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_C 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 0.000 174.697 174.700 -0.005 0.000 1.109 11 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 11 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 12 K N 1.744 122.141 120.400 -0.005 0.000 2.227 12 K HA 0.804 5.124 4.320 0.000 0.000 0.280 12 K C -0.093 176.503 176.600 -0.007 0.000 1.041 12 K CA -0.412 55.872 56.287 -0.006 0.000 0.905 12 K CB 0.942 33.438 32.500 -0.006 0.000 1.068 12 K HN 0.530 nan 8.250 nan 0.000 0.470 13 V N 2.627 122.537 119.914 -0.007 0.000 2.481 13 V HA 0.609 4.729 4.120 0.000 0.000 0.286 13 V C 0.229 176.316 176.094 -0.011 0.000 1.042 13 V CA -0.524 61.771 62.300 -0.008 0.000 0.928 13 V CB 1.118 32.937 31.823 -0.007 0.000 0.986 13 V HN 0.851 nan 8.190 nan 0.000 0.462 14 V N 3.773 123.678 119.914 -0.014 0.000 2.841 14 V HA 0.598 4.718 4.120 0.000 0.000 0.310 14 V C -0.688 175.387 176.094 -0.031 0.000 1.090 14 V CA -0.982 61.306 62.300 -0.020 0.000 0.930 14 V CB 2.019 33.831 31.823 -0.018 0.000 1.014 14 V HN 0.689 nan 8.190 nan 0.000 0.425 15 L N 4.282 125.477 121.223 -0.046 0.000 2.360 15 L HA 0.669 5.009 4.340 0.000 0.000 0.276 15 L C 0.680 177.504 176.870 -0.076 0.000 1.121 15 L CA 1.355 56.145 54.840 -0.084 0.000 0.845 15 L CB 0.667 42.645 42.059 -0.135 0.000 1.143 15 L HN 1.098 nan 8.230 nan 0.000 0.452 16 G N 4.720 113.477 108.800 -0.072 0.000 2.945 16 G HA2 0.231 4.191 3.960 0.000 0.000 0.156 16 G HA3 0.231 4.191 3.960 0.000 0.000 0.156 16 G C -0.498 174.371 174.900 -0.051 0.000 1.375 16 G CA -0.513 44.558 45.100 -0.048 0.000 1.039 16 G HN 0.696 nan 8.290 nan 0.000 0.586 17 Q N 0.282 120.066 119.800 -0.028 0.000 2.395 17 Q HA 0.330 4.670 4.340 0.000 0.000 0.271 17 Q C -0.501 175.488 176.000 -0.019 0.000 1.026 17 Q CA 0.629 56.424 55.803 -0.013 0.000 0.900 17 Q CB 0.509 29.245 28.738 -0.004 0.000 1.266 17 Q HN 0.676 nan 8.270 nan 0.000 0.430 18 N N -0.244 118.463 118.700 0.012 0.000 2.745 18 N HA 0.339 5.080 4.740 0.000 0.000 0.256 18 N C -1.949 173.622 175.510 0.102 0.000 1.268 18 N CA -0.937 52.135 53.050 0.035 0.000 0.887 18 N CB 1.386 39.851 38.487 -0.037 0.000 1.575 18 N HN 0.593 nan 8.380 nan 0.000 0.496 19 Q N -0.740 119.114 119.800 0.090 0.000 2.522 19 Q HA 0.572 4.912 4.340 0.000 0.000 0.285 19 Q C -1.882 174.150 176.000 0.053 0.000 0.982 19 Q CA -1.097 54.736 55.803 0.050 0.000 0.805 19 Q CB 2.017 30.714 28.738 -0.069 0.000 1.457 19 Q HN 0.825 nan 8.270 nan 0.000 0.394 20 Y N -1.438 118.708 120.300 -0.256 0.000 2.624 20 Y HA 0.885 5.435 4.550 0.000 0.000 0.334 20 Y C -0.719 174.991 175.900 -0.317 0.000 1.155 20 Y CA -0.024 57.914 58.100 -0.270 0.000 1.046 20 Y CB 1.378 39.655 38.460 -0.306 0.000 1.316 20 Y HN 1.123 nan 8.280 nan 0.000 0.457 21 G N 1.631 110.124 108.800 -0.511 0.000 2.336 21 G HA2 0.393 4.353 3.960 0.000 0.000 0.286 21 G HA3 0.393 4.353 3.960 0.000 0.000 0.286 21 G C -2.189 172.547 174.900 -0.274 0.000 1.269 21 G CA -1.186 43.569 45.100 -0.576 0.000 0.873 21 G HN 0.628 nan 8.290 nan 0.000 0.494 22 K N 0.301 120.556 120.400 -0.241 0.000 2.213 22 K HA 0.784 5.104 4.320 0.000 0.000 0.270 22 K C 0.022 176.550 176.600 -0.120 0.000 1.002 22 K CA 0.193 56.402 56.287 -0.131 0.000 0.868 22 K CB 1.248 33.698 32.500 -0.084 0.000 1.093 22 K HN 1.002 nan 8.250 nan 0.000 0.454 23 A N 3.604 126.375 122.820 -0.083 0.000 2.325 23 A HA 0.426 4.746 4.320 0.000 0.000 0.333 23 A C -0.829 176.737 177.584 -0.030 0.000 1.155 23 A CA -0.407 51.590 52.037 -0.067 0.000 0.814 23 A CB 0.167 19.130 19.000 -0.062 0.000 1.206 23 A HN 0.936 nan 8.150 nan 0.000 0.482 24 E N 0.007 120.195 120.200 -0.020 0.000 2.240 24 E HA -0.130 4.220 4.350 0.000 0.000 0.194 24 E C -0.814 175.804 176.600 0.029 0.000 1.385 24 E CA 0.390 56.798 56.400 0.013 0.000 0.686 24 E CB -1.513 28.203 29.700 0.027 0.000 1.125 24 E HN 0.390 nan 8.360 nan 0.000 0.359 25 V N 2.291 122.208 119.914 0.005 0.000 2.372 25 V HA 0.089 4.209 4.120 0.000 0.000 0.261 25 V C 0.898 177.007 176.094 0.025 0.000 1.055 25 V CA -0.110 62.192 62.300 0.003 0.000 0.930 25 V CB 0.810 32.566 31.823 -0.112 0.000 1.031 25 V HN 0.208 nan 8.190 nan 0.000 0.479 26 R N 4.495 125.066 120.500 0.118 0.000 2.242 26 R HA 0.379 4.719 4.340 0.000 0.000 0.334 26 R C -0.618 175.800 176.300 0.198 0.000 1.071 26 R CA -0.458 55.735 56.100 0.154 0.000 0.922 26 R CB 0.952 31.348 30.300 0.159 0.000 1.023 26 R HN 0.536 nan 8.270 nan 0.000 0.458 27 L N 3.180 124.479 121.223 0.127 0.000 2.346 27 L HA 0.480 4.821 4.340 0.000 0.000 0.276 27 L C -1.065 175.875 176.870 0.117 0.000 1.006 27 L CA -0.651 54.276 54.840 0.144 0.000 0.817 27 L CB 2.214 44.250 42.059 -0.039 0.000 1.272 27 L HN 0.237 nan 8.230 nan 0.000 0.421 28 V N 4.488 124.471 119.914 0.116 0.000 2.443 28 V HA 0.517 4.638 4.120 0.000 0.000 0.293 28 V C -0.589 175.504 176.094 -0.001 0.000 1.021 28 V CA -0.658 61.660 62.300 0.031 0.000 0.848 28 V CB 1.483 33.299 31.823 -0.011 0.000 0.998 28 V HN 0.766 nan 8.190 nan 0.000 0.424 29 K N 4.711 125.083 120.400 -0.045 0.000 2.293 29 K HA 0.641 4.961 4.320 0.000 0.000 0.267 29 K C -1.171 175.328 176.600 -0.170 0.000 1.010 29 K CA -0.300 55.938 56.287 -0.080 0.000 0.875 29 K CB 1.569 34.016 32.500 -0.088 0.000 1.106 29 K HN 0.398 nan 8.250 nan 0.000 0.450 30 V N 4.123 123.944 119.914 -0.155 0.000 2.394 30 V HA 0.389 4.509 4.120 0.000 0.000 0.282 30 V C -0.294 175.683 176.094 -0.195 0.000 1.031 30 V CA -0.722 61.466 62.300 -0.187 0.000 0.881 30 V CB 1.694 33.419 31.823 -0.164 0.000 0.982 30 V HN 0.843 nan 8.190 nan 0.000 0.451 31 T N 5.718 120.154 114.554 -0.197 0.000 2.743 31 T HA 0.456 4.806 4.350 0.000 0.000 0.292 31 T C 0.453 175.018 174.700 -0.225 0.000 0.972 31 T CA -0.529 61.463 62.100 -0.180 0.000 0.967 31 T CB 0.389 69.169 68.868 -0.146 0.000 0.926 31 T HN 0.853 nan 8.240 nan 0.000 0.459 32 R N 1.219 121.554 120.500 -0.275 0.000 2.661 32 R HA 0.208 4.548 4.340 0.000 0.000 0.429 32 R C 0.413 176.613 176.300 -0.167 0.000 1.044 32 R CA -0.525 55.334 56.100 -0.401 0.000 1.065 32 R CB -0.767 29.008 30.300 -0.875 0.000 1.377 32 R HN 0.379 nan 8.270 nan 0.000 0.600 33 N N 0.256 118.900 118.700 -0.093 0.000 2.381 33 N HA -0.131 4.609 4.740 0.000 0.000 0.182 33 N C 0.469 175.974 175.510 -0.008 0.000 1.025 33 N CA 1.376 54.398 53.050 -0.046 0.000 0.888 33 N CB 0.039 38.502 38.487 -0.039 0.000 0.965 33 N HN 0.497 nan 8.380 nan 0.000 0.438 34 T N -5.409 109.157 114.554 0.019 0.000 2.926 34 T HA 0.734 5.084 4.350 0.000 0.000 0.289 34 T C 0.924 175.712 174.700 0.147 0.000 1.054 34 T CA -0.561 61.575 62.100 0.061 0.000 1.015 34 T CB 1.607 70.508 68.868 0.055 0.000 1.167 34 T HN 0.001 nan 8.240 nan 0.000 0.526 35 A N 0.311 123.216 122.820 0.141 0.000 2.067 35 A HA 0.125 4.445 4.320 0.000 0.000 0.219 35 A C 1.608 179.327 177.584 0.225 0.000 1.158 35 A CA 0.802 52.946 52.037 0.179 0.000 0.661 35 A CB -0.637 18.412 19.000 0.083 0.000 0.801 35 A HN 0.677 nan 8.150 nan 0.000 0.452 36 R N 1.590 122.206 120.500 0.193 0.000 2.612 36 R HA 0.172 4.512 4.340 0.000 0.000 0.273 36 R C -0.647 175.836 176.300 0.305 0.000 1.376 36 R CA -0.088 56.122 56.100 0.182 0.000 1.171 36 R CB -1.242 29.123 30.300 0.109 0.000 1.151 36 R HN 0.639 nan 8.270 nan 0.000 0.560 37 H N 1.941 121.121 119.070 0.183 0.000 2.732 37 H HA 0.127 4.684 4.556 0.000 0.000 0.351 37 H C -0.089 175.386 175.328 0.245 0.000 1.090 37 H CA -0.278 55.893 56.048 0.204 0.000 1.431 37 H CB 1.067 30.998 29.762 0.281 0.000 1.447 37 H HN 0.404 nan 8.280 nan 0.000 0.582 38 E N 2.281 122.585 120.200 0.174 0.000 2.256 38 E HA 0.360 4.710 4.350 0.000 0.000 0.267 38 E C -0.463 176.032 176.600 -0.174 0.000 0.892 38 E CA -0.814 55.607 56.400 0.035 0.000 0.775 38 E CB 2.660 32.354 29.700 -0.010 0.000 1.207 38 E HN 0.347 nan 8.360 nan 0.000 0.420 39 I N 1.712 122.087 120.570 -0.325 0.000 2.498 39 I HA 0.286 4.456 4.170 0.000 0.000 0.290 39 I C -0.264 175.695 176.117 -0.263 0.000 1.032 39 I CA -0.572 60.459 61.300 -0.448 0.000 1.073 39 I CB 1.679 39.133 38.000 -0.909 0.000 1.251 39 I HN 0.338 nan 8.210 nan 0.000 0.426 40 Q N 3.660 123.325 119.800 -0.225 0.000 2.321 40 Q HA 0.400 4.740 4.340 0.000 0.000 0.270 40 Q C -1.351 174.621 176.000 -0.046 0.000 1.032 40 Q CA -0.693 55.033 55.803 -0.129 0.000 0.784 40 Q CB 2.887 31.486 28.738 -0.231 0.000 1.264 40 Q HN 0.380 nan 8.270 nan 0.000 0.448 41 D N 3.529 123.957 120.400 0.047 0.000 2.481 41 D HA 0.504 5.145 4.640 0.000 0.000 0.246 41 D C -1.384 174.957 176.300 0.068 0.000 1.109 41 D CA -0.231 53.871 54.000 0.171 0.000 0.845 41 D CB 0.885 41.988 40.800 0.505 0.000 1.160 41 D HN 0.438 nan 8.370 nan 0.000 0.534 42 L N 2.694 123.940 121.223 0.039 0.000 2.350 42 L HA 0.538 4.878 4.340 0.000 0.000 0.260 42 L C 0.021 176.893 176.870 0.004 0.000 1.015 42 L CA -1.004 53.766 54.840 -0.117 0.000 0.821 42 L CB 2.422 44.378 42.059 -0.171 0.000 1.370 42 L HN 0.280 nan 8.230 nan 0.000 0.416 43 N N 0.778 119.425 118.700 -0.087 0.000 2.569 43 N HA 0.458 5.198 4.740 0.000 0.000 0.254 43 N C -1.624 173.861 175.510 -0.041 0.000 1.004 43 N CA -0.319 52.755 53.050 0.039 0.000 0.904 43 N CB 1.567 40.139 38.487 0.143 0.000 1.165 43 N HN 0.255 nan 8.380 nan 0.000 0.513 44 V N 2.219 122.116 119.914 -0.028 0.000 2.472 44 V HA 0.456 4.576 4.120 0.000 0.000 0.290 44 V C 0.293 176.368 176.094 -0.032 0.000 1.037 44 V CA -0.262 62.024 62.300 -0.024 0.000 0.908 44 V CB 1.613 33.443 31.823 0.012 0.000 0.985 44 V HN 0.523 nan 8.190 nan 0.000 0.454 45 T N 3.099 117.630 114.554 -0.039 0.000 2.848 45 T HA 0.490 4.841 4.350 0.000 0.000 0.285 45 T C -0.499 174.131 174.700 -0.117 0.000 0.995 45 T CA -0.392 61.657 62.100 -0.085 0.000 0.970 45 T CB 1.538 70.345 68.868 -0.102 0.000 0.976 45 T HN 0.705 nan 8.240 nan 0.000 0.441 46 S N 3.222 118.804 115.700 -0.196 0.000 2.561 46 S HA 0.585 5.055 4.470 0.000 0.000 0.303 46 S C -1.334 172.907 174.600 -0.599 0.000 1.110 46 S CA -0.622 57.364 58.200 -0.356 0.000 1.034 46 S CB 0.840 63.995 63.200 -0.075 0.000 1.010 46 S HN 0.674 nan 8.310 nan 0.000 0.482 47 Q N 3.429 122.680 119.800 -0.915 0.000 2.331 47 Q HA 0.548 4.888 4.340 0.000 0.000 0.272 47 Q C -1.263 174.193 176.000 -0.906 0.000 1.062 47 Q CA -0.724 54.600 55.803 -0.799 0.000 0.806 47 Q CB 2.282 30.689 28.738 -0.551 0.000 1.312 47 Q HN 0.625 nan 8.270 nan 0.000 0.431 48 L N 1.550 122.323 121.223 -0.751 0.000 2.334 48 L HA 0.690 5.030 4.340 0.000 0.000 0.272 48 L C -0.225 176.636 176.870 -0.015 0.000 1.020 48 L CA -0.881 53.725 54.840 -0.390 0.000 0.812 48 L CB 1.397 43.283 42.059 -0.288 0.000 1.264 48 L HN 0.432 nan 8.230 nan 0.000 0.439 49 R N 0.306 120.935 120.500 0.215 0.000 2.744 49 R HA 0.822 5.162 4.340 0.000 0.000 0.279 49 R C -0.339 176.165 176.300 0.340 0.000 0.977 49 R CA -0.521 55.789 56.100 0.351 0.000 0.906 49 R CB 2.335 32.705 30.300 0.116 0.000 1.197 49 R HN 0.883 nan 8.270 nan 0.000 0.463 50 G N 0.849 109.756 108.800 0.179 0.000 2.513 50 G HA2 -0.066 3.894 3.960 0.000 0.000 0.182 50 G HA3 -0.066 3.894 3.960 0.000 0.000 0.182 50 G C -1.748 172.924 174.900 -0.379 0.000 1.190 50 G CA -0.639 44.361 45.100 -0.166 0.000 0.987 50 G HN 0.507 nan 8.290 nan 0.000 0.479 51 D N 0.443 120.549 120.400 -0.490 0.000 2.456 51 D HA 0.588 5.229 4.640 0.000 0.000 0.219 51 D C -0.291 175.756 176.300 -0.421 0.000 1.126 51 D CA -0.493 53.343 54.000 -0.274 0.000 0.890 51 D CB -0.265 40.536 40.800 0.002 0.000 1.025 51 D HN 0.205 nan 8.370 nan 0.000 0.511 52 F N 1.947 121.993 119.950 0.159 0.000 2.805 52 F HA 0.199 4.726 4.527 0.000 0.000 0.317 52 F C 1.759 177.635 175.800 0.127 0.000 1.146 52 F CA -0.600 57.479 58.000 0.132 0.000 1.265 52 F CB 0.603 39.713 39.000 0.184 0.000 0.992 52 F HN 0.260 nan 8.300 nan 0.000 0.511 53 E N 1.958 122.226 120.200 0.113 0.000 2.038 53 E HA -0.226 4.124 4.350 0.000 0.000 0.195 53 E C 2.324 178.952 176.600 0.047 0.000 1.000 53 E CA 1.985 58.415 56.400 0.050 0.000 0.803 53 E CB -0.124 29.570 29.700 -0.011 0.000 0.750 53 E HN 0.314 nan 8.360 nan 0.000 0.448 54 A N 0.602 123.398 122.820 -0.040 0.000 1.972 54 A HA -0.037 4.283 4.320 0.000 0.000 0.219 54 A C 2.418 179.963 177.584 -0.064 0.000 1.169 54 A CA 2.033 54.020 52.037 -0.084 0.000 0.635 54 A CB -0.981 17.905 19.000 -0.190 0.000 0.810 54 A HN 0.409 nan 8.150 nan 0.000 0.446 55 A N -0.741 122.055 122.820 -0.040 0.000 1.902 55 A HA -0.152 4.168 4.320 0.000 0.000 0.217 55 A C 1.967 179.466 177.584 -0.142 0.000 1.181 55 A CA 2.001 53.973 52.037 -0.109 0.000 0.623 55 A CB -0.744 18.175 19.000 -0.136 0.000 0.818 55 A HN 0.668 nan 8.150 nan 0.000 0.443 56 H N -0.612 118.418 119.070 -0.067 0.000 2.355 56 H HA -0.021 4.535 4.556 0.000 0.000 0.303 56 H C 2.608 177.904 175.328 -0.053 0.000 1.061 56 H CA 2.061 58.073 56.048 -0.059 0.000 1.368 56 H CB -0.324 29.418 29.762 -0.033 0.000 1.412 56 H HN 0.631 nan 8.280 nan 0.000 0.523 57 T N -2.618 111.986 114.554 0.084 0.000 3.014 57 T HA 0.183 4.534 4.350 0.000 0.000 0.263 57 T C 1.798 176.491 174.700 -0.012 0.000 1.078 57 T CA 0.794 62.909 62.100 0.024 0.000 1.135 57 T CB 0.058 68.932 68.868 0.010 0.000 0.895 57 T HN 0.313 nan 8.240 nan 0.000 0.480 58 A N -0.030 122.771 122.820 -0.032 0.000 2.498 58 A HA 0.701 5.021 4.320 0.000 0.000 0.238 58 A C 1.719 179.264 177.584 -0.066 0.000 1.225 58 A CA 0.436 52.444 52.037 -0.049 0.000 0.978 58 A CB -0.165 18.801 19.000 -0.056 0.000 1.142 58 A HN 1.306 nan 8.150 nan 0.000 0.552 59 G N 0.572 109.322 108.800 -0.083 0.000 2.176 59 G HA2 -0.237 3.723 3.960 0.000 0.000 0.252 59 G HA3 -0.237 3.723 3.960 0.000 0.000 0.252 59 G C -0.232 174.604 174.900 -0.107 0.000 1.024 59 G CA 0.408 45.446 45.100 -0.103 0.000 0.755 59 G HN 0.684 nan 8.290 nan 0.000 0.507 60 D N 0.181 120.511 120.400 -0.116 0.000 2.380 60 D HA 0.327 4.967 4.640 0.000 0.000 0.230 60 D C 1.059 177.266 176.300 -0.154 0.000 1.154 60 D CA -0.776 53.147 54.000 -0.128 0.000 0.859 60 D CB 0.077 40.791 40.800 -0.143 0.000 1.045 60 D HN 0.090 nan 8.370 nan 0.000 0.495 61 N N 3.188 121.808 118.700 -0.134 0.000 2.322 61 N HA 0.055 4.795 4.740 0.000 0.000 0.216 61 N C 1.259 176.698 175.510 -0.118 0.000 1.144 61 N CA 0.067 53.037 53.050 -0.133 0.000 0.830 61 N CB 0.711 39.130 38.487 -0.115 0.000 1.034 61 N HN 0.503 nan 8.380 nan 0.000 0.484 62 A N 0.454 123.180 122.820 -0.155 0.000 1.948 62 A HA -0.199 4.121 4.320 0.000 0.000 0.220 62 A C 1.468 178.916 177.584 -0.228 0.000 1.177 62 A CA 1.461 53.407 52.037 -0.153 0.000 0.636 62 A CB -0.444 18.448 19.000 -0.181 0.000 0.815 62 A HN 0.268 nan 8.150 nan 0.000 0.449 63 H N -1.438 117.300 119.070 -0.553 0.000 2.553 63 H HA 0.235 4.791 4.556 0.000 0.000 0.265 63 H C 0.110 175.393 175.328 -0.075 0.000 0.964 63 H CA -0.119 55.378 56.048 -0.918 0.000 1.156 63 H CB -0.170 29.079 29.762 -0.855 0.000 1.411 63 H HN 0.168 nan 8.280 nan 0.000 0.558 64 V N 2.529 122.472 119.914 0.049 0.000 2.326 64 V HA 0.024 4.144 4.120 0.000 0.000 0.249 64 V C 0.313 176.470 176.094 0.105 0.000 1.114 64 V CA -0.417 61.885 62.300 0.005 0.000 1.028 64 V CB 0.125 31.813 31.823 -0.225 0.000 1.170 64 V HN -0.032 nan 8.190 nan 0.000 0.494 65 V N 5.411 125.457 119.914 0.219 0.000 2.425 65 V HA 0.232 4.352 4.120 0.000 0.000 0.276 65 V C 1.190 177.362 176.094 0.129 0.000 1.017 65 V CA -0.070 62.279 62.300 0.082 0.000 1.062 65 V CB 0.508 32.238 31.823 -0.155 0.000 0.997 65 V HN 0.944 nan 8.190 nan 0.000 0.476 66 A N 4.573 127.450 122.820 0.095 0.000 2.587 66 A HA 0.164 4.484 4.320 0.000 0.000 0.235 66 A C 1.752 179.371 177.584 0.059 0.000 1.044 66 A CA 0.583 52.669 52.037 0.081 0.000 0.754 66 A CB 0.044 19.079 19.000 0.059 0.000 0.968 66 A HN 1.162 nan 8.150 nan 0.000 0.509 67 T N -0.343 114.241 114.554 0.051 0.000 2.881 67 T HA -0.204 4.146 4.350 0.000 0.000 0.270 67 T C 1.223 175.921 174.700 -0.003 0.000 1.068 67 T CA 1.984 64.070 62.100 -0.024 0.000 1.131 67 T CB -0.414 68.442 68.868 -0.019 0.000 0.871 67 T HN 0.737 nan 8.240 nan 0.000 0.479 68 D N 0.993 121.410 120.400 0.029 0.000 2.117 68 D HA -0.083 4.557 4.640 0.000 0.000 0.197 68 D C 2.183 178.526 176.300 0.071 0.000 0.987 68 D CA 1.499 55.528 54.000 0.048 0.000 0.829 68 D CB -0.366 40.462 40.800 0.047 0.000 0.961 68 D HN 0.391 nan 8.370 nan 0.000 0.460 69 T N -0.206 114.396 114.554 0.080 0.000 2.746 69 T HA -0.154 4.196 4.350 0.000 0.000 0.267 69 T C 1.871 176.662 174.700 0.152 0.000 1.039 69 T CA 1.077 63.251 62.100 0.122 0.000 1.142 69 T CB -0.242 68.718 68.868 0.153 0.000 0.866 69 T HN 0.275 nan 8.240 nan 0.000 0.444 70 Q N 0.543 120.407 119.800 0.106 0.000 2.124 70 Q HA -0.112 4.229 4.340 0.000 0.000 0.202 70 Q C 2.406 178.460 176.000 0.089 0.000 0.977 70 Q CA 1.160 57.032 55.803 0.115 0.000 0.850 70 Q CB -0.142 28.480 28.738 -0.193 0.000 0.901 70 Q HN 0.433 nan 8.270 nan 0.000 0.429 71 K N 0.712 121.143 120.400 0.051 0.000 2.025 71 K HA -0.163 4.157 4.320 0.000 0.000 0.207 71 K C 1.612 178.286 176.600 0.123 0.000 1.049 71 K CA 1.321 57.645 56.287 0.062 0.000 0.933 71 K CB 0.057 32.621 32.500 0.106 0.000 0.714 71 K HN 0.131 nan 8.250 nan 0.000 0.438 72 N N 0.453 119.240 118.700 0.146 0.000 2.149 72 N HA -0.121 4.619 4.740 0.000 0.000 0.188 72 N C 1.667 177.222 175.510 0.075 0.000 1.019 72 N CA 1.766 54.913 53.050 0.162 0.000 0.857 72 N CB -0.713 37.842 38.487 0.112 0.000 0.997 72 N HN 0.267 nan 8.380 nan 0.000 0.426 73 T N 0.854 115.390 114.554 -0.030 0.000 2.746 73 T HA -0.052 4.298 4.350 0.000 0.000 0.267 73 T C 2.180 176.650 174.700 -0.384 0.000 1.039 73 T CA 0.822 62.724 62.100 -0.331 0.000 1.142 73 T CB -0.369 68.250 68.868 -0.415 0.000 0.866 73 T HN -0.021 nan 8.240 nan 0.000 0.444 74 V N 0.382 120.183 119.914 -0.189 0.000 2.287 74 V HA -0.206 3.914 4.120 0.000 0.000 0.248 74 V C 2.169 178.271 176.094 0.014 0.000 1.053 74 V CA 1.687 63.913 62.300 -0.123 0.000 1.027 74 V CB -0.770 30.936 31.823 -0.195 0.000 0.646 74 V HN 0.481 nan 8.190 nan 0.000 0.447 75 Y N 0.411 120.773 120.300 0.103 0.000 2.242 75 Y HA -0.046 4.504 4.550 0.000 0.000 0.291 75 Y C 2.485 178.464 175.900 0.132 0.000 1.137 75 Y CA 1.050 59.217 58.100 0.112 0.000 1.181 75 Y CB -0.999 37.501 38.460 0.067 0.000 0.989 75 Y HN 0.180 nan 8.280 nan 0.000 0.527 76 A N -0.332 122.636 122.820 0.246 0.000 1.902 76 A HA -0.159 4.161 4.320 0.000 0.000 0.217 76 A C 2.155 179.949 177.584 0.351 0.000 1.181 76 A CA 1.306 53.478 52.037 0.225 0.000 0.623 76 A CB -1.307 17.781 19.000 0.146 0.000 0.818 76 A HN 0.508 nan 8.150 nan 0.000 0.443 77 F N -0.094 119.886 119.950 0.051 0.000 2.234 77 F HA -0.138 4.389 4.527 0.000 0.000 0.299 77 F C 2.787 178.748 175.800 0.268 0.000 1.087 77 F CA 0.295 58.332 58.000 0.063 0.000 1.340 77 F CB -0.022 38.914 39.000 -0.107 0.000 1.031 77 F HN 0.326 nan 8.300 nan 0.000 0.500 78 A N 0.343 123.478 122.820 0.524 0.000 2.019 78 A HA -0.245 4.075 4.320 0.000 0.000 0.219 78 A C 1.964 179.722 177.584 0.291 0.000 1.164 78 A CA 1.540 53.819 52.037 0.404 0.000 0.644 78 A CB -0.648 18.494 19.000 0.237 0.000 0.805 78 A HN 0.273 nan 8.150 nan 0.000 0.449 79 R N 1.006 121.641 120.500 0.225 0.000 2.105 79 R HA -0.144 4.196 4.340 0.000 0.000 0.239 79 R C 1.042 177.396 176.300 0.089 0.000 1.135 79 R CA 2.162 58.340 56.100 0.129 0.000 0.967 79 R CB -0.609 29.756 30.300 0.109 0.000 0.861 79 R HN 0.533 nan 8.270 nan 0.000 0.442 80 D N -0.241 120.221 120.400 0.103 0.000 2.347 80 D HA 0.096 4.736 4.640 0.000 0.000 0.215 80 D C 0.765 177.105 176.300 0.066 0.000 0.976 80 D CA 1.224 55.255 54.000 0.051 0.000 0.884 80 D CB -0.035 40.766 40.800 0.000 0.000 0.915 80 D HN 0.466 nan 8.370 nan 0.000 0.526 81 G N 1.184 110.067 108.800 0.140 0.000 2.781 81 G HA2 -0.055 3.905 3.960 0.000 0.000 0.683 81 G HA3 -0.055 3.905 3.960 0.000 0.000 0.683 81 G C -0.656 174.387 174.900 0.239 0.000 1.390 81 G CA -0.438 44.687 45.100 0.042 0.000 0.850 81 G HN 0.234 nan 8.290 nan 0.000 0.557 82 F N -3.195 116.741 119.950 -0.023 0.000 2.665 82 F HA 0.831 5.358 4.527 0.000 0.000 0.308 82 F C 0.732 176.527 175.800 -0.008 0.000 1.112 82 F CA -0.426 57.582 58.000 0.014 0.000 0.972 82 F CB 0.776 39.823 39.000 0.078 0.000 1.295 82 F HN 1.248 nan 8.300 nan 0.000 0.440 83 A N 0.687 123.587 122.820 0.133 0.000 1.897 83 A HA 0.365 