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 2yzb_1_F 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 -0.003 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 1.922 122.319 120.400 -0.004 0.000 2.183 12 K HA 0.685 5.005 4.320 0.000 0.000 0.274 12 K C -0.689 175.908 176.600 -0.005 0.000 1.009 12 K CA -0.582 55.703 56.287 -0.004 0.000 0.888 12 K CB 2.320 34.818 32.500 -0.004 0.000 1.078 12 K HN 0.091 nan 8.250 nan 0.000 0.459 13 V N 4.004 123.915 119.914 -0.005 0.000 2.532 13 V HA 0.398 4.518 4.120 0.000 0.000 0.295 13 V C -0.214 175.875 176.094 -0.008 0.000 1.041 13 V CA -0.719 61.578 62.300 -0.006 0.000 0.926 13 V CB 1.557 33.378 31.823 -0.004 0.000 0.992 13 V HN 0.589 nan 8.190 nan 0.000 0.457 14 V N 3.070 122.977 119.914 -0.011 0.000 2.925 14 V HA 0.701 4.821 4.120 0.000 0.000 0.311 14 V C -0.876 175.201 176.094 -0.027 0.000 1.104 14 V CA -1.153 61.137 62.300 -0.017 0.000 0.954 14 V CB 1.877 33.691 31.823 -0.015 0.000 1.022 14 V HN 0.687 nan 8.190 nan 0.000 0.427 15 L N 4.110 125.309 121.223 -0.041 0.000 2.360 15 L HA 0.835 5.175 4.340 0.000 0.000 0.276 15 L C 0.684 177.513 176.870 -0.069 0.000 1.121 15 L CA 1.387 56.180 54.840 -0.078 0.000 0.845 15 L CB 0.665 42.648 42.059 -0.128 0.000 1.143 15 L HN 1.088 nan 8.230 nan 0.000 0.452 16 G N 3.592 112.351 108.800 -0.067 0.000 3.075 16 G HA2 0.251 4.211 3.960 0.000 0.000 0.156 16 G HA3 0.251 4.211 3.960 0.000 0.000 0.156 16 G C -0.641 174.230 174.900 -0.049 0.000 1.403 16 G CA -0.612 44.461 45.100 -0.045 0.000 1.033 16 G HN 0.646 nan 8.290 nan 0.000 0.589 17 Q N 0.371 120.154 119.800 -0.028 0.000 2.386 17 Q HA 0.318 4.658 4.340 0.000 0.000 0.282 17 Q C -0.478 175.509 176.000 -0.022 0.000 1.050 17 Q CA 0.693 56.487 55.803 -0.016 0.000 0.918 17 Q CB 0.507 29.240 28.738 -0.008 0.000 1.266 17 Q HN 0.667 nan 8.270 nan 0.000 0.423 18 N N -0.113 118.591 118.700 0.008 0.000 2.859 18 N HA 0.354 5.094 4.740 0.000 0.000 0.250 18 N C -1.968 173.600 175.510 0.096 0.000 1.341 18 N CA -0.929 52.139 53.050 0.030 0.000 0.881 18 N CB 1.377 39.835 38.487 -0.049 0.000 1.516 18 N HN 0.571 nan 8.380 nan 0.000 0.503 19 Q N -0.787 119.067 119.800 0.090 0.000 2.527 19 Q HA 0.536 4.876 4.340 0.000 0.000 0.280 19 Q C -1.912 174.122 176.000 0.056 0.000 0.977 19 Q CA -1.104 54.733 55.803 0.055 0.000 0.837 19 Q CB 1.901 30.600 28.738 -0.064 0.000 1.454 19 Q HN 0.825 nan 8.270 nan 0.000 0.387 20 Y N -1.341 118.814 120.300 -0.242 0.000 2.624 20 Y HA 0.894 5.444 4.550 0.000 0.000 0.334 20 Y C -0.742 174.981 175.900 -0.295 0.000 1.155 20 Y CA -0.027 57.919 58.100 -0.257 0.000 1.046 20 Y CB 1.465 39.743 38.460 -0.303 0.000 1.316 20 Y HN 1.121 nan 8.280 nan 0.000 0.457 21 G N 1.651 110.152 108.800 -0.498 0.000 2.335 21 G HA2 0.403 4.363 3.960 0.000 0.000 0.291 21 G HA3 0.403 4.363 3.960 0.000 0.000 0.291 21 G C -2.213 172.534 174.900 -0.256 0.000 1.261 21 G CA -1.201 43.566 45.100 -0.554 0.000 0.871 21 G HN 0.640 nan 8.290 nan 0.000 0.491 22 K N 0.170 120.438 120.400 -0.219 0.000 2.185 22 K HA 0.795 5.116 4.320 0.000 0.000 0.269 22 K C -0.033 176.505 176.600 -0.104 0.000 0.987 22 K CA 0.171 56.390 56.287 -0.114 0.000 0.865 22 K CB 1.287 33.744 32.500 -0.071 0.000 1.090 22 K HN 1.030 nan 8.250 nan 0.000 0.450 23 A N 3.467 126.246 122.820 -0.070 0.000 2.340 23 A HA 0.460 4.780 4.320 0.000 0.000 0.331 23 A C -0.900 176.671 177.584 -0.022 0.000 1.140 23 A CA -0.465 51.538 52.037 -0.057 0.000 0.801 23 A CB 0.267 19.233 19.000 -0.056 0.000 1.234 23 A HN 0.928 nan 8.150 nan 0.000 0.469 24 E N -0.095 120.097 120.200 -0.013 0.000 2.240 24 E HA -0.129 4.221 4.350 0.000 0.000 0.194 24 E C -0.831 175.791 176.600 0.037 0.000 1.385 24 E CA 0.422 56.834 56.400 0.020 0.000 0.686 24 E CB -1.543 28.175 29.700 0.030 0.000 1.125 24 E HN 0.388 nan 8.360 nan 0.000 0.359 25 V N 2.355 122.279 119.914 0.018 0.000 2.372 25 V HA 0.102 4.222 4.120 0.000 0.000 0.261 25 V C 0.872 176.993 176.094 0.044 0.000 1.055 25 V CA -0.196 62.118 62.300 0.023 0.000 0.930 25 V CB 0.806 32.580 31.823 -0.081 0.000 1.031 25 V HN 0.207 nan 8.190 nan 0.000 0.479 26 R N 4.405 124.984 120.500 0.131 0.000 2.242 26 R HA 0.375 4.715 4.340 0.000 0.000 0.334 26 R C -0.606 175.821 176.300 0.212 0.000 1.071 26 R CA -0.410 55.789 56.100 0.164 0.000 0.922 26 R CB 0.902 31.300 30.300 0.163 0.000 1.023 26 R HN 0.542 nan 8.270 nan 0.000 0.458 27 L N 3.154 124.463 121.223 0.143 0.000 2.346 27 L HA 0.500 4.840 4.340 0.000 0.000 0.276 27 L C -1.053 175.896 176.870 0.131 0.000 1.006 27 L CA -0.656 54.278 54.840 0.156 0.000 0.817 27 L CB 2.224 44.268 42.059 -0.025 0.000 1.272 27 L HN 0.242 nan 8.230 nan 0.000 0.421 28 V N 4.352 124.342 119.914 0.127 0.000 2.482 28 V HA 0.510 4.630 4.120 0.000 0.000 0.295 28 V C -0.705 175.398 176.094 0.015 0.000 1.026 28 V CA -0.675 61.654 62.300 0.049 0.000 0.856 28 V CB 1.597 33.426 31.823 0.010 0.000 1.001 28 V HN 0.760 nan 8.190 nan 0.000 0.424 29 K N 4.632 125.017 120.400 -0.025 0.000 2.339 29 K HA 0.653 4.973 4.320 0.000 0.000 0.264 29 K C -1.211 175.295 176.600 -0.156 0.000 0.986 29 K CA -0.304 55.946 56.287 -0.062 0.000 0.866 29 K CB 1.615 34.081 32.500 -0.056 0.000 1.103 29 K HN 0.390 nan 8.250 nan 0.000 0.441 30 V N 4.287 124.111 119.914 -0.149 0.000 2.394 30 V HA 0.367 4.487 4.120 0.000 0.000 0.282 30 V C -0.333 175.646 176.094 -0.192 0.000 1.031 30 V CA -0.691 61.497 62.300 -0.186 0.000 0.881 30 V CB 1.699 33.417 31.823 -0.176 0.000 0.982 30 V HN 0.853 nan 8.190 nan 0.000 0.451 31 T N 6.158 120.600 114.554 -0.187 0.000 2.743 31 T HA 0.409 4.759 4.350 0.000 0.000 0.292 31 T C 0.486 175.070 174.700 -0.193 0.000 0.972 31 T CA -0.502 61.499 62.100 -0.165 0.000 0.967 31 T CB 0.181 68.969 68.868 -0.133 0.000 0.926 31 T HN 0.820 nan 8.240 nan 0.000 0.459 32 R N 1.512 121.866 120.500 -0.243 0.000 2.688 32 R HA 0.188 4.528 4.340 0.000 0.000 0.396 32 R C 0.100 176.321 176.300 -0.131 0.000 1.081 32 R CA -0.576 55.325 56.100 -0.333 0.000 1.093 32 R CB -0.638 29.159 30.300 -0.838 0.000 1.338 32 R HN 0.397 nan 8.270 nan 0.000 0.613 33 N N 0.454 119.114 118.700 -0.066 0.000 2.512 33 N HA -0.118 4.622 4.740 0.000 0.000 0.183 33 N C 0.474 175.989 175.510 0.008 0.000 1.073 33 N CA 1.187 54.219 53.050 -0.030 0.000 0.911 33 N CB 0.153 38.624 38.487 -0.027 0.000 0.964 33 N HN 0.503 nan 8.380 nan 0.000 0.447 34 T N -5.607 108.972 114.554 0.042 0.000 2.831 34 T HA 0.730 5.080 4.350 0.000 0.000 0.287 34 T C 0.773 175.575 174.700 0.170 0.000 1.070 34 T CA -0.516 61.631 62.100 0.079 0.000 1.010 34 T CB 1.294 70.201 68.868 0.064 0.000 1.264 34 T HN -0.057 nan 8.240 nan 0.000 0.532 35 A N -0.005 122.900 122.820 0.142 0.000 2.119 35 A HA 0.223 4.543 4.320 0.000 0.000 0.217 35 A C 1.530 179.206 177.584 0.155 0.000 1.153 35 A CA 0.620 52.747 52.037 0.150 0.000 0.692 35 A CB -0.601 18.435 19.000 0.059 0.000 0.799 35 A HN 0.655 nan 8.150 nan 0.000 0.458 36 R N 1.505 122.106 120.500 0.167 0.000 2.419 36 R HA 0.218 4.558 4.340 0.000 0.000 0.305 36 R C -0.728 175.749 176.300 0.295 0.000 1.242 36 R CA -0.119 56.073 56.100 0.154 0.000 1.105 36 R CB -1.062 29.293 30.300 0.091 0.000 1.116 36 R HN 0.636 nan 8.270 nan 0.000 0.523 37 H N 1.869 121.043 119.070 0.174 0.000 2.629 37 H HA 0.168 4.725 4.556 0.000 0.000 0.357 37 H C -0.123 175.346 175.328 0.234 0.000 1.121 37 H CA -0.462 55.703 56.048 0.194 0.000 1.406 37 H CB 1.143 31.063 29.762 0.264 0.000 1.456 37 H HN 0.393 nan 8.280 nan 0.000 0.579 38 E N 2.235 122.540 120.200 0.174 0.000 2.227 38 E HA 0.344 4.694 4.350 0.000 0.000 0.268 38 E C -0.485 176.010 176.600 -0.174 0.000 0.907 38 E CA -0.789 55.632 56.400 0.034 0.000 0.786 38 E CB 2.642 32.334 29.700 -0.014 0.000 1.191 38 E HN 0.355 nan 8.360 nan 0.000 0.411 39 I N 1.835 122.210 120.570 -0.325 0.000 2.465 39 I HA 0.283 4.453 4.170 0.000 0.000 0.291 39 I C -0.287 175.679 176.117 -0.252 0.000 1.014 39 I CA -0.558 60.470 61.300 -0.453 0.000 1.093 39 I CB 1.651 39.083 38.000 -0.947 0.000 1.267 39 I HN 0.339 nan 8.210 nan 0.000 0.431 40 Q N 3.776 123.453 119.800 -0.205 0.000 2.309 40 Q HA 0.355 4.696 4.340 0.000 0.000 0.270 40 Q C -1.287 174.706 176.000 -0.011 0.000 1.023 40 Q CA -0.639 55.104 55.803 -0.101 0.000 0.758 40 Q CB 2.728 31.341 28.738 -0.208 0.000 1.247 40 Q HN 0.382 nan 8.270 nan 0.000 0.455 41 D N 3.734 124.186 120.400 0.086 0.000 2.425 41 D HA 0.480 5.120 4.640 0.000 0.000 0.240 41 D C -1.321 175.042 176.300 0.105 0.000 1.080 41 D CA -0.238 53.886 54.000 0.206 0.000 0.836 41 D CB 0.843 41.965 40.800 0.536 0.000 1.125 41 D HN 0.450 nan 8.370 nan 0.000 0.525 42 L N 2.973 124.239 121.223 0.071 0.000 2.371 42 L HA 0.502 4.842 4.340 0.000 0.000 0.262 42 L C 0.060 176.941 176.870 0.018 0.000 1.006 42 L CA -0.953 53.840 54.840 -0.079 0.000 0.818 42 L CB 2.434 44.427 42.059 -0.110 0.000 1.354 42 L HN 0.284 nan 8.230 nan 0.000 0.415 43 N N 1.177 119.830 118.700 -0.079 0.000 2.569 43 N HA 0.462 5.202 4.740 0.000 0.000 0.254 43 N C -1.533 173.955 175.510 -0.037 0.000 1.004 43 N CA -0.353 52.723 53.050 0.043 0.000 0.904 43 N CB 1.550 40.122 38.487 0.141 0.000 1.165 43 N HN 0.247 nan 8.380 nan 0.000 0.513 44 V N 2.237 122.139 119.914 -0.019 0.000 2.532 44 V HA 0.473 4.593 4.120 0.000 0.000 0.295 44 V C 0.232 176.309 176.094 -0.028 0.000 1.041 44 V CA -0.284 62.002 62.300 -0.022 0.000 0.926 44 V CB 1.672 33.497 31.823 0.003 0.000 0.992 44 V HN 0.538 nan 8.190 nan 0.000 0.457 45 T N 2.916 117.450 114.554 -0.034 0.000 2.879 45 T HA 0.456 4.806 4.350 0.000 0.000 0.290 45 T C -0.524 174.123 174.700 -0.088 0.000 0.993 45 T CA -0.400 61.657 62.100 -0.071 0.000 0.975 45 T CB 1.525 70.338 68.868 -0.093 0.000 0.981 45 T HN 0.707 nan 8.240 nan 0.000 0.439 46 S N 3.364 118.980 115.700 -0.141 0.000 2.519 46 S HA 0.588 5.058 4.470 0.000 0.000 0.309 46 S C -1.225 173.073 174.600 -0.503 0.000 1.100 46 S CA -0.602 57.455 58.200 -0.238 0.000 1.059 46 S CB 0.819 64.037 63.200 0.030 0.000 1.008 46 S HN 0.670 nan 8.310 nan 0.000 0.478 47 Q N 3.488 122.799 119.800 -0.815 0.000 2.331 47 Q HA 0.532 4.873 4.340 0.000 0.000 0.272 47 Q C -1.264 174.232 