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 2b81_1_A DATA FIRST_RESID 5 DATA SEQUENCE EKFANHFGYN RXFAKDQLTL GVHIPIENYQ FHAPTXEKQV ELVQKAEQYG DATA SEQUENCE FTGVWLRDVL LQDPDFGDPA TGQIYDXXIY LTYLASKTEK IAFGTSATVL DATA SEQUENCE SLRHPLRVAK EIATLDQLFP ERIXLGVSSG DRRADFKALG VSHETRGEKF DATA SEQUENCE REAFAYLEEI LYKNFPSIQS TLGEVHGANL VPKPSKRVPT FITGFSQQNX DATA SEQUENCE EWFAEHGDGW XYYPRSPVHQ AGAIGQWREL VEDYHPDVFK PFIQPXHLDL DATA SEQUENCE SEDPNERPTP IRLGYRTGRK ALIELLDIYK SIGVNHLFLA LFDGQRPADE DATA SEQUENCE VLDELGEEVL PHFPAL 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.530 176.600 -0.116 0.000 1.382 5 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 5 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 6 K N 0.239 120.507 120.400 -0.219 0.000 2.097 6 K HA 0.009 4.329 4.320 0.000 0.000 0.206 6 K C 0.236 176.343 176.600 -0.821 0.000 1.049 6 K CA 1.313 57.273 56.287 -0.545 0.000 0.933 6 K CB 0.114 32.197 32.500 -0.695 0.000 0.717 6 K HN 0.148 nan 8.250 nan 0.000 0.442 7 F N -0.499 119.322 119.950 -0.214 0.000 2.855 7 F HA 0.347 4.875 4.527 0.000 0.000 0.317 7 F C 1.136 176.927 175.800 -0.014 0.000 1.169 7 F CA -0.432 57.424 58.000 -0.240 0.000 1.299 7 F CB 0.712 39.194 39.000 -0.862 0.000 0.962 7 F HN -0.015 nan 8.300 nan 0.000 0.506 8 A N 0.335 123.219 122.820 0.106 0.000 1.972 8 A HA -0.188 4.133 4.320 0.000 0.000 0.219 8 A C 1.333 179.021 177.584 0.173 0.000 1.169 8 A CA 1.669 53.789 52.037 0.139 0.000 0.635 8 A CB -0.499 18.546 19.000 0.074 0.000 0.810 8 A HN 0.523 nan 8.150 nan 0.000 0.446 9 N N -1.641 117.164 118.700 0.175 0.000 2.416 9 N HA 0.188 4.928 4.740 0.000 0.000 0.267 9 N C -0.544 175.114 175.510 0.247 0.000 1.294 9 N CA -0.141 53.019 53.050 0.184 0.000 0.891 9 N CB 0.290 38.847 38.487 0.118 0.000 1.238 9 N HN 0.589 nan 8.380 nan 0.000 0.508 10 H N -0.093 119.123 119.070 0.244 0.000 2.640 10 H HA 0.102 4.658 4.556 -0.000 0.000 0.297 10 H C 0.762 176.283 175.328 0.321 0.000 1.073 10 H CA -0.587 55.641 56.048 0.300 0.000 1.305 10 H CB 0.312 30.295 29.762 0.369 0.000 1.404 10 H HN 0.147 nan 8.280 nan 0.000 0.459 11 F N 3.966 123.939 119.950 0.039 0.000 2.065 11 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 11 F C 2.114 178.037 175.800 0.204 0.000 1.112 11 F CA 2.323 60.383 58.000 0.099 0.000 1.212 11 F CB -0.541 38.464 39.000 0.008 0.000 0.975 11 F HN 0.660 nan 8.300 nan 0.000 0.476 12 G N -1.595 107.345 108.800 0.234 0.000 2.402 12 G HA2 -0.329 3.631 3.960 0.000 0.000 0.216 12 G HA3 -0.329 3.631 3.960 0.000 0.000 0.216 12 G C 1.586 176.575 174.900 0.150 0.000 1.162 12 G CA 0.829 46.006 45.100 0.129 0.000 0.777 12 G HN 0.548 nan 8.290 nan 0.000 0.539 13 Y N 1.824 122.337 120.300 0.355 0.000 2.145 13 Y HA -0.114 4.436 4.550 0.000 0.000 0.286 13 Y C 2.643 178.655 175.900 0.187 0.000 1.145 13 Y CA 1.982 60.207 58.100 0.209 0.000 1.148 13 Y CB -0.001 38.465 38.460 0.009 0.000 0.981 13 Y HN 0.131 nan 8.280 nan 0.000 0.507 14 N N 0.535 119.458 118.700 0.372 0.000 2.396 14 N HA -0.082 4.658 4.740 0.000 0.000 0.180 14 N C 0.900 176.402 175.510 -0.014 0.000 1.028 14 N CA 0.557 53.744 53.050 0.227 0.000 0.893 14 N CB -0.283 38.356 38.487 0.253 0.000 0.967 14 N HN 0.317 nan 8.380 nan 0.000 0.440 18 A N 2.688 125.650 122.820 0.237 0.000 2.589 18 A HA 0.607 4.927 4.320 0.000 0.000 0.296 18 A C -1.411 175.986 177.584 -0.311 0.000 1.062 18 A CA -0.994 51.006 52.037 -0.062 0.000 0.686 18 A CB 1.884 20.873 19.000 -0.017 0.000 1.282 18 A HN 0.717 nan 8.150 nan 0.000 0.404 19 K N 1.405 121.285 120.400 -0.867 0.000 2.472 19 K HA 0.153 4.473 4.320 0.000 0.000 0.280 19 K C -0.414 176.082 176.600 -0.173 0.000 1.028 19 K CA 1.176 57.036 56.287 -0.711 0.000 1.045 19 K CB 0.008 32.124 32.500 -0.640 0.000 0.902 19 K HN 0.628 nan 8.250 nan 0.000 0.478 20 D N 1.291 121.697 120.400 0.009 0.000 2.946 20 D HA -0.174 4.466 4.640 0.000 0.000 0.202 20 D C -0.494 175.857 176.300 0.085 0.000 1.068 20 D CA 1.208 55.247 54.000 0.065 0.000 1.011 20 D CB -0.405 40.414 40.800 0.031 0.000 1.105 20 D HN 0.588 nan 8.370 nan 0.000 0.425 21 Q N -0.182 119.672 119.800 0.090 0.000 2.215 21 Q HA 0.704 5.044 4.340 0.000 0.000 0.256 21 Q C -0.053 176.061 176.000 0.189 0.000 0.972 21 Q CA -0.699 55.178 55.803 0.122 0.000 0.889 21 Q CB 2.216 31.004 28.738 0.084 0.000 1.281 21 Q HN 0.286 nan 8.270 nan 0.000 0.456 22 L N 0.519 121.873 121.223 0.218 0.000 2.410 22 L HA 0.577 4.917 4.340 0.000 0.000 0.270 22 L C -0.661 176.329 176.870 0.200 0.000 0.983 22 L CA -0.091 54.876 54.840 0.212 0.000 0.822 22 L CB 2.166 44.340 42.059 0.192 0.000 1.285 22 L HN 0.781 nan 8.230 nan 0.000 0.409 23 T N 2.166 116.802 114.554 0.136 0.000 2.942 23 T HA 0.757 5.107 4.350 0.000 0.000 0.289 23 T C -0.433 174.255 174.700 -0.020 0.000 1.044 23 T CA -0.854 61.314 62.100 0.114 0.000 1.023 23 T CB 1.275 70.220 68.868 0.129 0.000 1.123 23 T HN 0.545 nan 8.240 nan 0.000 0.512 24 L N 0.614 121.818 121.223 -0.032 0.000 2.334 24 L HA 0.811 5.151 4.340 0.000 0.000 0.273 24 L C 0.684 177.687 176.870 0.221 0.000 1.013 24 L CA -0.867 53.912 54.840 -0.101 0.000 0.816 24 L CB 1.958 43.927 42.059 -0.150 0.000 1.278 24 L HN 1.059 nan 8.230 nan 0.000 0.431 25 G N 0.651 109.599 108.800 0.246 0.000 3.015 25 G HA2 0.672 4.632 3.960 0.000 0.000 0.281 25 G HA3 0.672 4.632 3.960 0.000 0.000 0.281 25 G C -1.941 173.206 174.900 0.411 0.000 1.386 25 G CA -0.511 44.929 45.100 0.565 0.000 0.959 25 G HN 0.371 nan 8.290 nan 0.000 0.522 26 V N -0.610 119.453 119.914 0.249 0.000 2.925 26 V HA 0.619 4.739 4.120 0.000 0.000 0.311 26 V C -1.420 174.835 176.094 0.268 0.000 1.104 26 V CA -0.922 61.418 62.300 0.067 0.000 0.954 26 V CB 2.126 33.713 31.823 -0.393 0.000 1.022 26 V HN 0.865 nan 8.190 nan 0.000 0.427 27 H N 5.652 124.850 119.070 0.214 0.000 2.467 27 H HA 0.508 5.064 4.556 0.000 0.000 0.326 27 H C -0.480 175.053 175.328 0.342 0.000 1.094 27 H CA -0.622 55.635 56.048 0.348 0.000 1.253 27 H CB 1.455 31.378 29.762 0.268 0.000 1.439 27 H HN 0.453 nan 8.280 nan 0.000 0.479 28 I N 6.701 127.661 120.570 0.650 0.000 2.519 28 I HA 0.144 4.314 4.170 0.000 0.000 0.287 28 I C -2.084 174.332 176.117 0.499 0.000 1.047 28 I CA -2.525 59.073 61.300 0.497 0.000 1.381 28 I CB 0.731 38.988 38.000 0.429 0.000 1.417 28 I HN 0.399 nan 8.210 nan 0.000 0.540 29 P HA 0.256 nan 4.420 nan 0.000 0.276 29 P C -0.171 177.378 177.300 0.415 0.000 1.235 29 P CA -0.224 63.059 63.100 0.305 0.000 0.772 29 P CB 0.359 32.135 31.700 0.127 0.000 0.871 30 I N 3.296 124.047 120.570 0.301 0.000 2.352 30 I HA 0.173 4.343 4.170 0.000 0.000 0.303 30 I C 0.800 177.049 176.117 0.219 0.000 1.194 30 I CA 0.652 62.088 61.300 0.225 0.000 1.518 30 I CB -0.761 37.316 38.000 0.129 0.000 1.489 30 I HN 0.410 nan 8.210 nan 0.000 0.702 31 E N 5.054 125.417 120.200 0.271 0.000 2.400 31 E HA 0.101 4.451 4.350 0.000 0.000 0.285 31 E C -0.985 175.745 176.600 0.218 0.000 1.005 31 E CA -0.742 55.810 56.400 0.254 0.000 0.816 31 E CB 1.124 31.005 29.700 0.300 0.000 1.220 31 E HN 0.475 nan 8.360 nan 0.000 0.426 32 N N 4.074 122.850 118.700 0.126 0.000 3.324 32 N HA 0.014 4.754 4.740 0.000 0.000 0.302 32 N C 0.340 175.829 175.510 -0.035 0.000 1.360 32 N CA -0.297 52.758 53.050 0.008 0.000 1.190 32 N CB -0.510 37.993 38.487 0.028 0.000 1.462 32 N HN 0.588 nan 8.380 nan 0.000 0.532 33 Y N -0.505 119.778 120.300 -0.027 0.000 2.497 33 Y HA -0.011 4.539 4.550 -0.000 0.000 0.292 33 Y C 1.363 176.910 175.900 -0.588 0.000 1.137 33 Y CA 0.024 57.928 58.100 -0.326 0.000 1.285 33 Y CB -0.383 37.918 38.460 -0.265 0.000 0.991 33 Y HN 0.247 nan 8.280 nan 0.000 0.556 34 Q N -1.155 118.383 119.800 -0.436 0.000 2.024 34 Q HA -0.335 4.005 4.340 0.000 0.000 0.378 34 Q C 0.986 177.052 176.000 0.110 0.000 0.665 34 Q CA 2.207 57.943 55.803 -0.111 0.000 0.962 34 Q CB -1.761 26.987 28.738 0.016 0.000 2.463 34 Q HN 0.462 nan 8.270 nan 0.000 0.806 35 F N 0.593 120.472 119.950 -0.118 0.000 2.746 35 F HA 0.157 4.684 4.527 0.000 0.000 0.297 35 F C 0.969 176.801 175.800 0.053 0.000 1.113 35 F CA 0.864 58.866 58.000 0.004 0.000 1.367 35 F CB 0.199 39.229 39.000 0.049 0.000 1.111 35 F HN 0.357 nan 8.300 nan 0.000 0.590 36 H N -1.921 117.305 119.070 0.259 0.000 2.525 36 H HA 0.725 5.281 4.556 0.000 0.000 0.340 36 H C 0.121 175.498 175.328 0.082 0.000 1.168 36 H CA -1.375 54.758 56.048 0.141 0.000 1.247 36 H CB 0.602 30.435 29.762 0.119 0.000 1.568 36 H HN -0.027 nan 8.280 nan 0.000 0.536 37 A N 2.599 125.468 122.820 0.083 0.000 2.531 37 A HA 0.237 4.557 4.320 0.000 0.000 0.236 37 A C -2.149 175.389 177.584 -0.077 0.000 1.062 37 A CA -1.121 50.849 52.037 -0.112 0.000 0.760 37 A CB -0.614 18.322 19.000 -0.106 0.000 0.995 37 A HN 0.749 nan 8.150 nan 0.000 0.501 38 P HA 0.180 nan 4.420 nan 0.000 0.275 38 P C 0.442 177.683 177.300 -0.099 0.000 1.228 38 P CA -0.002 62.980 63.100 -0.197 0.000 0.786 38 P CB 0.623 32.034 31.700 -0.481 0.000 0.927 42 K N 0.554 121.039 120.400 0.140 0.000 3.349 42 K HA -0.246 4.074 4.320 0.000 0.000 0.310 42 K C 0.924 177.609 176.600 0.141 0.000 1.267 42 K CA 0.955 57.317 56.287 0.125 0.000 0.920 42 K CB -1.253 31.309 32.500 0.104 0.000 1.240 42 K HN 0.553 nan 8.250 nan 0.000 0.453 43 Q N 0.313 120.230 119.800 0.195 0.000 2.084 43 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 43 Q C 2.180 178.265 176.000 0.141 0.000 0.978 43 Q CA 1.681 57.610 55.803 0.211 0.000 0.844 43 Q CB -0.225 28.724 28.738 0.352 0.000 0.898 43 Q HN 0.341 nan 8.270 nan 0.000 0.426 44 V N 1.398 121.388 119.914 0.127 0.000 2.287 44 V HA -0.263 3.857 4.120 0.000 0.000 0.248 44 V C 2.162 178.269 176.094 0.021 0.000 1.053 44 V CA 2.022 64.341 62.300 0.030 0.000 1.027 44 V CB -0.563 31.254 31.823 -0.009 0.000 0.646 44 V HN 0.380 nan 8.190 nan 0.000 0.447 45 E N -0.006 120.219 120.200 0.042 0.000 2.085 45 E HA -0.207 4.143 4.350 0.000 0.000 0.194 45 E C 2.172 178.788 176.600 0.027 0.000 0.994 45 E CA 1.382 57.800 56.400 0.030 0.000 0.801 45 E CB -0.224 29.502 29.700 0.043 0.000 0.743 45 E HN 0.514 nan 8.360 nan 0.000 0.453 46 L N 0.100 121.353 121.223 0.050 0.000 2.156 46 L HA -0.119 4.221 4.340 0.000 0.000 0.208 46 L C 2.331 179.210 176.870 0.016 0.000 1.095 46 L CA 0.400 55.268 54.840 0.048 0.000 0.770 46 L CB -0.132 41.969 