4.686 4.320 0.000 0.000 0.215 83 A C 0.931 178.582 177.584 0.111 0.000 1.181 83 A CA 1.805 53.882 52.037 0.065 0.000 0.620 83 A CB -0.681 18.372 19.000 0.089 0.000 0.821 83 A HN 1.147 nan 8.150 nan 0.000 0.443 84 T N -6.425 108.262 114.554 0.223 0.000 2.841 84 T HA 0.444 4.794 4.350 0.000 0.000 0.296 84 T C 0.644 175.486 174.700 0.237 0.000 1.166 84 T CA 0.264 62.486 62.100 0.203 0.000 1.007 84 T CB 1.088 70.062 68.868 0.178 0.000 1.253 84 T HN -0.063 nan 8.240 nan 0.000 0.511 85 T N 0.872 115.485 114.554 0.098 0.000 2.708 85 T HA -0.063 4.288 4.350 0.000 0.000 0.266 85 T C 1.655 176.306 174.700 -0.082 0.000 1.037 85 T CA 1.997 64.096 62.100 -0.001 0.000 1.146 85 T CB -0.464 68.348 68.868 -0.093 0.000 0.865 85 T HN 0.771 nan 8.240 nan 0.000 0.435 86 E N 1.052 121.104 120.200 -0.248 0.000 2.085 86 E HA -0.147 4.204 4.350 0.000 0.000 0.194 86 E C 2.190 178.591 176.600 -0.332 0.000 0.994 86 E CA 1.116 57.230 56.400 -0.477 0.000 0.801 86 E CB -0.199 28.739 29.700 -1.271 0.000 0.743 86 E HN 0.594 nan 8.360 nan 0.000 0.453 87 E N -0.205 119.882 120.200 -0.187 0.000 2.085 87 E HA -0.234 4.116 4.350 0.000 0.000 0.194 87 E C 1.863 178.450 176.600 -0.022 0.000 0.994 87 E CA 0.972 57.350 56.400 -0.035 0.000 0.801 87 E CB -0.185 29.576 29.700 0.101 0.000 0.743 87 E HN 0.290 nan 8.360 nan 0.000 0.453 88 F N 1.425 121.268 119.950 -0.178 0.000 2.102 88 F HA -0.140 4.387 4.527 0.000 0.000 0.298 88 F C 2.004 177.647 175.800 -0.261 0.000 1.105 88 F CA 1.340 59.152 58.000 -0.314 0.000 1.239 88 F CB -0.241 38.316 39.000 -0.739 0.000 0.991 88 F HN -0.000 nan 8.300 nan 0.000 0.474 89 L N -0.465 120.615 121.223 -0.238 0.000 2.093 89 L HA -0.222 4.118 4.340 0.000 0.000 0.208 89 L C 2.474 179.135 176.870 -0.349 0.000 1.085 89 L CA 0.974 55.641 54.840 -0.288 0.000 0.755 89 L CB -0.778 41.209 42.059 -0.120 0.000 0.904 89 L HN 0.211 nan 8.230 nan 0.000 0.435 90 L N -0.463 120.600 121.223 -0.267 0.000 2.083 90 L HA -0.212 4.128 4.340 0.000 0.000 0.209 90 L C 2.859 179.560 176.870 -0.283 0.000 1.083 90 L CA 1.160 55.857 54.840 -0.239 0.000 0.752 90 L CB -0.448 41.523 42.059 -0.148 0.000 0.899 90 L HN 0.253 nan 8.230 nan 0.000 0.433 91 R N 0.407 120.734 120.500 -0.289 0.000 2.075 91 R HA -0.145 4.195 4.340 0.000 0.000 0.232 91 R C 2.328 178.484 176.300 -0.241 0.000 1.126 91 R CA 1.246 57.185 56.100 -0.270 0.000 0.963 91 R CB -0.151 29.968 30.300 -0.303 0.000 0.858 91 R HN 0.300 nan 8.270 nan 0.000 0.435 92 L N -0.424 120.559 121.223 -0.401 0.000 2.017 92 L HA -0.087 4.254 4.340 0.000 0.000 0.208 92 L C 2.589 179.025 176.870 -0.722 0.000 1.073 92 L CA 1.481 56.040 54.840 -0.468 0.000 0.745 92 L CB -0.765 40.935 42.059 -0.598 0.000 0.894 92 L HN 0.441 nan 8.230 nan 0.000 0.432 93 G N 0.038 108.140 108.800 -1.162 0.000 2.440 93 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 93 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 93 G C 1.671 176.202 174.900 -0.615 0.000 1.154 93 G CA 0.642 44.813 45.100 -1.547 0.000 0.767 93 G HN 0.315 nan 8.290 nan 0.000 0.552 94 K N -0.474 119.704 120.400 -0.370 0.000 2.097 94 K HA -0.081 4.239 4.320 0.000 0.000 0.205 94 K C 2.214 178.717 176.600 -0.161 0.000 1.050 94 K CA 1.213 57.380 56.287 -0.200 0.000 0.938 94 K CB -0.255 32.149 32.500 -0.159 0.000 0.718 94 K HN 0.496 nan 8.250 nan 0.000 0.442 95 H N 0.352 119.270 119.070 -0.253 0.000 2.293 95 H HA -0.125 4.431 4.556 0.000 0.000 0.300 95 H C 1.632 176.801 175.328 -0.266 0.000 1.082 95 H CA 1.872 57.761 56.048 -0.265 0.000 1.308 95 H CB -0.196 29.398 29.762 -0.281 0.000 1.375 95 H HN 0.069 nan 8.280 nan 0.000 0.495 96 F N 0.445 120.255 119.950 -0.234 0.000 2.163 96 F HA -0.103 4.424 4.527 0.000 0.000 0.297 96 F C 2.955 178.776 175.800 0.035 0.000 1.094 96 F CA 1.681 59.663 58.000 -0.029 0.000 1.290 96 F CB -1.044 38.100 39.000 0.240 0.000 1.017 96 F HN 0.395 nan 8.300 nan 0.000 0.483 97 T N -2.225 112.428 114.554 0.165 0.000 2.788 97 T HA -0.162 4.188 4.350 0.000 0.000 0.268 97 T C 1.680 176.351 174.700 -0.049 0.000 1.044 97 T CA 1.589 63.746 62.100 0.094 0.000 1.139 97 T CB -0.461 68.457 68.868 0.083 0.000 0.867 97 T HN 0.337 nan 8.240 nan 0.000 0.454 98 E N 0.843 120.965 120.200 -0.130 0.000 2.230 98 E HA 0.148 4.498 4.350 0.000 0.000 0.192 98 E C 2.392 178.798 176.600 -0.323 0.000 0.987 98 E CA 0.430 56.717 56.400 -0.190 0.000 0.841 98 E CB -0.252 29.349 29.700 -0.165 0.000 0.783 98 E HN 0.670 nan 8.360 nan 0.000 0.481 99 G N 0.247 108.750 108.800 -0.495 0.000 2.650 99 G HA2 -0.030 3.930 3.960 0.000 0.000 0.214 99 G HA3 -0.030 3.930 3.960 0.000 0.000 0.214 99 G C 0.074 174.173 174.900 -1.336 0.000 1.136 99 G CA 0.132 44.694 45.100 -0.897 0.000 0.789 99 G HN 0.000 nan 8.290 nan 0.000 0.536 100 F N -0.047 119.630 119.950 -0.455 0.000 2.585 100 F HA 0.351 4.878 4.527 0.000 0.000 0.319 100 F C 0.207 175.539 175.800 -0.781 0.000 1.165 100 F CA -1.362 56.134 58.000 -0.840 0.000 0.949 100 F CB 1.808 40.198 39.000 -1.015 0.000 1.218 100 F HN -0.149 nan 8.300 nan 0.000 0.453 101 D N 1.786 121.830 120.400 -0.592 0.000 2.178 101 D HA -0.171 4.469 4.640 0.000 0.000 0.201 101 D C 1.782 177.960 176.300 -0.202 0.000 0.980 101 D CA 1.664 55.493 54.000 -0.285 0.000 0.842 101 D CB -0.057 40.674 40.800 -0.115 0.000 0.948 101 D HN 0.774 nan 8.370 nan 0.000 0.472 102 W N 0.978 122.209 121.300 -0.114 0.000 2.937 102 W HA 0.213 4.873 4.660 0.000 0.000 0.245 102 W C 0.149 176.552 176.519 -0.192 0.000 1.306 102 W CA -0.295 56.908 57.345 -0.238 0.000 1.470 102 W CB -0.544 28.544 29.460 -0.619 0.000 1.132 102 W HN -0.355 nan 8.180 nan 0.000 0.675 103 V N 3.275 123.030 119.914 -0.265 0.000 2.348 103 V HA 0.135 4.255 4.120 0.000 0.000 0.270 103 V C 1.239 177.346 176.094 0.022 0.000 1.037 103 V CA 0.483 62.775 62.300 -0.012 0.000 0.872 103 V CB 0.750 32.625 31.823 0.086 0.000 1.002 103 V HN 0.312 nan 8.190 nan 0.000 0.464 104 T N 0.806 115.391 114.554 0.053 0.000 3.060 104 T HA 0.523 4.873 4.350 0.000 0.000 0.249 104 T C 0.743 175.504 174.700 0.103 0.000 1.079 104 T CA 0.474 62.606 62.100 0.054 0.000 1.013 104 T CB 0.556 69.442 68.868 0.031 0.000 0.975 104 T HN 0.990 nan 8.240 nan 0.000 0.518 105 G N -1.163 107.735 108.800 0.163 0.000 2.335 105 G HA2 0.577 4.537 3.960 0.000 0.000 0.291 105 G HA3 0.577 4.537 3.960 0.000 0.000 0.291 105 G C -0.526 174.494 174.900 0.199 0.000 1.261 105 G CA -0.108 45.123 45.100 0.217 0.000 0.871 105 G HN 0.998 nan 8.290 nan 0.000 0.491 106 G N -1.289 107.536 108.800 0.041 0.000 2.333 106 G HA2 0.615 4.576 3.960 0.000 0.000 0.288 106 G HA3 0.615 4.576 3.960 0.000 0.000 0.288 106 G C -1.716 172.797 174.900 -0.644 0.000 1.286 106 G CA 0.047 44.840 45.100 -0.511 0.000 0.865 106 G HN 0.927 nan 8.290 nan 0.000 0.506 107 R N -0.269 119.569 120.500 -1.103 0.000 2.515 107 R HA 0.469 4.809 4.340 0.000 0.000 0.291 107 R C -1.784 174.026 176.300 -0.816 0.000 1.046 107 R CA -0.777 54.956 56.100 -0.611 0.000 0.914 107 R CB 1.227 31.311 30.300 -0.361 0.000 1.191 107 R HN 0.545 nan 8.270 nan 0.000 0.435 108 W N 3.682 124.914 121.300 -0.113 0.000 2.538 108 W HA 0.655 5.315 4.660 0.000 0.000 0.322 108 W C -0.642 175.800 176.519 -0.128 0.000 1.028 108 W CA -0.750 56.521 57.345 -0.124 0.000 1.228 108 W CB 2.187 31.579 29.460 -0.114 0.000 1.356 108 W HN 0.633 nan 8.180 nan 0.000 0.452 109 A N 2.148 124.977 122.820 0.016 0.000 2.479 109 A HA 1.029 5.349 4.320 0.000 0.000 0.296 109 A C -1.323 176.233 177.584 -0.047 0.000 1.121 109 A CA -0.613 51.401 52.037 -0.038 0.000 0.743 109 A CB 1.933 20.884 19.000 -0.082 0.000 1.323 109 A HN 0.759 nan 8.150 nan 0.000 0.415 110 A N 0.181 122.947 122.820 -0.089 0.000 2.604 110 A HA 0.694 5.014 4.320 0.000 0.000 0.295 110 A C -1.276 176.184 177.584 -0.206 0.000 1.067 110 A CA -0.459 51.502 52.037 -0.127 0.000 0.683 110 A CB 1.158 20.092 19.000 -0.111 0.000 1.281 110 A HN 0.783 nan 8.150 nan 0.000 0.407 111 Q N 0.544 120.162 119.800 -0.305 0.000 2.312 111 Q HA 0.538 4.879 4.340 0.000 0.000 0.263 111 Q C -0.873 174.650 176.000 -0.795 0.000 0.995 111 Q CA -0.480 55.032 55.803 -0.486 0.000 0.853 111 Q CB 2.419 30.869 28.738 -0.478 0.000 1.300 111 Q HN 0.702 nan 8.270 nan 0.000 0.448 112 Q N 2.764 122.088 119.800 -0.794 0.000 2.331 112 Q HA 0.426 4.766 4.340 0.000 0.000 0.267 112 Q C -1.579 173.819 176.000 -1.003 0.000 1.006 112 Q CA -0.433 54.871 55.803 -0.831 0.000 0.818 112 Q CB 0.933 29.291 28.738 -0.634 0.000 1.276 112 Q HN 0.513 nan 8.270 nan 0.000 0.450 113 F N 3.084 122.801 119.950 -0.388 0.000 2.421 113 F HA 0.461 4.988 4.527 0.000 0.000 0.337 113 F C -0.359 175.183 175.800 -0.430 0.000 1.105 113 F CA -0.870 56.911 58.000 -0.364 0.000 1.049 113 F CB 0.922 39.824 39.000 -0.162 0.000 1.139 113 F HN 0.435 nan 8.300 nan 0.000 0.479 114 F N 0.926 120.923 119.950 0.078 0.000 2.379 114 F HA 0.436 4.963 4.527 0.000 0.000 0.332 114 F C -0.697 175.036 175.800 -0.112 0.000 1.096 114 F CA -0.784 57.250 58.000 0.055 0.000 1.105 114 F CB 0.954 39.989 39.000 0.058 0.000 1.189 114 F HN 0.361 nan 8.300 nan 0.000 0.515 115 W N 1.620 123.075 121.300 0.259 0.000 2.915 115 W HA 0.432 5.092 4.660 0.000 0.000 0.337 115 W C -1.136 175.530 176.519 0.246 0.000 1.102 115 W CA -0.612 56.848 57.345 0.192 0.000 1.224 115 W CB 1.481 30.969 29.460 0.046 0.000 1.416 115 W HN 0.287 nan 8.180 nan 0.000 0.503 116 D N 1.799 122.486 120.400 0.478 0.000 2.350 116 D HA 0.370 5.010 4.640 0.000 0.000 0.245 116 D C -0.074 176.477 176.300 0.419 0.000 1.036 116 D CA -0.905 53.316 54.000 0.368 0.000 0.848 116 D CB 1.652 42.579 40.800 0.212 0.000 1.307 116 D HN 0.143 nan 8.370 nan 0.000 0.469 117 R N 0.757 121.440 120.500 0.306 0.000 2.643 117 R HA 0.304 4.644 4.340 0.000 0.000 0.270 117 R C 0.255 176.575 176.300 0.034 0.000 1.061 117 R CA -0.208 55.937 56.100 0.075 0.000 1.107 117 R CB 0.789 31.086 30.300 -0.005 0.000 0.999 117 R HN 0.350 nan 8.270 nan 0.000 0.460 118 I N 3.290 123.823 120.570 -0.061 0.000 2.294 118 I HA -0.048 4.123 4.170 0.000 0.000 0.295 118 I C 0.373 176.483 176.117 -0.012 0.000 1.098 118 I CA 0.011 61.299 61.300 -0.021 0.000 1.277 118 I CB 0.237 38.199 