176.000 -0.839 0.000 1.062 47 Q CA -0.690 54.668 55.803 -0.741 0.000 0.806 47 Q CB 2.242 30.664 28.738 -0.526 0.000 1.312 47 Q HN 0.640 nan 8.270 nan 0.000 0.431 48 L N 1.740 122.547 121.223 -0.694 0.000 2.344 48 L HA 0.672 5.013 4.340 0.000 0.000 0.272 48 L C -0.188 176.698 176.870 0.025 0.000 1.035 48 L CA -0.829 53.810 54.840 -0.336 0.000 0.807 48 L CB 1.352 43.266 42.059 -0.243 0.000 1.237 48 L HN 0.425 nan 8.230 nan 0.000 0.442 49 R N 0.456 121.076 120.500 0.199 0.000 2.750 49 R HA 0.840 5.180 4.340 0.000 0.000 0.281 49 R C -0.286 176.178 176.300 0.273 0.000 0.972 49 R CA -0.510 55.773 56.100 0.306 0.000 0.912 49 R CB 2.309 32.664 30.300 0.091 0.000 1.187 49 R HN 0.884 nan 8.270 nan 0.000 0.464 50 G N 0.825 109.699 108.800 0.123 0.000 2.441 50 G HA2 -0.073 3.887 3.960 0.000 0.000 0.222 50 G HA3 -0.073 3.887 3.960 0.000 0.000 0.222 50 G C -1.785 172.889 174.900 -0.377 0.000 1.254 50 G CA -0.705 44.279 45.100 -0.194 0.000 0.959 50 G HN 0.526 nan 8.290 nan 0.000 0.474 51 D N 0.293 120.405 120.400 -0.480 0.000 2.441 51 D HA 0.572 5.212 4.640 0.000 0.000 0.221 51 D C -0.223 175.846 176.300 -0.386 0.000 1.156 51 D CA -0.457 53.375 54.000 -0.280 0.000 0.896 51 D CB -0.294 40.462 40.800 -0.073 0.000 1.028 51 D HN 0.225 nan 8.370 nan 0.000 0.509 52 F N 2.030 122.079 119.950 0.166 0.000 2.805 52 F HA 0.193 4.721 4.527 0.001 0.000 0.317 52 F C 1.751 177.638 175.800 0.146 0.000 1.146 52 F CA -0.616 57.479 58.000 0.159 0.000 1.265 52 F CB 0.611 39.724 39.000 0.189 0.000 0.992 52 F HN 0.271 nan 8.300 nan 0.000 0.511 53 E N 1.921 122.219 120.200 0.164 0.000 2.033 53 E HA -0.235 4.115 4.350 0.000 0.000 0.199 53 E C 2.325 178.974 176.600 0.081 0.000 1.011 53 E CA 2.015 58.467 56.400 0.087 0.000 0.815 53 E CB -0.136 29.581 29.700 0.028 0.000 0.755 53 E HN 0.323 nan 8.360 nan 0.000 0.451 54 A N 0.668 123.495 122.820 0.011 0.000 1.933 54 A HA -0.076 4.244 4.320 0.000 0.000 0.218 54 A C 2.445 180.006 177.584 -0.039 0.000 1.175 54 A CA 2.229 54.235 52.037 -0.051 0.000 0.628 54 A CB -1.077 17.826 19.000 -0.162 0.000 0.814 54 A HN 0.415 nan 8.150 nan 0.000 0.444 55 A N -0.806 122.007 122.820 -0.011 0.000 1.908 55 A HA -0.172 4.148 4.320 0.000 0.000 0.218 55 A C 1.974 179.484 177.584 -0.125 0.000 1.181 55 A CA 2.064 54.046 52.037 -0.091 0.000 0.627 55 A CB -0.768 18.159 19.000 -0.122 0.000 0.818 55 A HN 0.680 nan 8.150 nan 0.000 0.445 56 H N -0.620 118.417 119.070 -0.054 0.000 2.355 56 H HA -0.020 4.536 4.556 0.000 0.000 0.303 56 H C 2.637 177.938 175.328 -0.045 0.000 1.061 56 H CA 2.084 58.102 56.048 -0.051 0.000 1.368 56 H CB -0.315 29.432 29.762 -0.025 0.000 1.412 56 H HN 0.640 nan 8.280 nan 0.000 0.523 57 T N -2.434 112.176 114.554 0.094 0.000 2.942 57 T HA 0.134 4.484 4.350 0.000 0.000 0.265 57 T C 1.963 176.660 174.700 -0.005 0.000 1.062 57 T CA 0.857 62.976 62.100 0.032 0.000 1.139 57 T CB -0.076 68.803 68.868 0.020 0.000 0.883 57 T HN 0.309 nan 8.240 nan 0.000 0.468 58 A N 0.151 122.956 122.820 -0.024 0.000 2.287 58 A HA 0.690 5.010 4.320 0.000 0.000 0.214 58 A C 1.883 179.430 177.584 -0.061 0.000 1.228 58 A CA 0.553 52.564 52.037 -0.044 0.000 0.939 58 A CB -0.233 18.735 19.000 -0.053 0.000 0.992 58 A HN 1.339 nan 8.150 nan 0.000 0.502 59 G N 0.290 109.044 108.800 -0.077 0.000 2.136 59 G HA2 -0.228 3.732 3.960 0.000 0.000 0.242 59 G HA3 -0.228 3.732 3.960 0.000 0.000 0.242 59 G C -0.195 174.640 174.900 -0.108 0.000 0.989 59 G CA 0.315 45.356 45.100 -0.099 0.000 0.682 59 G HN 0.630 nan 8.290 nan 0.000 0.522 60 D N 0.385 120.715 120.400 -0.116 0.000 2.325 60 D HA 0.320 4.960 4.640 0.000 0.000 0.251 60 D C 1.009 177.211 176.300 -0.165 0.000 1.196 60 D CA -0.603 53.314 54.000 -0.137 0.000 0.866 60 D CB 0.182 40.887 40.800 -0.158 0.000 1.101 60 D HN 0.092 nan 8.370 nan 0.000 0.476 61 N N 3.051 121.663 118.700 -0.148 0.000 2.276 61 N HA 0.075 4.815 4.740 0.000 0.000 0.212 61 N C 1.199 176.625 175.510 -0.140 0.000 1.127 61 N CA 0.030 52.993 53.050 -0.145 0.000 0.834 61 N CB 0.715 39.132 38.487 -0.117 0.000 1.014 61 N HN 0.496 nan 8.380 nan 0.000 0.491 62 A N 0.382 123.078 122.820 -0.207 0.000 1.940 62 A HA -0.188 4.132 4.320 0.000 0.000 0.219 62 A C 1.435 178.847 177.584 -0.286 0.000 1.176 62 A CA 1.405 53.304 52.037 -0.230 0.000 0.631 62 A CB -0.434 18.376 19.000 -0.317 0.000 0.814 62 A HN 0.270 nan 8.150 nan 0.000 0.446 63 H N -1.373 117.388 119.070 -0.514 0.000 2.539 63 H HA 0.238 4.794 4.556 0.000 0.000 0.269 63 H C 0.001 175.335 175.328 0.010 0.000 0.980 63 H CA -0.159 55.378 56.048 -0.852 0.000 1.152 63 H CB -0.234 29.003 29.762 -0.874 0.000 1.407 63 H HN 0.170 nan 8.280 nan 0.000 0.564 64 V N 2.602 122.569 119.914 0.089 0.000 2.313 64 V HA 0.037 4.157 4.120 0.000 0.000 0.252 64 V C 0.381 176.547 176.094 0.119 0.000 1.112 64 V CA -0.449 61.870 62.300 0.032 0.000 0.984 64 V CB 0.444 32.132 31.823 -0.225 0.000 1.157 64 V HN -0.054 nan 8.190 nan 0.000 0.493 65 V N 5.462 125.511 119.914 0.226 0.000 2.425 65 V HA 0.247 4.367 4.120 0.000 0.000 0.276 65 V C 1.181 177.349 176.094 0.124 0.000 1.017 65 V CA -0.050 62.294 62.300 0.072 0.000 1.062 65 V CB 0.537 32.242 31.823 -0.196 0.000 0.997 65 V HN 0.945 nan 8.190 nan 0.000 0.476 66 A N 4.645 127.519 122.820 0.089 0.000 2.555 66 A HA 0.180 4.500 4.320 0.000 0.000 0.233 66 A C 1.741 179.360 177.584 0.058 0.000 1.060 66 A CA 0.573 52.657 52.037 0.078 0.000 0.759 66 A CB 0.048 19.080 19.000 0.053 0.000 0.995 66 A HN 1.144 nan 8.150 nan 0.000 0.506 67 T N -0.702 113.885 114.554 0.054 0.000 2.833 67 T HA -0.195 4.156 4.350 0.000 0.000 0.269 67 T C 1.254 175.953 174.700 -0.001 0.000 1.054 67 T CA 1.958 64.048 62.100 -0.017 0.000 1.135 67 T CB -0.447 68.414 68.868 -0.011 0.000 0.869 67 T HN 0.742 nan 8.240 nan 0.000 0.466 68 D N 1.033 121.450 120.400 0.027 0.000 2.144 68 D HA -0.089 4.551 4.640 0.000 0.000 0.199 68 D C 2.145 178.484 176.300 0.065 0.000 0.984 68 D CA 1.496 55.524 54.000 0.045 0.000 0.834 68 D CB -0.372 40.454 40.800 0.043 0.000 0.955 68 D HN 0.401 nan 8.370 nan 0.000 0.465 69 T N -0.289 114.308 114.554 0.072 0.000 2.777 69 T HA -0.134 4.216 4.350 0.000 0.000 0.266 69 T C 1.865 176.646 174.700 0.135 0.000 1.040 69 T CA 0.976 63.141 62.100 0.109 0.000 1.141 69 T CB -0.207 68.743 68.868 0.137 0.000 0.868 69 T HN 0.272 nan 8.240 nan 0.000 0.444 70 Q N 0.644 120.496 119.800 0.088 0.000 2.084 70 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 70 Q C 2.417 178.468 176.000 0.085 0.000 0.978 70 Q CA 1.175 57.042 55.803 0.106 0.000 0.844 70 Q CB -0.158 28.471 28.738 -0.181 0.000 0.898 70 Q HN 0.436 nan 8.270 nan 0.000 0.426 71 K N 0.768 121.196 120.400 0.046 0.000 2.026 71 K HA -0.181 4.139 4.320 0.000 0.000 0.208 71 K C 1.586 178.254 176.600 0.112 0.000 1.048 71 K CA 1.444 57.766 56.287 0.058 0.000 0.929 71 K CB 0.019 32.583 32.500 0.106 0.000 0.713 71 K HN 0.136 nan 8.250 nan 0.000 0.439 72 N N 0.435 119.217 118.700 0.136 0.000 2.149 72 N HA -0.118 4.622 4.740 0.000 0.000 0.188 72 N C 1.673 177.210 175.510 0.046 0.000 1.019 72 N CA 1.771 54.912 53.050 0.151 0.000 0.857 72 N CB -0.731 37.816 38.487 0.100 0.000 0.997 72 N HN 0.279 nan 8.380 nan 0.000 0.426 73 T N 0.865 115.378 114.554 -0.068 0.000 2.788 73 T HA -0.047 4.303 4.350 0.000 0.000 0.268 73 T C 2.178 176.602 174.700 -0.460 0.000 1.044 73 T CA 0.769 62.630 62.100 -0.398 0.000 1.139 73 T CB -0.328 68.261 68.868 -0.465 0.000 0.867 73 T HN -0.017 nan 8.240 nan 0.000 0.454 74 V N 0.368 120.139 119.914 -0.238 0.000 2.287 74 V HA -0.196 3.924 4.120 0.000 0.000 0.248 74 V C 2.153 178.227 176.094 -0.033 0.000 1.053 74 V CA 1.654 63.853 62.300 -0.168 0.000 1.027 74 V CB -0.767 30.909 31.823 -0.245 0.000 0.646 74 V HN 0.480 nan 8.190 nan 0.000 0.447 75 Y N 0.452 120.798 120.300 0.076 0.000 2.242 75 Y HA -0.041 4.509 4.550 0.000 0.000 0.291 75 Y C 2.490 178.451 175.900 0.102 0.000 1.137 75 Y CA 1.040 59.193 58.100 0.088 0.000 1.181 75 Y CB -0.990 37.499 38.460 0.049 0.000 0.989 75 Y HN 0.180 nan 8.280 nan 0.000 0.527 76 A N -0.363 122.576 122.820 0.200 0.000 1.898 76 A HA -0.152 4.168 4.320 0.000 0.000 0.216 76 A C 2.147 179.917 177.584 0.312 0.000 1.181 76 A CA 1.245 53.390 52.037 0.180 0.000 0.620 76 A CB -1.283 17.768 19.000 0.084 0.000 0.819 76 A HN 0.517 nan 8.150 nan 0.000 0.442 77 F N -0.199 119.777 119.950 0.043 0.000 2.293 77 F HA -0.114 4.413 4.527 0.000 0.000 0.300 77 F C 2.757 178.711 175.800 0.257 0.000 1.086 77 F CA 0.238 58.280 58.000 0.070 0.000 1.375 77 F CB 0.019 38.978 39.000 -0.070 0.000 1.045 77 F HN 0.335 nan 8.300 nan 0.000 0.516 78 A N 0.364 123.456 122.820 0.453 0.000 2.015 78 A HA -0.227 4.093 4.320 0.000 0.000 0.219 78 A C 1.969 179.696 177.584 0.238 0.000 1.163 78 A CA 1.411 53.608 52.037 0.268 0.000 0.646 78 A CB -0.598 18.482 19.000 0.133 0.000 0.806 78 A HN 0.257 nan 8.150 nan 0.000 0.448 79 R N 0.977 121.597 120.500 0.200 0.000 2.091 79 R HA -0.147 4.194 4.340 0.000 0.000 0.238 79 R C 1.028 177.381 176.300 0.089 0.000 1.136 79 R CA 2.148 58.321 56.100 0.121 0.000 0.959 79 R CB -0.618 29.746 30.300 0.106 0.000 0.856 79 R HN 0.493 nan 8.270 nan 0.000 0.437 80 D N -0.263 120.200 120.400 0.105 0.000 2.348 80 D HA 0.091 4.731 4.640 0.000 0.000 0.216 80 D C 0.827 177.166 176.300 0.065 0.000 0.970 80 D CA 1.325 55.359 54.000 0.057 0.000 0.889 80 D CB -0.122 40.689 40.800 0.018 0.000 0.912 80 D HN 0.473 nan 8.370 nan 0.000 0.524 81 G N 0.891 109.772 108.800 0.135 0.000 2.795 81 G HA2 -0.013 3.947 3.960 0.000 0.000 0.664 81 G HA3 -0.013 3.947 3.960 0.000 0.000 0.664 81 G C -0.693 174.350 174.900 0.239 0.000 1.381 81 G CA -0.452 44.681 45.100 0.055 0.000 0.853 81 G HN 0.232 nan 8.290 nan 0.000 0.545 82 F N -3.410 116.499 119.950 -0.068 0.000 2.665 82 F HA 0.828 5.355 4.527 0.000 0.000 0.308 82 F C 0.710 176.491 175.800 -0.031 0.000 1.112 82 F CA -0.396 57.588 58.000 -0.026 0.000 0.972 82 F CB 0.736 39.739 39.000 0.004 0.000 1.295 82 F HN 1.311 nan 8.300 nan 0.000 0.440 83 A N 0.802 123.676 122.820 0.090 0.000 1.897 83 A HA 0.361 4.681 4.320 0.000 0.000 0.215 83 A C 0.938 178.569 177.584 