42.059 0.072 0.000 0.914 46 L HN 0.035 nan 8.230 nan 0.000 0.439 47 V N -0.525 119.399 119.914 0.016 0.000 2.453 47 V HA -0.247 3.873 4.120 0.000 0.000 0.247 47 V C 2.410 178.497 176.094 -0.012 0.000 1.048 47 V CA 1.479 63.774 62.300 -0.009 0.000 1.049 47 V CB -0.315 31.529 31.823 0.035 0.000 0.672 47 V HN 0.473 nan 8.190 nan 0.000 0.457 48 Q N -0.313 119.481 119.800 -0.010 0.000 2.084 48 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 48 Q C 2.338 178.307 176.000 -0.051 0.000 0.978 48 Q CA 1.611 57.399 55.803 -0.025 0.000 0.844 48 Q CB -0.173 28.546 28.738 -0.031 0.000 0.898 48 Q HN 0.561 nan 8.270 nan 0.000 0.426 49 K N 0.272 120.633 120.400 -0.064 0.000 2.057 49 K HA -0.114 4.206 4.320 0.000 0.000 0.207 49 K C 2.113 178.671 176.600 -0.071 0.000 1.049 49 K CA 1.073 57.263 56.287 -0.163 0.000 0.931 49 K CB -0.184 32.249 32.500 -0.112 0.000 0.714 49 K HN 0.152 nan 8.250 nan 0.000 0.440 50 A N 1.423 124.287 122.820 0.073 0.000 1.908 50 A HA -0.278 4.042 4.320 0.000 0.000 0.218 50 A C 2.054 179.812 177.584 0.291 0.000 1.181 50 A CA 1.927 54.089 52.037 0.208 0.000 0.627 50 A CB -0.509 18.406 19.000 -0.142 0.000 0.818 50 A HN 0.439 nan 8.150 nan 0.000 0.445 51 E N -0.787 119.475 120.200 0.104 0.000 2.051 51 E HA -0.256 4.094 4.350 0.000 0.000 0.192 51 E C 2.257 178.909 176.600 0.086 0.000 0.991 51 E CA 1.269 57.723 56.400 0.091 0.000 0.799 51 E CB -0.203 29.521 29.700 0.039 0.000 0.748 51 E HN 0.684 nan 8.360 nan 0.000 0.449 52 Q N -0.109 119.691 119.800 -0.001 0.000 2.170 52 Q HA -0.192 4.148 4.340 0.000 0.000 0.203 52 Q C 1.552 177.564 176.000 0.019 0.000 0.976 52 Q CA 1.360 57.132 55.803 -0.052 0.000 0.858 52 Q CB -0.205 28.428 28.738 -0.175 0.000 0.907 52 Q HN 0.575 nan 8.270 nan 0.000 0.433 53 Y N -0.949 119.431 120.300 0.134 0.000 2.516 53 Y HA 0.010 4.560 4.550 -0.000 0.000 0.291 53 Y C 1.598 177.515 175.900 0.028 0.000 1.131 53 Y CA 0.299 58.466 58.100 0.111 0.000 1.281 53 Y CB 0.471 39.063 38.460 0.220 0.000 1.013 53 Y HN 0.420 nan 8.280 nan 0.000 0.554 54 G N -0.544 108.382 108.800 0.209 0.000 2.163 54 G HA2 -0.260 3.700 3.960 0.000 0.000 0.213 54 G HA3 -0.260 3.700 3.960 0.000 0.000 0.213 54 G C -0.098 174.821 174.900 0.033 0.000 0.991 54 G CA -0.657 44.492 45.100 0.081 0.000 0.653 54 G HN 0.153 nan 8.290 nan 0.000 0.518 55 F N 1.619 121.631 119.950 0.104 0.000 2.572 55 F HA 0.344 4.871 4.527 -0.000 0.000 0.370 55 F C 2.137 177.957 175.800 0.033 0.000 1.103 55 F CA 1.406 59.455 58.000 0.081 0.000 1.286 55 F CB 1.116 40.164 39.000 0.079 0.000 1.105 55 F HN 0.127 nan 8.300 nan 0.000 0.583 56 T N -0.758 113.927 114.554 0.218 0.000 3.044 56 T HA 0.426 4.776 4.350 0.000 0.000 0.250 56 T C 0.596 175.248 174.700 -0.080 0.000 1.081 56 T CA 0.300 62.420 62.100 0.034 0.000 1.040 56 T CB -0.024 68.813 68.868 -0.052 0.000 0.962 56 T HN 0.740 nan 8.240 nan 0.000 0.506 57 G N 0.138 108.945 108.800 0.012 0.000 2.720 57 G HA2 0.555 4.515 3.960 0.000 0.000 0.295 57 G HA3 0.555 4.515 3.960 0.000 0.000 0.295 57 G C -1.928 172.777 174.900 -0.325 0.000 1.437 57 G CA -0.628 44.293 45.100 -0.298 0.000 0.886 57 G HN 0.214 nan 8.290 nan 0.000 0.509 58 V N 0.408 119.838 119.914 -0.806 0.000 2.540 58 V HA 0.685 4.805 4.120 0.000 0.000 0.302 58 V C -1.156 174.490 176.094 -0.747 0.000 1.035 58 V CA -0.607 61.290 62.300 -0.670 0.000 0.873 58 V CB 1.554 32.761 31.823 -1.027 0.000 0.992 58 V HN 0.717 nan 8.190 nan 0.000 0.428 59 W N 4.662 125.784 121.300 -0.297 0.000 2.736 59 W HA 0.832 5.492 4.660 -0.000 0.000 0.335 59 W C -0.885 175.592 176.519 -0.071 0.000 1.059 59 W CA -0.525 56.608 57.345 -0.352 0.000 1.226 59 W CB 1.587 30.469 29.460 -0.963 0.000 1.416 59 W HN 0.291 nan 8.180 nan 0.000 0.505 60 L N 2.168 123.536 121.223 0.241 0.000 2.301 60 L HA 0.695 5.035 4.340 0.000 0.000 0.264 60 L C -0.050 177.009 176.870 0.315 0.000 1.016 60 L CA -1.210 53.822 54.840 0.320 0.000 0.821 60 L CB 1.464 43.696 42.059 0.289 0.000 1.346 60 L HN 0.305 nan 8.230 nan 0.000 0.429 61 R N -0.432 120.257 120.500 0.315 0.000 2.758 61 R HA 0.557 4.897 4.340 0.000 0.000 0.265 61 R C -1.223 175.173 176.300 0.159 0.000 1.016 61 R CA -0.774 55.477 56.100 0.251 0.000 1.040 61 R CB 1.033 31.487 30.300 0.257 0.000 1.152 61 R HN 0.443 nan 8.270 nan 0.000 0.503 62 D N 1.158 121.631 120.400 0.121 0.000 2.472 62 D HA 0.332 4.972 4.640 0.000 0.000 0.234 62 D C -1.541 174.769 176.300 0.016 0.000 1.088 62 D CA -0.290 53.755 54.000 0.075 0.000 0.882 62 D CB 0.880 41.733 40.800 0.088 0.000 1.037 62 D HN 0.157 nan 8.370 nan 0.000 0.520 63 V N 5.024 124.930 119.914 -0.014 0.000 2.612 63 V HA 0.233 4.353 4.120 0.000 0.000 0.301 63 V C 1.077 177.128 176.094 -0.072 0.000 1.059 63 V CA -0.634 61.622 62.300 -0.074 0.000 0.886 63 V CB 1.668 33.421 31.823 -0.117 0.000 1.007 63 V HN 0.449 nan 8.190 nan 0.000 0.426 64 L N 3.643 124.819 121.223 -0.079 0.000 2.121 64 L HA 0.286 4.626 4.340 0.000 0.000 0.200 64 L C 0.309 177.135 176.870 -0.074 0.000 1.077 64 L CA 1.199 56.000 54.840 -0.066 0.000 0.766 64 L CB 0.166 42.189 42.059 -0.059 0.000 0.931 64 L HN 0.408 nan 8.230 nan 0.000 0.452 65 L N -0.071 121.102 121.223 -0.083 0.000 2.325 65 L HA 0.294 4.634 4.340 0.000 0.000 0.278 65 L C 0.058 176.874 176.870 -0.090 0.000 1.023 65 L CA -0.427 54.369 54.840 -0.074 0.000 0.811 65 L CB 1.477 43.505 42.059 -0.052 0.000 1.249 65 L HN 0.101 nan 8.230 nan 0.000 0.431 66 Q N 2.493 122.245 119.800 -0.079 0.000 2.262 66 Q HA -0.003 4.337 4.340 0.000 0.000 0.272 66 Q C -1.126 174.846 176.000 -0.046 0.000 1.076 66 Q CA 0.086 55.845 55.803 -0.074 0.000 0.905 66 Q CB 0.557 29.253 28.738 -0.070 0.000 1.182 66 Q HN 0.459 nan 8.270 nan 0.000 0.390 67 D N 5.815 126.196 120.400 -0.031 0.000 2.462 67 D HA 0.301 4.941 4.640 0.000 0.000 0.245 67 D C -2.110 174.216 176.300 0.044 0.000 1.122 67 D CA -2.354 51.653 54.000 0.013 0.000 0.864 67 D CB 1.794 42.614 40.800 0.034 0.000 1.098 67 D HN 0.336 nan 8.370 nan 0.000 0.541 68 P HA -0.085 nan 4.420 nan 0.000 0.217 68 P C 0.427 177.737 177.300 0.016 0.000 1.148 68 P CA 0.846 63.950 63.100 0.007 0.000 0.828 68 P CB 0.379 32.078 31.700 -0.003 0.000 0.783 69 D N -2.391 118.029 120.400 0.033 0.000 2.347 69 D HA -0.049 4.591 4.640 0.000 0.000 0.215 69 D C 1.370 177.682 176.300 0.020 0.000 0.976 69 D CA 0.458 54.466 54.000 0.013 0.000 0.884 69 D CB -0.641 40.165 40.800 0.009 0.000 0.915 69 D HN 0.185 nan 8.370 nan 0.000 0.526 70 F N 0.615 120.529 119.950 -0.059 0.000 2.416 70 F HA 0.158 4.685 4.527 -0.000 0.000 0.296 70 F C 1.584 177.339 175.800 -0.075 0.000 1.099 70 F CA 1.151 59.116 58.000 -0.059 0.000 1.427 70 F CB 0.425 39.399 39.000 -0.044 0.000 1.079 70 F HN 0.076 nan 8.300 nan 0.000 0.536 71 G N 1.383 110.203 108.800 0.032 0.000 2.204 71 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 71 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 71 G C -0.644 174.252 174.900 -0.007 0.000 1.062 71 G CA 0.283 45.337 45.100 -0.076 0.000 0.798 71 G HN 0.456 nan 8.290 nan 0.000 0.496 72 D N -0.306 120.153 120.400 0.098 0.000 2.440 72 D HA 0.559 5.199 4.640 0.000 0.000 0.252 72 D C -0.672 175.604 176.300 -0.041 0.000 1.180 72 D CA -2.165 51.879 54.000 0.074 0.000 0.894 72 D CB 1.447 42.353 40.800 0.176 0.000 1.111 72 D HN 0.040 nan 8.370 nan 0.000 0.544 73 P HA 0.022 nan 4.420 nan 0.000 0.222 73 P C 0.864 178.007 177.300 -0.262 0.000 1.147 73 P CA 0.592 63.616 63.100 -0.127 0.000 0.790 73 P CB 0.339 32.006 31.700 -0.055 0.000 0.780 74 A N -1.398 121.202 122.820 -0.366 0.000 2.132 74 A HA 0.080 4.400 4.320 0.000 0.000 0.213 74 A C 0.799 178.170 177.584 -0.355 0.000 1.154 74 A CA 0.768 52.463 52.037 -0.570 0.000 0.753 74 A CB -1.280 17.231 19.000 -0.815 0.000 0.826 74 A HN 0.126 nan 8.150 nan 0.000 0.469 75 T N -0.007 114.409 114.554 -0.231 0.000 3.506 75 T HA -0.069 4.281 4.350 0.000 0.000 0.407 75 T C 1.563 176.157 174.700 -0.177 0.000 0.766 75 T CA 1.267 63.256 62.100 -0.186 0.000 2.070 75 T CB -2.076 66.686 68.868 -0.177 0.000 1.712 75 T HN 2.191 nan 8.240 nan 0.000 0.692 76 G N 1.603 110.318 108.800 -0.142 0.000 3.879 76 G HA2 -0.365 3.595 3.960 0.000 0.000 0.318 76 G HA3 -0.365 3.595 3.960 0.000 0.000 0.318 76 G C 0.296 175.120 174.900 -0.127 0.000 1.344 76 G CA 0.974 46.030 45.100 -0.073 0.000 1.024 76 G HN 1.465 nan 8.290 nan 0.000 0.681 77 Q N 0.532 120.244 119.800 -0.146 0.000 2.147 77 Q HA 0.440 4.780 4.340 0.000 0.000 0.287 77 Q C 1.333 177.078 176.000 -0.425 0.000 0.863 77 Q CA 0.351 56.014 55.803 -0.234 0.000 1.073 77 Q CB 0.038 28.759 28.738 -0.029 0.000 1.298 77 Q HN 1.415 nan 8.270 nan 0.000 0.411 78 I N -1.490 118.845 120.570 -0.392 0.000 4.473 78 I HA -0.421 3.749 4.170 0.000 0.000 0.062 78 I C 0.475 176.392 176.117 -0.333 0.000 0.603 78 I CA 1.789 62.824 61.300 -0.441 0.000 0.966 78 I CB -2.130 35.465 38.000 -0.675 0.000 0.870 78 I HN 0.391 nan 8.210 nan 0.000 0.168 79 Y N 2.591 122.716 120.300 -0.292 0.000 2.480 79 Y HA 0.210 4.760 4.550 -0.000 0.000 0.338 79 Y C 1.171 176.991 175.900 -0.134 0.000 1.220 79 Y CA -0.079 57.854 58.100 -0.278 0.000 1.430 79 Y CB 0.216 38.339 38.460 -0.561 0.000 1.311 79 Y HN 0.315 nan 8.280 nan 0.000 0.575 84 Y N 2.313 122.622 120.300 0.016 0.000 2.263 84 Y HA 0.008 4.558 4.550 -0.000 0.000 0.292 84 Y C 2.230 178.161 175.900 0.052 0.000 1.130 84 Y CA 1.813 59.941 58.100 0.046 0.000 1.179 84 Y CB -0.019 38.520 38.460 0.130 0.000 0.998 84 Y HN 0.129 nan 8.280 nan 0.000 0.532 85 L N -0.831 120.415 121.223 0.039 0.000 1.990 85 L HA -0.304 4.036 4.340 0.000 0.000 0.213 85 L C 2.177 178.814 176.870 -0.389 0.000 1.072 85 L CA 2.363 57.091 54.840 -0.187 0.000 0.755 85 L CB -0.783 41.247 42.059 -0.049 0.000 0.889 85 L HN 0.193 nan 8.230 nan 0.000 0.432 86 T N -1.183 113.285 114.554 -0.143 0.000 2.665 86 T HA -0.323 4.027 4.350 0.000 0.000 0.268 86 T C 1.551 176.160 174.700 -0.151 0.000 1.035 86 T CA 2.092 64.157 62.100 -0.059 0.000 1.151 86 T CB -0.635 68.291 68.868 0.095 0.000 0.862 86 T HN 0.512 nan 8.240 nan 0.000 0.438 87 Y N 1.651 121.808 120.300 -0.239 0.000 2.145 87 Y HA -0.040 4.510 4.550 -0.000 0.000 0.286 87 Y C 2.054 177.730 175.900 -0.374 0.000 1.145 87 Y CA 1.118 59.076 58.100 -0.237 0.000 1.148 87 Y CB -0.496 37.859 38.460 -0.175 0.000 0.981 87 