38.000 -0.063 0.000 1.434 118 I HN 0.748 nan 8.210 nan 0.000 0.498 119 N N 4.713 123.417 118.700 0.006 0.000 2.727 119 N HA -0.272 4.468 4.740 0.000 0.000 0.249 119 N C 0.348 175.851 175.510 -0.012 0.000 1.048 119 N CA 1.242 54.294 53.050 0.002 0.000 0.714 119 N CB -0.866 37.623 38.487 0.003 0.000 0.959 119 N HN 0.803 nan 8.380 nan 0.000 0.544 120 D N -1.902 118.490 120.400 -0.014 0.000 3.012 120 D HA -0.281 4.359 4.640 0.000 0.000 0.222 120 D C -0.413 175.837 176.300 -0.083 0.000 1.167 120 D CA 1.283 55.263 54.000 -0.033 0.000 0.854 120 D CB -1.144 39.639 40.800 -0.028 0.000 1.107 120 D HN 0.690 nan 8.370 nan 0.000 0.421 121 H N 0.400 119.342 119.070 -0.215 0.000 2.897 121 H HA 0.029 4.585 4.556 0.000 0.000 0.347 121 H C 0.971 176.070 175.328 -0.383 0.000 1.068 121 H CA 0.826 56.687 56.048 -0.312 0.000 1.426 121 H CB 0.955 30.487 29.762 -0.383 0.000 1.410 121 H HN 0.093 nan 8.280 nan 0.000 0.597 122 D N 1.390 121.554 120.400 -0.394 0.000 2.178 122 D HA -0.144 4.496 4.640 0.000 0.000 0.201 122 D C 1.045 177.292 176.300 -0.089 0.000 0.980 122 D CA 1.505 55.389 54.000 -0.192 0.000 0.842 122 D CB 0.070 40.760 40.800 -0.183 0.000 0.948 122 D HN 0.748 nan 8.370 nan 0.000 0.472 123 H N -2.660 116.407 119.070 -0.004 0.000 3.064 123 H HA 0.679 5.235 4.556 0.000 0.000 0.232 123 H C -0.924 174.211 175.328 -0.322 0.000 1.308 123 H CA -0.507 55.444 56.048 -0.161 0.000 1.010 123 H CB -0.204 29.366 29.762 -0.320 0.000 2.408 123 H HN -0.057 nan 8.280 nan 0.000 0.599 124 A N 1.319 123.621 122.820 -0.864 0.000 2.381 124 A HA 0.636 4.956 4.320 0.000 0.000 0.299 124 A C -1.717 175.397 177.584 -0.783 0.000 1.049 124 A CA -0.495 51.140 52.037 -0.670 0.000 0.715 124 A CB 1.302 19.773 19.000 -0.882 0.000 1.222 124 A HN 0.204 nan 8.150 nan 0.000 0.428 125 F N 0.599 120.570 119.950 0.035 0.000 2.629 125 F HA 0.778 5.306 4.527 0.000 0.000 0.316 125 F C 0.595 176.603 175.800 0.346 0.000 1.081 125 F CA -0.663 57.455 58.000 0.197 0.000 0.954 125 F CB 2.241 41.393 39.000 0.253 0.000 1.337 125 F HN 0.585 nan 8.300 nan 0.000 0.474 126 S N 0.748 116.795 115.700 0.580 0.000 2.542 126 S HA 0.637 5.107 4.470 0.000 0.000 0.293 126 S C -0.908 173.823 174.600 0.219 0.000 1.089 126 S CA -1.034 57.391 58.200 0.374 0.000 0.961 126 S CB 2.166 65.472 63.200 0.177 0.000 1.062 126 S HN 0.590 nan 8.310 nan 0.000 0.483 127 R N 1.819 122.181 120.500 -0.230 0.000 2.389 127 R HA 0.241 4.581 4.340 0.000 0.000 0.295 127 R C -0.614 175.519 176.300 -0.279 0.000 1.075 127 R CA -0.154 55.523 56.100 -0.706 0.000 1.005 127 R CB 0.327 30.078 30.300 -0.915 0.000 0.987 127 R HN 0.820 nan 8.270 nan 0.000 0.452 128 N N 3.101 121.684 118.700 -0.195 0.000 2.527 128 N HA 0.074 4.815 4.740 0.000 0.000 0.236 128 N C -0.313 175.185 175.510 -0.020 0.000 0.999 128 N CA -0.073 52.957 53.050 -0.033 0.000 0.935 128 N CB 0.651 39.178 38.487 0.066 0.000 1.132 128 N HN 0.404 nan 8.380 nan 0.000 0.511 129 K N 1.146 121.517 120.400 -0.048 0.000 2.417 129 K HA 0.140 4.460 4.320 0.000 0.000 0.196 129 K C 0.782 177.395 176.600 0.023 0.000 1.023 129 K CA 0.011 56.281 56.287 -0.028 0.000 1.122 129 K CB 0.385 32.841 32.500 -0.074 0.000 0.850 129 K HN 0.353 nan 8.250 nan 0.000 0.521 130 S N 1.557 117.276 115.700 0.033 0.000 2.547 130 S HA -0.099 4.371 4.470 0.000 0.000 0.235 130 S C 0.288 174.923 174.600 0.058 0.000 0.980 130 S CA 0.693 58.909 58.200 0.027 0.000 0.941 130 S CB -0.295 62.909 63.200 0.006 0.000 0.763 130 S HN 0.526 nan 8.310 nan 0.000 0.532 131 E N -1.263 119.017 120.200 0.132 0.000 2.396 131 E HA 0.506 4.856 4.350 0.000 0.000 0.280 131 E C -1.949 174.842 176.600 0.318 0.000 1.065 131 E CA -0.921 55.594 56.400 0.191 0.000 0.831 131 E CB 1.174 30.986 29.700 0.187 0.000 1.272 131 E HN -0.112 nan 8.360 nan 0.000 0.443 132 V N 1.240 121.324 119.914 0.282 0.000 2.638 132 V HA 0.506 4.626 4.120 0.000 0.000 0.306 132 V C -0.296 175.918 176.094 0.200 0.000 1.052 132 V CA -0.796 61.639 62.300 0.225 0.000 0.885 132 V CB 1.748 33.670 31.823 0.164 0.000 0.999 132 V HN 0.695 nan 8.190 nan 0.000 0.424 133 R N 2.608 123.146 120.500 0.064 0.000 2.404 133 R HA 0.716 5.056 4.340 0.000 0.000 0.291 133 R C -0.196 176.011 176.300 -0.154 0.000 1.025 133 R CA -0.069 56.032 56.100 0.002 0.000 0.991 133 R CB 1.479 31.589 30.300 -0.317 0.000 1.053 133 R HN 0.914 nan 8.270 nan 0.000 0.479 134 T N 0.161 114.655 114.554 -0.101 0.000 2.916 134 T HA 0.846 5.197 4.350 0.000 0.000 0.292 134 T C -0.966 173.624 174.700 -0.184 0.000 1.055 134 T CA -0.826 61.180 62.100 -0.157 0.000 1.009 134 T CB 2.009 70.805 68.868 -0.119 0.000 1.118 134 T HN 0.693 nan 8.240 nan 0.000 0.497 135 A N 0.994 123.707 122.820 -0.178 0.000 2.566 135 A HA 0.735 5.055 4.320 0.000 0.000 0.297 135 A C -1.417 176.078 177.584 -0.147 0.000 1.059 135 A CA -0.777 51.154 52.037 -0.176 0.000 0.691 135 A CB 1.740 20.639 19.000 -0.168 0.000 1.282 135 A HN 1.124 nan 8.150 nan 0.000 0.401 136 V N 2.037 121.860 119.914 -0.152 0.000 2.733 136 V HA 0.603 4.723 4.120 0.000 0.000 0.306 136 V C -1.121 174.918 176.094 -0.093 0.000 1.084 136 V CA -0.421 61.808 62.300 -0.117 0.000 0.905 136 V CB 1.609 33.340 31.823 -0.154 0.000 1.010 136 V HN 1.038 nan 8.190 nan 0.000 0.424 137 L N 3.665 124.888 121.223 0.000 0.000 2.341 137 L HA 0.793 5.134 4.340 0.000 0.000 0.278 137 L C -0.472 176.485 176.870 0.145 0.000 1.005 137 L CA 0.128 55.003 54.840 0.058 0.000 0.818 137 L CB 1.729 43.841 42.059 0.088 0.000 1.259 137 L HN 0.838 nan 8.230 nan 0.000 0.418 138 E N 4.640 124.897 120.200 0.095 0.000 2.234 138 E HA 0.600 4.950 4.350 0.000 0.000 0.266 138 E C -1.579 175.121 176.600 0.167 0.000 0.877 138 E CA -0.556 55.910 56.400 0.110 0.000 0.758 138 E CB 1.539 31.248 29.700 0.015 0.000 1.170 138 E HN 0.704 nan 8.360 nan 0.000 0.415 139 I N 2.778 123.494 120.570 0.242 0.000 2.465 139 I HA 0.301 4.471 4.170 0.000 0.000 0.291 139 I C -0.563 175.643 176.117 0.149 0.000 1.014 139 I CA -0.705 60.721 61.300 0.209 0.000 1.093 139 I CB 2.143 40.310 38.000 0.277 0.000 1.267 139 I HN 0.341 nan 8.210 nan 0.000 0.431 140 S N 4.555 120.316 115.700 0.101 0.000 2.524 140 S HA 0.657 5.127 4.470 0.000 0.000 0.227 140 S C 0.192 174.825 174.600 0.054 0.000 1.304 140 S CA 0.296 58.536 58.200 0.068 0.000 1.185 140 S CB 0.352 63.577 63.200 0.041 0.000 1.104 140 S HN 1.154 nan 8.310 nan 0.000 0.475 141 G N 3.843 112.676 108.800 0.055 0.000 2.543 141 G HA2 -0.337 3.623 3.960 0.000 0.000 0.286 141 G HA3 -0.337 3.623 3.960 0.000 0.000 0.286 141 G C 1.054 175.976 174.900 0.036 0.000 1.153 141 G CA 0.724 45.846 45.100 0.037 0.000 0.968 141 G HN 1.737 nan 8.290 nan 0.000 0.544 142 S N 0.866 116.583 115.700 0.028 0.000 2.558 142 S HA 0.324 4.794 4.470 0.000 0.000 0.217 142 S C 0.597 175.219 174.600 0.036 0.000 0.975 142 S CA 1.157 59.372 58.200 0.025 0.000 0.912 142 S CB 0.150 63.360 63.200 0.017 0.000 0.776 142 S HN 0.735 nan 8.310 nan 0.000 0.526 143 E N 1.522 121.751 120.200 0.047 0.000 2.283 143 E HA 0.390 4.740 4.350 0.000 0.000 0.278 143 E C -0.613 176.037 176.600 0.083 0.000 1.027 143 E CA -0.203 56.236 56.400 0.065 0.000 0.843 143 E CB 0.680 30.417 29.700 0.062 0.000 1.062 143 E HN 0.432 nan 8.360 nan 0.000 0.401 144 Q N 0.859 120.712 119.800 0.088 0.000 2.356 144 Q HA 0.685 5.025 4.340 0.000 0.000 0.270 144 Q C -1.392 174.660 176.000 0.087 0.000 1.058 144 Q CA -0.875 54.979 55.803 0.085 0.000 0.802 144 Q CB 2.440 31.213 28.738 0.057 0.000 1.303 144 Q HN 0.594 nan 8.270 nan 0.000 0.444 145 A N 2.823 125.679 122.820 0.059 0.000 2.455 145 A HA 0.778 5.098 4.320 0.000 0.000 0.300 145 A C -1.308 176.241 177.584 -0.058 0.000 1.040 145 A CA -0.508 51.511 52.037 -0.030 0.000 0.697 145 A CB 1.113 20.024 19.000 -0.149 0.000 1.265 145 A HN 0.704 nan 8.150 nan 0.000 0.407 146 I N 1.904 122.455 120.570 -0.032 0.000 2.465 146 I HA 0.501 4.671 4.170 0.000 0.000 0.291 146 I C -0.976 175.092 176.117 -0.082 0.000 1.014 146 I CA -0.984 60.314 61.300 -0.004 0.000 1.093 146 I CB 2.192 40.287 38.000 0.158 0.000 1.267 146 I HN 0.326 nan 8.210 nan 0.000 0.431 147 V N 5.425 125.202 119.914 -0.230 0.000 2.444 147 V HA 0.681 4.801 4.120 0.000 0.000 0.294 147 V C 0.109 175.952 176.094 -0.418 0.000 1.022 147 V CA -0.385 61.674 62.300 -0.402 0.000 0.850 147 V CB 1.622 33.113 31.823 -0.554 0.000 0.992 147 V HN 0.846 nan 8.190 nan 0.000 0.426 148 A N 3.710 126.103 122.820 -0.710 0.000 2.299 148 A HA 1.052 5.372 4.320 0.000 0.000 0.332 148 A C 0.253 177.040 177.584 -1.329 0.000 1.131 148 A CA 0.067 51.653 52.037 -0.752 0.000 0.844 148 A CB 1.793 20.554 19.000 -0.398 0.000 1.251 148 A HN 1.292 nan 8.150 nan 0.000 0.486 149 G N -1.177 107.095 108.800 -0.881 0.000 2.548 149 G HA2 0.544 4.504 3.960 0.000 0.000 0.301 149 G HA3 0.544 4.504 3.960 0.000 0.000 0.301 149 G C -1.732 173.157 174.900 -0.018 0.000 1.349 149 G CA -0.203 44.471 45.100 -0.710 0.000 0.792 149 G HN 1.157 nan 8.290 nan 0.000 0.481 150 I N -0.016 120.655 120.570 0.169 0.000 2.802 150 I HA 0.693 4.864 4.170 0.000 0.000 0.298 150 I C -1.047 175.165 176.117 0.158 0.000 1.176 150 I CA -0.820 60.652 61.300 0.286 0.000 1.025 150 I CB 2.252 40.456 38.000 0.341 0.000 1.243 150 I HN 0.906 nan 8.210 nan 0.000 0.424 151 E N 4.093 124.375 120.200 0.137 0.000 2.445 151 E HA 0.533 4.883 4.350 0.000 0.000 0.279 151 E C 0.124 176.766 176.600 0.070 0.000 1.018 151 E CA -0.554 55.892 56.400 0.076 0.000 0.816 151 E CB 1.613 31.345 29.700 0.054 0.000 1.356 151 E HN 0.910 nan 8.360 nan 0.000 0.462 152 G N 0.181 108.997 108.800 0.026 0.000 2.166 152 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 152 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 152 G C -0.237 174.663 174.900 -0.000 0.000 0.986 152 G CA 0.597 45.705 45.100 0.013 0.000 0.683 152 G HN 0.399 nan 8.290 nan 0.000 0.527 153 L N 2.559 123.773 121.223 -0.014 0.000 2.288 153 L HA 0.622 4.962 4.340 0.000 0.000 0.283 153 L C 0.496 177.300 176.870 -0.111 0.000 1.072 153 L CA -0.320 54.493 54.840 -0.044 0.000 0.862 153 L CB 0.546 42.583 42.059 -0.036 0.000 1.245 153 L HN 0.073 nan 8.230 nan 0.000 0.432 154 T N 5.010 