0.079 0.000 1.181 83 A CA 1.833 53.890 52.037 0.034 0.000 0.620 83 A CB -0.685 18.358 19.000 0.073 0.000 0.821 83 A HN 1.185 nan 8.150 nan 0.000 0.443 84 T N -6.407 108.264 114.554 0.195 0.000 2.841 84 T HA 0.442 4.793 4.350 0.000 0.000 0.296 84 T C 0.600 175.440 174.700 0.233 0.000 1.166 84 T CA 0.260 62.470 62.100 0.184 0.000 1.007 84 T CB 1.136 70.111 68.868 0.178 0.000 1.253 84 T HN -0.064 nan 8.240 nan 0.000 0.511 85 T N 0.841 115.461 114.554 0.110 0.000 2.746 85 T HA -0.053 4.297 4.350 0.000 0.000 0.267 85 T C 1.617 176.272 174.700 -0.074 0.000 1.039 85 T CA 1.889 64.011 62.100 0.036 0.000 1.142 85 T CB -0.398 68.431 68.868 -0.065 0.000 0.866 85 T HN 0.762 nan 8.240 nan 0.000 0.444 86 E N 1.236 121.275 120.200 -0.269 0.000 2.077 86 E HA -0.102 4.248 4.350 0.000 0.000 0.193 86 E C 2.230 178.626 176.600 -0.338 0.000 0.989 86 E CA 1.026 57.124 56.400 -0.503 0.000 0.800 86 E CB -0.143 28.738 29.700 -1.366 0.000 0.746 86 E HN 0.585 nan 8.360 nan 0.000 0.452 87 E N -0.530 119.558 120.200 -0.186 0.000 2.208 87 E HA -0.135 4.215 4.350 0.000 0.000 0.193 87 E C 1.575 178.176 176.600 0.001 0.000 0.988 87 E CA 0.408 56.789 56.400 -0.032 0.000 0.828 87 E CB -0.099 29.657 29.700 0.094 0.000 0.763 87 E HN 0.204 nan 8.360 nan 0.000 0.478 88 F N 1.339 121.191 119.950 -0.162 0.000 2.146 88 F HA -0.089 4.439 4.527 0.000 0.000 0.298 88 F C 1.768 177.418 175.800 -0.250 0.000 1.096 88 F CA 1.139 58.964 58.000 -0.291 0.000 1.275 88 F CB -0.132 38.463 39.000 -0.676 0.000 1.008 88 F HN -0.096 nan 8.300 nan 0.000 0.480 89 L N -0.430 120.640 121.223 -0.255 0.000 2.083 89 L HA -0.227 4.113 4.340 0.000 0.000 0.209 89 L C 2.519 179.186 176.870 -0.339 0.000 1.083 89 L CA 1.003 55.663 54.840 -0.299 0.000 0.752 89 L CB -0.823 41.164 42.059 -0.120 0.000 0.899 89 L HN 0.209 nan 8.230 nan 0.000 0.433 90 L N -0.395 120.677 121.223 -0.251 0.000 2.046 90 L HA -0.229 4.111 4.340 0.000 0.000 0.208 90 L C 2.911 179.610 176.870 -0.285 0.000 1.077 90 L CA 1.260 55.966 54.840 -0.224 0.000 0.747 90 L CB -0.414 41.568 42.059 -0.130 0.000 0.896 90 L HN 0.254 nan 8.230 nan 0.000 0.432 91 R N 0.239 120.562 120.500 -0.294 0.000 2.081 91 R HA -0.162 4.178 4.340 0.000 0.000 0.235 91 R C 2.317 178.440 176.300 -0.294 0.000 1.131 91 R CA 1.303 57.214 56.100 -0.315 0.000 0.960 91 R CB -0.168 29.911 30.300 -0.369 0.000 0.856 91 R HN 0.314 nan 8.270 nan 0.000 0.436 92 L N -0.487 120.489 121.223 -0.413 0.000 2.017 92 L HA -0.081 4.259 4.340 0.000 0.000 0.208 92 L C 2.589 179.015 176.870 -0.741 0.000 1.073 92 L CA 1.471 56.032 54.840 -0.464 0.000 0.745 92 L CB -0.751 40.947 42.059 -0.602 0.000 0.894 92 L HN 0.437 nan 8.230 nan 0.000 0.432 93 G N -0.019 108.097 108.800 -1.140 0.000 2.418 93 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 93 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 93 G C 1.674 176.179 174.900 -0.658 0.000 1.158 93 G CA 0.636 44.782 45.100 -1.589 0.000 0.771 93 G HN 0.309 nan 8.290 nan 0.000 0.545 94 K N -0.535 119.633 120.400 -0.387 0.000 2.148 94 K HA -0.057 4.263 4.320 0.000 0.000 0.204 94 K C 2.198 178.696 176.600 -0.170 0.000 1.050 94 K CA 1.141 57.301 56.287 -0.211 0.000 0.942 94 K CB -0.223 32.176 32.500 -0.168 0.000 0.724 94 K HN 0.510 nan 8.250 nan 0.000 0.446 95 H N 0.188 119.092 119.070 -0.278 0.000 2.321 95 H HA -0.113 4.443 4.556 0.000 0.000 0.300 95 H C 1.576 176.752 175.328 -0.254 0.000 1.087 95 H CA 1.816 57.705 56.048 -0.267 0.000 1.319 95 H CB -0.106 29.515 29.762 -0.235 0.000 1.379 95 H HN 0.058 nan 8.280 nan 0.000 0.501 96 F N 0.445 120.294 119.950 -0.168 0.000 2.163 96 F HA -0.092 4.435 4.527 0.000 0.000 0.297 96 F C 2.939 178.759 175.800 0.033 0.000 1.094 96 F CA 1.633 59.632 58.000 -0.001 0.000 1.290 96 F CB -1.058 38.072 39.000 0.216 0.000 1.017 96 F HN 0.395 nan 8.300 nan 0.000 0.483 97 T N -2.046 112.600 114.554 0.154 0.000 2.777 97 T HA -0.161 4.189 4.350 0.000 0.000 0.266 97 T C 1.615 176.284 174.700 -0.052 0.000 1.040 97 T CA 1.570 63.720 62.100 0.084 0.000 1.141 97 T CB -0.503 68.411 68.868 0.077 0.000 0.868 97 T HN 0.358 nan 8.240 nan 0.000 0.444 98 E N 0.950 121.074 120.200 -0.127 0.000 2.230 98 E HA 0.130 4.481 4.350 0.000 0.000 0.192 98 E C 2.448 178.863 176.600 -0.307 0.000 0.987 98 E CA 0.501 56.792 56.400 -0.182 0.000 0.841 98 E CB -0.291 29.312 29.700 -0.161 0.000 0.783 98 E HN 0.680 nan 8.360 nan 0.000 0.481 99 G N 0.533 109.053 108.800 -0.467 0.000 2.572 99 G HA2 -0.047 3.913 3.960 0.000 0.000 0.216 99 G HA3 -0.047 3.913 3.960 0.000 0.000 0.216 99 G C 0.153 174.295 174.900 -1.263 0.000 1.133 99 G CA 0.112 44.694 45.100 -0.864 0.000 0.791 99 G HN 0.011 nan 8.290 nan 0.000 0.538 100 F N 0.292 119.972 119.950 -0.451 0.000 2.579 100 F HA 0.359 4.887 4.527 0.000 0.000 0.325 100 F C 0.277 175.605 175.800 -0.786 0.000 1.162 100 F CA -1.368 56.121 58.000 -0.851 0.000 0.946 100 F CB 1.826 40.167 39.000 -1.097 0.000 1.211 100 F HN -0.154 nan 8.300 nan 0.000 0.447 101 D N 1.900 121.990 120.400 -0.517 0.000 2.149 101 D HA -0.207 4.433 4.640 0.000 0.000 0.198 101 D C 1.846 178.042 176.300 -0.173 0.000 0.990 101 D CA 1.852 55.713 54.000 -0.233 0.000 0.839 101 D CB -0.088 40.681 40.800 -0.052 0.000 0.948 101 D HN 0.784 nan 8.370 nan 0.000 0.460 102 W N 0.858 122.079 121.300 -0.133 0.000 2.800 102 W HA 0.189 4.849 4.660 0.000 0.000 0.249 102 W C 0.260 176.625 176.519 -0.257 0.000 1.294 102 W CA -0.263 56.899 57.345 -0.304 0.000 1.402 102 W CB -0.532 28.480 29.460 -0.746 0.000 1.126 102 W HN -0.349 nan 8.180 nan 0.000 0.652 103 V N 3.491 123.198 119.914 -0.345 0.000 2.353 103 V HA 0.092 4.212 4.120 0.000 0.000 0.264 103 V C 1.344 177.431 176.094 -0.012 0.000 1.049 103 V CA 0.681 62.930 62.300 -0.084 0.000 0.896 103 V CB 0.521 32.358 31.823 0.024 0.000 1.025 103 V HN 0.343 nan 8.190 nan 0.000 0.475 104 T N 1.027 115.591 114.554 0.018 0.000 3.037 104 T HA 0.447 4.797 4.350 0.000 0.000 0.251 104 T C 0.803 175.556 174.700 0.089 0.000 1.079 104 T CA 0.544 62.664 62.100 0.034 0.000 1.067 104 T CB 0.608 69.483 68.868 0.012 0.000 0.948 104 T HN 0.880 nan 8.240 nan 0.000 0.496 105 G N -1.086 107.798 108.800 0.140 0.000 2.500 105 G HA2 0.614 4.574 3.960 0.000 0.000 0.299 105 G HA3 0.614 4.574 3.960 0.000 0.000 0.299 105 G C -0.593 174.407 174.900 0.167 0.000 1.242 105 G CA -0.174 45.042 45.100 0.192 0.000 0.859 105 G HN 0.949 nan 8.290 nan 0.000 0.481 106 G N -1.353 107.426 108.800 -0.034 0.000 2.341 106 G HA2 0.543 4.503 3.960 0.000 0.000 0.293 106 G HA3 0.543 4.503 3.960 0.000 0.000 0.293 106 G C -1.799 172.607 174.900 -0.823 0.000 1.298 106 G CA -0.371 44.364 45.100 -0.608 0.000 0.868 106 G HN 0.702 nan 8.290 nan 0.000 0.540 107 R N -0.148 119.667 120.500 -1.142 0.000 2.502 107 R HA 0.508 4.849 4.340 0.000 0.000 0.300 107 R C -1.497 174.275 176.300 -0.880 0.000 0.984 107 R CA -0.830 54.855 56.100 -0.691 0.000 0.882 107 R CB 1.113 31.179 30.300 -0.391 0.000 1.180 107 R HN 0.525 nan 8.270 nan 0.000 0.444 108 W N 3.719 124.959 121.300 -0.101 0.000 2.475 108 W HA 0.608 5.268 4.660 0.000 0.000 0.320 108 W C -0.621 175.823 176.519 -0.125 0.000 1.022 108 W CA -0.752 56.524 57.345 -0.115 0.000 1.240 108 W CB 2.047 31.445 29.460 -0.104 0.000 1.328 108 W HN 0.596 nan 8.180 nan 0.000 0.439 109 A N 2.303 125.128 122.820 0.009 0.000 2.430 109 A HA 1.029 5.349 4.320 0.000 0.000 0.300 109 A C -1.231 176.323 177.584 -0.050 0.000 1.124 109 A CA -0.630 51.380 52.037 -0.044 0.000 0.766 109 A CB 1.902 20.851 19.000 -0.085 0.000 1.328 109 A HN 0.739 nan 8.150 nan 0.000 0.424 110 A N 0.385 123.150 122.820 -0.091 0.000 2.589 110 A HA 0.668 4.988 4.320 0.000 0.000 0.296 110 A C -1.224 176.235 177.584 -0.208 0.000 1.062 110 A CA -0.454 51.507 52.037 -0.126 0.000 0.686 110 A CB 1.116 20.056 19.000 -0.101 0.000 1.282 110 A HN 0.782 nan 8.150 nan 0.000 0.404 111 Q N 0.725 120.340 119.800 -0.308 0.000 2.282 111 Q HA 0.516 4.856 4.340 0.000 0.000 0.260 111 Q C -0.757 174.759 176.000 -0.807 0.000 0.964 111 Q CA -0.436 55.066 55.803 -0.501 0.000 0.880 111 Q CB 2.314 30.746 28.738 -0.511 0.000 1.286 111 Q HN 0.709 nan 8.270 nan 0.000 0.445 112 Q N 2.924 122.248 119.800 -0.794 0.000 2.322 112 Q HA 0.410 4.750 4.340 0.000 0.000 0.265 112 Q C -1.542 173.846 176.000 -1.020 0.000 0.985 112 Q CA -0.425 54.887 55.803 -0.819 0.000 0.849 112 Q CB 0.898 29.265 28.738 -0.620 0.000 1.274 112 Q HN 0.517 nan 8.270 nan 0.000 0.449 113 F N 3.144 122.844 119.950 -0.415 0.000 2.421 113 F HA 0.452 4.980 4.527 0.000 0.000 0.337 113 F C -0.345 175.187 175.800 -0.446 0.000 1.105 113 F CA -0.852 56.908 58.000 -0.400 0.000 1.049 113 F CB 0.946 39.833 39.000 -0.189 0.000 1.139 113 F HN 0.442 nan 8.300 nan 0.000 0.479 114 F N 0.998 120.998 119.950 0.083 0.000 2.399 114 F HA 0.432 4.959 4.527 0.000 0.000 0.334 114 F C -0.676 175.079 175.800 -0.076 0.000 1.097 114 F CA -0.809 57.230 58.000 0.065 0.000 1.076 114 F CB 1.021 40.062 39.000 0.068 0.000 1.162 114 F HN 0.367 nan 8.300 nan 0.000 0.495 115 W N 1.577 123.042 121.300 0.276 0.000 2.844 115 W HA 0.454 5.114 4.660 0.000 0.000 0.340 115 W C -1.118 175.554 176.519 0.254 0.000 1.093 115 W CA -0.573 56.897 57.345 0.207 0.000 1.212 115 W CB 1.466 30.972 29.460 0.077 0.000 1.422 115 W HN 0.269 nan 8.180 nan 0.000 0.515 116 D N 1.531 122.238 120.400 0.511 0.000 2.481 116 D HA 0.344 4.985 4.640 0.000 0.000 0.244 116 D C -0.138 176.408 176.300 0.410 0.000 1.057 116 D CA -0.901 53.326 54.000 0.378 0.000 0.848 116 D CB 1.669 42.600 40.800 0.219 0.000 1.388 116 D HN 0.135 nan 8.370 nan 0.000 0.475 117 R N 0.886 121.559 120.500 0.288 0.000 2.643 117 R HA 0.277 4.617 4.340 0.000 0.000 0.270 117 R C 0.279 176.589 176.300 0.017 0.000 1.061 117 R CA -0.110 56.011 56.100 0.035 0.000 1.107 117 R CB 0.773 31.053 30.300 -0.033 0.000 0.999 117 R HN 0.359 nan 8.270 nan 0.000 0.460 118 I N 3.259 123.786 120.570 -0.072 0.000 2.294 118 I HA -0.025 4.145 4.170 0.000 0.000 0.295 118 I C 0.172 176.279 176.117 -0.016 0.000 1.098 118 I CA 0.010 61.296 61.300 -0.024 0.000 1.277 118 I CB 0.262 38.227 38.000 -0.059 0.000 1.434 118 I HN 0.743 nan 