Y HN 0.123 nan 8.280 nan 0.000 0.507 88 L N -0.424 120.468 121.223 -0.551 0.000 2.093 88 L HA -0.147 4.193 4.340 0.000 0.000 0.208 88 L C 2.750 179.146 176.870 -0.791 0.000 1.085 88 L CA 1.020 55.491 54.840 -0.614 0.000 0.755 88 L CB -0.945 40.873 42.059 -0.402 0.000 0.904 88 L HN 0.321 nan 8.230 nan 0.000 0.435 89 A N 0.184 122.220 122.820 -1.308 0.000 1.969 89 A HA -0.198 4.122 4.320 0.000 0.000 0.218 89 A C 2.498 179.453 177.584 -1.048 0.000 1.169 89 A CA 1.749 52.881 52.037 -1.509 0.000 0.635 89 A CB -0.620 17.116 19.000 -2.107 0.000 0.810 89 A HN 0.510 nan 8.150 nan 0.000 0.445 90 S N -0.574 114.714 115.700 -0.687 0.000 2.474 90 S HA -0.068 4.402 4.470 0.000 0.000 0.235 90 S C 1.307 175.780 174.600 -0.213 0.000 0.997 90 S CA 1.183 59.272 58.200 -0.185 0.000 0.949 90 S CB -0.114 63.069 63.200 -0.028 0.000 0.766 90 S HN 0.454 nan 8.310 nan 0.000 0.517 91 K N 1.832 122.036 120.400 -0.328 0.000 2.358 91 K HA 0.211 4.531 4.320 0.000 0.000 0.197 91 K C 0.489 177.004 176.600 -0.141 0.000 1.025 91 K CA 0.329 56.475 56.287 -0.236 0.000 1.104 91 K CB 0.525 32.840 32.500 -0.308 0.000 0.855 91 K HN 0.702 nan 8.250 nan 0.000 0.531 92 T N -1.889 112.588 114.554 -0.129 0.000 2.916 92 T HA 0.427 4.777 4.350 0.000 0.000 0.292 92 T C 0.578 175.268 174.700 -0.016 0.000 1.064 92 T CA -0.783 61.296 62.100 -0.035 0.000 1.011 92 T CB 2.141 71.044 68.868 0.059 0.000 1.152 92 T HN -0.178 nan 8.240 nan 0.000 0.510 93 E N 0.325 120.536 120.200 0.018 0.000 2.413 93 E HA 0.134 4.484 4.350 0.000 0.000 0.203 93 E C 1.211 177.836 176.600 0.041 0.000 0.957 93 E CA 0.424 56.837 56.400 0.021 0.000 0.950 93 E CB 0.496 30.200 29.700 0.007 0.000 0.957 93 E HN 0.923 nan 8.360 nan 0.000 0.497 94 K N -0.510 119.949 120.400 0.097 0.000 2.726 94 K HA 0.205 4.525 4.320 0.000 0.000 0.189 94 K C 0.803 177.562 176.600 0.264 0.000 1.691 94 K CA -0.295 56.111 56.287 0.198 0.000 1.250 94 K CB 0.034 32.676 32.500 0.237 0.000 1.705 94 K HN -0.068 nan 8.250 nan 0.000 0.606 95 I N 3.183 123.835 120.570 0.137 0.000 2.845 95 I HA 0.017 4.187 4.170 0.000 0.000 0.296 95 I C 0.190 176.298 176.117 -0.014 0.000 1.216 95 I CA 0.020 61.331 61.300 0.018 0.000 1.438 95 I CB 0.742 38.687 38.000 -0.092 0.000 1.342 95 I HN 0.441 nan 8.210 nan 0.000 0.577 96 A N 7.306 130.055 122.820 -0.118 0.000 2.386 96 A HA 0.446 4.766 4.320 0.000 0.000 0.248 96 A C -0.890 176.451 177.584 -0.405 0.000 1.082 96 A CA -0.042 51.918 52.037 -0.129 0.000 0.789 96 A CB 0.159 19.049 19.000 -0.183 0.000 1.025 96 A HN 0.594 nan 8.150 nan 0.000 0.490 97 F N 0.288 120.050 119.950 -0.315 0.000 2.495 97 F HA 0.606 5.133 4.527 -0.000 0.000 0.327 97 F C 0.826 176.303 175.800 -0.538 0.000 1.103 97 F CA -0.079 57.664 58.000 -0.429 0.000 0.949 97 F CB 2.468 41.288 39.000 -0.299 0.000 1.142 97 F HN 0.713 nan 8.300 nan 0.000 0.457 98 G N 0.390 108.732 108.800 -0.763 0.000 2.524 98 G HA2 0.560 4.520 3.960 0.000 0.000 0.310 98 G HA3 0.560 4.520 3.960 0.000 0.000 0.310 98 G C -1.122 173.628 174.900 -0.251 0.000 1.279 98 G CA -0.897 43.657 45.100 -0.909 0.000 0.974 98 G HN 0.602 nan 8.290 nan 0.000 0.484 99 T N -1.553 113.055 114.554 0.089 0.000 2.767 99 T HA 0.583 4.933 4.350 0.000 0.000 0.288 99 T C 0.142 175.078 174.700 0.393 0.000 0.963 99 T CA -0.645 61.595 62.100 0.234 0.000 1.019 99 T CB 1.668 70.650 68.868 0.189 0.000 0.923 99 T HN 0.588 nan 8.240 nan 0.000 0.468 100 S N 1.875 117.781 115.700 0.344 0.000 2.204 100 S HA 0.640 5.110 4.470 0.000 0.000 0.147 100 S C -0.523 174.232 174.600 0.259 0.000 1.711 100 S CA -0.437 57.934 58.200 0.286 0.000 1.274 100 S CB -0.799 62.515 63.200 0.190 0.000 1.257 100 S HN 1.224 nan 8.310 nan 0.000 0.404 101 A N 1.495 124.453 122.820 0.230 0.000 2.539 101 A HA 0.759 5.079 4.320 0.000 0.000 0.296 101 A C -0.168 177.538 177.584 0.203 0.000 1.073 101 A CA -0.697 51.479 52.037 0.231 0.000 0.700 101 A CB 1.100 20.232 19.000 0.220 0.000 1.296 101 A HN 0.391 nan 8.150 nan 0.000 0.405 102 T N 1.647 116.325 114.554 0.206 0.000 2.817 102 T HA 0.325 4.675 4.350 0.000 0.000 0.295 102 T C 0.163 174.975 174.700 0.186 0.000 0.958 102 T CA 0.178 62.379 62.100 0.169 0.000 1.157 102 T CB -0.026 68.936 68.868 0.157 0.000 0.898 102 T HN 0.505 nan 8.240 nan 0.000 0.536 103 V N 6.787 126.784 119.914 0.138 0.000 2.338 103 V HA 0.092 4.212 4.120 0.000 0.000 0.255 103 V C 1.526 177.696 176.094 0.126 0.000 1.082 103 V CA -0.010 62.376 62.300 0.144 0.000 0.951 103 V CB -0.160 31.701 31.823 0.063 0.000 1.102 103 V HN 0.887 nan 8.190 nan 0.000 0.489 104 L N 3.235 124.592 121.223 0.223 0.000 2.362 104 L HA -0.087 4.253 4.340 0.000 0.000 0.219 104 L C 2.321 179.239 176.870 0.081 0.000 1.134 104 L CA 1.321 56.234 54.840 0.122 0.000 0.807 104 L CB -0.225 41.872 42.059 0.063 0.000 0.927 104 L HN 0.843 nan 8.230 nan 0.000 0.447 105 S N -1.417 114.377 115.700 0.156 0.000 2.593 105 S HA 0.039 4.509 4.470 0.000 0.000 0.217 105 S C 1.387 175.956 174.600 -0.052 0.000 0.966 105 S CA 0.136 58.397 58.200 0.101 0.000 0.914 105 S CB 0.307 63.656 63.200 0.248 0.000 0.776 105 S HN 0.244 nan 8.310 nan 0.000 0.523 106 L N 0.061 121.221 121.223 -0.106 0.000 2.902 106 L HA 0.496 4.836 4.340 0.000 0.000 0.254 106 L C 0.385 177.197 176.870 -0.097 0.000 1.115 106 L CA 0.412 55.136 54.840 -0.193 0.000 0.947 106 L CB 0.199 42.061 42.059 -0.329 0.000 1.369 106 L HN 0.126 nan 8.230 nan 0.000 0.538 107 R N -0.402 120.066 120.500 -0.054 0.000 2.445 107 R HA 0.298 4.638 4.340 0.000 0.000 0.308 107 R C -0.435 175.844 176.300 -0.036 0.000 0.961 107 R CA -0.740 55.346 56.100 -0.024 0.000 0.862 107 R CB 1.252 31.548 30.300 -0.006 0.000 1.144 107 R HN 0.026 nan 8.270 nan 0.000 0.447 108 H N 5.386 124.392 119.070 -0.106 0.000 2.928 108 H HA 0.018 4.574 4.556 -0.000 0.000 0.338 108 H C -1.479 173.715 175.328 -0.224 0.000 1.047 108 H CA -1.260 54.687 56.048 -0.169 0.000 1.435 108 H CB 1.379 31.043 29.762 -0.162 0.000 1.428 108 H HN 0.412 nan 8.280 nan 0.000 0.590 109 P HA -0.194 nan 4.420 nan 0.000 0.219 109 P C 1.715 178.912 177.300 -0.173 0.000 1.146 109 P CA 0.637 63.527 63.100 -0.350 0.000 0.808 109 P CB 0.329 31.676 31.700 -0.588 0.000 0.779 110 L N 0.004 121.221 121.223 -0.010 0.000 2.056 110 L HA -0.036 4.304 4.340 0.000 0.000 0.207 110 L C 2.642 179.508 176.870 -0.006 0.000 1.078 110 L CA 1.655 56.511 54.840 0.027 0.000 0.749 110 L CB -0.915 41.163 42.059 0.032 0.000 0.901 110 L HN -0.232 nan 8.230 nan 0.000 0.433 111 R N -1.158 119.343 120.500 0.002 0.000 2.075 111 R HA -0.096 4.244 4.340 0.000 0.000 0.232 111 R C 2.137 178.428 176.300 -0.015 0.000 1.126 111 R CA 1.496 57.586 56.100 -0.018 0.000 0.963 111 R CB -0.686 29.606 30.300 -0.013 0.000 0.858 111 R HN 0.299 nan 8.270 nan 0.000 0.435 112 V N 1.340 121.244 119.914 -0.017 0.000 2.255 112 V HA -0.295 3.825 4.120 0.000 0.000 0.247 112 V C 2.550 178.625 176.094 -0.032 0.000 1.051 112 V CA 2.109 64.399 62.300 -0.018 0.000 1.018 112 V CB -0.837 30.971 31.823 -0.025 0.000 0.641 112 V HN 0.414 nan 8.190 nan 0.000 0.445 113 A N -0.062 122.725 122.820 -0.055 0.000 1.883 113 A HA -0.305 4.015 4.320 0.000 0.000 0.217 113 A C 2.246 179.793 177.584 -0.061 0.000 1.186 113 A CA 2.489 54.479 52.037 -0.079 0.000 0.624 113 A CB -0.539 18.408 19.000 -0.089 0.000 0.822 113 A HN 0.517 nan 8.150 nan 0.000 0.444 114 K N 0.077 120.451 120.400 -0.045 0.000 2.057 114 K HA -0.147 4.173 4.320 0.000 0.000 0.207 114 K C 1.853 178.435 176.600 -0.030 0.000 1.049 114 K CA 1.992 58.254 56.287 -0.041 0.000 0.931 114 K CB -0.270 32.207 32.500 -0.038 0.000 0.714 114 K HN 0.620 nan 8.250 nan 0.000 0.440 115 E N -0.065 120.125 120.200 -0.017 0.000 2.047 115 E HA -0.127 4.223 4.350 0.000 0.000 0.191 115 E C 1.914 178.521 176.600 0.012 0.000 0.987 115 E CA 1.106 57.506 56.400 -0.001 0.000 0.799 115 E CB -0.059 29.647 29.700 0.009 0.000 0.752 115 E HN 0.210 nan 8.360 nan 0.000 0.449 116 I N 1.145 121.721 120.570 0.011 0.000 2.226 116 I HA -0.212 3.958 4.170 0.000 0.000 0.245 116 I C 2.440 178.571 176.117 0.022 0.000 1.100 116 I CA 1.154 62.471 61.300 0.028 0.000 1.374 116 I CB -1.336 36.677 38.000 0.022 0.000 1.057 116 I HN 0.046 nan 8.210 nan 0.000 0.413 117 A N 0.304 123.117 122.820 -0.012 0.000 1.933 117 A HA -0.171 4.149 4.320 0.000 0.000 0.218 117 A C 2.413 179.986 177.584 -0.018 0.000 1.175 117 A CA 2.209 54.236 52.037 -0.016 0.000 0.628 117 A CB -0.987 17.985 19.000 -0.048 0.000 0.814 117 A HN 0.409 nan 8.150 nan 0.000 0.444 118 T N 0.450 114.989 114.554 -0.024 0.000 2.746 118 T HA -0.077 4.273 4.350 0.000 0.000 0.267 118 T C 1.800 176.469 174.700 -0.051 0.000 1.039 118 T CA 1.437 63.511 62.100 -0.043 0.000 1.142 118 T CB -0.359 68.485 68.868 -0.040 0.000 0.866 118 T HN 0.364 nan 8.240 nan 0.000 0.444 119 L N 0.642 121.872 121.223 0.012 0.000 2.083 119 L HA -0.112 4.228 4.340 0.000 0.000 0.209 119 L C 2.459 179.381 176.870 0.088 0.000 1.083 119 L CA 1.465 56.359 54.840 0.090 0.000 0.752 119 L CB -0.423 41.727 42.059 0.151 0.000 0.899 119 L HN 0.263 nan 8.230 nan 0.000 0.433 120 D N -1.389 119.052 120.400 0.069 0.000 2.224 120 D HA -0.179 4.462 4.640 0.000 0.000 0.205 120 D C 2.286 178.587 176.300 0.002 0.000 0.965 120 D CA 0.603 54.650 54.000 0.078 0.000 0.852 120 D CB 0.284 41.148 40.800 0.107 0.000 0.947 120 D HN 0.165 nan 8.370 nan 0.000 0.494 121 Q N -0.141 119.628 119.800 -0.052 0.000 2.046 121 Q HA -0.071 4.269 4.340 0.000 0.000 0.200 121 Q C 2.436 178.315 176.000 -0.202 0.000 0.975 121 Q CA 0.820 56.564 55.803 -0.099 0.000 0.836 121 Q CB -0.191 28.492 28.738 -0.092 0.000 0.896 121 Q HN 0.438 nan 8.270 nan 0.000 0.428 122 L N -1.223 119.783 121.223 -0.361 0.000 2.156 122 L HA -0.038 4.302 4.340 0.000 0.000 0.208 122 L C 0.458 176.773 176.870 -0.924 0.000 1.095 122 L CA 0.694 55.085 54.840 -0.750 0.000 0.770 122 L CB 0.013 41.401 42.059 -1.120 0.000 0.914 122 L HN 0.044 nan 8.230 nan 0.000 0.439 123 F N -0.680 119.246 119.950 -0.041 0.000 2.584 123 F HA 0.354 4.881 4.527 0.000 0.000 0.328 123 F C -2.354 173.440 175.800 -0.010 0.000 1.407 123 F CA -2.271 55.708 58.000 -0.036 0.000 1.145 123 F CB 0.115 39.087 39.000 -0.045 0.000 1.440 123 F HN -0.270 nan 8.300 nan 0.000 0.580 124 P HA -0.019 nan 4.420 nan 0.000 0.261 124 P C 0.070 177.395 