119.499 114.554 -0.108 0.000 2.780 154 T HA 0.564 4.914 4.350 0.000 0.000 0.294 154 T C -0.148 174.441 174.700 -0.185 0.000 0.949 154 T CA -0.242 61.770 62.100 -0.147 0.000 1.074 154 T CB 0.874 69.681 68.868 -0.103 0.000 0.910 154 T HN 0.493 nan 8.240 nan 0.000 0.501 155 V N 2.351 122.087 119.914 -0.296 0.000 3.001 155 V HA 0.906 5.026 4.120 0.000 0.000 0.314 155 V C -0.856 175.100 176.094 -0.230 0.000 1.099 155 V CA -1.204 60.889 62.300 -0.346 0.000 0.989 155 V CB 1.996 33.349 31.823 -0.783 0.000 1.040 155 V HN 0.833 nan 8.190 nan 0.000 0.434 156 L N 1.553 122.779 121.223 0.006 0.000 2.505 156 L HA 0.675 5.015 4.340 0.000 0.000 0.259 156 L C -1.111 175.842 176.870 0.138 0.000 0.952 156 L CA -0.504 54.370 54.840 0.056 0.000 0.840 156 L CB 2.230 44.209 42.059 -0.132 0.000 1.358 156 L HN 0.800 nan 8.230 nan 0.000 0.409 157 K N 2.239 122.669 120.400 0.050 0.000 2.323 157 K HA 0.329 4.649 4.320 0.000 0.000 0.259 157 K C 0.386 176.904 176.600 -0.136 0.000 0.947 157 K CA -0.247 55.994 56.287 -0.075 0.000 0.819 157 K CB 2.025 34.388 32.500 -0.229 0.000 1.109 157 K HN 0.750 nan 8.250 nan 0.000 0.429 158 S N 0.291 115.923 115.700 -0.114 0.000 2.562 158 S HA -0.007 4.463 4.470 0.000 0.000 0.221 158 S C 0.882 175.440 174.600 -0.070 0.000 0.975 158 S CA 0.237 58.358 58.200 -0.131 0.000 0.918 158 S CB 0.177 63.333 63.200 -0.074 0.000 0.772 158 S HN 0.663 nan 8.310 nan 0.000 0.531 159 T N -1.119 113.401 114.554 -0.058 0.000 2.658 159 T HA 0.501 4.852 4.350 0.000 0.000 0.305 159 T C 0.008 174.686 174.700 -0.038 0.000 1.551 159 T CA 0.318 62.408 62.100 -0.016 0.000 0.985 159 T CB 0.801 69.688 68.868 0.032 0.000 1.731 159 T HN 1.076 nan 8.240 nan 0.000 0.486 160 G N 0.900 109.709 108.800 0.016 0.000 2.149 160 G HA2 -0.028 3.932 3.960 0.000 0.000 0.235 160 G HA3 -0.028 3.932 3.960 0.000 0.000 0.235 160 G C -0.000 174.753 174.900 -0.245 0.000 1.018 160 G CA 0.784 45.896 45.100 0.019 0.000 0.728 160 G HN 1.208 nan 8.290 nan 0.000 0.508 161 S N -0.715 114.863 115.700 -0.204 0.000 2.548 161 S HA 0.724 5.194 4.470 0.000 0.000 0.276 161 S C -0.556 173.977 174.600 -0.112 0.000 1.129 161 S CA -0.252 57.812 58.200 -0.226 0.000 0.931 161 S CB 1.685 64.793 63.200 -0.154 0.000 1.068 161 S HN 0.424 nan 8.310 nan 0.000 0.480 162 E N 1.826 121.963 120.200 -0.104 0.000 2.416 162 E HA 0.600 4.951 4.350 0.000 0.000 0.273 162 E C -1.899 174.753 176.600 0.087 0.000 0.935 162 E CA -0.801 55.618 56.400 0.033 0.000 0.784 162 E CB 2.201 31.939 29.700 0.062 0.000 1.301 162 E HN 0.437 nan 8.360 nan 0.000 0.454 163 F N 2.368 122.276 119.950 -0.071 0.000 3.152 163 F HA 0.281 4.808 4.527 0.000 0.000 0.367 163 F C -1.639 174.255 175.800 0.157 0.000 1.272 163 F CA -0.160 57.802 58.000 -0.062 0.000 1.172 163 F CB 0.717 39.706 39.000 -0.017 0.000 1.552 163 F HN 0.647 nan 8.300 nan 0.000 0.616 164 H N 1.725 120.677 119.070 -0.197 0.000 2.948 164 H HA 0.715 5.271 4.556 0.000 0.000 0.315 164 H C 0.459 175.637 175.328 -0.249 0.000 1.360 164 H CA -1.395 54.560 56.048 -0.155 0.000 1.125 164 H CB 1.352 31.068 29.762 -0.076 0.000 1.844 164 H HN 0.803 nan 8.280 nan 0.000 0.529 165 G N -0.616 108.101 108.800 -0.138 0.000 2.159 165 G HA2 -0.257 3.703 3.960 0.000 0.000 0.256 165 G HA3 -0.257 3.703 3.960 0.000 0.000 0.256 165 G C -0.015 174.774 174.900 -0.184 0.000 0.977 165 G CA 0.247 45.270 45.100 -0.129 0.000 0.652 165 G HN 0.870 nan 8.290 nan 0.000 0.531 166 F N 1.068 120.876 119.950 -0.237 0.000 2.382 166 F HA 0.740 5.267 4.527 0.000 0.000 0.331 166 F C -0.801 174.962 175.800 -0.062 0.000 1.121 166 F CA -3.094 54.805 58.000 -0.167 0.000 1.183 166 F CB -0.388 38.481 39.000 -0.217 0.000 1.207 166 F HN 0.037 nan 8.300 nan 0.000 0.555 167 P HA 0.176 nan 4.420 nan 0.000 0.269 167 P C -1.234 176.136 177.300 0.117 0.000 1.215 167 P CA -0.351 62.789 63.100 0.067 0.000 0.780 167 P CB 0.713 32.468 31.700 0.091 0.000 0.898 168 R N 1.783 122.304 120.500 0.035 0.000 2.435 168 R HA 0.310 4.650 4.340 0.000 0.000 0.308 168 R C 0.007 176.331 176.300 0.039 0.000 0.975 168 R CA -0.659 55.475 56.100 0.057 0.000 0.867 168 R CB 1.314 31.602 30.300 -0.020 0.000 1.171 168 R HN 0.575 nan 8.270 nan 0.000 0.470 169 D N 1.356 121.793 120.400 0.061 0.000 2.616 169 D HA 0.083 4.723 4.640 0.000 0.000 0.260 169 D C 0.678 176.935 176.300 -0.071 0.000 1.158 169 D CA -0.864 53.137 54.000 0.003 0.000 1.085 169 D CB 0.864 41.688 40.800 0.039 0.000 1.222 169 D HN 0.215 nan 8.370 nan 0.000 0.626 170 K N -1.126 119.139 120.400 -0.225 0.000 2.173 170 K HA -0.210 4.110 4.320 0.000 0.000 0.207 170 K C 0.598 176.924 176.600 -0.458 0.000 1.046 170 K CA 1.427 57.458 56.287 -0.427 0.000 0.929 170 K CB -0.244 31.822 32.500 -0.723 0.000 0.720 170 K HN 0.428 nan 8.250 nan 0.000 0.453 171 Y N 0.112 120.438 120.300 0.044 0.000 2.571 171 Y HA 0.196 4.746 4.550 0.000 0.000 0.275 171 Y C -0.086 175.853 175.900 0.064 0.000 1.179 171 Y CA -0.230 57.898 58.100 0.046 0.000 1.242 171 Y CB 0.495 38.978 38.460 0.038 0.000 1.126 171 Y HN -0.201 nan 8.280 nan 0.000 0.524 172 T N 0.370 115.019 114.554 0.158 0.000 2.744 172 T HA 0.281 4.631 4.350 0.000 0.000 0.291 172 T C 1.094 175.885 174.700 0.153 0.000 0.957 172 T CA 0.005 62.215 62.100 0.183 0.000 1.002 172 T CB 1.165 70.162 68.868 0.215 0.000 0.919 172 T HN 0.425 nan 8.240 nan 0.000 0.468 173 T N 0.323 114.974 114.554 0.161 0.000 2.986 173 T HA 0.217 4.567 4.350 0.000 0.000 0.264 173 T C 0.460 175.257 174.700 0.161 0.000 0.964 173 T CA -0.469 61.709 62.100 0.130 0.000 0.895 173 T CB -0.106 68.819 68.868 0.095 0.000 1.163 173 T HN 0.318 nan 8.240 nan 0.000 0.517 174 L N 3.499 124.850 121.223 0.213 0.000 2.499 174 L HA 0.342 4.682 4.340 0.000 0.000 0.273 174 L C -0.147 176.938 176.870 0.359 0.000 1.195 174 L CA 0.287 55.275 54.840 0.247 0.000 0.882 174 L CB 0.303 42.471 42.059 0.183 0.000 1.133 174 L HN 0.157 nan 8.230 nan 0.000 0.483 175 Q N 4.316 124.282 119.800 0.278 0.000 2.261 175 Q HA 0.252 4.592 4.340 0.000 0.000 0.252 175 Q C -0.410 175.789 176.000 0.333 0.000 0.915 175 Q CA -0.222 55.730 55.803 0.248 0.000 0.915 175 Q CB 1.068 29.901 28.738 0.159 0.000 1.204 175 Q HN 0.645 nan 8.270 nan 0.000 0.421 176 E N 0.713 121.072 120.200 0.265 0.000 2.404 176 E HA 0.197 4.547 4.350 0.000 0.000 0.261 176 E C -0.207 176.542 176.600 0.249 0.000 1.074 176 E CA 0.265 56.840 56.400 0.291 0.000 0.917 176 E CB 0.768 30.523 29.700 0.091 0.000 0.965 176 E HN 0.385 nan 8.360 nan 0.000 0.433 177 T N -0.625 114.107 114.554 0.297 0.000 2.868 177 T HA 0.278 4.628 4.350 0.000 0.000 0.306 177 T C 0.037 174.906 174.700 0.282 0.000 1.224 177 T CA -0.424 61.821 62.100 0.241 0.000 1.012 177 T CB 1.524 70.526 68.868 0.224 0.000 1.221 177 T HN 0.547 nan 8.240 nan 0.000 0.499 178 T N -0.717 113.966 114.554 0.214 0.000 3.043 178 T HA 0.374 4.724 4.350 0.000 0.000 0.272 178 T C -0.284 174.517 174.700 0.169 0.000 0.990 178 T CA -0.226 62.008 62.100 0.223 0.000 0.897 178 T CB 0.133 69.100 68.868 0.165 0.000 1.111 178 T HN 0.478 nan 8.240 nan 0.000 0.529 179 D N 1.414 121.902 120.400 0.148 0.000 2.354 179 D HA 0.287 4.928 4.640 0.000 0.000 0.230 179 D C -0.569 175.810 176.300 0.131 0.000 1.361 179 D CA -0.417 53.657 54.000 0.124 0.000 0.992 179 D CB 1.438 42.311 40.800 0.122 0.000 1.409 179 D HN 0.630 nan 8.370 nan 0.000 0.573 180 R N 2.124 122.680 120.500 0.093 0.000 2.831 180 R HA 0.664 5.004 4.340 0.000 0.000 0.266 180 R C -0.694 175.599 176.300 -0.012 0.000 1.051 180 R CA -0.938 55.219 56.100 0.094 0.000 0.943 180 R CB 1.015 31.370 30.300 0.091 0.000 1.228 180 R HN 0.129 nan 8.270 nan 0.000 0.467 181 I N 1.497 122.011 120.570 -0.094 0.000 2.428 181 I HA 0.199 4.369 4.170 0.000 0.000 0.289 181 I C -0.681 175.317 176.117 -0.197 0.000 1.019 181 I CA -0.957 60.188 61.300 -0.258 0.000 1.351 181 I CB 1.545 39.207 38.000 -0.564 0.000 1.412 181 I HN 0.406 nan 8.210 nan 0.000 0.513 182 L N 7.423 128.540 121.223 -0.176 0.000 2.342 182 L HA 0.698 5.038 4.340 0.000 0.000 0.276 182 L C -0.536 176.322 176.870 -0.021 0.000 0.997 182 L CA -0.094 54.691 54.840 -0.092 0.000 0.838 182 L CB 1.039 43.048 42.059 -0.084 0.000 1.224 182 L HN 0.625 nan 8.230 nan 0.000 0.416 183 A N 3.153 125.913 122.820 -0.099 0.000 2.371 183 A HA 0.886 5.206 4.320 0.000 0.000 0.311 183 A C -0.505 177.011 177.584 -0.113 0.000 1.068 183 A CA -0.311 51.651 52.037 -0.125 0.000 0.744 183 A CB 1.778 20.593 19.000 -0.308 0.000 1.239 183 A HN 0.637 nan 8.150 nan 0.000 0.435 184 T N 0.113 114.563 114.554 -0.174 0.000 2.762 184 T HA 0.514 4.864 4.350 0.000 0.000 0.301 184 T C -2.093 172.468 174.700 -0.232 0.000 1.299 184 T CA -0.552 61.433 62.100 -0.192 0.000 1.005 184 T CB 1.499 70.270 68.868 -0.161 0.000 1.377 184 T HN 0.542 nan 8.240 nan 0.000 0.504 185 D N 2.035 122.318 120.400 -0.195 0.000 2.381 185 D HA 0.396 5.036 4.640 0.000 0.000 0.235 185 D C -0.239 175.973 176.300 -0.147 0.000 1.068 185 D CA -0.143 53.757 54.000 -0.168 0.000 0.832 185 D CB 1.770 42.482 40.800 -0.146 0.000 1.101 185 D HN 0.314 nan 8.370 nan 0.000 0.515 186 V N 2.191 122.011 119.914 -0.156 0.000 2.421 186 V HA 0.115 4.235 4.120 0.000 0.000 0.271 186 V C 0.686 176.759 176.094 -0.034 0.000 1.031 186 V CA 0.343 62.576 62.300 -0.111 0.000 1.032 186 V CB 0.729 32.474 31.823 -0.130 0.000 1.009 186 V HN 0.435 nan 8.190 nan 0.000 0.477 187 S N 4.506 120.199 115.700 -0.011 0.000 2.707 187 S HA 0.810 5.280 4.470 0.000 0.000 0.312 187 S C -0.348 174.287 174.600 0.059 0.000 1.116 187 S CA -0.049 58.167 58.200 0.026 0.000 1.078 187 S CB 0.916 64.121 63.200 0.008 0.000 0.997 187 S HN 1.060 nan 8.310 nan 0.000 0.477 188 A N 4.809 127.701 122.820 0.120 0.000 2.475 188 A HA 0.908 5.228 4.320 0.000 0.000 0.301 188 A C -0.777 176.939 177.584 0.220 0.000 1.059 188 A CA -0.855 51.298 52.037 0.193 0.000 0.710 188 A CB 1.477 20.634 19.000 0.262 0.000 1.288 188 A HN 0.765 nan 8.150 nan 0.000 0.408 189 R N 0.368 121.007 120.500 0.232 0.000 2.564 189 R HA 0.524 4.864 4.340 0.000 0.000 0.284 189 R C -1.859 174.644 176.300 0.339 0.000 1.031 189 R CA -0.309 55.859 56.100 0.112 0.000 0.904 189 R CB 1.848 