8.210 nan 0.000 0.498 119 N N 4.318 123.019 118.700 0.002 0.000 2.740 119 N HA -0.254 4.486 4.740 0.000 0.000 0.248 119 N C 0.252 175.752 175.510 -0.017 0.000 1.062 119 N CA 1.129 54.178 53.050 -0.001 0.000 0.704 119 N CB -0.855 37.633 38.487 0.001 0.000 0.968 119 N HN 0.811 nan 8.380 nan 0.000 0.547 120 D N -1.885 118.503 120.400 -0.020 0.000 2.911 120 D HA -0.285 4.355 4.640 0.000 0.000 0.227 120 D C -0.331 175.914 176.300 -0.092 0.000 1.164 120 D CA 1.215 55.190 54.000 -0.041 0.000 0.782 120 D CB -0.997 39.782 40.800 -0.035 0.000 1.094 120 D HN 0.660 nan 8.370 nan 0.000 0.425 121 H N 0.258 119.197 119.070 -0.219 0.000 2.790 121 H HA 0.056 4.612 4.556 0.000 0.000 0.358 121 H C 0.907 176.007 175.328 -0.380 0.000 1.103 121 H CA 0.773 56.634 56.048 -0.311 0.000 1.426 121 H CB 0.997 30.535 29.762 -0.372 0.000 1.424 121 H HN 0.071 nan 8.280 nan 0.000 0.599 122 D N 0.909 121.038 120.400 -0.452 0.000 2.219 122 D HA -0.127 4.513 4.640 0.000 0.000 0.205 122 D C 1.014 177.237 176.300 -0.128 0.000 0.970 122 D CA 1.438 55.288 54.000 -0.251 0.000 0.851 122 D CB 0.064 40.701 40.800 -0.272 0.000 0.943 122 D HN 0.745 nan 8.370 nan 0.000 0.488 123 H N -2.765 116.318 119.070 0.021 0.000 3.038 123 H HA 0.671 5.228 4.556 0.000 0.000 0.238 123 H C -0.917 174.246 175.328 -0.276 0.000 1.246 123 H CA -0.503 55.469 56.048 -0.126 0.000 0.966 123 H CB -0.173 29.442 29.762 -0.245 0.000 2.394 123 H HN -0.056 nan 8.280 nan 0.000 0.633 124 A N 1.314 123.695 122.820 -0.732 0.000 2.359 124 A HA 0.643 4.964 4.320 0.000 0.000 0.303 124 A C -1.704 175.448 177.584 -0.720 0.000 1.066 124 A CA -0.489 51.212 52.037 -0.561 0.000 0.730 124 A CB 1.340 19.902 19.000 -0.731 0.000 1.211 124 A HN 0.214 nan 8.150 nan 0.000 0.439 125 F N 0.564 120.536 119.950 0.038 0.000 2.629 125 F HA 0.765 5.292 4.527 0.000 0.000 0.316 125 F C 0.576 176.602 175.800 0.377 0.000 1.081 125 F CA -0.621 57.497 58.000 0.198 0.000 0.954 125 F CB 2.315 41.442 39.000 0.212 0.000 1.337 125 F HN 0.589 nan 8.300 nan 0.000 0.474 126 S N 0.784 116.862 115.700 0.630 0.000 2.526 126 S HA 0.642 5.112 4.470 0.000 0.000 0.293 126 S C -0.871 173.882 174.600 0.254 0.000 1.092 126 S CA -1.099 57.352 58.200 0.419 0.000 0.980 126 S CB 2.000 65.319 63.200 0.197 0.000 1.048 126 S HN 0.534 nan 8.310 nan 0.000 0.483 127 R N 2.104 122.461 120.500 -0.237 0.000 2.491 127 R HA 0.223 4.563 4.340 0.000 0.000 0.283 127 R C -0.383 175.763 176.300 -0.257 0.000 1.072 127 R CA -0.113 55.573 56.100 -0.691 0.000 1.048 127 R CB 0.139 29.914 30.300 -0.876 0.000 0.983 127 R HN 0.782 nan 8.270 nan 0.000 0.450 128 N N 2.731 121.326 118.700 -0.175 0.000 2.589 128 N HA 0.065 4.806 4.740 0.000 0.000 0.232 128 N C -0.292 175.214 175.510 -0.007 0.000 1.015 128 N CA -0.100 52.942 53.050 -0.013 0.000 0.931 128 N CB 0.632 39.176 38.487 0.095 0.000 1.150 128 N HN 0.370 nan 8.380 nan 0.000 0.512 129 K N 1.059 121.435 120.400 -0.041 0.000 2.417 129 K HA 0.152 4.472 4.320 0.000 0.000 0.196 129 K C 0.897 177.513 176.600 0.027 0.000 1.023 129 K CA -0.010 56.262 56.287 -0.025 0.000 1.122 129 K CB 0.413 32.868 32.500 -0.075 0.000 0.850 129 K HN 0.334 nan 8.250 nan 0.000 0.521 130 S N 1.467 117.195 115.700 0.046 0.000 2.515 130 S HA -0.098 4.372 4.470 0.000 0.000 0.231 130 S C 0.368 175.014 174.600 0.075 0.000 0.987 130 S CA 0.733 58.958 58.200 0.042 0.000 0.936 130 S CB -0.224 62.991 63.200 0.025 0.000 0.766 130 S HN 0.522 nan 8.310 nan 0.000 0.528 131 E N -1.026 119.265 120.200 0.151 0.000 2.401 131 E HA 0.541 4.891 4.350 0.000 0.000 0.280 131 E C -1.925 174.857 176.600 0.303 0.000 1.039 131 E CA -0.944 55.580 56.400 0.208 0.000 0.814 131 E CB 1.384 31.225 29.700 0.236 0.000 1.275 131 E HN -0.115 nan 8.360 nan 0.000 0.448 132 V N 1.263 121.333 119.914 0.260 0.000 2.577 132 V HA 0.472 4.592 4.120 0.000 0.000 0.303 132 V C -0.233 175.954 176.094 0.156 0.000 1.042 132 V CA -0.797 61.609 62.300 0.176 0.000 0.872 132 V CB 1.636 33.544 31.823 0.142 0.000 0.998 132 V HN 0.695 nan 8.190 nan 0.000 0.423 133 R N 2.818 123.323 120.500 0.008 0.000 2.410 133 R HA 0.709 5.049 4.340 0.000 0.000 0.288 133 R C -0.146 176.057 176.300 -0.162 0.000 1.051 133 R CA -0.026 56.067 56.100 -0.011 0.000 1.021 133 R CB 1.420 31.537 30.300 -0.304 0.000 1.032 133 R HN 0.900 nan 8.270 nan 0.000 0.481 134 T N 0.089 114.582 114.554 -0.101 0.000 2.916 134 T HA 0.833 5.183 4.350 0.000 0.000 0.292 134 T C -1.011 173.576 174.700 -0.187 0.000 1.055 134 T CA -0.844 61.160 62.100 -0.161 0.000 1.009 134 T CB 2.007 70.800 68.868 -0.125 0.000 1.118 134 T HN 0.695 nan 8.240 nan 0.000 0.497 135 A N 1.071 123.782 122.820 -0.181 0.000 2.517 135 A HA 0.729 5.049 4.320 0.000 0.000 0.297 135 A C -1.372 176.123 177.584 -0.148 0.000 1.050 135 A CA -0.770 51.160 52.037 -0.179 0.000 0.694 135 A CB 1.752 20.651 19.000 -0.169 0.000 1.277 135 A HN 1.082 nan 8.150 nan 0.000 0.400 136 V N 2.265 122.086 119.914 -0.154 0.000 2.623 136 V HA 0.598 4.718 4.120 0.000 0.000 0.304 136 V C -1.101 174.937 176.094 -0.093 0.000 1.054 136 V CA -0.427 61.801 62.300 -0.121 0.000 0.882 136 V CB 1.579 33.308 31.823 -0.157 0.000 1.002 136 V HN 0.973 nan 8.190 nan 0.000 0.424 137 L N 4.104 125.327 121.223 -0.000 0.000 2.333 137 L HA 0.694 5.034 4.340 0.000 0.000 0.280 137 L C -0.369 176.588 176.870 0.145 0.000 1.004 137 L CA 0.310 55.191 54.840 0.068 0.000 0.820 137 L CB 1.588 43.719 42.059 0.119 0.000 1.247 137 L HN 0.704 nan 8.230 nan 0.000 0.416 138 E N 5.722 125.975 120.200 0.088 0.000 2.187 138 E HA 0.498 4.848 4.350 0.000 0.000 0.268 138 E C -1.210 175.487 176.600 0.162 0.000 0.896 138 E CA -0.556 55.899 56.400 0.092 0.000 0.766 138 E CB 2.368 32.072 29.700 0.006 0.000 1.142 138 E HN 0.575 nan 8.360 nan 0.000 0.408 139 I N 1.634 122.347 120.570 0.238 0.000 2.433 139 I HA 0.210 4.380 4.170 0.000 0.000 0.292 139 I C -0.157 176.045 176.117 0.142 0.000 1.001 139 I CA -0.477 60.953 61.300 0.216 0.000 1.119 139 I CB 1.983 40.171 38.000 0.313 0.000 1.289 139 I HN 0.272 nan 8.210 nan 0.000 0.438 140 S N 4.539 120.295 115.700 0.094 0.000 2.524 140 S HA 0.637 5.107 4.470 0.000 0.000 0.227 140 S C 0.210 174.838 174.600 0.047 0.000 1.304 140 S CA 0.284 58.519 58.200 0.057 0.000 1.185 140 S CB 0.300 63.516 63.200 0.027 0.000 1.104 140 S HN 1.137 nan 8.310 nan 0.000 0.475 141 G N 3.804 112.634 108.800 0.049 0.000 2.543 141 G HA2 -0.349 3.612 3.960 0.000 0.000 0.286 141 G HA3 -0.349 3.612 3.960 0.000 0.000 0.286 141 G C 1.132 176.052 174.900 0.033 0.000 1.153 141 G CA 0.823 45.942 45.100 0.032 0.000 0.968 141 G HN 1.725 nan 8.290 nan 0.000 0.544 142 S N 0.664 116.378 115.700 0.025 0.000 2.558 142 S HA 0.291 4.762 4.470 0.000 0.000 0.217 142 S C 0.780 175.400 174.600 0.035 0.000 0.975 142 S CA 1.340 59.554 58.200 0.023 0.000 0.912 142 S CB 0.276 63.485 63.200 0.015 0.000 0.776 142 S HN 0.895 nan 8.310 nan 0.000 0.526 143 E N 1.170 121.397 120.200 0.045 0.000 2.313 143 E HA 0.256 4.606 4.350 0.000 0.000 0.276 143 E C -0.906 175.743 176.600 0.080 0.000 1.031 143 E CA -0.285 56.152 56.400 0.062 0.000 0.857 143 E CB 0.550 30.286 29.700 0.060 0.000 1.040 143 E HN 0.411 nan 8.360 nan 0.000 0.408 144 Q N 1.657 121.510 119.800 0.088 0.000 2.304 144 Q HA 0.627 4.967 4.340 0.000 0.000 0.270 144 Q C -1.583 174.473 176.000 0.093 0.000 1.035 144 Q CA -0.813 55.043 55.803 0.089 0.000 0.781 144 Q CB 2.335 31.111 28.738 0.064 0.000 1.261 144 Q HN 0.555 nan 8.270 nan 0.000 0.444 145 A N 3.404 126.270 122.820 0.077 0.000 2.374 145 A HA 0.773 5.093 4.320 0.000 0.000 0.305 145 A C -1.124 176.432 177.584 -0.046 0.000 1.053 145 A CA -0.513 51.520 52.037 -0.008 0.000 0.726 145 A CB 0.920 19.884 19.000 -0.061 0.000 1.229 145 A HN 0.733 nan 8.150 nan 0.000 0.431 146 I N 2.332 122.887 120.570 -0.025 0.000 2.465 146 I HA 0.468 4.638 4.170 0.000 0.000 0.291 146 I C -0.899 175.155 176.117 -0.105 0.000 1.014 146 I CA -0.951 60.347 61.300 -0.003 0.000 1.093 146 I CB 2.114 40.219 38.000 0.175 0.000 1.267 146 I HN 0.315 nan 8.210 nan 0.000 0.431 147 V N 5.471 125.234 119.914 -0.251 0.000 2.444 147 V HA 0.685 4.805 4.120 0.000 0.000 0.294 147 V C 0.143 175.969 176.094 -0.446 0.000 1.022 147 V CA -0.404 61.639 62.300 -0.428 0.000 0.850 147 V CB 1.647 33.139 31.823 -0.553 0.000 0.992 147 V HN 0.848 nan 8.190 nan 0.000 0.426 148 A N 3.641 126.000 122.820 -0.769 0.000 2.299 148 A HA 1.046 5.366 4.320 0.000 0.000 0.332 148 A C 0.214 176.965 177.584 -1.388 0.000 1.131 148 A CA 0.045 51.583 52.037 -0.833 0.000 0.844 148 A CB 1.795 20.465 19.000 -0.550 0.000 1.251 148 A HN 1.279 nan 8.150 nan 0.000 0.486 149 G N -1.059 107.190 108.800 -0.918 0.000 2.600 149 G HA2 0.553 4.514 3.960 0.000 0.000 0.293 149 G HA3 0.553 4.514 3.960 0.000 0.000 0.293 149 G C -1.704 173.187 174.900 -0.015 0.000 1.408 149 G CA -0.243 44.437 45.100 -0.700 0.000 0.782 149 G HN 1.138 nan 8.290 nan 0.000 0.482 150 I N -0.165 120.513 120.570 0.182 0.000 2.802 150 I HA 0.731 4.901 4.170 0.000 0.000 0.298 150 I C -1.135 175.082 176.117 0.166 0.000 1.176 150 I CA -0.837 60.643 61.300 0.300 0.000 1.025 150 I CB 2.294 40.509 38.000 0.358 0.000 1.243 150 I HN 0.900 nan 8.210 nan 0.000 0.424 151 E N 4.059 124.345 120.200 0.144 0.000 2.423 151 E HA 0.509 4.860 4.350 0.000 0.000 0.280 151 E C 0.016 176.660 176.600 0.073 0.000 1.030 151 E CA -0.509 55.940 56.400 0.080 0.000 0.812 151 E CB 1.598 31.331 29.700 0.055 0.000 1.313 151 E HN 0.945 nan 8.360 nan 0.000 0.456 152 G N 0.367 109.184 108.800 0.028 0.000 2.155 152 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 152 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 152 G C -0.220 174.682 174.900 0.004 0.000 0.983 152 G CA 0.497 45.605 45.100 0.014 0.000 0.676 152 G HN 0.446 nan 8.290 nan 0.000 0.528 153 L N 2.707 123.927 121.223 -0.006 0.000 2.302 153 L HA 0.624 4.965 4.340 0.000 0.000 0.285 153 L C 0.519 177.329 176.870 -0.100 0.000 1.090 153 L CA -0.382 54.438 54.840 -0.032 0.000 0.866 153 L CB 0.296 42.343 42.059 -0.019 0.000 1.244 153 L HN 0.085 nan 8.230 nan 0.000 0.435 154 T N 4.954 119.450 114.554 -0.097 0.000 2.832 