177.300 0.042 0.000 1.183 124 P CA 0.837 63.957 63.100 0.033 0.000 0.761 124 P CB 0.344 32.031 31.700 -0.021 0.000 0.785 125 E N 0.897 121.109 120.200 0.021 0.000 2.868 125 E HA -0.264 4.086 4.350 0.000 0.000 0.278 125 E C 0.223 176.911 176.600 0.148 0.000 1.009 125 E CA 0.421 56.720 56.400 -0.168 0.000 0.856 125 E CB -1.285 28.210 29.700 -0.342 0.000 1.428 125 E HN 0.549 nan 8.360 nan 0.000 0.423 126 R N -0.197 120.446 120.500 0.238 0.000 2.565 126 R HA 0.268 4.608 4.340 0.000 0.000 0.347 126 R C 0.309 176.739 176.300 0.216 0.000 1.010 126 R CA -0.206 56.050 56.100 0.260 0.000 1.126 126 R CB 0.805 31.253 30.300 0.247 0.000 1.331 126 R HN 0.011 nan 8.270 nan 0.000 0.552 130 G N 2.122 111.167 108.800 0.409 0.000 2.406 130 G HA2 0.481 4.441 3.960 0.000 0.000 0.251 130 G HA3 0.481 4.441 3.960 0.000 0.000 0.251 130 G C -0.866 174.237 174.900 0.338 0.000 1.271 130 G CA -0.125 45.242 45.100 0.443 0.000 0.859 130 G HN 0.238 nan 8.290 nan 0.000 0.540 131 V N 1.250 121.379 119.914 0.357 0.000 2.841 131 V HA 0.813 4.933 4.120 0.000 0.000 0.310 131 V C -0.110 176.243 176.094 0.430 0.000 1.090 131 V CA -0.092 62.450 62.300 0.404 0.000 0.930 131 V CB 2.331 34.439 31.823 0.476 0.000 1.014 131 V HN 1.329 nan 8.190 nan 0.000 0.425 132 S N 2.151 118.119 115.700 0.445 0.000 2.656 132 S HA 0.432 4.902 4.470 0.000 0.000 0.273 132 S C 0.495 175.220 174.600 0.208 0.000 1.168 132 S CA 0.187 58.515 58.200 0.213 0.000 0.817 132 S CB 1.732 65.010 63.200 0.131 0.000 1.146 132 S HN 1.221 nan 8.310 nan 0.000 0.475 133 S N 0.223 115.843 115.700 -0.132 0.000 2.548 133 S HA 0.553 5.023 4.470 0.000 0.000 0.215 133 S C 1.250 176.005 174.600 0.258 0.000 0.976 133 S CA 0.288 58.525 58.200 0.062 0.000 0.908 133 S CB -0.981 62.105 63.200 -0.189 0.000 0.781 133 S HN 2.418 nan 8.310 nan 0.000 0.519 134 G N 1.859 110.804 108.800 0.243 0.000 2.690 134 G HA2 0.076 4.036 3.960 0.000 0.000 0.686 134 G HA3 0.076 4.036 3.960 0.000 0.000 0.686 134 G C -0.482 174.680 174.900 0.437 0.000 1.277 134 G CA -0.016 45.302 45.100 0.363 0.000 0.799 134 G HN 0.615 nan 8.290 nan 0.000 0.613 135 D N -1.699 118.958 120.400 0.429 0.000 2.480 135 D HA 0.027 4.667 4.640 0.000 0.000 0.276 135 D C 0.621 177.133 176.300 0.353 0.000 1.294 135 D CA -0.304 53.927 54.000 0.384 0.000 0.829 135 D CB 0.078 41.071 40.800 0.321 0.000 1.242 135 D HN 0.486 nan 8.370 nan 0.000 0.513 136 R N 1.938 122.590 120.500 0.253 0.000 2.325 136 R HA 0.280 4.620 4.340 0.000 0.000 0.323 136 R C 0.939 177.393 176.300 0.256 0.000 1.177 136 R CA -0.303 55.828 56.100 0.051 0.000 1.018 136 R CB 0.702 30.886 30.300 -0.193 0.000 1.070 136 R HN 0.070 nan 8.270 nan 0.000 0.495 137 R N 1.831 122.439 120.500 0.180 0.000 2.105 137 R HA -0.149 4.191 4.340 0.000 0.000 0.239 137 R C 1.810 178.200 176.300 0.150 0.000 1.135 137 R CA 1.737 57.898 56.100 0.102 0.000 0.967 137 R CB -0.679 29.579 30.300 -0.070 0.000 0.861 137 R HN 0.562 nan 8.270 nan 0.000 0.442 138 A N 1.505 124.379 122.820 0.090 0.000 2.019 138 A HA -0.167 4.153 4.320 0.000 0.000 0.219 138 A C 1.552 179.169 177.584 0.056 0.000 1.164 138 A CA 1.727 53.797 52.037 0.056 0.000 0.644 138 A CB -0.263 18.749 19.000 0.019 0.000 0.805 138 A HN 0.171 nan 8.150 nan 0.000 0.449 139 D N -0.751 119.682 120.400 0.055 0.000 2.103 139 D HA -0.070 4.570 4.640 0.000 0.000 0.199 139 D C 1.543 177.830 176.300 -0.022 0.000 0.978 139 D CA 0.953 54.942 54.000 -0.020 0.000 0.829 139 D CB -0.513 40.230 40.800 -0.095 0.000 0.981 139 D HN 0.442 nan 8.370 nan 0.000 0.464 140 F N 1.509 121.475 119.950 0.026 0.000 2.063 140 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 140 F C 2.347 178.168 175.800 0.034 0.000 1.109 140 F CA 1.282 59.313 58.000 0.051 0.000 1.212 140 F CB -0.197 38.859 39.000 0.093 0.000 0.973 140 F HN -0.121 nan 8.300 nan 0.000 0.480 141 K N -0.142 120.381 120.400 0.204 0.000 2.148 141 K HA 0.002 4.322 4.320 0.000 0.000 0.204 141 K C 2.203 178.842 176.600 0.065 0.000 1.050 141 K CA 1.125 57.481 56.287 0.114 0.000 0.942 141 K CB -0.740 31.807 32.500 0.080 0.000 0.724 141 K HN 0.284 nan 8.250 nan 0.000 0.446 142 A N 0.736 123.582 122.820 0.044 0.000 2.016 142 A HA 0.010 4.330 4.320 0.000 0.000 0.217 142 A C 1.971 179.560 177.584 0.007 0.000 1.162 142 A CA 0.765 52.812 52.037 0.016 0.000 0.662 142 A CB -0.216 18.784 19.000 0.000 0.000 0.812 142 A HN 0.164 nan 8.150 nan 0.000 0.450 143 L N -1.211 120.013 121.223 0.002 0.000 2.607 143 L HA 0.238 4.578 4.340 0.000 0.000 0.228 143 L C 1.464 178.343 176.870 0.015 0.000 1.123 143 L CA 0.444 55.277 54.840 -0.012 0.000 0.890 143 L CB 0.001 42.024 42.059 -0.061 0.000 1.103 143 L HN 0.513 nan 8.230 nan 0.000 0.468 144 G N 1.068 109.894 108.800 0.043 0.000 2.221 144 G HA2 -0.232 3.728 3.960 0.000 0.000 0.265 144 G HA3 -0.232 3.728 3.960 0.000 0.000 0.265 144 G C -0.087 174.864 174.900 0.086 0.000 1.041 144 G CA 0.170 45.306 45.100 0.061 0.000 0.807 144 G HN 0.132 nan 8.290 nan 0.000 0.502 145 V N 0.210 120.199 119.914 0.126 0.000 2.513 145 V HA 0.689 4.809 4.120 0.000 0.000 0.299 145 V C 0.890 177.180 176.094 0.326 0.000 1.035 145 V CA -0.091 62.321 62.300 0.185 0.000 0.889 145 V CB 1.858 33.753 31.823 0.120 0.000 0.988 145 V HN 0.650 nan 8.190 nan 0.000 0.440 146 S N 2.195 118.043 115.700 0.247 0.000 2.488 146 S HA 0.098 4.568 4.470 0.000 0.000 0.278 146 S C 1.052 175.774 174.600 0.203 0.000 1.259 146 S CA -0.038 58.281 58.200 0.198 0.000 1.061 146 S CB 0.109 63.374 63.200 0.109 0.000 0.910 146 S HN 0.885 nan 8.310 nan 0.000 0.491 147 H N 3.677 122.692 119.070 -0.093 0.000 2.357 147 H HA -0.009 4.547 4.556 0.000 0.000 0.301 147 H C 1.858 177.020 175.328 -0.276 0.000 1.082 147 H CA 2.333 58.040 56.048 -0.568 0.000 1.342 147 H CB -0.042 29.302 29.762 -0.696 0.000 1.389 147 H HN 0.846 nan 8.280 nan 0.000 0.511 148 E N -0.436 119.673 120.200 -0.151 0.000 2.085 148 E HA -0.155 4.195 4.350 0.000 0.000 0.194 148 E C 1.115 177.631 176.600 -0.139 0.000 0.994 148 E CA 1.835 58.148 56.400 -0.145 0.000 0.801 148 E CB 0.012 29.695 29.700 -0.029 0.000 0.743 148 E HN 0.696 nan 8.360 nan 0.000 0.453 149 T N -1.250 113.264 114.554 -0.066 0.000 3.206 149 T HA 0.124 4.474 4.350 0.000 0.000 0.253 149 T C 1.347 176.050 174.700 0.005 0.000 1.042 149 T CA -0.170 61.918 62.100 -0.020 0.000 0.931 149 T CB -0.078 68.804 68.868 0.022 0.000 1.029 149 T HN 0.234 nan 8.240 nan 0.000 0.564 150 R N 1.174 121.654 120.500 -0.033 0.000 2.152 150 R HA 0.037 4.377 4.340 0.000 0.000 0.232 150 R C 2.336 178.683 176.300 0.078 0.000 1.117 150 R CA 1.484 57.630 56.100 0.076 0.000 0.981 150 R CB -1.207 29.133 30.300 0.067 0.000 0.870 150 R HN 0.378 nan 8.270 nan 0.000 0.451 151 G N 1.309 110.105 108.800 -0.007 0.000 2.408 151 G HA2 -0.314 3.646 3.960 0.000 0.000 0.217 151 G HA3 -0.314 3.646 3.960 0.000 0.000 0.217 151 G C 1.388 176.306 174.900 0.030 0.000 1.150 151 G CA 0.753 45.844 45.100 -0.015 0.000 0.776 151 G HN 0.440 nan 8.290 nan 0.000 0.542 152 E N 0.685 120.902 120.200 0.028 0.000 2.107 152 E HA -0.018 4.332 4.350 0.000 0.000 0.191 152 E C 2.265 178.904 176.600 0.066 0.000 0.982 152 E CA 1.126 57.548 56.400 0.038 0.000 0.809 152 E CB -0.270 29.449 29.700 0.032 0.000 0.756 152 E HN 0.400 nan 8.360 nan 0.000 0.459 153 K N -0.874 119.578 120.400 0.086 0.000 2.097 153 K HA -0.140 4.180 4.320 0.000 0.000 0.206 153 K C 1.987 178.650 176.600 0.105 0.000 1.049 153 K CA 1.191 57.530 56.287 0.088 0.000 0.933 153 K CB -0.321 32.240 32.500 0.101 0.000 0.717 153 K HN 0.208 nan 8.250 nan 0.000 0.442 154 F N 1.646 121.595 119.950 -0.001 0.000 2.102 154 F HA -0.170 4.357 4.527 0.000 0.000 0.298 154 F C 2.177 177.988 175.800 0.019 0.000 1.105 154 F CA 1.483 59.482 58.000 -0.002 0.000 1.239 154 F CB -0.010 38.953 39.000 -0.062 0.000 0.991 154 F HN -0.081 nan 8.300 nan 0.000 0.474 155 R N -0.152 120.364 120.500 0.027 0.000 2.081 155 R HA -0.199 4.141 4.340 0.000 0.000 0.235 155 R C 2.184 178.540 176.300 0.093 0.000 1.131 155 R CA 1.714 57.828 56.100 0.023 0.000 0.960 155 R CB -0.462 29.857 30.300 0.031 0.000 0.856 155 R HN 0.322 nan 8.270 nan 0.000 0.436 156 E N 0.627 120.865 120.200 0.063 0.000 2.031 156 E HA -0.146 4.204 4.350 0.000 0.000 0.193 156 E C 1.834 178.467 176.600 0.055 0.000 0.994 156 E CA 1.605 58.050 56.400 0.074 0.000 0.800 156 E CB -0.163 29.574 29.700 0.061 0.000 0.752 156 E HN 0.312 nan 8.360 nan 0.000 0.447 157 A N -0.073 122.729 122.820 -0.031 0.000 1.940 157 A HA -0.170 4.150 4.320 0.000 0.000 0.219 157 A C 2.202 179.736 177.584 -0.082 0.000 1.176 157 A CA 1.524 53.494 52.037 -0.113 0.000 0.631 157 A CB -1.008 17.891 19.000 -0.168 0.000 0.814 157 A HN 0.493 nan 8.150 nan 0.000 0.446 158 F N 0.827 120.627 119.950 -0.249 0.000 2.134 158 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 158 F C 2.522 178.317 175.800 -0.007 0.000 1.097 158 F CA 1.161 59.050 58.000 -0.186 0.000 1.264 158 F CB -0.373 38.491 39.000 -0.225 0.000 1.001 158 F HN 0.258 nan 8.300 nan 0.000 0.479 159 A N -0.422 122.476 122.820 0.131 0.000 1.858 159 A HA -0.263 4.057 4.320 0.000 0.000 0.216 159 A C 2.223 179.836 177.584 0.048 0.000 1.190 159 A CA 1.737 53.831 52.037 0.095 0.000 0.617 159 A CB -1.786 17.302 19.000 0.145 0.000 0.827 159 A HN 0.639 nan 8.150 nan 0.000 0.443 160 Y N -0.332 119.925 120.300 -0.071 0.000 2.128 160 Y HA -0.253 4.297 4.550 0.001 0.000 0.284 160 Y C 2.210 178.034 175.900 -0.126 0.000 1.154 160 Y CA 1.611 59.666 58.100 -0.076 0.000 1.149 160 Y CB -0.159 38.255 38.460 -0.076 0.000 0.976 160 Y HN 0.309 nan 8.280 nan 0.000 0.505 161 L N 0.969 122.232 121.223 0.066 0.000 2.013 161 L HA -0.265 4.075 4.340 0.000 0.000 0.212 161 L C 2.018 178.783 176.870 -0.175 0.000 1.073 161 L CA 2.161 56.945 54.840 -0.094 0.000 0.753 161 L CB -0.689 41.233 42.059 -0.230 0.000 0.890 161 L HN 0.290 nan 8.230 nan 0.000 0.432 162 E N -0.953 119.111 120.200 -0.227 0.000 2.285 162 E HA -0.188 4.162 4.350 0.000 0.000 0.194 162 E C 1.956 178.542 176.600 -0.023 0.000 0.997 162 E CA 0.839 57.158 56.400 -0.136 0.000 0.845 162 E CB 0.086 29.706 29.700 -0.134 0.000 0.782 162 E HN 0.639 nan 8.360 nan 0.000 0.491 163 E N 0.761 120.941 120.200 -0.032 0.000 2.006 163 E HA -0.169 4.181 4.350 0.000 0.000 0.192 163 E C 2.001 178.567 