32.255 30.300 0.178 0.000 1.199 189 R HN 0.843 nan 8.270 nan 0.000 0.443 190 W N 1.499 122.854 121.300 0.091 0.000 2.819 190 W HA 0.601 5.261 4.660 0.000 0.000 0.337 190 W C -0.817 175.620 176.519 -0.137 0.000 1.077 190 W CA -1.281 56.074 57.345 0.017 0.000 1.226 190 W CB 0.885 30.270 29.460 -0.126 0.000 1.419 190 W HN 0.265 nan 8.180 nan 0.000 0.502 191 R N 2.846 123.431 120.500 0.143 0.000 2.294 191 R HA 0.361 4.701 4.340 0.000 0.000 0.319 191 R C -1.175 175.120 176.300 -0.010 0.000 0.984 191 R CA -0.665 55.398 56.100 -0.062 0.000 0.861 191 R CB 0.597 30.905 30.300 0.012 0.000 1.104 191 R HN 0.659 nan 8.270 nan 0.000 0.451 192 Y N 2.392 122.768 120.300 0.127 0.000 2.304 192 Y HA 0.073 4.623 4.550 0.000 0.000 0.327 192 Y C 1.356 177.310 175.900 0.089 0.000 1.209 192 Y CA -0.324 57.869 58.100 0.156 0.000 1.299 192 Y CB 1.100 39.680 38.460 0.201 0.000 1.249 192 Y HN 0.647 nan 8.280 nan 0.000 0.519 193 N N -0.623 118.241 118.700 0.273 0.000 2.230 193 N HA 0.057 4.797 4.740 0.000 0.000 0.202 193 N C -0.093 175.500 175.510 0.138 0.000 1.119 193 N CA 0.138 53.289 53.050 0.169 0.000 0.851 193 N CB 0.812 39.385 38.487 0.144 0.000 0.990 193 N HN 0.530 nan 8.380 nan 0.000 0.497 194 T N -0.609 114.034 114.554 0.148 0.000 2.840 194 T HA 0.194 4.544 4.350 0.000 0.000 0.317 194 T C 0.473 175.216 174.700 0.072 0.000 1.401 194 T CA -0.615 61.535 62.100 0.084 0.000 1.028 194 T CB 1.720 70.612 68.868 0.040 0.000 1.317 194 T HN -0.051 nan 8.240 nan 0.000 0.495 195 V N 0.190 120.141 119.914 0.062 0.000 3.506 195 V HA 0.468 4.588 4.120 0.000 0.000 0.263 195 V C 0.741 176.825 176.094 -0.017 0.000 1.203 195 V CA 0.610 62.976 62.300 0.110 0.000 1.133 195 V CB -0.520 31.374 31.823 0.119 0.000 0.802 195 V HN 0.835 nan 8.190 nan 0.000 0.459 196 E N 1.631 121.785 120.200 -0.076 0.000 1.842 196 E HA 0.411 4.762 4.350 0.000 0.000 0.278 196 E C -0.869 175.566 176.600 -0.276 0.000 1.171 196 E CA -0.124 56.196 56.400 -0.133 0.000 1.127 196 E CB 0.651 30.310 29.700 -0.068 0.000 1.100 196 E HN 0.508 nan 8.360 nan 0.000 0.456 197 V N 1.323 120.891 119.914 -0.577 0.000 2.876 197 V HA 0.107 4.227 4.120 0.000 0.000 0.312 197 V C -0.119 175.452 176.094 -0.872 0.000 1.085 197 V CA -1.030 60.776 62.300 -0.822 0.000 0.945 197 V CB 2.323 33.325 31.823 -1.369 0.000 1.017 197 V HN 0.371 nan 8.190 nan 0.000 0.428 198 D N 2.312 122.427 120.400 -0.476 0.000 2.522 198 D HA 0.213 4.854 4.640 0.000 0.000 0.218 198 D C 0.862 177.050 176.300 -0.187 0.000 1.149 198 D CA -0.200 53.657 54.000 -0.239 0.000 0.981 198 D CB 0.216 40.968 40.800 -0.080 0.000 1.041 198 D HN 0.347 nan 8.370 nan 0.000 0.518 199 F N 1.140 121.087 119.950 -0.005 0.000 2.087 199 F HA -0.235 4.292 4.527 0.000 0.000 0.299 199 F C 2.092 177.997 175.800 0.176 0.000 1.100 199 F CA 1.189 59.222 58.000 0.055 0.000 1.226 199 F CB -0.280 38.739 39.000 0.032 0.000 0.983 199 F HN 0.287 nan 8.300 nan 0.000 0.479 200 D N -0.224 120.363 120.400 0.312 0.000 2.144 200 D HA -0.085 4.555 4.640 0.000 0.000 0.200 200 D C 2.353 178.815 176.300 0.270 0.000 0.978 200 D CA 1.378 55.548 54.000 0.284 0.000 0.833 200 D CB -0.636 40.288 40.800 0.206 0.000 0.961 200 D HN 0.251 nan 8.370 nan 0.000 0.470 201 A N 0.556 123.485 122.820 0.183 0.000 1.898 201 A HA -0.109 4.211 4.320 0.000 0.000 0.216 201 A C 2.484 180.162 177.584 0.157 0.000 1.181 201 A CA 1.070 53.195 52.037 0.146 0.000 0.620 201 A CB -0.612 18.443 19.000 0.092 0.000 0.819 201 A HN 0.143 nan 8.150 nan 0.000 0.442 202 V N -1.435 118.574 119.914 0.158 0.000 2.453 202 V HA -0.246 3.874 4.120 0.000 0.000 0.247 202 V C 2.324 178.476 176.094 0.096 0.000 1.048 202 V CA 1.899 64.238 62.300 0.064 0.000 1.049 202 V CB -1.058 30.828 31.823 0.105 0.000 0.672 202 V HN 0.718 nan 8.190 nan 0.000 0.457 203 Y N 1.678 122.124 120.300 0.243 0.000 2.128 203 Y HA -0.250 4.300 4.550 0.000 0.000 0.284 203 Y C 2.405 178.394 175.900 0.150 0.000 1.154 203 Y CA 1.807 60.104 58.100 0.330 0.000 1.149 203 Y CB -0.492 38.213 38.460 0.407 0.000 0.976 203 Y HN 0.145 nan 8.280 nan 0.000 0.505 204 A N -0.900 122.042 122.820 0.203 0.000 1.933 204 A HA -0.204 4.116 4.320 0.000 0.000 0.218 204 A C 2.485 180.032 177.584 -0.061 0.000 1.175 204 A CA 1.956 54.025 52.037 0.052 0.000 0.628 204 A CB -1.391 17.687 19.000 0.130 0.000 0.814 204 A HN 0.540 nan 8.150 nan 0.000 0.444 205 S N -0.697 114.991 115.700 -0.021 0.000 2.355 205 S HA -0.115 4.355 4.470 0.000 0.000 0.222 205 S C 1.914 176.446 174.600 -0.112 0.000 1.031 205 S CA 1.589 59.788 58.200 -0.002 0.000 0.993 205 S CB -0.500 62.809 63.200 0.181 0.000 0.859 205 S HN 0.278 nan 8.310 nan 0.000 0.453 206 V N 2.581 122.302 119.914 -0.321 0.000 2.343 206 V HA -0.141 3.979 4.120 0.000 0.000 0.247 206 V C 2.730 178.581 176.094 -0.405 0.000 1.051 206 V CA 2.226 64.215 62.300 -0.519 0.000 1.036 206 V CB -0.832 30.318 31.823 -1.122 0.000 0.654 206 V HN 0.523 nan 8.190 nan 0.000 0.451 207 R N 0.344 120.602 120.500 -0.404 0.000 2.083 207 R HA -0.159 4.181 4.340 0.000 0.000 0.237 207 R C 2.321 178.513 176.300 -0.180 0.000 1.137 207 R CA 2.023 57.937 56.100 -0.311 0.000 0.951 207 R CB -0.823 29.246 30.300 -0.385 0.000 0.851 207 R HN 0.516 nan 8.270 nan 0.000 0.434 208 G N 0.794 109.509 108.800 -0.142 0.000 2.432 208 G HA2 -0.192 3.768 3.960 0.000 0.000 0.219 208 G HA3 -0.192 3.768 3.960 0.000 0.000 0.219 208 G C 1.464 176.324 174.900 -0.067 0.000 1.135 208 G CA 0.583 45.635 45.100 -0.081 0.000 0.767 208 G HN 0.260 nan 8.290 nan 0.000 0.550 209 L N -0.289 120.882 121.223 -0.088 0.000 2.109 209 L HA 0.116 4.457 4.340 0.000 0.000 0.207 209 L C 2.799 179.629 176.870 -0.066 0.000 1.086 209 L CA 0.297 55.094 54.840 -0.071 0.000 0.760 209 L CB -0.283 41.729 42.059 -0.078 0.000 0.910 209 L HN 0.169 nan 8.230 nan 0.000 0.437 210 L N -1.042 120.124 121.223 -0.094 0.000 2.056 210 L HA -0.204 4.136 4.340 0.000 0.000 0.207 210 L C 2.468 179.342 176.870 0.007 0.000 1.078 210 L CA 0.643 55.449 54.840 -0.057 0.000 0.749 210 L CB -0.407 41.599 42.059 -0.089 0.000 0.901 210 L HN 0.208 nan 8.230 nan 0.000 0.433 211 L N 0.209 121.424 121.223 -0.013 0.000 2.056 211 L HA -0.203 4.137 4.340 0.000 0.000 0.207 211 L C 2.559 179.481 176.870 0.087 0.000 1.078 211 L CA 1.682 56.544 54.840 0.036 0.000 0.749 211 L CB -0.952 41.102 42.059 -0.009 0.000 0.901 211 L HN 0.229 nan 8.230 nan 0.000 0.433 212 K N -0.591 119.828 120.400 0.032 0.000 2.026 212 K HA -0.165 4.156 4.320 0.000 0.000 0.208 212 K C 2.006 178.624 176.600 0.029 0.000 1.048 212 K CA 1.448 57.749 56.287 0.023 0.000 0.929 212 K CB -0.044 32.454 32.500 -0.003 0.000 0.713 212 K HN 0.256 nan 8.250 nan 0.000 0.439 213 A N 0.666 123.504 122.820 0.029 0.000 1.930 213 A HA -0.146 4.174 4.320 0.000 0.000 0.217 213 A C 1.969 179.580 177.584 0.045 0.000 1.175 213 A CA 1.227 53.278 52.037 0.023 0.000 0.627 213 A CB -0.746 18.259 19.000 0.009 0.000 0.815 213 A HN 0.545 nan 8.150 nan 0.000 0.443 214 F N 0.972 120.898 119.950 -0.040 0.000 2.134 214 F HA -0.022 4.505 4.527 0.000 0.000 0.299 214 F C 2.390 178.167 175.800 -0.037 0.000 1.097 214 F CA 1.322 59.297 58.000 -0.041 0.000 1.264 214 F CB -0.336 38.634 39.000 -0.050 0.000 1.001 214 F HN 0.225 nan 8.300 nan 0.000 0.479 215 A N -0.103 122.687 122.820 -0.050 0.000 1.930 215 A HA -0.066 4.254 4.320 0.000 0.000 0.215 215 A C 2.021 179.527 177.584 -0.130 0.000 1.176 215 A CA 1.465 53.425 52.037 -0.129 0.000 0.632 215 A CB -0.604 18.419 19.000 0.038 0.000 0.819 215 A HN 0.557 nan 8.150 nan 0.000 0.445 216 E N -0.405 119.752 120.200 -0.072 0.000 2.447 216 E HA 0.031 4.381 4.350 0.000 0.000 0.195 216 E C -0.263 176.314 176.600 -0.037 0.000 1.028 216 E CA 0.123 56.497 56.400 -0.044 0.000 0.876 216 E CB 0.087 29.776 29.700 -0.019 0.000 0.885 216 E HN 0.346 nan 8.360 nan 0.000 0.500 217 T N 1.357 115.871 114.554 -0.066 0.000 2.761 217 T HA 0.035 4.386 4.350 0.000 0.000 0.296 217 T C -0.377 174.299 174.700 -0.041 0.000 0.934 217 T CA -0.163 61.916 62.100 -0.034 0.000 1.091 217 T CB 0.278 69.123 68.868 -0.039 0.000 0.896 217 T HN 0.106 nan 8.240 nan 0.000 0.515 218 H N 2.927 121.961 119.070 -0.060 0.000 3.160 218 H HA 0.266 4.822 4.556 0.000 0.000 0.257 218 H C 0.475 175.777 175.328 -0.043 0.000 1.140 218 H CA 0.080 56.097 56.048 -0.053 0.000 1.492 218 H CB 0.015 29.764 29.762 -0.021 0.000 1.529 218 H HN 0.482 nan 8.280 nan 0.000 0.490 219 S N 4.802 120.286 115.700 -0.360 0.000 2.510 219 S HA 0.103 4.573 4.470 0.000 0.000 0.279 219 S C 1.157 175.606 174.600 -0.251 0.000 1.284 219 S CA -0.597 57.453 58.200 -0.250 0.000 1.059 219 S CB 0.107 63.175 63.200 -0.220 0.000 0.901 219 S HN 0.791 nan 8.310 nan 0.000 0.491 220 L N 3.728 124.885 121.223 -0.110 0.000 2.616 220 L HA 0.488 4.828 4.340 0.000 0.000 0.229 220 L C 0.600 177.478 176.870 0.013 0.000 1.110 220 L CA -0.026 54.764 54.840 -0.084 0.000 0.884 220 L CB 0.054 42.085 42.059 -0.046 0.000 1.115 220 L HN 0.739 nan 8.230 nan 0.000 0.481 221 A N -0.717 122.126 122.820 0.039 0.000 2.586 221 A HA 0.251 4.571 4.320 0.000 0.000 0.296 221 A C 0.050 177.648 177.584 0.022 0.000 1.040 221 A CA -0.613 51.489 52.037 0.109 0.000 0.701 221 A CB 0.517 19.627 19.000 0.183 0.000 1.277 221 A HN -0.045 nan 8.150 nan 0.000 0.413 222 L N 0.398 121.608 121.223 -0.021 0.000 2.079 222 L HA -0.246 4.094 4.340 0.000 0.000 0.210 222 L C 2.495 179.382 176.870 0.028 0.000 1.081 222 L CA 2.260 57.095 54.840 -0.008 0.000 0.752 222 L CB -0.172 41.864 42.059 -0.040 0.000 0.896 222 L HN 1.053 nan 8.230 nan 0.000 0.433 223 Q N -0.653 119.165 119.800 0.031 0.000 2.112 223 Q HA -0.312 4.028 4.340 0.000 0.000 0.206 223 Q C 2.107 178.155 176.000 0.081 0.000 0.987 223 Q CA 2.060 57.893 55.803 0.051 0.000 0.858 223 Q CB -0.265 28.499 28.738 0.044 0.000 0.905 223 Q HN 0.496 nan 8.270 nan 0.000 0.420 224 Q N -0.542 119.298 119.800 0.067 0.000 2.079 224 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 224 Q C 1.662 177.734 176.000 0.120 0.000 0.974 224 Q CA 1.652 57.508 55.803 0.088 0.000 0.840 224 Q CB 0.078 28.845 28.738 0.048 0.000 0.898 224 Q HN 0.406 nan 8.270 nan 0.000 0.430 225 T N 