154 T HA 0.551 4.901 4.350 0.000 0.000 0.296 154 T C -0.084 174.513 174.700 -0.171 0.000 0.968 154 T CA -0.173 61.845 62.100 -0.137 0.000 1.107 154 T CB 0.876 69.686 68.868 -0.097 0.000 0.916 154 T HN 0.518 nan 8.240 nan 0.000 0.517 155 V N 2.243 121.991 119.914 -0.276 0.000 3.040 155 V HA 0.905 5.025 4.120 0.000 0.000 0.312 155 V C -0.912 175.054 176.094 -0.214 0.000 1.115 155 V CA -1.207 60.904 62.300 -0.316 0.000 0.998 155 V CB 2.034 33.438 31.823 -0.698 0.000 1.042 155 V HN 0.852 nan 8.190 nan 0.000 0.433 156 L N 1.551 122.782 121.223 0.013 0.000 2.513 156 L HA 0.681 5.022 4.340 0.000 0.000 0.261 156 L C -1.101 175.848 176.870 0.131 0.000 0.945 156 L CA -0.535 54.340 54.840 0.058 0.000 0.848 156 L CB 2.239 44.214 42.059 -0.139 0.000 1.334 156 L HN 0.851 nan 8.230 nan 0.000 0.407 157 K N 1.948 122.382 120.400 0.057 0.000 2.323 157 K HA 0.333 4.653 4.320 0.000 0.000 0.259 157 K C 0.535 177.054 176.600 -0.135 0.000 0.947 157 K CA -0.211 56.032 56.287 -0.073 0.000 0.819 157 K CB 1.930 34.295 32.500 -0.225 0.000 1.109 157 K HN 0.726 nan 8.250 nan 0.000 0.429 158 S N 0.473 116.103 115.700 -0.118 0.000 2.562 158 S HA -0.007 4.463 4.470 0.000 0.000 0.221 158 S C 0.873 175.429 174.600 -0.072 0.000 0.975 158 S CA 0.265 58.383 58.200 -0.137 0.000 0.918 158 S CB 0.217 63.365 63.200 -0.085 0.000 0.772 158 S HN 0.605 nan 8.310 nan 0.000 0.531 159 T N -0.994 113.527 114.554 -0.055 0.000 2.653 159 T HA 0.519 4.869 4.350 0.000 0.000 0.306 159 T C -0.057 174.622 174.700 -0.035 0.000 1.426 159 T CA 0.265 62.358 62.100 -0.010 0.000 1.008 159 T CB 0.825 69.713 68.868 0.033 0.000 1.692 159 T HN 1.029 nan 8.240 nan 0.000 0.483 160 G N 1.013 109.826 108.800 0.021 0.000 2.182 160 G HA2 -0.038 3.923 3.960 0.000 0.000 0.248 160 G HA3 -0.038 3.923 3.960 0.000 0.000 0.248 160 G C -0.023 174.736 174.900 -0.235 0.000 1.042 160 G CA 0.850 45.962 45.100 0.019 0.000 0.775 160 G HN 1.178 nan 8.290 nan 0.000 0.501 161 S N -0.866 114.720 115.700 -0.190 0.000 2.572 161 S HA 0.703 5.173 4.470 0.000 0.000 0.274 161 S C -0.582 173.968 174.600 -0.084 0.000 1.150 161 S CA -0.237 57.837 58.200 -0.210 0.000 0.944 161 S CB 1.690 64.806 63.200 -0.139 0.000 1.071 161 S HN 0.434 nan 8.310 nan 0.000 0.479 162 E N 1.813 121.972 120.200 -0.070 0.000 2.433 162 E HA 0.623 4.973 4.350 0.000 0.000 0.273 162 E C -1.891 174.802 176.600 0.156 0.000 0.950 162 E CA -0.821 55.627 56.400 0.081 0.000 0.796 162 E CB 2.108 31.875 29.700 0.113 0.000 1.330 162 E HN 0.433 nan 8.360 nan 0.000 0.455 163 F N 2.346 122.300 119.950 0.007 0.000 3.395 163 F HA 0.261 4.789 4.527 0.000 0.000 0.382 163 F C -1.665 174.282 175.800 0.246 0.000 1.264 163 F CA -0.213 57.803 58.000 0.027 0.000 1.277 163 F CB 0.588 39.621 39.000 0.055 0.000 1.780 163 F HN 0.612 nan 8.300 nan 0.000 0.691 164 H N 1.521 120.497 119.070 -0.158 0.000 2.990 164 H HA 0.756 5.312 4.556 0.000 0.000 0.343 164 H C 0.493 175.633 175.328 -0.314 0.000 1.270 164 H CA -1.302 54.622 56.048 -0.206 0.000 1.118 164 H CB 1.541 31.239 29.762 -0.106 0.000 1.861 164 H HN 0.746 nan 8.280 nan 0.000 0.544 165 G N -0.484 108.170 108.800 -0.244 0.000 2.176 165 G HA2 -0.260 3.700 3.960 0.000 0.000 0.253 165 G HA3 -0.260 3.700 3.960 0.000 0.000 0.253 165 G C 0.022 174.778 174.900 -0.240 0.000 0.979 165 G CA 0.128 45.116 45.100 -0.187 0.000 0.641 165 G HN 0.855 nan 8.290 nan 0.000 0.530 166 F N 1.276 121.078 119.950 -0.246 0.000 2.410 166 F HA 0.705 5.232 4.527 0.000 0.000 0.334 166 F C -0.731 175.029 175.800 -0.067 0.000 1.134 166 F CA -2.756 55.138 58.000 -0.176 0.000 1.227 166 F CB -0.474 38.386 39.000 -0.234 0.000 1.194 166 F HN 0.048 nan 8.300 nan 0.000 0.571 167 P HA 0.230 nan 4.420 nan 0.000 0.272 167 P C -1.269 176.122 177.300 0.151 0.000 1.230 167 P CA -0.472 62.677 63.100 0.083 0.000 0.788 167 P CB 0.819 32.575 31.700 0.092 0.000 0.949 168 R N 1.611 122.151 120.500 0.067 0.000 2.435 168 R HA 0.316 4.656 4.340 0.000 0.000 0.308 168 R C -0.106 176.227 176.300 0.056 0.000 0.975 168 R CA -0.651 55.503 56.100 0.090 0.000 0.867 168 R CB 1.192 31.507 30.300 0.025 0.000 1.171 168 R HN 0.558 nan 8.270 nan 0.000 0.470 169 D N 1.400 121.844 120.400 0.073 0.000 2.588 169 D HA 0.070 4.710 4.640 0.000 0.000 0.268 169 D C 0.750 177.021 176.300 -0.049 0.000 1.176 169 D CA -0.904 53.105 54.000 0.016 0.000 1.080 169 D CB 0.641 41.472 40.800 0.051 0.000 1.186 169 D HN 0.336 nan 8.370 nan 0.000 0.619 170 K N -1.223 119.059 120.400 -0.196 0.000 2.360 170 K HA -0.141 4.179 4.320 0.000 0.000 0.201 170 K C 0.507 176.872 176.600 -0.392 0.000 1.046 170 K CA 1.112 57.193 56.287 -0.343 0.000 0.945 170 K CB -0.457 31.731 32.500 -0.520 0.000 0.750 170 K HN 0.331 nan 8.250 nan 0.000 0.464 171 Y N 1.478 121.803 120.300 0.042 0.000 2.485 171 Y HA 0.216 4.766 4.550 0.000 0.000 0.260 171 Y C 0.023 175.956 175.900 0.056 0.000 1.173 171 Y CA -0.415 57.709 58.100 0.040 0.000 1.252 171 Y CB 0.458 38.938 38.460 0.033 0.000 1.123 171 Y HN -0.113 nan 8.280 nan 0.000 0.524 172 T N 0.403 115.052 114.554 0.158 0.000 2.771 172 T HA 0.262 4.612 4.350 0.000 0.000 0.291 172 T C 1.134 175.922 174.700 0.146 0.000 0.954 172 T CA 0.196 62.399 62.100 0.172 0.000 1.045 172 T CB 1.126 70.119 68.868 0.209 0.000 0.917 172 T HN 0.421 nan 8.240 nan 0.000 0.484 173 T N 0.449 115.093 114.554 0.149 0.000 2.969 173 T HA 0.203 4.553 4.350 0.000 0.000 0.258 173 T C 0.550 175.343 174.700 0.154 0.000 0.962 173 T CA -0.481 61.693 62.100 0.123 0.000 0.903 173 T CB -0.120 68.800 68.868 0.087 0.000 1.177 173 T HN 0.314 nan 8.240 nan 0.000 0.511 174 L N 3.698 125.034 121.223 0.189 0.000 2.559 174 L HA 0.266 4.606 4.340 0.000 0.000 0.274 174 L C -0.106 176.978 176.870 0.357 0.000 1.205 174 L CA 0.367 55.339 54.840 0.219 0.000 0.907 174 L CB 0.122 42.243 42.059 0.104 0.000 1.153 174 L HN 0.196 nan 8.230 nan 0.000 0.490 175 Q N 4.358 124.327 119.800 0.282 0.000 2.261 175 Q HA 0.232 4.572 4.340 0.000 0.000 0.252 175 Q C -0.332 175.881 176.000 0.356 0.000 0.915 175 Q CA -0.167 55.793 55.803 0.261 0.000 0.915 175 Q CB 0.949 29.788 28.738 0.170 0.000 1.204 175 Q HN 0.640 nan 8.270 nan 0.000 0.421 176 E N 0.651 121.019 120.200 0.279 0.000 2.404 176 E HA 0.229 4.580 4.350 0.000 0.000 0.261 176 E C -0.260 176.487 176.600 0.244 0.000 1.074 176 E CA 0.234 56.799 56.400 0.275 0.000 0.917 176 E CB 0.820 30.539 29.700 0.032 0.000 0.965 176 E HN 0.385 nan 8.360 nan 0.000 0.433 177 T N -0.421 114.310 114.554 0.296 0.000 2.894 177 T HA 0.257 4.607 4.350 0.000 0.000 0.309 177 T C 0.051 174.920 174.700 0.283 0.000 1.208 177 T CA -0.481 61.767 62.100 0.245 0.000 1.016 177 T CB 1.425 70.436 68.868 0.239 0.000 1.192 177 T HN 0.532 nan 8.240 nan 0.000 0.491 178 T N -0.526 114.158 114.554 0.217 0.000 3.084 178 T HA 0.374 4.724 4.350 0.000 0.000 0.270 178 T C -0.203 174.604 174.700 0.179 0.000 1.008 178 T CA -0.221 62.015 62.100 0.226 0.000 0.900 178 T CB 0.109 69.074 68.868 0.161 0.000 1.084 178 T HN 0.476 nan 8.240 nan 0.000 0.538 179 D N 1.395 121.891 120.400 0.160 0.000 2.354 179 D HA 0.292 4.932 4.640 0.000 0.000 0.230 179 D C -0.651 175.737 176.300 0.147 0.000 1.361 179 D CA -0.417 53.665 54.000 0.137 0.000 0.992 179 D CB 1.525 42.403 40.800 0.130 0.000 1.409 179 D HN 0.632 nan 8.370 nan 0.000 0.573 180 R N 2.095 122.662 120.500 0.112 0.000 2.781 180 R HA 0.647 4.987 4.340 0.000 0.000 0.269 180 R C -0.713 175.593 176.300 0.009 0.000 1.025 180 R CA -0.933 55.236 56.100 0.115 0.000 0.914 180 R CB 1.030 31.403 30.300 0.122 0.000 1.236 180 R HN 0.122 nan 8.270 nan 0.000 0.465 181 I N 1.480 122.011 120.570 -0.065 0.000 2.472 181 I HA 0.191 4.361 4.170 0.000 0.000 0.290 181 I C -0.663 175.354 176.117 -0.168 0.000 1.016 181 I CA -0.921 60.240 61.300 -0.232 0.000 1.348 181 I CB 1.499 39.179 38.000 -0.533 0.000 1.417 181 I HN 0.412 nan 8.210 nan 0.000 0.521 182 L N 7.313 128.443 121.223 -0.156 0.000 2.345 182 L HA 0.683 5.024 4.340 0.000 0.000 0.274 182 L C -0.536 176.336 176.870 0.005 0.000 0.999 182 L CA -0.075 54.722 54.840 -0.071 0.000 0.849 182 L CB 1.032 43.048 42.059 -0.071 0.000 1.220 182 L HN 0.624 nan 8.230 nan 0.000 0.422 183 A N 3.116 125.896 122.820 -0.067 0.000 2.371 183 A HA 0.896 5.217 4.320 0.000 0.000 0.311 183 A C -0.482 177.046 177.584 -0.094 0.000 1.068 183 A CA -0.274 51.707 52.037 -0.094 0.000 0.744 183 A CB 1.814 20.674 19.000 -0.234 0.000 1.239 183 A HN 0.632 nan 8.150 nan 0.000 0.435 184 T N -0.005 114.452 114.554 -0.163 0.000 2.711 184 T HA 0.517 4.868 4.350 0.000 0.000 0.302 184 T C -2.137 172.428 174.700 -0.224 0.000 1.373 184 T CA -0.536 61.454 62.100 -0.184 0.000 1.000 184 T CB 1.538 70.309 68.868 -0.161 0.000 1.483 184 T HN 0.542 nan 8.240 nan 0.000 0.499 185 D N 1.938 122.225 120.400 -0.188 0.000 2.440 185 D HA 0.402 5.043 4.640 0.000 0.000 0.239 185 D C -0.328 175.887 176.300 -0.142 0.000 1.084 185 D CA -0.150 53.753 54.000 -0.162 0.000 0.843 185 D CB 1.836 42.554 40.800 -0.136 0.000 1.097 185 D HN 0.327 nan 8.370 nan 0.000 0.531 186 V N 2.161 121.982 119.914 -0.155 0.000 2.421 186 V HA 0.094 4.214 4.120 0.000 0.000 0.271 186 V C 0.714 176.790 176.094 -0.030 0.000 1.031 186 V CA 0.376 62.611 62.300 -0.108 0.000 1.032 186 V CB 0.714 32.460 31.823 -0.127 0.000 1.009 186 V HN 0.433 nan 8.190 nan 0.000 0.477 187 S N 4.610 120.305 115.700 -0.008 0.000 2.640 187 S HA 0.814 5.284 4.470 0.000 0.000 0.320 187 S C -0.342 174.295 174.600 0.062 0.000 1.097 187 S CA -0.027 58.190 58.200 0.029 0.000 1.092 187 S CB 0.906 64.113 63.200 0.012 0.000 0.988 187 S HN 1.074 nan 8.310 nan 0.000 0.470 188 A N 4.915 127.809 122.820 0.124 0.000 2.515 188 A HA 0.893 5.213 4.320 0.000 0.000 0.298 188 A C -0.832 176.886 177.584 0.223 0.000 1.059 188 A CA -0.874 51.282 52.037 0.199 0.000 0.698 188 A CB 1.468 20.629 19.000 0.267 0.000 1.289 188 A HN 0.773 nan 8.150 nan 0.000 0.404 189 R N 0.381 121.017 120.500 0.227 0.000 2.574 189 R HA 0.571 4.911 4.340 0.000 0.000 0.288 189 R C -1.818 174.672 176.300 0.316 0.000 1.004 189 R CA -0.304 55.851 56.100 0.090 0.000 0.895 189 R CB 1.877 32.289 30.300 0.187 0.000 