176.600 -0.056 0.000 0.993 163 E CA 0.621 57.004 56.400 -0.029 0.000 0.808 163 E CB 0.001 29.660 29.700 -0.069 0.000 0.764 163 E HN 0.047 nan 8.360 nan 0.000 0.449 164 I N 0.886 121.428 120.570 -0.047 0.000 2.361 164 I HA -0.220 3.950 4.170 0.000 0.000 0.251 164 I C 1.896 177.930 176.117 -0.138 0.000 1.133 164 I CA 1.148 62.422 61.300 -0.044 0.000 1.413 164 I CB -0.032 38.038 38.000 0.116 0.000 1.073 164 I HN 0.169 nan 8.210 nan 0.000 0.424 165 L N -1.447 119.609 121.223 -0.279 0.000 2.156 165 L HA -0.173 4.167 4.340 0.000 0.000 0.208 165 L C 1.382 177.941 176.870 -0.518 0.000 1.095 165 L CA 1.339 55.852 54.840 -0.544 0.000 0.770 165 L CB -0.193 41.234 42.059 -1.053 0.000 0.914 165 L HN 0.293 nan 8.230 nan 0.000 0.439 166 Y N -2.087 118.193 120.300 -0.035 0.000 2.471 166 Y HA 0.221 4.771 4.550 -0.000 0.000 0.249 166 Y C 0.518 176.400 175.900 -0.031 0.000 1.116 166 Y CA -0.627 57.454 58.100 -0.032 0.000 1.240 166 Y CB 0.754 39.194 38.460 -0.034 0.000 1.251 166 Y HN -0.156 nan 8.280 nan 0.000 0.527 167 K N 1.677 122.117 120.400 0.068 0.000 2.185 167 K HA 0.249 4.569 4.320 0.000 0.000 0.269 167 K C -0.727 175.870 176.600 -0.006 0.000 0.987 167 K CA -0.536 55.774 56.287 0.038 0.000 0.865 167 K CB 0.614 33.128 32.500 0.024 0.000 1.090 167 K HN -0.017 nan 8.250 nan 0.000 0.450 168 N N 2.959 121.672 118.700 0.022 0.000 2.497 168 N HA 0.110 4.850 4.740 0.000 0.000 0.271 168 N C -0.489 175.083 175.510 0.103 0.000 1.142 168 N CA -0.003 53.056 53.050 0.016 0.000 0.965 168 N CB 0.111 38.662 38.487 0.106 0.000 1.077 168 N HN 0.512 nan 8.380 nan 0.000 0.462 169 F N -0.583 119.344 119.950 -0.038 0.000 2.694 169 F HA -0.197 4.330 4.527 0.000 0.000 0.215 169 F C -1.417 174.340 175.800 -0.072 0.000 1.032 169 F CA -0.350 57.612 58.000 -0.063 0.000 0.871 169 F CB -1.573 37.381 39.000 -0.075 0.000 0.776 169 F HN 0.389 nan 8.300 nan 0.000 0.850 170 P HA 0.182 nan 4.420 nan 0.000 0.274 170 P C -0.269 177.032 177.300 0.002 0.000 1.256 170 P CA -0.340 62.760 63.100 -0.000 0.000 0.795 170 P CB 1.552 33.223 31.700 -0.048 0.000 1.038 171 S N 0.457 116.171 115.700 0.022 0.000 2.594 171 S HA 0.552 5.022 4.470 0.000 0.000 0.322 171 S C -0.473 174.137 174.600 0.018 0.000 1.085 171 S CA -0.635 57.620 58.200 0.092 0.000 1.116 171 S CB -0.774 62.536 63.200 0.184 0.000 0.979 171 S HN 0.225 nan 8.310 nan 0.000 0.465 172 I N 5.242 125.790 120.570 -0.038 0.000 2.418 172 I HA 0.402 4.572 4.170 0.000 0.000 0.287 172 I C -0.733 175.319 176.117 -0.109 0.000 1.008 172 I CA -0.609 60.600 61.300 -0.152 0.000 1.104 172 I CB 1.831 39.589 38.000 -0.403 0.000 1.264 172 I HN 0.478 nan 8.210 nan 0.000 0.438 173 Q N 5.227 124.983 119.800 -0.073 0.000 2.558 173 Q HA 0.464 4.804 4.340 0.000 0.000 0.252 173 Q C -1.018 174.981 176.000 -0.002 0.000 1.015 173 Q CA -0.447 55.339 55.803 -0.028 0.000 0.720 173 Q CB 1.926 30.654 28.738 -0.015 0.000 1.215 173 Q HN 0.553 nan 8.270 nan 0.000 0.500 174 S N 0.956 116.674 115.700 0.029 0.000 2.600 174 S HA 0.426 4.896 4.470 0.000 0.000 0.300 174 S C 1.042 175.707 174.600 0.108 0.000 1.087 174 S CA 0.171 58.422 58.200 0.085 0.000 0.965 174 S CB 1.543 64.844 63.200 0.167 0.000 1.089 174 S HN 0.570 nan 8.310 nan 0.000 0.496 175 T N 1.718 116.330 114.554 0.097 0.000 2.946 175 T HA -0.024 4.326 4.350 0.000 0.000 0.271 175 T C 1.519 176.284 174.700 0.108 0.000 1.104 175 T CA 1.172 63.324 62.100 0.087 0.000 1.114 175 T CB -0.568 68.341 68.868 0.067 0.000 0.867 175 T HN 0.548 nan 8.240 nan 0.000 0.513 176 L N 0.227 121.540 121.223 0.151 0.000 2.529 176 L HA 0.473 4.813 4.340 0.000 0.000 0.223 176 L C 1.445 178.517 176.870 0.337 0.000 1.113 176 L CA 0.203 55.140 54.840 0.162 0.000 0.861 176 L CB -0.248 41.782 42.059 -0.049 0.000 1.012 176 L HN 0.660 nan 8.230 nan 0.000 0.461 177 G N 0.050 109.042 108.800 0.321 0.000 2.369 177 G HA2 0.043 4.003 3.960 0.000 0.000 0.307 177 G HA3 0.043 4.003 3.960 0.000 0.000 0.307 177 G C -1.838 173.196 174.900 0.223 0.000 1.327 177 G CA -0.761 44.508 45.100 0.282 0.000 0.963 177 G HN -0.050 nan 8.290 nan 0.000 0.590 178 E N -1.008 119.275 120.200 0.138 0.000 2.248 178 E HA 0.649 4.999 4.350 0.000 0.000 0.267 178 E C -1.169 175.462 176.600 0.051 0.000 0.877 178 E CA -0.856 55.579 56.400 0.057 0.000 0.759 178 E CB 2.314 32.043 29.700 0.049 0.000 1.182 178 E HN 0.512 nan 8.360 nan 0.000 0.418 179 V N 4.013 123.923 119.914 -0.006 0.000 2.378 179 V HA 0.349 4.469 4.120 0.000 0.000 0.288 179 V C -1.064 175.082 176.094 0.087 0.000 1.016 179 V CA -0.669 61.640 62.300 0.016 0.000 0.840 179 V CB 1.121 32.911 31.823 -0.054 0.000 0.994 179 V HN 0.716 nan 8.190 nan 0.000 0.431 180 H N 2.931 122.009 119.070 0.013 0.000 3.198 180 H HA 0.580 5.136 4.556 -0.000 0.000 0.317 180 H C 0.426 175.790 175.328 0.060 0.000 1.178 180 H CA 0.740 56.806 56.048 0.031 0.000 1.609 180 H CB 1.034 30.805 29.762 0.015 0.000 1.819 180 H HN 0.785 nan 8.280 nan 0.000 0.533 181 G N 2.449 111.165 108.800 -0.140 0.000 2.612 181 G HA2 -0.061 3.899 3.960 0.000 0.000 0.200 181 G HA3 -0.061 3.899 3.960 0.000 0.000 0.200 181 G C 0.366 175.395 174.900 0.215 0.000 1.053 181 G CA -0.155 44.947 45.100 0.004 0.000 0.707 181 G HN 0.950 nan 8.290 nan 0.000 0.497 182 A N -0.115 122.780 122.820 0.125 0.000 2.247 182 A HA 0.842 5.162 4.320 0.000 0.000 0.313 182 A C -0.104 177.371 177.584 -0.181 0.000 1.109 182 A CA 0.489 52.562 52.037 0.059 0.000 0.890 182 A CB 1.159 20.166 19.000 0.012 0.000 1.239 182 A HN 1.148 nan 8.150 nan 0.000 0.506 183 N N -1.774 116.689 118.700 -0.394 0.000 2.331 183 N HA 0.454 5.194 4.740 0.000 0.000 0.280 183 N C -1.747 173.557 175.510 -0.342 0.000 1.155 183 N CA -0.546 52.119 53.050 -0.641 0.000 0.822 183 N CB 1.378 38.948 38.487 -1.527 0.000 1.619 183 N HN 0.570 nan 8.380 nan 0.000 0.476 184 L N 3.257 124.323 121.223 -0.262 0.000 2.281 184 L HA 0.626 4.966 4.340 0.000 0.000 0.285 184 L C -0.831 175.946 176.870 -0.155 0.000 1.074 184 L CA -0.477 54.265 54.840 -0.162 0.000 0.817 184 L CB 0.636 42.623 42.059 -0.119 0.000 1.168 184 L HN 0.405 nan 8.230 nan 0.000 0.434 185 V N 4.359 124.203 119.914 -0.118 0.000 2.680 185 V HA 0.811 4.931 4.120 0.000 0.000 0.309 185 V C -2.462 173.591 176.094 -0.068 0.000 1.052 185 V CA -1.531 60.717 62.300 -0.087 0.000 0.908 185 V CB 1.244 33.023 31.823 -0.074 0.000 1.001 185 V HN 0.759 nan 8.190 nan 0.000 0.431 186 P HA 0.476 nan 4.420 nan 0.000 0.293 186 P C -1.179 176.089 177.300 -0.054 0.000 1.304 186 P CA -0.427 62.642 63.100 -0.053 0.000 0.767 186 P CB 0.890 32.563 31.700 -0.046 0.000 1.247 187 K N -0.024 120.354 120.400 -0.037 0.000 2.156 187 K HA 0.468 4.788 4.320 0.000 0.000 0.250 187 K C -2.293 174.314 176.600 0.012 0.000 0.955 187 K CA -2.293 53.981 56.287 -0.021 0.000 0.855 187 K CB 0.530 33.031 32.500 0.002 0.000 1.101 187 K HN 0.359 nan 8.250 nan 0.000 0.434 188 P HA 0.016 nan 4.420 nan 0.000 0.271 188 P C 0.600 177.962 177.300 0.103 0.000 1.216 188 P CA 0.107 63.262 63.100 0.091 0.000 0.776 188 P CB 0.981 32.781 31.700 0.167 0.000 0.881 189 S N 1.904 117.650 115.700 0.078 0.000 2.383 189 S HA -0.085 4.385 4.470 0.000 0.000 0.227 189 S C 0.708 175.359 174.600 0.085 0.000 1.026 189 S CA 1.319 59.556 58.200 0.062 0.000 0.981 189 S CB -0.223 62.997 63.200 0.034 0.000 0.818 189 S HN 0.414 nan 8.310 nan 0.000 0.472 190 K N 0.278 120.755 120.400 0.127 0.000 2.340 190 K HA 0.538 4.858 4.320 0.000 0.000 0.244 190 K C -0.544 176.185 176.600 0.215 0.000 0.973 190 K CA -0.884 55.492 56.287 0.148 0.000 0.828 190 K CB 1.122 33.744 32.500 0.203 0.000 1.226 190 K HN -0.025 nan 8.250 nan 0.000 0.437 191 R N 0.383 120.944 120.500 0.101 0.000 2.587 191 R HA 0.008 4.348 4.340 0.000 0.000 0.268 191 R C -0.931 175.586 176.300 0.361 0.000 0.978 191 R CA 0.368 56.501 56.100 0.055 0.000 1.097 191 R CB 0.168 30.311 30.300 -0.262 0.000 0.917 191 R HN 0.281 nan 8.270 nan 0.000 0.414 192 V N 7.711 127.872 119.914 0.412 0.000 2.370 192 V HA 0.297 4.417 4.120 0.000 0.000 0.279 192 V C -2.052 174.144 176.094 0.171 0.000 1.029 192 V CA -2.051 60.438 62.300 0.314 0.000 0.870 192 V CB 1.660 33.636 31.823 0.254 0.000 0.984 192 V HN 0.788 nan 8.190 nan 0.000 0.451 193 P HA 0.177 nan 4.420 nan 0.000 0.263 193 P C -0.425 176.546 177.300 -0.548 0.000 1.195 193 P CA 0.331 63.135 63.100 -0.493 0.000 0.762 193 P CB 0.262 31.578 31.700 -0.639 0.000 0.799 194 T N 4.255 118.466 114.554 -0.572 0.000 2.841 194 T HA 0.579 4.929 4.350 0.000 0.000 0.285 194 T C -0.646 173.827 174.700 -0.379 0.000 0.991 194 T CA -0.200 61.713 62.100 -0.312 0.000 0.966 194 T CB 0.353 69.279 68.868 0.097 0.000 0.962 194 T HN 0.075 nan 8.240 nan 0.000 0.438 195 F N 2.715 122.831 119.950 0.275 0.000 2.507 195 F HA 0.535 5.062 4.527 0.000 0.000 0.325 195 F C 0.138 176.084 175.800 0.244 0.000 1.116 195 F CA -1.507 56.626 58.000 0.222 0.000 0.930 195 F CB 1.259 40.341 39.000 0.136 0.000 1.146 195 F HN 0.241 nan 8.300 nan 0.000 0.447 196 I N 2.150 122.975 120.570 0.426 0.000 2.416 196 I HA 0.165 4.335 4.170 0.000 0.000 0.288 196 I C 0.474 176.698 176.117 0.178 0.000 1.051 196 I CA -0.157 61.331 61.300 0.314 0.000 1.375 196 I CB 0.722 38.879 38.000 0.261 0.000 1.407 196 I HN 0.590 nan 8.210 nan 0.000 0.516 197 T N 2.447 117.056 114.554 0.092 0.000 2.823 197 T HA 0.700 5.050 4.350 0.000 0.000 0.279 197 T C 0.410 175.046 174.700 -0.107 0.000 0.998 197 T CA 0.201 62.266 62.100 -0.059 0.000 0.994 197 T CB 1.771 70.625 68.868 -0.022 0.000 0.960 197 T HN 1.201 nan 8.240 nan 0.000 0.448 198 G N 2.572 111.222 108.800 -0.250 0.000 2.569 198 G HA2 -0.245 3.715 3.960 0.000 0.000 0.259 198 G HA3 -0.245 3.715 3.960 0.000 0.000 0.259 198 G C 0.085 175.110 174.900 0.208 0.000 1.263 198 G CA 0.364 45.419 45.100 -0.075 0.000 0.928 198 G HN 0.720 nan 8.290 nan 0.000 0.572 199 F N 1.174 121.223 119.950 0.164 0.000 2.619 199 F HA 0.298 4.825 4.527 -0.000 0.000 0.293 199 F C 2.290 178.030 175.800 -0.100 0.000 1.119 199 F CA 1.356 59.390 58.000 0.057 0.000 1.445 199 F CB 0.060 39.210 39.000 0.250 0.000 1.119 199 F HN 0.629 nan 8.300 nan 0.000 0.573 200 S N 1.474 117.167 115.700 -0.010 0.000 3.614 200 S HA -0.279 4.191 4.470 0.000 0.000 0.360 200 S C 0.482 174.889 174.600 -0.322 0.000 1.023 200 S CA 0.587 58.566 58.200 -0.368 