1.159 115.754 114.554 0.069 0.000 2.746 225 T HA -0.168 4.182 4.350 0.000 0.000 0.267 225 T C 1.685 176.443 174.700 0.096 0.000 1.039 225 T CA 1.469 63.605 62.100 0.060 0.000 1.142 225 T CB -0.176 68.712 68.868 0.034 0.000 0.866 225 T HN 0.354 nan 8.240 nan 0.000 0.444 226 M N -0.103 119.559 119.600 0.103 0.000 2.132 226 M HA -0.113 4.367 4.480 0.000 0.000 0.263 226 M C 2.144 178.500 176.300 0.094 0.000 1.065 226 M CA 1.580 56.934 55.300 0.089 0.000 1.122 226 M CB -0.232 32.413 32.600 0.074 0.000 1.365 226 M HN 0.316 nan 8.290 nan 0.000 0.411 227 Y N 1.359 121.666 120.300 0.012 0.000 2.181 227 Y HA -0.232 4.318 4.550 0.000 0.000 0.288 227 Y C 2.121 178.025 175.900 0.007 0.000 1.146 227 Y CA 1.922 60.027 58.100 0.007 0.000 1.164 227 Y CB -0.183 38.282 38.460 0.008 0.000 0.982 227 Y HN 0.282 nan 8.280 nan 0.000 0.515 228 E N 0.015 120.234 120.200 0.033 0.000 2.106 228 E HA -0.204 4.146 4.350 0.000 0.000 0.192 228 E C 2.231 178.774 176.600 -0.094 0.000 0.984 228 E CA 1.557 57.925 56.400 -0.053 0.000 0.806 228 E CB -0.439 29.285 29.700 0.040 0.000 0.750 228 E HN 0.617 nan 8.360 nan 0.000 0.458 229 M N -0.073 119.501 119.600 -0.044 0.000 2.086 229 M HA -0.087 4.393 4.480 0.000 0.000 0.261 229 M C 2.367 178.609 176.300 -0.097 0.000 1.067 229 M CA 1.883 57.157 55.300 -0.042 0.000 1.116 229 M CB -0.553 32.051 32.600 0.007 0.000 1.348 229 M HN 0.144 nan 8.290 nan 0.000 0.407 230 G N -0.307 108.420 108.800 -0.122 0.000 2.402 230 G HA2 -0.214 3.747 3.960 0.000 0.000 0.216 230 G HA3 -0.214 3.747 3.960 0.000 0.000 0.216 230 G C 1.575 176.356 174.900 -0.199 0.000 1.162 230 G CA 0.718 45.733 45.100 -0.142 0.000 0.777 230 G HN 0.368 nan 8.290 nan 0.000 0.539 231 R N 0.551 120.852 120.500 -0.330 0.000 2.091 231 R HA -0.070 4.270 4.340 0.000 0.000 0.238 231 R C 2.855 179.052 176.300 -0.173 0.000 1.136 231 R CA 1.580 57.485 56.100 -0.324 0.000 0.959 231 R CB -0.407 29.611 30.300 -0.470 0.000 0.856 231 R HN 0.294 nan 8.270 nan 0.000 0.437 232 A N 0.154 122.888 122.820 -0.142 0.000 1.908 232 A HA -0.132 4.189 4.320 0.000 0.000 0.218 232 A C 2.275 179.812 177.584 -0.079 0.000 1.181 232 A CA 1.758 53.738 52.037 -0.095 0.000 0.627 232 A CB -0.578 18.375 19.000 -0.078 0.000 0.818 232 A HN 0.241 nan 8.150 nan 0.000 0.445 233 V N 0.560 120.418 119.914 -0.093 0.000 2.307 233 V HA -0.233 3.887 4.120 0.000 0.000 0.245 233 V C 2.458 178.542 176.094 -0.017 0.000 1.045 233 V CA 1.747 64.003 62.300 -0.073 0.000 1.024 233 V CB -0.657 31.053 31.823 -0.189 0.000 0.651 233 V HN 0.513 nan 8.190 nan 0.000 0.449 234 I N 0.242 120.785 120.570 -0.046 0.000 2.163 234 I HA -0.230 3.940 4.170 0.000 0.000 0.243 234 I C 2.511 178.622 176.117 -0.010 0.000 1.085 234 I CA 1.714 63.006 61.300 -0.013 0.000 1.347 234 I CB -1.298 36.685 38.000 -0.028 0.000 1.044 234 I HN 0.473 nan 8.210 nan 0.000 0.408 235 E N 0.018 120.194 120.200 -0.040 0.000 2.204 235 E HA -0.146 4.204 4.350 0.000 0.000 0.194 235 E C 1.963 178.522 176.600 -0.068 0.000 0.989 235 E CA 1.516 57.889 56.400 -0.045 0.000 0.824 235 E CB -0.012 29.656 29.700 -0.053 0.000 0.756 235 E HN 0.478 nan 8.360 nan 0.000 0.477 236 T N -0.764 113.733 114.554 -0.095 0.000 3.009 236 T HA -0.001 4.350 4.350 0.000 0.000 0.258 236 T C 0.029 174.494 174.700 -0.391 0.000 1.063 236 T CA 0.594 62.553 62.100 -0.235 0.000 1.139 236 T CB 0.038 68.734 68.868 -0.286 0.000 0.890 236 T HN 0.123 nan 8.240 nan 0.000 0.471 237 H N 0.731 119.775 119.070 -0.042 0.000 2.638 237 H HA 0.303 4.859 4.556 0.000 0.000 0.303 237 H C -2.005 173.336 175.328 0.021 0.000 1.034 237 H CA -2.027 54.015 56.048 -0.011 0.000 1.225 237 H CB 1.535 31.289 29.762 -0.013 0.000 1.394 237 H HN -0.024 nan 8.280 nan 0.000 0.477 238 P HA -0.193 nan 4.420 nan 0.000 0.219 238 P C 1.216 178.588 177.300 0.121 0.000 1.146 238 P CA 0.989 64.136 63.100 0.079 0.000 0.808 238 P CB 0.441 32.166 31.700 0.042 0.000 0.779 239 E N -0.443 119.859 120.200 0.170 0.000 2.511 239 E HA -0.029 4.322 4.350 0.000 0.000 0.196 239 E C 0.431 177.223 176.600 0.320 0.000 1.066 239 E CA 0.412 56.938 56.400 0.211 0.000 0.871 239 E CB -0.334 29.472 29.700 0.176 0.000 0.863 239 E HN 0.310 nan 8.360 nan 0.000 0.520 240 I N 1.759 122.484 120.570 0.258 0.000 2.378 240 I HA 0.124 4.294 4.170 0.000 0.000 0.291 240 I C 0.249 176.460 176.117 0.155 0.000 0.992 240 I CA -0.580 60.849 61.300 0.215 0.000 1.154 240 I CB 1.661 39.739 38.000 0.130 0.000 1.315 240 I HN -0.264 nan 8.210 nan 0.000 0.448 241 D N 3.897 124.392 120.400 0.158 0.000 2.355 241 D HA 0.046 4.686 4.640 0.000 0.000 0.206 241 D C 0.075 176.457 176.300 0.138 0.000 1.010 241 D CA 0.843 54.926 54.000 0.140 0.000 0.875 241 D CB 0.598 41.487 40.800 0.149 0.000 0.966 241 D HN 0.730 nan 8.370 nan 0.000 0.512 242 E N -0.681 119.618 120.200 0.166 0.000 2.388 242 E HA 0.392 4.742 4.350 0.000 0.000 0.281 242 E C -1.364 175.353 176.600 0.196 0.000 1.046 242 E CA -0.814 55.677 56.400 0.151 0.000 0.825 242 E CB 1.476 31.273 29.700 0.163 0.000 1.243 242 E HN -0.054 nan 8.360 nan 0.000 0.438 243 I N 0.824 121.464 120.570 0.115 0.000 2.569 243 I HA 0.462 4.632 4.170 0.000 0.000 0.290 243 I C -1.599 174.528 176.117 0.017 0.000 1.088 243 I CA -0.695 60.697 61.300 0.154 0.000 1.047 243 I CB 1.585 39.662 38.000 0.128 0.000 1.237 243 I HN 0.518 nan 8.210 nan 0.000 0.421 244 K N 7.858 128.242 120.400 -0.027 0.000 2.203 244 K HA 0.716 5.036 4.320 0.000 0.000 0.251 244 K C -1.254 175.329 176.600 -0.027 0.000 0.944 244 K CA -0.797 55.400 56.287 -0.149 0.000 0.829 244 K CB 2.383 34.623 32.500 -0.434 0.000 1.125 244 K HN 0.565 nan 8.250 nan 0.000 0.430 245 M N 0.804 120.383 119.600 -0.034 0.000 2.446 245 M HA 0.213 4.693 4.480 0.000 0.000 0.294 245 M C -0.950 175.344 176.300 -0.011 0.000 1.158 245 M CA -0.653 54.648 55.300 0.001 0.000 0.899 245 M CB 2.546 35.155 32.600 0.014 0.000 1.687 245 M HN 0.433 nan 8.290 nan 0.000 0.455 246 S N 3.825 119.524 115.700 -0.002 0.000 2.718 246 S HA 0.667 5.137 4.470 0.000 0.000 0.294 246 S C -1.402 173.193 174.600 -0.008 0.000 1.157 246 S CA -0.627 57.572 58.200 -0.002 0.000 1.121 246 S CB 0.290 63.493 63.200 0.005 0.000 1.015 246 S HN 0.644 nan 8.310 nan 0.000 0.479 247 L N 7.069 128.286 121.223 -0.010 0.000 2.298 247 L HA 0.564 4.904 4.340 0.000 0.000 0.284 247 L C -2.211 174.642 176.870 -0.027 0.000 1.013 247 L CA -2.111 52.711 54.840 -0.030 0.000 0.824 247 L CB 2.014 44.059 42.059 -0.022 0.000 1.221 247 L HN 0.431 nan 8.230 nan 0.000 0.418 248 P HA 0.107 nan 4.420 nan 0.000 0.282 248 P C -1.148 176.096 177.300 -0.094 0.000 1.249 248 P CA -0.570 62.506 63.100 -0.040 0.000 0.806 248 P CB 1.422 32.996 31.700 -0.210 0.000 0.984 249 N N 2.082 120.719 118.700 -0.105 0.000 2.589 249 N HA 0.099 4.839 4.740 0.000 0.000 0.232 249 N C -0.552 174.736 175.510 -0.370 0.000 1.015 249 N CA -0.312 52.619 53.050 -0.198 0.000 0.931 249 N CB 0.066 38.439 38.487 -0.190 0.000 1.150 249 N HN 0.118 nan 8.380 nan 0.000 0.512 250 K N 3.002 123.248 120.400 -0.257 0.000 2.262 250 K HA 0.082 4.402 4.320 0.000 0.000 0.288 250 K C -0.494 176.024 176.600 -0.136 0.000 1.090 250 K CA -0.377 55.773 56.287 -0.228 0.000 0.918 250 K CB 0.030 32.460 32.500 -0.117 0.000 1.139 250 K HN 0.622 nan 8.250 nan 0.000 0.462 251 H N 1.919 120.901 119.070 -0.147 0.000 3.070 251 H HA -0.027 4.529 4.556 0.000 0.000 0.313 251 H C -0.429 174.615 175.328 -0.475 0.000 0.997 251 H CA 0.141 55.940 56.048 -0.415 0.000 1.438 251 H CB 0.214 29.529 29.762 -0.745 0.000 1.455 251 H HN 0.391 nan 8.280 nan 0.000 0.575 252 H N 3.390 122.229 119.070 -0.384 0.000 2.718 252 H HA 0.176 4.732 4.556 0.000 0.000 0.295 252 H C -0.853 174.450 175.328 -0.042 0.000 1.051 252 H CA -0.654 55.278 56.048 -0.193 0.000 1.260 252 H CB -0.076 29.541 29.762 -0.241 0.000 1.403 252 H HN 0.452 nan 8.280 nan 0.000 0.488 253 F N 2.508 122.628 119.950 0.282 0.000 2.427 253 F HA 0.112 4.639 4.527 0.000 0.000 0.352 253 F C 0.455 176.452 175.800 0.328 0.000 1.100 253 F CA -0.846 57.330 58.000 0.292 0.000 1.191 253 F CB 0.555 39.693 39.000 0.230 0.000 1.128 253 F HN 0.346 nan 8.300 nan 0.000 0.533 254 L N 5.255 126.703 121.223 0.375 0.000 2.433 254 L HA 0.265 4.605 4.340 0.000 0.000 0.275 254 L C -0.383 176.506 176.870 0.032 0.000 1.128 254 L CA 0.051 54.867 54.840 -0.039 0.000 0.875 254 L CB 0.101 42.136 42.059 -0.041 0.000 1.171 254 L HN 0.352 nan 8.230 nan 0.000 0.463 255 V N 4.578 124.473 119.914 -0.031 0.000 2.572 255 V HA 0.043 4.163 4.120 0.000 0.000 0.291 255 V C 0.202 176.275 176.094 -0.036 0.000 1.039 255 V CA -0.364 61.944 62.300 0.015 0.000 1.055 255 V CB 0.984 32.826 31.823 0.032 0.000 0.969 255 V HN 0.761 nan 8.190 nan 0.000 0.482 256 D N 4.330 124.703 120.400 -0.046 0.000 2.339 256 D HA 0.253 4.894 4.640 0.000 0.000 0.241 256 D C 0.478 176.682 176.300 -0.160 0.000 1.183 256 D CA 0.057 54.002 54.000 -0.091 0.000 0.859 256 D CB 0.768 41.508 40.800 -0.099 0.000 1.067 256 D HN 0.455 nan 8.370 nan 0.000 0.484 257 L N 3.117 124.264 121.223 -0.127 0.000 2.693 257 L HA 0.106 4.446 4.340 0.000 0.000 0.235 257 L C 1.909 178.676 176.870 -0.171 0.000 1.127 257 L CA -0.258 54.502 54.840 -0.133 0.000 0.914 257 L CB 0.177 42.265 42.059 0.048 0.000 1.193 257 L HN 0.353 nan 8.230 nan 0.000 0.502 258 Q N 0.630 120.332 119.800 -0.164 0.000 2.170 258 Q HA -0.133 4.207 4.340 0.000 0.000 0.203 258 Q C -0.384 175.517 176.000 -0.164 0.000 0.976 258 Q CA 1.488 57.221 55.803 -0.116 0.000 0.858 258 Q CB -1.186 27.501 28.738 -0.086 0.000 0.907 258 Q HN 0.396 nan 8.270 nan 0.000 0.433 259 P HA -0.124 nan 4.420 nan 0.000 0.221 259 P C 0.477 177.674 177.300 -0.172 0.000 1.145 259 P CA 1.098 63.997 63.100 -0.335 0.000 0.795 259 P CB -0.209 31.153 31.700 -0.563 0.000 0.775 260 F N -2.648 117.298 119.950 -0.008 0.000 2.664 260 F HA 0.353 4.880 4.527 0.000 0.000 0.303 260 F C 1.598 177.395 175.800 -0.005 0.000 1.092 260 F CA -0.090 57.906 58.000 -0.007 0.000 1.305 260 F CB -0.067 38.928 39.000 -0.008 0.000 1.054 260 F HN -0.064 nan 8.300 nan 0.000 0.565 261 G N 1.143 110.010 108.800 0.111 0.000 2.143 261 G HA2 -0.262 3.698 3.960 0.000 0.000 