1.191 189 R HN 0.840 nan 8.270 nan 0.000 0.444 190 W N 1.353 122.700 121.300 0.078 0.000 2.819 190 W HA 0.592 5.253 4.660 0.000 0.000 0.337 190 W C -0.849 175.566 176.519 -0.174 0.000 1.077 190 W CA -1.272 56.075 57.345 0.003 0.000 1.226 190 W CB 0.893 30.284 29.460 -0.116 0.000 1.419 190 W HN 0.275 nan 8.180 nan 0.000 0.502 191 R N 2.858 123.411 120.500 0.088 0.000 2.265 191 R HA 0.366 4.706 4.340 0.000 0.000 0.319 191 R C -1.170 175.101 176.300 -0.048 0.000 1.006 191 R CA -0.650 55.380 56.100 -0.115 0.000 0.880 191 R CB 0.603 30.873 30.300 -0.050 0.000 1.077 191 R HN 0.652 nan 8.270 nan 0.000 0.454 192 Y N 2.434 122.796 120.300 0.104 0.000 2.301 192 Y HA 0.078 4.629 4.550 0.000 0.000 0.325 192 Y C 1.309 177.252 175.900 0.072 0.000 1.203 192 Y CA -0.480 57.701 58.100 0.136 0.000 1.255 192 Y CB 1.149 39.718 38.460 0.181 0.000 1.232 192 Y HN 0.645 nan 8.280 nan 0.000 0.501 193 N N -0.401 118.456 118.700 0.261 0.000 2.270 193 N HA 0.054 4.795 4.740 0.000 0.000 0.198 193 N C -0.119 175.468 175.510 0.129 0.000 1.117 193 N CA 0.157 53.301 53.050 0.157 0.000 0.845 193 N CB 0.740 39.308 38.487 0.134 0.000 0.980 193 N HN 0.538 nan 8.380 nan 0.000 0.486 194 T N -0.840 113.798 114.554 0.140 0.000 2.830 194 T HA 0.151 4.501 4.350 0.000 0.000 0.322 194 T C 0.390 175.127 174.700 0.062 0.000 1.501 194 T CA -0.602 61.544 62.100 0.077 0.000 1.036 194 T CB 1.509 70.395 68.868 0.031 0.000 1.379 194 T HN -0.051 nan 8.240 nan 0.000 0.493 195 V N 0.161 120.109 119.914 0.056 0.000 3.506 195 V HA 0.465 4.585 4.120 0.000 0.000 0.263 195 V C 0.788 176.859 176.094 -0.039 0.000 1.203 195 V CA 0.641 63.002 62.300 0.103 0.000 1.133 195 V CB -0.525 31.375 31.823 0.128 0.000 0.802 195 V HN 0.832 nan 8.190 nan 0.000 0.459 196 E N 1.612 121.755 120.200 -0.094 0.000 1.972 196 E HA 0.400 4.750 4.350 0.000 0.000 0.292 196 E C -0.834 175.592 176.600 -0.291 0.000 1.193 196 E CA -0.143 56.168 56.400 -0.149 0.000 1.228 196 E CB 0.625 30.278 29.700 -0.079 0.000 1.167 196 E HN 0.508 nan 8.360 nan 0.000 0.479 197 V N 1.192 120.746 119.914 -0.599 0.000 2.823 197 V HA 0.095 4.215 4.120 0.000 0.000 0.312 197 V C -0.045 175.520 176.094 -0.882 0.000 1.072 197 V CA -1.040 60.775 62.300 -0.808 0.000 0.937 197 V CB 2.274 33.337 31.823 -1.266 0.000 1.013 197 V HN 0.337 nan 8.190 nan 0.000 0.430 198 D N 2.533 122.648 120.400 -0.475 0.000 2.517 198 D HA 0.186 4.826 4.640 0.000 0.000 0.220 198 D C 0.877 177.063 176.300 -0.190 0.000 1.158 198 D CA -0.146 53.706 54.000 -0.247 0.000 0.992 198 D CB 0.154 40.899 40.800 -0.092 0.000 1.058 198 D HN 0.345 nan 8.370 nan 0.000 0.516 199 F N 1.234 121.175 119.950 -0.015 0.000 2.087 199 F HA -0.238 4.289 4.527 0.000 0.000 0.299 199 F C 2.092 177.992 175.800 0.168 0.000 1.100 199 F CA 1.215 59.247 58.000 0.053 0.000 1.226 199 F CB -0.371 38.656 39.000 0.045 0.000 0.983 199 F HN 0.281 nan 8.300 nan 0.000 0.479 200 D N -0.158 120.430 120.400 0.312 0.000 2.144 200 D HA -0.111 4.529 4.640 0.000 0.000 0.199 200 D C 2.321 178.774 176.300 0.255 0.000 0.984 200 D CA 1.408 55.571 54.000 0.272 0.000 0.834 200 D CB -0.642 40.275 40.800 0.194 0.000 0.955 200 D HN 0.264 nan 8.370 nan 0.000 0.465 201 A N 0.445 123.368 122.820 0.171 0.000 1.898 201 A HA -0.099 4.221 4.320 0.000 0.000 0.216 201 A C 2.480 180.145 177.584 0.136 0.000 1.181 201 A CA 1.030 53.146 52.037 0.131 0.000 0.620 201 A CB -0.657 18.391 19.000 0.080 0.000 0.819 201 A HN 0.138 nan 8.150 nan 0.000 0.442 202 V N -1.262 118.727 119.914 0.125 0.000 2.427 202 V HA -0.265 3.855 4.120 0.000 0.000 0.248 202 V C 2.337 178.470 176.094 0.064 0.000 1.051 202 V CA 2.007 64.316 62.300 0.016 0.000 1.048 202 V CB -1.057 30.780 31.823 0.023 0.000 0.666 202 V HN 0.721 nan 8.190 nan 0.000 0.456 203 Y N 1.591 122.018 120.300 0.212 0.000 2.145 203 Y HA -0.201 4.349 4.550 0.000 0.000 0.286 203 Y C 2.414 178.390 175.900 0.127 0.000 1.145 203 Y CA 1.694 59.976 58.100 0.303 0.000 1.148 203 Y CB -0.514 38.189 38.460 0.404 0.000 0.981 203 Y HN 0.139 nan 8.280 nan 0.000 0.507 204 A N -0.872 122.077 122.820 0.216 0.000 1.933 204 A HA -0.214 4.106 4.320 0.000 0.000 0.218 204 A C 2.482 180.034 177.584 -0.053 0.000 1.175 204 A CA 1.997 54.072 52.037 0.063 0.000 0.628 204 A CB -1.379 17.694 19.000 0.121 0.000 0.814 204 A HN 0.539 nan 8.150 nan 0.000 0.444 205 S N -0.745 114.943 115.700 -0.020 0.000 2.355 205 S HA -0.112 4.358 4.470 0.000 0.000 0.222 205 S C 1.928 176.471 174.600 -0.095 0.000 1.031 205 S CA 1.550 59.751 58.200 0.002 0.000 0.993 205 S CB -0.509 62.797 63.200 0.176 0.000 0.859 205 S HN 0.289 nan 8.310 nan 0.000 0.453 206 V N 2.717 122.454 119.914 -0.295 0.000 2.287 206 V HA -0.168 3.952 4.120 0.000 0.000 0.248 206 V C 2.714 178.571 176.094 -0.395 0.000 1.053 206 V CA 2.310 64.312 62.300 -0.497 0.000 1.027 206 V CB -0.877 30.273 31.823 -1.121 0.000 0.646 206 V HN 0.531 nan 8.190 nan 0.000 0.447 207 R N 0.408 120.656 120.500 -0.420 0.000 2.096 207 R HA -0.195 4.145 4.340 0.000 0.000 0.240 207 R C 2.293 178.486 176.300 -0.178 0.000 1.139 207 R CA 2.196 58.107 56.100 -0.315 0.000 0.952 207 R CB -0.873 29.197 30.300 -0.383 0.000 0.854 207 R HN 0.532 nan 8.270 nan 0.000 0.436 208 G N 0.558 109.274 108.800 -0.140 0.000 2.422 208 G HA2 -0.176 3.785 3.960 0.000 0.000 0.218 208 G HA3 -0.176 3.785 3.960 0.000 0.000 0.218 208 G C 1.459 176.320 174.900 -0.065 0.000 1.140 208 G CA 0.544 45.596 45.100 -0.079 0.000 0.775 208 G HN 0.261 nan 8.290 nan 0.000 0.545 209 L N -0.244 120.928 121.223 -0.085 0.000 2.095 209 L HA 0.113 4.453 4.340 0.000 0.000 0.204 209 L C 2.830 179.663 176.870 -0.061 0.000 1.080 209 L CA 0.314 55.113 54.840 -0.069 0.000 0.759 209 L CB -0.318 41.695 42.059 -0.076 0.000 0.914 209 L HN 0.164 nan 8.230 nan 0.000 0.439 210 L N -0.910 120.261 121.223 -0.088 0.000 2.017 210 L HA -0.237 4.103 4.340 0.000 0.000 0.208 210 L C 2.548 179.425 176.870 0.011 0.000 1.073 210 L CA 0.807 55.616 54.840 -0.052 0.000 0.745 210 L CB -0.461 41.548 42.059 -0.083 0.000 0.894 210 L HN 0.223 nan 8.230 nan 0.000 0.432 211 L N 0.236 121.454 121.223 -0.008 0.000 1.994 211 L HA -0.230 4.110 4.340 0.000 0.000 0.208 211 L C 2.602 179.527 176.870 0.091 0.000 1.071 211 L CA 1.747 56.613 54.840 0.043 0.000 0.745 211 L CB -0.915 41.143 42.059 -0.000 0.000 0.892 211 L HN 0.207 nan 8.230 nan 0.000 0.431 212 K N -0.761 119.660 120.400 0.034 0.000 2.032 212 K HA -0.214 4.106 4.320 0.000 0.000 0.209 212 K C 1.977 178.594 176.600 0.029 0.000 1.048 212 K CA 1.651 57.952 56.287 0.024 0.000 0.927 212 K CB -0.142 32.356 32.500 -0.004 0.000 0.712 212 K HN 0.300 nan 8.250 nan 0.000 0.441 213 A N 0.452 123.290 122.820 0.030 0.000 1.969 213 A HA -0.139 4.181 4.320 0.000 0.000 0.218 213 A C 1.964 179.575 177.584 0.045 0.000 1.169 213 A CA 1.225 53.276 52.037 0.023 0.000 0.635 213 A CB -0.716 18.290 19.000 0.011 0.000 0.810 213 A HN 0.545 nan 8.150 nan 0.000 0.445 214 F N 1.003 120.930 119.950 -0.038 0.000 2.113 214 F HA -0.012 4.515 4.527 0.000 0.000 0.297 214 F C 2.468 178.247 175.800 -0.035 0.000 1.103 214 F CA 1.259 59.236 58.000 -0.039 0.000 1.248 214 F CB -0.504 38.468 39.000 -0.047 0.000 0.999 214 F HN 0.232 nan 8.300 nan 0.000 0.475 215 A N 0.153 122.949 122.820 -0.040 0.000 1.898 215 A HA -0.159 4.161 4.320 0.000 0.000 0.216 215 A C 2.033 179.535 177.584 -0.136 0.000 1.181 215 A CA 1.809 53.776 52.037 -0.118 0.000 0.620 215 A CB -0.784 18.238 19.000 0.036 0.000 0.819 215 A HN 0.592 nan 8.150 nan 0.000 0.442 216 E N -0.543 119.612 120.200 -0.074 0.000 2.447 216 E HA 0.035 4.385 4.350 0.000 0.000 0.195 216 E C -0.252 176.324 176.600 -0.041 0.000 1.028 216 E CA 0.126 56.498 56.400 -0.047 0.000 0.876 216 E CB 0.036 29.724 29.700 -0.020 0.000 0.885 216 E HN 0.362 nan 8.360 nan 0.000 0.500 217 T N 1.254 115.765 114.554 -0.072 0.000 2.761 217 T HA 0.040 4.390 4.350 0.000 0.000 0.296 217 T C -0.410 174.261 174.700 -0.049 0.000 0.934 217 T CA -0.209 61.868 62.100 -0.039 0.000 1.091 217 T CB 0.345 69.188 68.868 -0.043 0.000 0.896 217 T HN 0.116 nan 8.240 nan 0.000 0.515 218 H N 2.793 121.828 119.070 -0.059 0.000 3.086 218 H HA 0.301 4.857 4.556 0.000 0.000 0.265 218 H C 0.417 175.721 175.328 -0.041 0.000 1.092 218 H CA 0.061 56.078 56.048 -0.051 0.000 1.487 218 H CB 0.092 29.842 29.762 -0.020 0.000 1.514 218 H HN 0.477 nan 8.280 nan 0.000 0.497 219 S N 4.785 120.250 115.700 -0.391 0.000 2.505 219 S HA 0.128 4.598 4.470 0.000 0.000 0.276 219 S C 1.078 175.525 174.600 -0.254 0.000 1.274 219 S CA -0.657 57.387 58.200 -0.260 0.000 1.053 219 S CB 0.145 63.213 63.200 -0.220 0.000 0.919 219 S HN 0.801 nan 8.310 nan 0.000 0.490 220 L N 3.783 124.945 121.223 -0.102 0.000 2.640 220 L HA 0.497 4.837 4.340 0.000 0.000 0.230 220 L C 0.573 177.474 176.870 0.053 0.000 1.123 220 L CA -0.023 54.781 54.840 -0.060 0.000 0.900 220 L CB 0.039 42.077 42.059 -0.035 0.000 1.146 220 L HN 0.758 nan 8.230 nan 0.000 0.484 221 A N -0.796 122.058 122.820 0.057 0.000 2.571 221 A HA 0.248 4.568 4.320 0.000 0.000 0.296 221 A C -0.060 177.530 177.584 0.010 0.000 1.005 221 A CA -0.619 51.482 52.037 0.106 0.000 0.682 221 A CB 0.437 19.552 19.000 0.191 0.000 1.292 221 A HN -0.048 nan 8.150 nan 0.000 0.420 222 L N 0.250 121.446 121.223 -0.044 0.000 2.131 222 L HA -0.205 4.136 4.340 0.000 0.000 0.210 222 L C 2.444 179.326 176.870 0.020 0.000 1.092 222 L CA 1.976 56.803 54.840 -0.021 0.000 0.759 222 L CB -0.147 41.878 42.059 -0.058 0.000 0.903 222 L HN 1.035 nan 8.230 nan 0.000 0.435 223 Q N -0.792 119.022 119.800 0.023 0.000 2.096 223 Q HA -0.267 4.073 4.340 0.000 0.000 0.204 223 Q C 2.167 178.215 176.000 0.081 0.000 0.982 223 Q CA 1.531 57.363 55.803 0.048 0.000 0.850 223 Q CB -0.208 28.558 28.738 0.045 0.000 0.901 223 Q HN 0.350 nan 8.270 nan 0.000 0.422 224 Q N -0.317 119.524 119.800 0.068 0.000 2.079 224 Q HA -0.099 4.242 4.340 0.000 0.000 0.200 224 Q C 1.976 178.047 176.000 0.119 0.000 0.974 224 Q CA 1.664 57.519 55.803 0.088 0.000 0.840 224 Q CB -0.203 28.564 28.738 0.048 0.000 0.898 224 Q HN 0.405 nan 8.270 nan 0.000 0.430 225 T N 1.286 115.881 114.554 0.068 