0.000 1.114 200 S CB -1.408 61.185 63.200 -1.011 0.000 0.907 200 S HN 0.565 nan 8.310 nan 0.000 0.470 201 Q N -2.769 116.998 119.800 -0.055 0.000 2.481 201 Q HA -0.213 4.127 4.340 0.000 0.000 0.258 201 Q C 0.154 176.131 176.000 -0.038 0.000 0.961 201 Q CA 1.606 57.384 55.803 -0.042 0.000 1.121 201 Q CB -1.002 27.672 28.738 -0.108 0.000 1.503 201 Q HN 0.820 nan 8.270 nan 0.000 0.544 202 Q N 0.421 120.241 119.800 0.033 0.000 2.240 202 Q HA 0.535 4.875 4.340 0.000 0.000 0.260 202 Q C 0.614 176.798 176.000 0.307 0.000 1.018 202 Q CA -0.530 55.296 55.803 0.038 0.000 0.898 202 Q CB 0.817 29.479 28.738 -0.127 0.000 1.301 202 Q HN 0.370 nan 8.270 nan 0.000 0.469 206 W N 1.527 122.736 121.300 -0.152 0.000 2.333 206 W HA -0.169 4.491 4.660 0.000 0.000 0.316 206 W C 1.727 178.317 176.519 0.119 0.000 1.215 206 W CA 2.710 60.078 57.345 0.038 0.000 1.278 206 W CB -0.187 29.332 29.460 0.098 0.000 1.154 206 W HN 0.272 nan 8.180 nan 0.000 0.486 207 F N -0.813 119.402 119.950 0.441 0.000 2.804 207 F HA 0.442 4.969 4.527 0.000 0.000 0.303 207 F C 1.555 177.529 175.800 0.290 0.000 1.154 207 F CA 0.416 58.581 58.000 0.273 0.000 1.401 207 F CB -1.458 37.613 39.000 0.118 0.000 1.106 207 F HN -0.092 nan 8.300 nan 0.000 0.568 208 A N 0.512 123.403 122.820 0.119 0.000 1.984 208 A HA 0.006 4.326 4.320 0.000 0.000 0.214 208 A C 2.272 179.951 177.584 0.158 0.000 1.173 208 A CA 0.970 53.106 52.037 0.166 0.000 0.673 208 A CB -0.511 18.519 19.000 0.050 0.000 0.830 208 A HN 0.498 nan 8.150 nan 0.000 0.453 209 E N -0.696 119.450 120.200 -0.090 0.000 2.086 209 E HA -0.041 4.309 4.350 0.000 0.000 0.190 209 E C -0.079 176.241 176.600 -0.466 0.000 0.975 209 E CA 0.335 56.502 56.400 -0.388 0.000 0.813 209 E CB -0.009 29.134 29.700 -0.930 0.000 0.768 209 E HN 0.758 nan 8.360 nan 0.000 0.457 210 H N -1.175 117.662 119.070 -0.388 0.000 2.529 210 H HA 0.588 5.144 4.556 -0.000 0.000 0.348 210 H C 0.126 175.376 175.328 -0.130 0.000 1.152 210 H CA -0.059 55.721 56.048 -0.446 0.000 1.202 210 H CB 2.012 30.973 29.762 -1.335 0.000 1.562 210 H HN 0.376 nan 8.280 nan 0.000 0.515 211 G N 1.527 110.470 108.800 0.239 0.000 2.710 211 G HA2 -0.206 3.754 3.960 0.000 0.000 0.668 211 G HA3 -0.206 3.754 3.960 0.000 0.000 0.668 211 G C -0.279 174.765 174.900 0.241 0.000 1.320 211 G CA -0.097 45.201 45.100 0.330 0.000 0.860 211 G HN 0.674 nan 8.290 nan 0.000 0.538 212 D N 0.615 121.155 120.400 0.234 0.000 2.433 212 D HA 0.427 5.067 4.640 0.000 0.000 0.211 212 D C 1.147 177.698 176.300 0.419 0.000 1.114 212 D CA 1.382 55.520 54.000 0.231 0.000 0.837 212 D CB 1.192 42.057 40.800 0.108 0.000 0.984 212 D HN 1.270 nan 8.370 nan 0.000 0.505 213 G N -0.111 109.059 108.800 0.617 0.000 2.342 213 G HA2 0.308 4.268 3.960 0.000 0.000 0.297 213 G HA3 0.308 4.268 3.960 0.000 0.000 0.297 213 G C -2.352 172.859 174.900 0.519 0.000 1.313 213 G CA -0.827 44.676 45.100 0.673 0.000 0.830 213 G HN 0.008 nan 8.290 nan 0.000 0.506 217 Y N 2.242 122.027 120.300 -0.858 0.000 2.326 217 Y HA 0.446 4.996 4.550 0.000 0.000 0.324 217 Y C -2.024 173.711 175.900 -0.275 0.000 1.291 217 Y CA -2.281 55.496 58.100 -0.539 0.000 1.348 217 Y CB 0.152 38.248 38.460 -0.607 0.000 1.294 217 Y HN 0.167 nan 8.280 nan 0.000 0.525 218 P HA 0.015 nan 4.420 nan 0.000 0.256 218 P C -0.749 176.577 177.300 0.044 0.000 1.189 218 P CA 0.501 63.577 63.100 -0.040 0.000 0.808 218 P CB 0.314 31.970 31.700 -0.074 0.000 0.793 219 R N 1.569 122.152 120.500 0.137 0.000 2.807 219 R HA 0.441 4.781 4.340 0.000 0.000 0.276 219 R C 0.242 176.720 176.300 0.297 0.000 0.979 219 R CA -0.945 55.287 56.100 0.220 0.000 0.928 219 R CB 1.261 31.735 30.300 0.289 0.000 1.191 219 R HN 0.410 nan 8.270 nan 0.000 0.471 220 S N 0.977 116.824 115.700 0.245 0.000 2.573 220 S HA 0.089 4.559 4.470 0.000 0.000 0.277 220 S C -1.632 173.023 174.600 0.093 0.000 1.346 220 S CA -0.691 57.621 58.200 0.187 0.000 1.034 220 S CB 0.706 63.908 63.200 0.003 0.000 0.879 220 S HN 0.293 nan 8.310 nan 0.000 0.528 221 P HA -0.119 nan 4.420 nan 0.000 0.215 221 P C 1.660 178.909 177.300 -0.085 0.000 1.157 221 P CA 0.753 63.712 63.100 -0.236 0.000 0.874 221 P CB -0.140 31.238 31.700 -0.537 0.000 0.790 222 V N -0.704 119.136 119.914 -0.123 0.000 2.287 222 V HA -0.285 3.835 4.120 0.000 0.000 0.248 222 V C 2.130 178.252 176.094 0.047 0.000 1.053 222 V CA 2.023 64.276 62.300 -0.078 0.000 1.027 222 V CB -1.387 30.349 31.823 -0.146 0.000 0.646 222 V HN 0.293 nan 8.190 nan 0.000 0.447 223 H N -1.811 117.289 119.070 0.051 0.000 2.547 223 H HA -0.079 4.477 4.556 0.000 0.000 0.272 223 H C 2.207 177.596 175.328 0.102 0.000 0.989 223 H CA 0.775 56.870 56.048 0.080 0.000 1.214 223 H CB 0.452 30.271 29.762 0.094 0.000 1.389 223 H HN 0.356 nan 8.280 nan 0.000 0.577 224 Q N 0.043 119.962 119.800 0.198 0.000 2.402 224 Q HA 0.185 4.525 4.340 0.000 0.000 0.231 224 Q C 2.226 178.239 176.000 0.022 0.000 0.888 224 Q CA 0.663 56.542 55.803 0.127 0.000 0.938 224 Q CB 0.279 29.108 28.738 0.152 0.000 1.086 224 Q HN 0.352 nan 8.270 nan 0.000 0.543 225 A N 0.153 122.992 122.820 0.032 0.000 1.917 225 A HA -0.128 4.192 4.320 0.000 0.000 0.219 225 A C 2.121 179.724 177.584 0.032 0.000 1.182 225 A CA 1.828 53.869 52.037 0.007 0.000 0.633 225 A CB -1.380 17.628 19.000 0.013 0.000 0.819 225 A HN 0.522 nan 8.150 nan 0.000 0.448 226 G N -0.630 108.210 108.800 0.067 0.000 2.433 226 G HA2 -0.007 3.953 3.960 0.000 0.000 0.216 226 G HA3 -0.007 3.953 3.960 0.000 0.000 0.216 226 G C 1.792 176.761 174.900 0.116 0.000 1.186 226 G CA 1.540 46.692 45.100 0.087 0.000 0.779 226 G HN 0.857 nan 8.290 nan 0.000 0.543 227 A N 0.697 123.600 122.820 0.139 0.000 1.940 227 A HA 0.001 4.321 4.320 0.000 0.000 0.219 227 A C 2.419 180.185 177.584 0.303 0.000 1.176 227 A CA 1.411 53.588 52.037 0.234 0.000 0.631 227 A CB -0.370 18.786 19.000 0.261 0.000 0.814 227 A HN 0.405 nan 8.150 nan 0.000 0.446 228 I N -0.487 120.151 120.570 0.113 0.000 2.179 228 I HA -0.200 3.970 4.170 0.000 0.000 0.242 228 I C 2.726 179.007 176.117 0.274 0.000 1.088 228 I CA 1.178 62.555 61.300 0.128 0.000 1.357 228 I CB -0.695 37.175 38.000 -0.216 0.000 1.051 228 I HN 0.399 nan 8.210 nan 0.000 0.409 229 G N -0.109 108.784 108.800 0.154 0.000 2.418 229 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 229 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 229 G C 1.575 176.546 174.900 0.118 0.000 1.158 229 G CA 0.412 45.584 45.100 0.120 0.000 0.771 229 G HN 0.382 nan 8.290 nan 0.000 0.545 230 Q N -1.086 118.799 119.800 0.142 0.000 2.061 230 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 230 Q C 2.210 178.278 176.000 0.113 0.000 0.984 230 Q CA 1.569 57.437 55.803 0.107 0.000 0.846 230 Q CB -0.298 28.511 28.738 0.119 0.000 0.902 230 Q HN 0.663 nan 8.270 nan 0.000 0.421 231 W N 1.486 122.795 121.300 0.015 0.000 2.335 231 W HA -0.173 4.487 4.660 0.000 0.000 0.311 231 W C 1.778 178.305 176.519 0.012 0.000 1.213 231 W CA 1.411 58.744 57.345 -0.020 0.000 1.274 231 W CB -0.112 29.410 29.460 0.104 0.000 1.148 231 W HN -0.094 nan 8.180 nan 0.000 0.498 232 R N 0.183 120.619 120.500 -0.105 0.000 2.316 232 R HA -0.063 4.277 4.340 0.000 0.000 0.202 232 R C 2.009 178.175 176.300 -0.224 0.000 1.029 232 R CA 1.193 57.092 56.100 -0.335 0.000 1.018 232 R CB -0.142 30.090 30.300 -0.113 0.000 0.888 232 R HN 0.380 nan 8.270 nan 0.000 0.471 233 E N 0.340 120.450 120.200 -0.149 0.000 2.051 233 E HA -0.113 4.237 4.350 0.000 0.000 0.189 233 E C 1.837 178.287 176.600 -0.249 0.000 0.979 233 E CA 0.800 57.110 56.400 -0.151 0.000 0.803 233 E CB 0.065 29.710 29.700 -0.092 0.000 0.761 233 E HN 0.231 nan 8.360 nan 0.000 0.451 234 L N 0.694 121.751 121.223 -0.277 0.000 2.042 234 L HA -0.200 4.140 4.340 0.000 0.000 0.210 234 L C 2.471 179.048 176.870 -0.488 0.000 1.076 234 L CA 0.755 55.348 54.840 -0.413 0.000 0.749 234 L CB -0.489 41.416 42.059 -0.256 0.000 0.893 234 L HN 0.056 nan 8.230 nan 0.000 0.432 235 V N -0.180 119.478 119.914 -0.427 0.000 2.343 235 V HA -0.268 3.852 4.120 0.000 0.000 0.247 235 V C 2.547 178.518 176.094 -0.206 0.000 1.051 235 V CA 1.960 64.064 62.300 -0.327 0.000 1.036 235 V CB -0.439 31.011 31.823 -0.621 0.000 0.654 235 V HN 0.442 nan 8.190 nan 0.000 0.451 236 E N 0.539 120.598 120.200 -0.234 0.000 2.153 236 E HA -0.215 4.135 4.350 0.000 0.000 0.194 236 E C 1.764 178.244 176.600 -0.201 0.000 0.988 236 E CA 1.463 57.768 56.400 -0.159 0.000 0.811 236 E CB -0.344 29.281 29.700 -0.126 0.000 0.746 236 E HN 0.593 nan 8.360 nan 0.000 0.466 237 D N -0.701 119.491 120.400 -0.348 0.000 2.104 237 D HA -0.182 4.458 4.640 0.000 0.000 0.194 237 D C 1.820 177.875 176.300 -0.409 0.000 0.994 237 D CA 1.392 55.124 54.000 -0.447 0.000 0.830 237 D CB -0.395 39.970 40.800 -0.724 0.000 0.959 237 D HN 0.437 nan 8.370 nan 0.000 0.452 238 Y N -0.513 119.648 120.300 -0.231 0.000 2.314 238 Y HA 0.019 4.569 4.550 -0.000 0.000 0.294 238 Y C 0.896 176.436 175.900 -0.600 0.000 1.119 238 Y CA 0.552 58.385 58.100 -0.446 0.000 1.179 238 Y CB 0.319 38.434 38.460 -0.574 0.000 1.025 238 Y HN 0.020 nan 8.280 nan 0.000 0.541 239 H N -0.170 118.906 119.070 0.011 0.000 2.716 239 H HA 0.273 4.829 4.556 0.000 0.000 0.260 239 H C -2.853 172.453 175.328 -0.037 0.000 1.280 239 H CA -2.274 53.766 56.048 -0.014 0.000 1.506 239 H CB 0.656 30.408 29.762 -0.016 0.000 1.514 239 H HN -0.006 nan 8.280 nan 0.000 0.502 240 P HA -0.032 nan 4.420 nan 0.000 0.268 240 P C 0.384 177.706 177.300 0.036 0.000 1.204 240 P CA 0.376 63.481 63.100 0.008 0.000 0.768 240 P CB 0.664 32.358 31.700 -0.010 0.000 0.842 241 D N -1.472 118.949 120.400 0.034 0.000 2.978 241 D HA -0.149 4.491 4.640 0.000 0.000 0.205 241 D C 0.171 176.524 176.300 0.088 0.000 1.093 241 D CA 0.693 54.726 54.000 0.055 0.000 1.006 241 D CB -1.472 39.354 40.800 0.043 0.000 1.116 241 D HN 0.274 nan 8.370 nan 0.000 0.419 242 V N 0.935 120.902 119.914 0.089 0.000 2.583 242 V HA 0.394 4.514 4.120 0.000 0.000 0.287 242 V C -0.195 175.994 176.094 0.158 0.000 1.051 242 V CA -0.634 61.732 62.300 0.109 0.000 1.010 242 V CB 0.956 32.811 31.823 0.053 0.000 0.988 242 V HN 0.071 nan 8.190 nan 0.000 0.478 243 F N 7.567 127.565 119.950 0.081 0.000 2.404 243 F HA 0.570 5.097 4.527 -0.000 0.000 0.345 243 F C 