0.248 261 G HA3 -0.262 3.698 3.960 0.000 0.000 0.248 261 G C -0.153 174.785 174.900 0.063 0.000 0.991 261 G CA -0.264 44.878 45.100 0.070 0.000 0.689 261 G HN 0.428 nan 8.290 nan 0.000 0.522 262 Q N 0.540 120.385 119.800 0.074 0.000 2.345 262 Q HA 0.537 4.877 4.340 0.000 0.000 0.268 262 Q C -0.519 175.496 176.000 0.025 0.000 1.054 262 Q CA -0.738 55.101 55.803 0.059 0.000 0.835 262 Q CB 1.829 30.625 28.738 0.095 0.000 1.339 262 Q HN 0.475 nan 8.270 nan 0.000 0.447 263 D N 0.456 120.867 120.400 0.017 0.000 2.437 263 D HA 0.210 4.851 4.640 0.000 0.000 0.259 263 D C -0.595 175.703 176.300 -0.004 0.000 1.118 263 D CA -0.674 53.327 54.000 0.002 0.000 1.017 263 D CB 0.819 41.622 40.800 0.005 0.000 1.120 263 D HN 0.342 nan 8.370 nan 0.000 0.541 264 N N 0.149 118.837 118.700 -0.021 0.000 2.690 264 N HA 0.234 4.975 4.740 0.000 0.000 0.255 264 N C -2.657 172.825 175.510 -0.047 0.000 1.195 264 N CA -1.603 51.419 53.050 -0.048 0.000 0.790 264 N CB 1.321 39.754 38.487 -0.089 0.000 1.216 264 N HN 0.154 nan 8.380 nan 0.000 0.528 265 P HA 0.172 nan 4.420 nan 0.000 0.231 265 P C -0.816 176.502 177.300 0.030 0.000 1.756 265 P CA -0.016 63.092 63.100 0.013 0.000 0.990 265 P CB -0.517 31.198 31.700 0.026 0.000 1.973 266 N N 1.096 119.793 118.700 -0.005 0.000 2.740 266 N HA -0.157 4.583 4.740 0.000 0.000 0.248 266 N C 0.474 176.073 175.510 0.148 0.000 1.062 266 N CA 0.950 54.044 53.050 0.074 0.000 0.704 266 N CB -1.205 37.413 38.487 0.217 0.000 0.968 266 N HN 0.555 nan 8.380 nan 0.000 0.547 267 E N -0.933 119.229 120.200 -0.062 0.000 2.354 267 E HA 0.128 4.479 4.350 0.000 0.000 0.203 267 E C 0.116 176.747 176.600 0.052 0.000 0.841 267 E CA 0.225 56.685 56.400 0.101 0.000 1.046 267 E CB 0.678 30.418 29.700 0.066 0.000 1.040 267 E HN 0.051 nan 8.360 nan 0.000 0.504 268 V N 2.743 122.519 119.914 -0.230 0.000 2.350 268 V HA 0.303 4.423 4.120 0.000 0.000 0.276 268 V C -0.840 175.056 176.094 -0.331 0.000 1.028 268 V CA -0.176 62.053 62.300 -0.118 0.000 0.860 268 V CB 0.145 31.942 31.823 -0.044 0.000 0.990 268 V HN 0.042 nan 8.190 nan 0.000 0.453 269 F N 3.441 123.486 119.950 0.158 0.000 2.577 269 F HA 0.500 5.027 4.527 0.000 0.000 0.318 269 F C -0.412 175.526 175.800 0.231 0.000 1.065 269 F CA -1.044 57.075 58.000 0.199 0.000 0.929 269 F CB 1.760 40.884 39.000 0.207 0.000 1.237 269 F HN 0.490 nan 8.300 nan 0.000 0.468 270 Y N 1.700 122.190 120.300 0.317 0.000 2.331 270 Y HA 0.727 5.278 4.550 0.000 0.000 0.338 270 Y C -0.714 175.264 175.900 0.130 0.000 0.976 270 Y CA -1.115 57.109 58.100 0.208 0.000 1.137 270 Y CB 0.987 39.580 38.460 0.222 0.000 1.172 270 Y HN 0.728 nan 8.280 nan 0.000 0.478 271 A N 5.994 128.670 122.820 -0.241 0.000 2.391 271 A HA 0.677 4.997 4.320 0.000 0.000 0.316 271 A C -0.062 177.137 177.584 -0.641 0.000 1.381 271 A CA -0.195 51.456 52.037 -0.645 0.000 0.998 271 A CB -0.631 18.022 19.000 -0.579 0.000 1.147 271 A HN 0.966 nan 8.150 nan 0.000 0.545 272 A N 2.419 124.802 122.820 -0.729 0.000 2.371 272 A HA 0.474 4.794 4.320 0.000 0.000 0.257 272 A C 0.497 178.001 177.584 -0.132 0.000 1.089 272 A CA -0.328 51.449 52.037 -0.433 0.000 0.794 272 A CB 0.236 19.191 19.000 -0.075 0.000 1.029 272 A HN 0.748 nan 8.150 nan 0.000 0.488 273 D N 0.591 120.989 120.400 -0.002 0.000 2.154 273 D HA 0.081 4.722 4.640 0.000 0.000 0.211 273 D C 0.494 176.872 176.300 0.130 0.000 0.977 273 D CA 1.256 55.276 54.000 0.033 0.000 0.869 273 D CB 0.087 40.923 40.800 0.059 0.000 1.022 273 D HN 0.611 nan 8.370 nan 0.000 0.461 274 R N 0.449 121.050 120.500 0.170 0.000 2.795 274 R HA 0.482 4.822 4.340 0.000 0.000 0.275 274 R C -2.148 174.254 176.300 0.169 0.000 0.981 274 R CA -1.319 54.910 56.100 0.214 0.000 0.917 274 R CB 2.049 32.452 30.300 0.171 0.000 1.202 274 R HN 0.081 nan 8.270 nan 0.000 0.469 275 P HA 0.255 nan 4.420 nan 0.000 0.279 275 P C -1.459 175.923 177.300 0.136 0.000 1.282 275 P CA -0.271 62.855 63.100 0.043 0.000 0.788 275 P CB 0.523 32.215 31.700 -0.014 0.000 1.139 276 Y N -4.132 116.165 120.300 -0.006 0.000 2.571 276 Y HA 0.642 5.192 4.550 0.000 0.000 0.341 276 Y C -0.037 175.782 175.900 -0.135 0.000 1.076 276 Y CA -1.483 56.508 58.100 -0.182 0.000 1.029 276 Y CB 0.493 38.822 38.460 -0.219 0.000 1.308 276 Y HN 0.546 nan 8.280 nan 0.000 0.461 277 G N 1.384 110.133 108.800 -0.084 0.000 2.527 277 G HA2 0.444 4.404 3.960 0.000 0.000 0.248 277 G HA3 0.444 4.404 3.960 0.000 0.000 0.248 277 G C -1.725 173.203 174.900 0.048 0.000 1.231 277 G CA -0.498 44.579 45.100 -0.037 0.000 0.838 277 G HN 0.768 nan 8.290 nan 0.000 0.570 278 L N 2.110 123.341 121.223 0.014 0.000 2.471 278 L HA 0.545 4.885 4.340 0.000 0.000 0.263 278 L C -1.219 175.656 176.870 0.009 0.000 0.985 278 L CA -0.738 54.135 54.840 0.056 0.000 0.868 278 L CB 1.437 43.538 42.059 0.070 0.000 1.203 278 L HN 0.304 nan 8.230 nan 0.000 0.429 279 I N 4.195 124.767 120.570 0.003 0.000 2.336 279 I HA 0.479 4.649 4.170 0.000 0.000 0.292 279 I C -0.182 175.936 176.117 0.001 0.000 0.991 279 I CA -0.056 61.242 61.300 -0.004 0.000 1.227 279 I CB 1.530 39.524 38.000 -0.011 0.000 1.366 279 I HN 0.557 nan 8.210 nan 0.000 0.466 280 E N 5.281 125.480 120.200 -0.002 0.000 2.314 280 E HA 0.905 5.256 4.350 0.000 0.000 0.272 280 E C -1.233 175.359 176.600 -0.014 0.000 0.884 280 E CA -1.168 55.226 56.400 -0.010 0.000 0.753 280 E CB 2.643 32.333 29.700 -0.018 0.000 1.213 280 E HN 0.604 nan 8.360 nan 0.000 0.432 281 A N 1.398 124.205 122.820 -0.022 0.000 2.601 281 A HA 0.677 4.997 4.320 0.000 0.000 0.291 281 A C -1.161 176.392 177.584 -0.051 0.000 1.075 281 A CA -0.754 51.271 52.037 -0.021 0.000 0.671 281 A CB 2.011 21.028 19.000 0.027 0.000 1.277 281 A HN 0.398 nan 8.150 nan 0.000 0.417 282 T N 1.233 115.753 114.554 -0.058 0.000 2.792 282 T HA 0.582 4.933 4.350 0.000 0.000 0.280 282 T C -0.803 173.885 174.700 -0.018 0.000 0.990 282 T CA 0.015 62.059 62.100 -0.092 0.000 0.960 282 T CB 0.540 69.314 68.868 -0.156 0.000 0.939 282 T HN 0.386 nan 8.240 nan 0.000 0.439 283 I N 3.625 124.186 120.570 -0.015 0.000 2.355 283 I HA 0.317 4.487 4.170 0.000 0.000 0.288 283 I C 0.301 176.422 176.117 0.008 0.000 0.999 283 I CA -0.230 61.071 61.300 0.003 0.000 1.163 283 I CB 1.352 39.313 38.000 -0.064 0.000 1.316 283 I HN 0.507 nan 8.210 nan 0.000 0.454 284 Q N 4.517 124.336 119.800 0.031 0.000 2.297 284 Q HA 0.547 4.887 4.340 0.000 0.000 0.268 284 Q C -0.268 175.761 176.000 0.048 0.000 1.045 284 Q CA -1.154 54.678 55.803 0.047 0.000 0.861 284 Q CB 2.406 31.177 28.738 0.056 0.000 1.344 284 Q HN 0.434 nan 8.270 nan 0.000 0.452 285 R N 1.730 122.265 120.500 0.059 0.000 2.401 285 R HA 0.012 4.353 4.340 0.000 0.000 0.299 285 R C -0.250 176.085 176.300 0.057 0.000 1.064 285 R CA -0.048 56.085 56.100 0.054 0.000 1.000 285 R CB 0.577 30.916 30.300 0.065 0.000 0.973 285 R HN 0.635 nan 8.270 nan 0.000 0.438 286 E N 3.039 123.269 120.200 0.051 0.000 2.558 286 E HA -0.056 4.294 4.350 0.000 0.000 0.255 286 E C 0.527 177.157 176.600 0.051 0.000 0.968 286 E CA 1.293 57.724 56.400 0.050 0.000 0.939 286 E CB 0.213 29.940 29.700 0.045 0.000 0.921 286 E HN 0.897 nan 8.360 nan 0.000 0.477 287 G N 3.198 112.029 108.800 0.053 0.000 2.241 287 G HA2 -0.344 3.616 3.960 0.000 0.000 0.244 287 G HA3 -0.344 3.616 3.960 0.000 0.000 0.244 287 G C 0.300 175.238 174.900 0.064 0.000 0.998 287 G CA 0.327 45.459 45.100 0.053 0.000 0.621 287 G HN 0.921 nan 8.290 nan 0.000 0.519 288 S N 0.054 115.799 115.700 0.075 0.000 2.596 288 S HA 0.491 4.961 4.470 0.000 0.000 0.260 288 S C 0.578 175.240 174.600 0.104 0.000 1.336 288 S CA 0.292 58.548 58.200 0.094 0.000 0.993 288 S CB 1.114 64.379 63.200 0.107 0.000 0.923 288 S HN 0.762 nan 8.310 nan 0.000 0.567 289 R N 0.158 120.736 120.500 0.130 0.000 2.583 289 R HA 0.192 4.532 4.340 0.000 0.000 0.274 289 R C 1.314 177.701 176.300 0.144 0.000 0.998 289 R CA 0.531 56.715 56.100 0.140 0.000 1.081 289 R CB -0.070 30.343 30.300 0.188 0.000 0.940 289 R HN 0.844 nan 8.270 nan 0.000 0.413 290 A N 3.290 126.177 122.820 0.112 0.000 1.897 290 A HA -0.091 4.230 4.320 0.000 0.000 0.215 290 A C 0.572 178.226 177.584 0.116 0.000 1.181 290 A CA 1.552 53.645 52.037 0.094 0.000 0.620 290 A CB 0.100 19.139 19.000 0.065 0.000 0.821 290 A HN 0.796 nan 8.150 nan 0.000 0.443 291 D N -1.705 118.783 120.400 0.146 0.000 2.517 291 D HA 0.268 4.908 4.640 0.000 0.000 0.263 291 D C -0.606 175.840 176.300 0.245 0.000 1.233 291 D CA -0.424 53.690 54.000 0.189 0.000 0.849 291 D CB -0.220 40.649 40.800 0.114 0.000 1.261 291 D HN 0.416 nan 8.370 nan 0.000 0.516 292 H N 2.168 121.411 119.070 0.288 0.000 2.928 292 H HA 0.118 4.674 4.556 0.000 0.000 0.338 292 H C -1.135 174.283 175.328 0.150 0.000 1.047 292 H CA -0.818 55.342 56.048 0.186 0.000 1.435 292 H CB 1.295 31.136 29.762 0.131 0.000 1.428 292 H HN 0.202 nan 8.280 nan 0.000 0.590 293 P HA -0.191 nan 4.420 nan 0.000 0.221 293 P C 1.637 179.007 177.300 0.116 0.000 1.145 293 P CA 1.056 64.177 63.100 0.035 0.000 0.795 293 P CB 0.164 31.817 31.700 -0.079 0.000 0.775 294 I N -1.669 119.041 120.570 0.233 0.000 2.567 294 I HA -0.159 4.011 4.170 0.000 0.000 0.257 294 I C 1.745 177.760 176.117 -0.170 0.000 1.184 294 I CA 1.241 62.502 61.300 -0.065 0.000 1.451 294 I CB -0.301 37.506 38.000 -0.322 0.000 1.089 294 I HN -0.103 nan 8.210 nan 0.000 0.441 295 W N -0.188 121.170 121.300 0.096 0.000 2.519 295 W HA -0.057 4.603 4.660 0.000 0.000 0.266 295 W C 2.531 179.066 176.519 0.027 0.000 1.253 295 W CA 0.344 57.715 57.345 0.044 0.000 1.274 295 W CB -0.107 29.383 29.460 0.051 0.000 1.114 295 W HN 0.010 nan 8.180 nan 0.000 0.596 296 S N -0.427 115.403 115.700 0.217 0.000 2.486 296 S HA -0.033 4.437 4.470 0.000 0.000 0.220 296 S C 0.579 175.220 174.600 0.068 0.000 1.011 296 S CA 0.293 58.571 58.200 0.130 0.000 0.921 296 S CB -0.344 62.916 63.200 0.101 0.000 0.785 296 S HN 0.352 nan 8.310 nan 0.000 0.517 297 N N 0.000 118.723 118.700 0.039 0.000 1.763 297 N HA 0.000 4.740 4.740 0.000 0.000 0.220 297 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 297 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667