0.000 2.746 225 T HA -0.160 4.190 4.350 0.000 0.000 0.267 225 T C 1.800 176.559 174.700 0.098 0.000 1.039 225 T CA 1.595 63.732 62.100 0.061 0.000 1.142 225 T CB -0.211 68.679 68.868 0.036 0.000 0.866 225 T HN 0.327 nan 8.240 nan 0.000 0.444 226 M N -0.125 119.537 119.600 0.104 0.000 2.117 226 M HA -0.136 4.345 4.480 0.000 0.000 0.262 226 M C 2.138 178.492 176.300 0.090 0.000 1.065 226 M CA 1.638 56.991 55.300 0.089 0.000 1.114 226 M CB -0.269 32.376 32.600 0.074 0.000 1.361 226 M HN 0.329 nan 8.290 nan 0.000 0.408 227 Y N 1.416 121.724 120.300 0.014 0.000 2.128 227 Y HA -0.270 4.280 4.550 0.000 0.000 0.284 227 Y C 2.140 178.046 175.900 0.010 0.000 1.154 227 Y CA 2.084 60.190 58.100 0.010 0.000 1.149 227 Y CB -0.252 38.214 38.460 0.010 0.000 0.976 227 Y HN 0.294 nan 8.280 nan 0.000 0.505 228 E N 0.018 120.232 120.200 0.023 0.000 2.110 228 E HA -0.219 4.131 4.350 0.000 0.000 0.193 228 E C 2.264 178.807 176.600 -0.095 0.000 0.988 228 E CA 1.641 58.007 56.400 -0.057 0.000 0.804 228 E CB -0.483 29.243 29.700 0.043 0.000 0.745 228 E HN 0.619 nan 8.360 nan 0.000 0.458 229 M N -0.067 119.508 119.600 -0.042 0.000 2.117 229 M HA -0.096 4.384 4.480 0.000 0.000 0.262 229 M C 2.323 178.569 176.300 -0.089 0.000 1.065 229 M CA 1.852 57.130 55.300 -0.037 0.000 1.114 229 M CB -0.466 32.143 32.600 0.014 0.000 1.361 229 M HN 0.145 nan 8.290 nan 0.000 0.408 230 G N -0.430 108.297 108.800 -0.121 0.000 2.394 230 G HA2 -0.191 3.769 3.960 0.000 0.000 0.215 230 G HA3 -0.191 3.769 3.960 0.000 0.000 0.215 230 G C 1.563 176.347 174.900 -0.194 0.000 1.165 230 G CA 0.560 45.577 45.100 -0.139 0.000 0.784 230 G HN 0.370 nan 8.290 nan 0.000 0.535 231 R N 0.542 120.847 120.500 -0.325 0.000 2.081 231 R HA -0.010 4.330 4.340 0.000 0.000 0.235 231 R C 2.819 179.019 176.300 -0.167 0.000 1.131 231 R CA 1.495 57.408 56.100 -0.311 0.000 0.960 231 R CB -0.371 29.660 30.300 -0.447 0.000 0.856 231 R HN 0.276 nan 8.270 nan 0.000 0.436 232 A N 0.208 122.944 122.820 -0.139 0.000 1.908 232 A HA -0.115 4.205 4.320 0.000 0.000 0.218 232 A C 2.247 179.779 177.584 -0.085 0.000 1.181 232 A CA 1.666 53.645 52.037 -0.097 0.000 0.627 232 A CB -0.508 18.445 19.000 -0.079 0.000 0.818 232 A HN 0.234 nan 8.150 nan 0.000 0.445 233 V N 0.558 120.419 119.914 -0.089 0.000 2.270 233 V HA -0.228 3.892 4.120 0.000 0.000 0.245 233 V C 2.446 178.536 176.094 -0.006 0.000 1.043 233 V CA 1.758 64.023 62.300 -0.058 0.000 1.014 233 V CB -0.650 31.085 31.823 -0.147 0.000 0.645 233 V HN 0.512 nan 8.190 nan 0.000 0.447 234 I N 0.163 120.712 120.570 -0.035 0.000 2.226 234 I HA -0.207 3.963 4.170 0.000 0.000 0.245 234 I C 2.509 178.616 176.117 -0.016 0.000 1.100 234 I CA 1.596 62.893 61.300 -0.006 0.000 1.374 234 I CB -1.315 36.673 38.000 -0.018 0.000 1.057 234 I HN 0.465 nan 8.210 nan 0.000 0.413 235 E N 0.209 120.379 120.200 -0.049 0.000 2.153 235 E HA -0.161 4.189 4.350 0.000 0.000 0.194 235 E C 1.975 178.524 176.600 -0.085 0.000 0.988 235 E CA 1.663 58.030 56.400 -0.055 0.000 0.811 235 E CB -0.006 29.657 29.700 -0.062 0.000 0.746 235 E HN 0.474 nan 8.360 nan 0.000 0.466 236 T N -0.837 113.639 114.554 -0.131 0.000 3.009 236 T HA -0.005 4.345 4.350 0.000 0.000 0.258 236 T C 0.022 174.459 174.700 -0.437 0.000 1.063 236 T CA 0.616 62.543 62.100 -0.288 0.000 1.139 236 T CB 0.022 68.657 68.868 -0.388 0.000 0.890 236 T HN 0.137 nan 8.240 nan 0.000 0.471 237 H N 0.662 119.710 119.070 -0.037 0.000 2.685 237 H HA 0.298 4.854 4.556 0.000 0.000 0.307 237 H C -2.013 173.330 175.328 0.026 0.000 1.017 237 H CA -2.003 54.041 56.048 -0.006 0.000 1.237 237 H CB 1.600 31.359 29.762 -0.005 0.000 1.409 237 H HN -0.029 nan 8.280 nan 0.000 0.488 238 P HA -0.199 nan 4.420 nan 0.000 0.219 238 P C 1.283 178.658 177.300 0.124 0.000 1.146 238 P CA 0.995 64.147 63.100 0.086 0.000 0.808 238 P CB 0.439 32.168 31.700 0.049 0.000 0.779 239 E N -0.371 119.928 120.200 0.166 0.000 2.511 239 E HA -0.036 4.315 4.350 0.000 0.000 0.196 239 E C 0.420 177.211 176.600 0.318 0.000 1.066 239 E CA 0.409 56.927 56.400 0.197 0.000 0.871 239 E CB -0.347 29.437 29.700 0.140 0.000 0.863 239 E HN 0.304 nan 8.360 nan 0.000 0.520 240 I N 1.842 122.575 120.570 0.272 0.000 2.354 240 I HA 0.119 4.289 4.170 0.000 0.000 0.292 240 I C 0.238 176.455 176.117 0.167 0.000 0.989 240 I CA -0.552 60.891 61.300 0.238 0.000 1.188 240 I CB 1.578 39.680 38.000 0.170 0.000 1.342 240 I HN -0.246 nan 8.210 nan 0.000 0.457 241 D N 4.008 124.505 120.400 0.161 0.000 2.355 241 D HA 0.048 4.688 4.640 0.000 0.000 0.206 241 D C 0.090 176.473 176.300 0.139 0.000 1.010 241 D CA 0.805 54.888 54.000 0.139 0.000 0.875 241 D CB 0.616 41.499 40.800 0.139 0.000 0.966 241 D HN 0.733 nan 8.370 nan 0.000 0.512 242 E N -0.735 119.567 120.200 0.169 0.000 2.396 242 E HA 0.406 4.756 4.350 0.000 0.000 0.280 242 E C -1.340 175.382 176.600 0.203 0.000 1.065 242 E CA -0.845 55.650 56.400 0.159 0.000 0.831 242 E CB 1.548 31.353 29.700 0.175 0.000 1.272 242 E HN -0.060 nan 8.360 nan 0.000 0.443 243 I N 0.639 121.285 120.570 0.126 0.000 2.569 243 I HA 0.460 4.630 4.170 0.000 0.000 0.290 243 I C -1.655 174.476 176.117 0.023 0.000 1.088 243 I CA -0.695 60.701 61.300 0.160 0.000 1.047 243 I CB 1.617 39.699 38.000 0.137 0.000 1.237 243 I HN 0.516 nan 8.210 nan 0.000 0.421 244 K N 7.857 128.246 120.400 -0.018 0.000 2.203 244 K HA 0.713 5.033 4.320 0.000 0.000 0.251 244 K C -1.245 175.341 176.600 -0.023 0.000 0.944 244 K CA -0.791 55.408 56.287 -0.147 0.000 0.829 244 K CB 2.409 34.648 32.500 -0.435 0.000 1.125 244 K HN 0.568 nan 8.250 nan 0.000 0.430 245 M N 0.767 120.347 119.600 -0.033 0.000 2.501 245 M HA 0.229 4.710 4.480 0.000 0.000 0.293 245 M C -0.944 175.349 176.300 -0.011 0.000 1.192 245 M CA -0.685 54.617 55.300 0.003 0.000 0.886 245 M CB 2.552 35.161 32.600 0.016 0.000 1.710 245 M HN 0.454 nan 8.290 nan 0.000 0.457 246 S N 3.691 119.390 115.700 -0.001 0.000 2.745 246 S HA 0.666 5.136 4.470 0.000 0.000 0.283 246 S C -1.519 173.079 174.600 -0.003 0.000 1.170 246 S CA -0.652 57.547 58.200 -0.000 0.000 1.119 246 S CB 0.352 63.556 63.200 0.007 0.000 1.035 246 S HN 0.653 nan 8.310 nan 0.000 0.483 247 L N 6.837 128.057 121.223 -0.006 0.000 2.319 247 L HA 0.578 4.918 4.340 0.000 0.000 0.281 247 L C -2.286 174.575 176.870 -0.015 0.000 1.005 247 L CA -2.123 52.703 54.840 -0.024 0.000 0.828 247 L CB 2.066 44.112 42.059 -0.021 0.000 1.227 247 L HN 0.432 nan 8.230 nan 0.000 0.415 248 P HA 0.092 nan 4.420 nan 0.000 0.282 248 P C -1.048 176.209 177.300 -0.072 0.000 1.249 248 P CA -0.546 62.562 63.100 0.013 0.000 0.806 248 P CB 1.336 32.979 31.700 -0.094 0.000 0.984 249 N N 2.758 121.398 118.700 -0.100 0.000 2.558 249 N HA 0.079 4.819 4.740 0.000 0.000 0.233 249 N C -0.477 174.783 175.510 -0.416 0.000 1.038 249 N CA -0.155 52.757 53.050 -0.231 0.000 0.934 249 N CB 0.132 38.468 38.487 -0.251 0.000 1.175 249 N HN 0.205 nan 8.380 nan 0.000 0.512 250 K N 3.131 123.368 120.400 -0.273 0.000 2.278 250 K HA 0.082 4.402 4.320 0.000 0.000 0.289 250 K C -0.339 176.143 176.600 -0.197 0.000 1.080 250 K CA -0.331 55.807 56.287 -0.248 0.000 0.934 250 K CB 0.210 32.634 32.500 -0.127 0.000 1.093 250 K HN 0.511 nan 8.250 nan 0.000 0.459 251 H N 1.736 120.690 119.070 -0.193 0.000 3.004 251 H HA -0.006 4.551 4.556 0.000 0.000 0.316 251 H C -0.436 174.548 175.328 -0.572 0.000 1.014 251 H CA 0.177 55.945 56.048 -0.466 0.000 1.454 251 H CB 0.261 29.523 29.762 -0.832 0.000 1.472 251 H HN 0.397 nan 8.280 nan 0.000 0.571 252 H N 3.328 122.168 119.070 -0.382 0.000 2.786 252 H HA 0.169 4.725 4.556 0.000 0.000 0.284 252 H C -0.860 174.474 175.328 0.011 0.000 1.104 252 H CA -0.626 55.310 56.048 -0.187 0.000 1.339 252 H CB -0.186 29.434 29.762 -0.237 0.000 1.427 252 H HN 0.458 nan 8.280 nan 0.000 0.497 253 F N 2.436 122.555 119.950 0.281 0.000 2.467 253 F HA 0.074 4.601 4.527 0.000 0.000 0.362 253 F C 0.497 176.490 175.800 0.322 0.000 1.090 253 F CA -0.773 57.404 58.000 0.296 0.000 1.202 253 F CB 0.422 39.563 39.000 0.236 0.000 1.113 253 F HN 0.349 nan 8.300 nan 0.000 0.541 254 L N 5.685 127.136 121.223 0.379 0.000 2.456 254 L HA 0.224 4.564 4.340 0.000 0.000 0.277 254 L C -0.271 176.629 176.870 0.050 0.000 1.124 254 L CA 0.097 54.912 54.840 -0.042 0.000 0.880 254 L CB -0.128 41.895 42.059 -0.059 0.000 1.192 254 L HN 0.342 nan 8.230 nan 0.000 0.463 255 V N 4.211 124.135 119.914 0.018 0.000 2.740 255 V HA 0.018 4.138 4.120 0.000 0.000 0.303 255 V C 0.334 176.437 176.094 0.016 0.000 1.054 255 V CA -0.364 61.977 62.300 0.069 0.000 1.106 255 V CB 0.901 32.785 31.823 0.102 0.000 0.957 255 V HN 0.740 nan 8.190 nan 0.000 0.486 256 D N 3.847 124.249 120.400 0.003 0.000 2.365 256 D HA 0.232 4.872 4.640 0.000 0.000 0.237 256 D C 0.518 176.736 176.300 -0.138 0.000 1.190 256 D CA 0.033 53.993 54.000 -0.067 0.000 0.867 256 D CB 0.701 41.446 40.800 -0.092 0.000 1.050 256 D HN 0.458 nan 8.370 nan 0.000 0.491 257 L N 3.086 124.247 121.223 -0.104 0.000 2.640 257 L HA 0.103 4.443 4.340 0.000 0.000 0.230 257 L C 1.988 178.698 176.870 -0.266 0.000 1.123 257 L CA -0.080 54.702 54.840 -0.097 0.000 0.900 257 L CB 0.008 42.145 42.059 0.131 0.000 1.146 257 L HN 0.388 nan 8.230 nan 0.000 0.484 258 Q N 0.709 120.352 119.800 -0.262 0.000 2.135 258 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 258 Q C -0.537 175.286 176.000 -0.294 0.000 0.981 258 Q CA 1.385 57.065 55.803 -0.206 0.000 0.856 258 Q CB -0.983 27.667 28.738 -0.147 0.000 0.902 258 Q HN 0.433 nan 8.270 nan 0.000 0.425 259 P HA -0.140 nan 4.420 nan 0.000 0.225 259 P C 0.059 177.174 177.300 -0.309 0.000 1.148 259 P CA 1.134 63.942 63.100 -0.486 0.000 0.779 259 P CB -0.042 31.263 31.700 -0.659 0.000 0.780 260 F N -2.429 117.516 119.950 -0.008 0.000 2.641 260 F HA 0.409 4.936 4.527 0.000 0.000 0.302 260 F C 1.484 177.282 175.800 -0.004 0.000 1.098 260 F CA -0.193 57.803 58.000 -0.006 0.000 1.318 260 F CB -0.262 38.734 39.000 -0.007 0.000 1.035 260 F HN -0.110 nan 8.300 nan 0.000 0.551 261 G N 1.363 110.203 108.800 0.066 0.000 2.198 261 G HA2 -0.242 3.718 3.960 0.000 0.000 