0.091 175.984 175.800 0.156 0.000 1.110 243 F CA -0.469 57.597 58.000 0.109 0.000 1.130 243 F CB 0.743 39.834 39.000 0.151 0.000 1.129 243 F HN 0.447 nan 8.300 nan 0.000 0.500 244 K N 8.195 128.205 120.400 -0.650 0.000 2.376 244 K HA 0.401 4.721 4.320 0.000 0.000 0.257 244 K C -2.695 173.467 176.600 -0.730 0.000 0.939 244 K CA -1.947 54.045 56.287 -0.491 0.000 0.809 244 K CB 1.988 34.448 32.500 -0.066 0.000 1.121 244 K HN 0.375 nan 8.250 nan 0.000 0.425 245 P HA 0.122 nan 4.420 nan 0.000 0.276 245 P C -1.059 176.220 177.300 -0.034 0.000 1.244 245 P CA -0.368 62.454 63.100 -0.464 0.000 0.801 245 P CB 0.598 31.722 31.700 -0.960 0.000 1.006 246 F N 2.216 122.150 119.950 -0.025 0.000 2.443 246 F HA 0.586 5.112 4.527 -0.000 0.000 0.335 246 F C -0.523 175.182 175.800 -0.158 0.000 1.104 246 F CA -0.762 57.154 58.000 -0.139 0.000 1.013 246 F CB 0.848 39.830 39.000 -0.030 0.000 1.136 246 F HN 0.117 nan 8.300 nan 0.000 0.470 247 I N 4.247 124.203 120.570 -1.023 0.000 2.608 247 I HA 0.412 4.582 4.170 0.000 0.000 0.295 247 I C -1.280 174.312 176.117 -0.875 0.000 1.049 247 I CA -0.843 60.074 61.300 -0.639 0.000 1.063 247 I CB 2.236 39.916 38.000 -0.533 0.000 1.248 247 I HN 0.547 nan 8.210 nan 0.000 0.424 248 Q N 7.408 126.907 119.800 -0.502 0.000 2.271 248 Q HA 0.558 4.898 4.340 0.000 0.000 0.268 248 Q C -2.830 172.719 176.000 -0.750 0.000 1.021 248 Q CA -1.516 53.980 55.803 -0.512 0.000 0.802 248 Q CB 2.934 31.475 28.738 -0.328 0.000 1.282 248 Q HN 0.182 nan 8.270 nan 0.000 0.431 252 L N 2.132 123.303 121.223 -0.086 0.000 2.438 252 L HA 0.533 4.873 4.340 0.000 0.000 0.270 252 L C -1.170 175.682 176.870 -0.031 0.000 0.972 252 L CA -0.410 54.414 54.840 -0.027 0.000 0.831 252 L CB 1.813 43.846 42.059 -0.043 0.000 1.273 252 L HN 0.674 nan 8.230 nan 0.000 0.405 253 D N 4.492 124.897 120.400 0.009 0.000 2.473 253 D HA 0.266 4.906 4.640 0.000 0.000 0.226 253 D C -1.154 175.154 176.300 0.014 0.000 1.089 253 D CA -0.171 53.833 54.000 0.005 0.000 0.883 253 D CB 0.753 41.560 40.800 0.012 0.000 1.029 253 D HN 0.535 nan 8.370 nan 0.000 0.517 254 L N 3.315 124.543 121.223 0.007 0.000 2.281 254 L HA 0.353 4.693 4.340 0.000 0.000 0.285 254 L C 0.101 176.977 176.870 0.010 0.000 1.074 254 L CA -0.045 54.801 54.840 0.009 0.000 0.817 254 L CB 1.102 43.166 42.059 0.008 0.000 1.168 254 L HN 0.284 nan 8.230 nan 0.000 0.434 255 S N 2.806 118.511 115.700 0.009 0.000 2.580 255 S HA 0.091 4.561 4.470 0.000 0.000 0.274 255 S C 1.141 175.745 174.600 0.007 0.000 1.329 255 S CA -0.080 58.124 58.200 0.008 0.000 1.036 255 S CB 1.013 64.216 63.200 0.006 0.000 0.919 255 S HN 0.845 nan 8.310 nan 0.000 0.515 256 E N 2.081 122.286 120.200 0.008 0.000 2.118 256 E HA -0.148 4.202 4.350 0.000 0.000 0.195 256 E C 0.150 176.753 176.600 0.005 0.000 0.992 256 E CA 1.370 57.776 56.400 0.009 0.000 0.804 256 E CB -0.012 29.694 29.700 0.010 0.000 0.741 256 E HN 0.710 nan 8.360 nan 0.000 0.458 257 D N -0.138 120.264 120.400 0.003 0.000 2.336 257 D HA 0.028 4.668 4.640 0.000 0.000 0.249 257 D C -1.817 174.481 176.300 -0.004 0.000 1.213 257 D CA -2.371 51.629 54.000 -0.000 0.000 0.870 257 D CB 1.272 42.072 40.800 -0.001 0.000 1.076 257 D HN -0.006 nan 8.370 nan 0.000 0.483 258 P HA -0.069 nan 4.420 nan 0.000 0.230 258 P C 0.414 177.704 177.300 -0.017 0.000 1.158 258 P CA 0.789 63.883 63.100 -0.011 0.000 0.769 258 P CB 0.252 31.946 31.700 -0.009 0.000 0.807 259 N N -0.677 118.015 118.700 -0.014 0.000 2.236 259 N HA 0.020 4.760 4.740 0.000 0.000 0.196 259 N C 0.437 175.936 175.510 -0.017 0.000 1.114 259 N CA -0.263 52.777 53.050 -0.018 0.000 0.859 259 N CB 0.290 38.768 38.487 -0.015 0.000 0.982 259 N HN 0.102 nan 8.380 nan 0.000 0.493 260 E N 1.477 121.669 120.200 -0.014 0.000 2.415 260 E HA -0.028 4.322 4.350 0.000 0.000 0.263 260 E C -0.256 176.334 176.600 -0.017 0.000 0.995 260 E CA -0.257 56.136 56.400 -0.011 0.000 0.915 260 E CB 0.477 30.174 29.700 -0.005 0.000 0.951 260 E HN 0.057 nan 8.360 nan 0.000 0.449 261 R N 4.114 124.604 120.500 -0.016 0.000 2.560 261 R HA 0.288 4.628 4.340 0.000 0.000 0.270 261 R C -2.256 174.036 176.300 -0.012 0.000 1.074 261 R CA -2.430 53.656 56.100 -0.024 0.000 1.140 261 R CB -0.342 29.945 30.300 -0.022 0.000 1.073 261 R HN 0.486 nan 8.270 nan 0.000 0.527 262 P HA 0.071 nan 4.420 nan 0.000 0.267 262 P C -0.437 176.913 177.300 0.082 0.000 1.205 262 P CA 0.178 63.289 63.100 0.019 0.000 0.765 262 P CB 0.559 32.200 31.700 -0.098 0.000 0.828 263 T N 0.682 115.308 114.554 0.121 0.000 2.924 263 T HA 0.634 4.984 4.350 0.000 0.000 0.291 263 T C -2.825 171.949 174.700 0.124 0.000 1.045 263 T CA -2.890 59.271 62.100 0.102 0.000 1.015 263 T CB 1.533 70.428 68.868 0.045 0.000 1.103 263 T HN 0.106 nan 8.240 nan 0.000 0.496 264 P HA 0.376 nan 4.420 nan 0.000 0.271 264 P C -0.478 176.773 177.300 -0.081 0.000 1.216 264 P CA -0.436 62.613 63.100 -0.085 0.000 0.771 264 P CB 0.497 32.144 31.700 -0.089 0.000 0.864 265 I N -0.909 119.581 120.570 -0.135 0.000 3.170 265 I HA 0.594 4.764 4.170 0.000 0.000 0.312 265 I C 0.226 176.246 176.117 -0.162 0.000 1.085 265 I CA -1.976 59.261 61.300 -0.104 0.000 0.999 265 I CB 1.774 39.740 38.000 -0.057 0.000 1.233 265 I HN 0.088 nan 8.210 nan 0.000 0.467 266 R N 2.150 122.564 120.500 -0.142 0.000 2.458 266 R HA 0.261 4.601 4.340 0.000 0.000 0.303 266 R C 0.070 176.177 176.300 -0.323 0.000 1.013 266 R CA 0.253 56.233 56.100 -0.200 0.000 1.026 266 R CB -0.023 30.176 30.300 -0.168 0.000 0.948 266 R HN 0.883 nan 8.270 nan 0.000 0.417 267 L N 2.145 123.176 121.223 -0.320 0.000 4.496 267 L HA -0.352 3.988 4.340 0.000 0.000 0.419 267 L C 0.645 177.376 176.870 -0.233 0.000 1.139 267 L CA 0.935 55.573 54.840 -0.337 0.000 0.975 267 L CB -1.919 39.795 42.059 -0.575 0.000 2.099 267 L HN 1.031 nan 8.230 nan 0.000 0.818 268 G N -2.167 106.464 108.800 -0.283 0.000 2.512 268 G HA2 0.503 4.463 3.960 0.000 0.000 0.186 268 G HA3 0.503 4.463 3.960 0.000 0.000 0.186 268 G C -1.883 172.690 174.900 -0.544 0.000 1.189 268 G CA -0.350 44.571 45.100 -0.299 0.000 0.994 268 G HN -0.067 nan 8.290 nan 0.000 0.506 269 Y N -0.070 120.227 120.300 -0.005 0.000 2.492 269 Y HA 0.700 5.250 4.550 -0.000 0.000 0.346 269 Y C 0.331 176.222 175.900 -0.015 0.000 0.997 269 Y CA -0.799 57.295 58.100 -0.011 0.000 1.025 269 Y CB 2.255 40.711 38.460 -0.008 0.000 1.263 269 Y HN 0.577 nan 8.280 nan 0.000 0.454 270 R N 1.517 122.098 120.500 0.135 0.000 2.308 270 R HA 0.623 4.963 4.340 0.000 0.000 0.305 270 R C -0.832 175.523 176.300 0.092 0.000 1.053 270 R CA 0.197 56.346 56.100 0.082 0.000 0.957 270 R CB 0.899 31.225 30.300 0.044 0.000 1.022 270 R HN 0.822 nan 8.270 nan 0.000 0.461 271 T N 1.841 116.427 114.554 0.053 0.000 2.830 271 T HA 0.433 4.783 4.350 0.000 0.000 0.322 271 T C -0.659 174.042 174.700 0.002 0.000 1.501 271 T CA -0.278 61.834 62.100 0.019 0.000 1.036 271 T CB 1.170 70.033 68.868 -0.008 0.000 1.379 271 T HN 0.748 nan 8.240 nan 0.000 0.493 272 G N 1.240 110.033 108.800 -0.011 0.000 2.537 272 G HA2 0.440 4.400 3.960 0.000 0.000 0.273 272 G HA3 0.440 4.400 3.960 0.000 0.000 0.273 272 G C 0.956 175.841 174.900 -0.025 0.000 1.189 272 G CA -0.277 44.814 45.100 -0.014 0.000 0.881 272 G HN 0.995 nan 8.290 nan 0.000 0.535 273 R N 0.095 120.581 120.500 -0.022 0.000 2.120 273 R HA -0.048 4.292 4.340 0.000 0.000 0.234 273 R C 1.898 178.170 176.300 -0.048 0.000 1.123 273 R CA 1.423 57.505 56.100 -0.029 0.000 0.975 273 R CB -0.199 30.088 30.300 -0.021 0.000 0.866 273 R HN 0.475 nan 8.270 nan 0.000 0.446 274 K N 0.875 121.244 120.400 -0.050 0.000 2.025 274 K HA -0.023 4.297 4.320 0.000 0.000 0.207 274 K C 2.341 178.898 176.600 -0.070 0.000 1.049 274 K CA 1.496 57.743 56.287 -0.066 0.000 0.933 274 K CB -0.204 32.264 32.500 -0.052 0.000 0.714 274 K HN 0.308 nan 8.250 nan 0.000 0.438 275 A N 1.451 124.231 122.820 -0.067 0.000 1.969 275 A HA -0.104 4.216 4.320 0.000 0.000 0.218 275 A C 2.044 179.565 177.584 -0.105 0.000 1.169 275 A CA 0.883 52.868 52.037 -0.086 0.000 0.635 275 A CB -0.504 18.444 19.000 -0.087 0.000 0.810 275 A HN 0.237 nan 8.150 nan 0.000 0.445 276 L N -0.391 120.781 121.223 -0.085 0.000 1.994 276 L HA -0.196 4.144 4.340 0.000 0.000 0.208 276 L C 2.435 179.267 176.870 -0.062 0.000 1.071 276 L CA 1.907 56.697 54.840 -0.083 0.000 0.745 276 L CB -0.408 41.618 42.059 -0.054 0.000 0.892 276 L HN 0.427 nan 8.230 nan 0.000 0.431 277 I N 0.052 120.606 120.570 -0.026 0.000 2.151 277 I HA -0.369 3.801 4.170 0.000 0.000 0.243 277 I C 2.426 178.587 176.117 0.072 0.000 1.080 277 I CA 1.578 62.919 61.300 0.068 0.000 1.339 277 I CB -0.296 37.655 38.000 -0.082 0.000 1.039 277 I HN 0.322 nan 8.210 nan 0.000 0.409 278 E N 0.550 120.737 120.200 -0.021 0.000 2.058 278 E HA -0.250 4.100 4.350 0.000 0.000 0.194 278 E C 2.329 178.895 176.600 -0.056 0.000 0.997 278 E CA 1.207 57.587 56.400 -0.035 0.000 0.801 278 E CB -0.183 29.473 29.700 -0.073 0.000 0.746 278 E HN 0.440 nan 8.360 nan 0.000 0.450 279 L N 0.828 121.981 121.223 -0.116 0.000 2.012 279 L HA -0.234 4.106 4.340 0.000 0.000 0.210 279 L C 2.363 179.178 176.870 -0.092 0.000 1.073 279 L CA 1.386 56.112 54.840 -0.190 0.000 0.748 279 L CB -0.270 41.639 42.059 -0.250 0.000 0.891 279 L HN 0.250 nan 8.230 nan 0.000 0.431 280 L N -0.695 120.503 121.223 -0.042 0.000 2.131 280 L HA -0.261 4.079 4.340 0.000 0.000 0.210 280 L C 2.213 179.110 176.870 0.045 0.000 1.092 280 L CA 1.122 55.897 54.840 -0.109 0.000 0.759 280 L CB -0.672 40.966 42.059 -0.702 0.000 0.903 280 L HN 0.310 nan 8.230 nan 0.000 0.435 281 D N 0.247 120.761 120.400 0.190 0.000 2.144 281 D HA -0.115 4.525 4.640 0.000 0.000 0.200 281 D C 2.305 178.661 176.300 0.095 0.000 0.978 281 D CA 1.165 55.302 54.000 0.229 0.000 0.833 281 D CB 0.085 40.993 40.800 0.179 0.000 0.961 281 D HN 0.346 nan 8.370 nan 0.000 0.470 282 I N 0.050 120.613 120.570 -0.010 0.000 2.179 282 I HA -0.301 3.869 4.170 0.000 0.000 0.242 282 I C 2.248 178.328 176.117 -0.061 0.000 1.088 282 I CA 1.036 62.282 61.300 -0.090 0.000 1.357 282 I CB -0.419 37.449 38.000 -0.221 0.000 1.051 282 I HN 0.016 nan 8.210 nan 0.000 0.409 283 Y N 1.016 121.299 120.300 -0.028 0.000 2.151 283 Y HA -0.344 4.206 4.550 -0.000 0.000 0.284 283 Y C 2.760 178.672 175.900 