0.257 261 G HA3 -0.242 3.718 3.960 0.000 0.000 0.257 261 G C -0.313 174.616 174.900 0.049 0.000 1.042 261 G CA -0.179 44.948 45.100 0.045 0.000 0.791 261 G HN 0.457 nan 8.290 nan 0.000 0.502 262 Q N -0.286 119.542 119.800 0.046 0.000 2.451 262 Q HA 0.570 4.910 4.340 0.000 0.000 0.281 262 Q C -0.839 175.170 176.000 0.015 0.000 1.099 262 Q CA -0.856 54.975 55.803 0.047 0.000 0.806 262 Q CB 1.886 30.678 28.738 0.090 0.000 1.419 262 Q HN 0.377 nan 8.270 nan 0.000 0.427 263 D N -0.118 120.290 120.400 0.014 0.000 2.440 263 D HA 0.285 4.926 4.640 0.000 0.000 0.258 263 D C -0.630 175.670 176.300 0.001 0.000 1.092 263 D CA -0.690 53.310 54.000 0.000 0.000 1.016 263 D CB 0.806 41.608 40.800 0.003 0.000 1.141 263 D HN 0.359 nan 8.370 nan 0.000 0.552 264 N N 0.109 118.800 118.700 -0.014 0.000 2.727 264 N HA 0.244 4.984 4.740 0.000 0.000 0.252 264 N C -2.656 172.831 175.510 -0.039 0.000 1.283 264 N CA -1.569 51.459 53.050 -0.037 0.000 0.782 264 N CB 1.230 39.675 38.487 -0.070 0.000 1.199 264 N HN 0.182 nan 8.380 nan 0.000 0.520 265 P HA 0.189 nan 4.420 nan 0.000 0.231 265 P C -0.788 176.532 177.300 0.033 0.000 1.756 265 P CA -0.000 63.109 63.100 0.016 0.000 0.990 265 P CB -0.507 31.209 31.700 0.028 0.000 1.973 266 N N 1.039 119.741 118.700 0.003 0.000 2.740 266 N HA -0.158 4.582 4.740 0.000 0.000 0.248 266 N C 0.468 176.070 175.510 0.154 0.000 1.062 266 N CA 0.942 54.039 53.050 0.079 0.000 0.704 266 N CB -1.264 37.346 38.487 0.205 0.000 0.968 266 N HN 0.549 nan 8.380 nan 0.000 0.547 267 E N -0.824 119.345 120.200 -0.051 0.000 2.367 267 E HA 0.143 4.493 4.350 0.000 0.000 0.204 267 E C 0.059 176.693 176.600 0.056 0.000 0.840 267 E CA 0.267 56.728 56.400 0.101 0.000 1.051 267 E CB 0.770 30.511 29.700 0.069 0.000 1.051 267 E HN 0.045 nan 8.360 nan 0.000 0.509 268 V N 2.594 122.369 119.914 -0.231 0.000 2.347 268 V HA 0.322 4.443 4.120 0.000 0.000 0.280 268 V C -0.926 174.992 176.094 -0.294 0.000 1.021 268 V CA -0.306 61.935 62.300 -0.098 0.000 0.847 268 V CB 0.317 32.129 31.823 -0.019 0.000 0.990 268 V HN 0.042 nan 8.190 nan 0.000 0.444 269 F N 3.419 123.472 119.950 0.172 0.000 2.561 269 F HA 0.511 5.038 4.527 0.000 0.000 0.321 269 F C -0.392 175.558 175.800 0.250 0.000 1.065 269 F CA -1.083 57.047 58.000 0.216 0.000 0.934 269 F CB 1.708 40.841 39.000 0.222 0.000 1.215 269 F HN 0.486 nan 8.300 nan 0.000 0.471 270 Y N 1.585 122.084 120.300 0.331 0.000 2.342 270 Y HA 0.715 5.265 4.550 0.000 0.000 0.338 270 Y C -0.676 175.298 175.900 0.123 0.000 0.965 270 Y CA -1.142 57.088 58.100 0.217 0.000 1.159 270 Y CB 0.964 39.568 38.460 0.240 0.000 1.157 270 Y HN 0.728 nan 8.280 nan 0.000 0.486 271 A N 6.027 128.710 122.820 -0.228 0.000 2.506 271 A HA 0.657 4.977 4.320 0.000 0.000 0.320 271 A C 0.009 177.194 177.584 -0.664 0.000 1.424 271 A CA -0.174 51.474 52.037 -0.648 0.000 1.044 271 A CB -0.722 17.961 19.000 -0.529 0.000 1.140 271 A HN 0.952 nan 8.150 nan 0.000 0.538 272 A N 2.358 124.695 122.820 -0.805 0.000 2.388 272 A HA 0.443 4.763 4.320 0.000 0.000 0.257 272 A C 0.579 178.061 177.584 -0.169 0.000 1.095 272 A CA -0.326 51.404 52.037 -0.512 0.000 0.791 272 A CB 0.225 19.130 19.000 -0.159 0.000 1.029 272 A HN 0.750 nan 8.150 nan 0.000 0.489 273 D N 0.794 121.181 120.400 -0.023 0.000 2.146 273 D HA 0.057 4.697 4.640 0.000 0.000 0.209 273 D C 0.522 176.892 176.300 0.117 0.000 0.973 273 D CA 1.295 55.305 54.000 0.017 0.000 0.860 273 D CB 0.120 40.950 40.800 0.049 0.000 1.015 273 D HN 0.616 nan 8.370 nan 0.000 0.465 274 R N 0.319 120.924 120.500 0.175 0.000 2.740 274 R HA 0.443 4.783 4.340 0.000 0.000 0.273 274 R C -2.197 174.220 176.300 0.195 0.000 0.998 274 R CA -1.260 54.986 56.100 0.243 0.000 0.900 274 R CB 2.195 32.617 30.300 0.204 0.000 1.223 274 R HN 0.050 nan 8.270 nan 0.000 0.466 275 P HA 0.263 nan 4.420 nan 0.000 0.279 275 P C -1.472 175.958 177.300 0.217 0.000 1.282 275 P CA -0.243 62.915 63.100 0.097 0.000 0.788 275 P CB 0.503 32.210 31.700 0.012 0.000 1.139 276 Y N -4.129 116.197 120.300 0.044 0.000 2.544 276 Y HA 0.631 5.181 4.550 0.000 0.000 0.342 276 Y C -0.020 175.830 175.900 -0.084 0.000 1.062 276 Y CA -1.486 56.552 58.100 -0.103 0.000 1.023 276 Y CB 0.455 38.807 38.460 -0.179 0.000 1.308 276 Y HN 0.551 nan 8.280 nan 0.000 0.457 277 G N 1.525 110.284 108.800 -0.068 0.000 2.527 277 G HA2 0.431 4.391 3.960 0.000 0.000 0.248 277 G HA3 0.431 4.391 3.960 0.000 0.000 0.248 277 G C -1.688 173.221 174.900 0.015 0.000 1.231 277 G CA -0.465 44.606 45.100 -0.049 0.000 0.838 277 G HN 0.757 nan 8.290 nan 0.000 0.570 278 L N 1.885 123.098 121.223 -0.016 0.000 2.457 278 L HA 0.557 4.897 4.340 0.000 0.000 0.266 278 L C -1.200 175.668 176.870 -0.004 0.000 0.979 278 L CA -0.705 54.154 54.840 0.032 0.000 0.857 278 L CB 1.531 43.609 42.059 0.031 0.000 1.213 278 L HN 0.311 nan 8.230 nan 0.000 0.418 279 I N 4.275 124.842 120.570 -0.005 0.000 2.354 279 I HA 0.490 4.660 4.170 0.000 0.000 0.292 279 I C -0.249 175.867 176.117 -0.003 0.000 0.989 279 I CA -0.102 61.192 61.300 -0.010 0.000 1.188 279 I CB 1.626 39.615 38.000 -0.019 0.000 1.342 279 I HN 0.559 nan 8.210 nan 0.000 0.457 280 E N 5.202 125.399 120.200 -0.005 0.000 2.340 280 E HA 0.914 5.264 4.350 0.000 0.000 0.273 280 E C -1.236 175.354 176.600 -0.017 0.000 0.891 280 E CA -1.193 55.199 56.400 -0.013 0.000 0.757 280 E CB 2.705 32.392 29.700 -0.021 0.000 1.231 280 E HN 0.601 nan 8.360 nan 0.000 0.439 281 A N 1.270 124.074 122.820 -0.027 0.000 2.601 281 A HA 0.694 5.014 4.320 0.000 0.000 0.291 281 A C -1.207 176.341 177.584 -0.061 0.000 1.075 281 A CA -0.738 51.283 52.037 -0.026 0.000 0.671 281 A CB 2.019 21.033 19.000 0.023 0.000 1.277 281 A HN 0.397 nan 8.150 nan 0.000 0.417 282 T N 1.004 115.520 114.554 -0.063 0.000 2.807 282 T HA 0.608 4.958 4.350 0.000 0.000 0.279 282 T C -0.930 173.758 174.700 -0.021 0.000 0.993 282 T CA -0.021 62.021 62.100 -0.096 0.000 0.970 282 T CB 0.692 69.466 68.868 -0.158 0.000 0.950 282 T HN 0.403 nan 8.240 nan 0.000 0.441 283 I N 3.421 123.982 120.570 -0.016 0.000 2.382 283 I HA 0.354 4.525 4.170 0.000 0.000 0.286 283 I C 0.175 176.298 176.117 0.011 0.000 1.002 283 I CA -0.310 60.992 61.300 0.003 0.000 1.135 283 I CB 1.612 39.577 38.000 -0.060 0.000 1.288 283 I HN 0.524 nan 8.210 nan 0.000 0.448 284 Q N 4.326 124.145 119.800 0.033 0.000 2.351 284 Q HA 0.578 4.918 4.340 0.000 0.000 0.273 284 Q C -0.402 175.628 176.000 0.050 0.000 1.077 284 Q CA -1.180 54.653 55.803 0.051 0.000 0.843 284 Q CB 2.532 31.307 28.738 0.061 0.000 1.367 284 Q HN 0.437 nan 8.270 nan 0.000 0.449 285 R N 1.457 121.994 120.500 0.061 0.000 2.438 285 R HA 0.036 4.377 4.340 0.000 0.000 0.287 285 R C -0.273 176.061 176.300 0.058 0.000 1.077 285 R CA -0.061 56.073 56.100 0.056 0.000 1.034 285 R CB 0.659 30.999 30.300 0.066 0.000 0.993 285 R HN 0.631 nan 8.270 nan 0.000 0.459 286 E N 2.544 122.775 120.200 0.051 0.000 2.465 286 E HA -0.017 4.333 4.350 0.000 0.000 0.260 286 E C 0.504 177.135 176.600 0.052 0.000 0.980 286 E CA 1.246 57.676 56.400 0.051 0.000 0.927 286 E CB 0.286 30.013 29.700 0.045 0.000 0.934 286 E HN 0.880 nan 8.360 nan 0.000 0.459 287 G N 3.135 111.967 108.800 0.053 0.000 2.179 287 G HA2 -0.343 3.617 3.960 0.000 0.000 0.260 287 G HA3 -0.343 3.617 3.960 0.000 0.000 0.260 287 G C 0.291 175.229 174.900 0.063 0.000 0.977 287 G CA 0.505 45.636 45.100 0.053 0.000 0.641 287 G HN 0.848 nan 8.290 nan 0.000 0.533 288 S N -0.492 115.252 115.700 0.074 0.000 2.634 288 S HA 0.563 5.033 4.470 0.000 0.000 0.261 288 S C 0.559 175.221 174.600 0.103 0.000 1.271 288 S CA 0.128 58.383 58.200 0.092 0.000 0.985 288 S CB 1.192 64.454 63.200 0.104 0.000 0.968 288 S HN 0.726 nan 8.310 nan 0.000 0.568 289 R N 0.094 120.672 120.500 0.130 0.000 2.538 289 R HA 0.236 4.576 4.340 0.000 0.000 0.282 289 R C 1.316 177.707 176.300 0.152 0.000 1.009 289 R CA 0.499 56.687 56.100 0.146 0.000 1.063 289 R CB -0.066 30.354 30.300 0.200 0.000 0.945 289 R HN 0.827 nan 8.270 nan 0.000 0.414 290 A N 3.479 126.371 122.820 0.119 0.000 1.855 290 A HA -0.115 4.205 4.320 0.000 0.000 0.215 290 A C 0.612 178.272 177.584 0.128 0.000 1.191 290 A CA 1.648 53.746 52.037 0.102 0.000 0.613 290 A CB 0.028 19.071 19.000 0.071 0.000 0.829 290 A HN 0.780 nan 8.150 nan 0.000 0.442 291 D N -1.747 118.745 120.400 0.153 0.000 2.517 291 D HA 0.282 4.922 4.640 0.000 0.000 0.263 291 D C -0.664 175.790 176.300 0.257 0.000 1.233 291 D CA -0.453 53.667 54.000 0.201 0.000 0.849 291 D CB -0.284 40.588 40.800 0.120 0.000 1.261 291 D HN 0.411 nan 8.370 nan 0.000 0.516 292 H N 1.985 121.231 119.070 0.293 0.000 2.964 292 H HA 0.124 4.680 4.556 0.000 0.000 0.328 292 H C -1.470 173.940 175.328 0.136 0.000 1.030 292 H CA -0.756 55.397 56.048 0.175 0.000 1.445 292 H CB 1.303 31.126 29.762 0.102 0.000 1.449 292 H HN 0.202 nan 8.280 nan 0.000 0.581 293 P HA -0.179 nan 4.420 nan 0.000 0.219 293 P C 1.593 178.933 177.300 0.066 0.000 1.146 293 P CA 1.056 64.148 63.100 -0.013 0.000 0.808 293 P CB 0.082 31.710 31.700 -0.121 0.000 0.779 294 I N -1.941 118.726 120.570 0.162 0.000 2.423 294 I HA -0.212 3.958 4.170 0.000 0.000 0.254 294 I C 1.395 177.416 176.117 -0.160 0.000 1.151 294 I CA 1.388 62.647 61.300 -0.069 0.000 1.421 294 I CB -0.191 37.643 38.000 -0.276 0.000 1.079 294 I HN 0.003 nan 8.210 nan 0.000 0.431 295 W N -0.018 121.338 121.300 0.094 0.000 2.595 295 W HA -0.092 4.568 4.660 0.000 0.000 0.257 295 W C 2.629 179.161 176.519 0.021 0.000 1.267 295 W CA 0.436 57.806 57.345 0.040 0.000 1.300 295 W CB -0.233 29.255 29.460 0.047 0.000 1.120 295 W HN 0.031 nan 8.180 nan 0.000 0.618 296 S N -0.338 115.485 115.700 0.205 0.000 2.356 296 S HA 0.034 4.504 4.470 0.000 0.000 0.219 296 S C 1.095 175.733 174.600 0.064 0.000 1.036 296 S CA 1.111 59.383 58.200 0.119 0.000 0.965 296 S CB -1.130 62.120 63.200 0.083 0.000 0.864 296 S HN 0.507 nan 8.310 nan 0.000 0.471 297 N N 0.000 118.716 118.700 0.026 0.000 1.763 297 N HA 0.000 4.740 4.740 0.000 0.000 0.220 297 N CA 0.000 53.040 53.050 -0.016 0.000 0.885 297 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667