0.019 0.000 1.166 283 Y CA 1.691 59.778 58.100 -0.023 0.000 1.163 283 Y CB -0.220 38.202 38.460 -0.063 0.000 0.974 283 Y HN 0.103 nan 8.280 nan 0.000 0.511 284 K N 0.344 120.869 120.400 0.209 0.000 2.057 284 K HA -0.197 4.123 4.320 0.000 0.000 0.207 284 K C 2.237 178.928 176.600 0.150 0.000 1.049 284 K CA 1.730 58.132 56.287 0.191 0.000 0.931 284 K CB -0.242 32.403 32.500 0.242 0.000 0.714 284 K HN 0.346 nan 8.250 nan 0.000 0.440 285 S N 1.042 116.808 115.700 0.110 0.000 2.428 285 S HA -0.115 4.355 4.470 0.000 0.000 0.230 285 S C 1.993 176.634 174.600 0.068 0.000 1.014 285 S CA 0.911 59.157 58.200 0.077 0.000 0.957 285 S CB -0.705 62.522 63.200 0.045 0.000 0.784 285 S HN 0.555 nan 8.310 nan 0.000 0.499 286 I N -2.054 118.555 120.570 0.065 0.000 3.428 286 I HA 0.490 4.660 4.170 0.000 0.000 0.286 286 I C 1.401 177.558 176.117 0.067 0.000 1.287 286 I CA 0.420 61.750 61.300 0.049 0.000 1.396 286 I CB -0.437 37.574 38.000 0.019 0.000 1.062 286 I HN 0.401 nan 8.210 nan 0.000 0.471 287 G N 1.123 109.993 108.800 0.117 0.000 2.145 287 G HA2 -0.142 3.818 3.960 0.000 0.000 0.145 287 G HA3 -0.142 3.818 3.960 0.000 0.000 0.145 287 G C -0.079 174.956 174.900 0.226 0.000 1.017 287 G CA -0.135 45.068 45.100 0.172 0.000 0.682 287 G HN 0.207 nan 8.290 nan 0.000 0.504 288 V N 1.471 121.518 119.914 0.221 0.000 2.530 288 V HA 0.309 4.429 4.120 0.000 0.000 0.282 288 V C 1.033 177.296 176.094 0.281 0.000 1.048 288 V CA -0.104 62.372 62.300 0.293 0.000 0.997 288 V CB 1.464 33.413 31.823 0.211 0.000 0.987 288 V HN 0.356 nan 8.190 nan 0.000 0.477 289 N N 2.023 120.926 118.700 0.339 0.000 2.348 289 N HA 0.061 4.801 4.740 0.000 0.000 0.183 289 N C 0.259 175.994 175.510 0.375 0.000 1.094 289 N CA 0.307 53.593 53.050 0.393 0.000 0.885 289 N CB 0.558 39.383 38.487 0.563 0.000 1.065 289 N HN 0.767 nan 8.380 nan 0.000 0.472 290 H N -0.033 119.139 119.070 0.170 0.000 2.947 290 H HA 0.372 4.928 4.556 0.000 0.000 0.354 290 H C -1.648 173.663 175.328 -0.028 0.000 1.085 290 H CA -0.503 55.583 56.048 0.063 0.000 1.253 290 H CB 2.063 31.866 29.762 0.068 0.000 1.757 290 H HN -0.066 nan 8.280 nan 0.000 0.523 291 L N 6.915 127.796 121.223 -0.570 0.000 2.381 291 L HA 0.429 4.769 4.340 0.000 0.000 0.274 291 L C -1.438 175.155 176.870 -0.462 0.000 0.988 291 L CA -0.898 53.649 54.840 -0.489 0.000 0.824 291 L CB 1.002 42.786 42.059 -0.457 0.000 1.263 291 L HN 0.476 nan 8.230 nan 0.000 0.410 292 F N 3.743 123.404 119.950 -0.482 0.000 2.495 292 F HA 0.714 5.241 4.527 -0.000 0.000 0.327 292 F C -1.469 174.210 175.800 -0.202 0.000 1.103 292 F CA -1.072 56.750 58.000 -0.296 0.000 0.949 292 F CB 0.973 39.823 39.000 -0.250 0.000 1.142 292 F HN 0.150 nan 8.300 nan 0.000 0.457 293 L N 4.131 125.349 121.223 -0.009 0.000 2.282 293 L HA 0.702 5.042 4.340 0.000 0.000 0.288 293 L C 0.040 176.806 176.870 -0.173 0.000 1.033 293 L CA -1.027 53.736 54.840 -0.128 0.000 0.807 293 L CB 1.628 43.663 42.059 -0.040 0.000 1.209 293 L HN 0.960 nan 8.230 nan 0.000 0.423 294 A N 4.885 127.425 122.820 -0.466 0.000 2.260 294 A HA 0.582 4.902 4.320 0.000 0.000 0.308 294 A C 0.404 177.466 177.584 -0.871 0.000 1.254 294 A CA -0.446 50.985 52.037 -1.009 0.000 0.874 294 A CB 0.389 18.228 19.000 -1.935 0.000 1.153 294 A HN 0.863 nan 8.150 nan 0.000 0.527 295 L N 2.921 123.781 121.223 -0.606 0.000 2.700 295 L HA 0.148 4.488 4.340 0.000 0.000 0.234 295 L C 0.963 177.728 176.870 -0.176 0.000 1.156 295 L CA 0.172 54.848 54.840 -0.273 0.000 0.946 295 L CB -0.522 41.483 42.059 -0.090 0.000 1.216 295 L HN 0.906 nan 8.230 nan 0.000 0.493 296 F N 0.779 120.549 119.950 -0.300 0.000 2.154 296 F HA -0.244 4.283 4.527 -0.000 0.000 0.301 296 F C 1.688 177.221 175.800 -0.445 0.000 1.087 296 F CA 0.699 58.362 58.000 -0.561 0.000 1.274 296 F CB -0.075 38.511 39.000 -0.690 0.000 1.009 296 F HN 0.244 nan 8.300 nan 0.000 0.485 297 D N 0.093 120.464 120.400 -0.049 0.000 2.363 297 D HA 0.117 4.757 4.640 0.000 0.000 0.214 297 D C 1.095 177.386 176.300 -0.015 0.000 1.093 297 D CA 0.223 54.216 54.000 -0.011 0.000 0.837 297 D CB 0.073 40.912 40.800 0.066 0.000 0.948 297 D HN 0.112 nan 8.370 nan 0.000 0.507 298 G N 0.810 109.592 108.800 -0.030 0.000 2.491 298 G HA2 -0.021 3.939 3.960 0.000 0.000 0.242 298 G HA3 -0.021 3.939 3.960 0.000 0.000 0.242 298 G C 1.040 175.942 174.900 0.004 0.000 1.266 298 G CA -0.220 44.873 45.100 -0.012 0.000 0.844 298 G HN -0.104 nan 8.290 nan 0.000 0.571 299 Q N 0.720 120.525 119.800 0.009 0.000 2.230 299 Q HA -0.008 4.332 4.340 0.000 0.000 0.202 299 Q C 1.291 177.307 176.000 0.026 0.000 0.963 299 Q CA 0.902 56.714 55.803 0.016 0.000 0.866 299 Q CB 0.059 28.803 28.738 0.010 0.000 0.931 299 Q HN 0.532 nan 8.270 nan 0.000 0.452 300 R N 1.167 121.682 120.500 0.025 0.000 2.457 300 R HA 0.296 4.636 4.340 0.000 0.000 0.284 300 R C -2.268 174.058 176.300 0.044 0.000 1.024 300 R CA -1.896 54.224 56.100 0.033 0.000 1.025 300 R CB 0.285 30.602 30.300 0.029 0.000 1.063 300 R HN -0.038 nan 8.270 nan 0.000 0.493 301 P HA -0.019 nan 4.420 nan 0.000 0.270 301 P C -0.264 177.076 177.300 0.068 0.000 1.223 301 P CA 0.129 63.270 63.100 0.070 0.000 0.785 301 P CB 0.719 32.463 31.700 0.073 0.000 0.923 302 A N 2.290 125.159 122.820 0.080 0.000 1.930 302 A HA -0.184 4.136 4.320 0.000 0.000 0.217 302 A C 1.675 179.308 177.584 0.081 0.000 1.175 302 A CA 1.866 53.948 52.037 0.076 0.000 0.627 302 A CB -1.406 17.651 19.000 0.095 0.000 0.815 302 A HN 0.647 nan 8.150 nan 0.000 0.443 303 D N 1.096 121.550 120.400 0.090 0.000 2.116 303 D HA -0.293 4.347 4.640 0.000 0.000 0.193 303 D C 1.710 178.071 176.300 0.103 0.000 0.998 303 D CA 1.785 55.846 54.000 0.100 0.000 0.836 303 D CB -0.954 39.903 40.800 0.095 0.000 0.951 303 D HN 0.777 nan 8.370 nan 0.000 0.449 304 E N 0.839 121.088 120.200 0.082 0.000 2.107 304 E HA -0.111 4.239 4.350 0.000 0.000 0.191 304 E C 2.080 178.717 176.600 0.062 0.000 0.982 304 E CA 0.831 57.274 56.400 0.072 0.000 0.809 304 E CB -0.272 29.463 29.700 0.058 0.000 0.756 304 E HN 0.202 nan 8.360 nan 0.000 0.459 305 V N 1.238 121.186 119.914 0.057 0.000 2.427 305 V HA -0.217 3.903 4.120 0.000 0.000 0.248 305 V C 2.414 178.543 176.094 0.059 0.000 1.051 305 V CA 1.456 63.783 62.300 0.046 0.000 1.048 305 V CB -0.465 31.379 31.823 0.035 0.000 0.666 305 V HN 0.254 nan 8.190 nan 0.000 0.456 306 L N 0.249 121.524 121.223 0.086 0.000 2.017 306 L HA -0.165 4.175 4.340 0.000 0.000 0.208 306 L C 2.170 179.098 176.870 0.096 0.000 1.073 306 L CA 2.043 56.961 54.840 0.131 0.000 0.745 306 L CB -0.750 41.400 42.059 0.152 0.000 0.894 306 L HN 0.298 nan 8.230 nan 0.000 0.432 307 D N -0.484 119.988 120.400 0.119 0.000 2.104 307 D HA -0.263 4.377 4.640 0.000 0.000 0.194 307 D C 2.024 178.251 176.300 -0.121 0.000 0.994 307 D CA 1.609 55.635 54.000 0.044 0.000 0.830 307 D CB -0.078 40.814 40.800 0.154 0.000 0.959 307 D HN 0.540 nan 8.370 nan 0.000 0.452 308 E N 0.251 120.430 120.200 -0.036 0.000 2.085 308 E HA -0.158 4.192 4.350 0.000 0.000 0.194 308 E C 2.353 178.906 176.600 -0.079 0.000 0.994 308 E CA 0.624 56.999 56.400 -0.043 0.000 0.801 308 E CB -0.088 29.609 29.700 -0.005 0.000 0.743 308 E HN 0.202 nan 8.360 nan 0.000 0.453 309 L N -0.063 121.127 121.223 -0.054 0.000 2.017 309 L HA -0.103 4.237 4.340 0.000 0.000 0.208 309 L C 2.654 179.413 176.870 -0.185 0.000 1.073 309 L CA 1.267 56.087 54.840 -0.034 0.000 0.745 309 L CB -0.715 41.430 42.059 0.143 0.000 0.894 309 L HN 0.299 nan 8.230 nan 0.000 0.432 310 G N -0.442 108.094 108.800 -0.440 0.000 2.446 310 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 310 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 310 G C 1.477 176.049 174.900 -0.546 0.000 1.168 310 G CA 0.837 45.373 45.100 -0.939 0.000 0.771 310 G HN 0.397 nan 8.290 nan 0.000 0.551 311 E N -0.598 119.363 120.200 -0.398 0.000 2.158 311 E HA 0.056 4.406 4.350 0.000 0.000 0.191 311 E C 2.181 178.746 176.600 -0.059 0.000 0.982 311 E CA 0.851 57.170 56.400 -0.136 0.000 0.823 311 E CB 0.185 29.850 29.700 -0.059 0.000 0.766 311 E HN 0.395 nan 8.360 nan 0.000 0.468 312 E N -1.394 118.775 120.200 -0.052 0.000 2.421 312 E HA 0.066 4.416 4.350 0.000 0.000 0.209 312 E C 1.277 177.932 176.600 0.092 0.000 0.871 312 E CA 0.099 56.512 56.400 0.023 0.000 1.064 312 E CB 1.083 30.788 29.700 0.008 0.000 1.075 312 E HN -0.036 nan 8.360 nan 0.000 0.513 313 V N 0.444 120.388 119.914 0.051 0.000 3.048 313 V HA 0.025 4.145 4.120 0.000 0.000 0.241 313 V C 1.828 178.024 176.094 0.170 0.000 1.129 313 V CA 0.293 62.667 62.300 0.124 0.000 1.128 313 V CB 0.011 31.868 31.823 0.057 0.000 0.849 313 V HN 0.241 nan 8.190 nan 0.000 0.475 314 L N 0.753 121.967 121.223 -0.015 0.000 2.083 314 L HA -0.059 4.281 4.340 0.000 0.000 0.209 314 L C -0.096 176.754 176.870 -0.033 0.000 1.083 314 L CA 2.392 57.180 54.840 -0.087 0.000 0.752 314 L CB -2.324 39.572 42.059 -0.270 0.000 0.899 314 L HN 0.331 nan 8.230 nan 0.000 0.433 315 P HA -0.144 nan 4.420 nan 0.000 0.223 315 P C 1.260 178.383 177.300 -0.295 0.000 1.144 315 P CA 1.290 64.297 63.100 -0.154 0.000 0.783 315 P CB -0.122 31.467 31.700 -0.185 0.000 0.771 316 H N -2.932 116.014 119.070 -0.207 0.000 2.548 316 H HA 0.200 4.756 4.556 -0.000 0.000 0.265 316 H C 0.033 174.760 175.328 -1.003 0.000 0.969 316 H CA 0.683 56.411 56.048 -0.532 0.000 1.155 316 H CB 0.138 29.568 29.762 -0.552 0.000 1.394 316 H HN 0.216 nan 8.280 nan 0.000 0.570 317 F N 1.135 121.092 119.950 0.011 0.000 2.664 317 F HA 0.250 4.777 4.527 -0.000 0.000 0.353 317 F C -2.466 173.295 175.800 -0.065 0.000 1.498 317 F CA -1.814 56.173 58.000 -0.022 0.000 1.109 317 F CB 1.237 40.218 39.000 -0.032 0.000 1.728 317 F HN -0.074 nan 8.300 nan 0.000 0.580 318 P HA 0.270 nan 4.420 nan 0.000 0.276 318 P C -0.050 177.250 177.300 0.001 0.000 1.244 318 P CA -0.212 62.878 63.100 -0.017 0.000 0.801 318 P CB 1.094 32.766 31.700 -0.047 0.000 1.006 319 A N 2.330 125.143 122.820 -0.012 0.000 2.531 319 A HA 0.189 4.509 4.320 0.000 0.000 0.236 319 A C 0.674 178.243 177.584 -0.025 0.000 1.062 319 A CA 0.005 52.030 52.037 -0.021 0.000 0.760 319 A CB -0.779 18.210 19.000 -0.018 0.000 0.995 319 A HN 0.497 nan 8.150 nan 0.000 0.501 320 L N 0.000 121.198 121.223 -0.042 0.000 2.949 320 L HA 0.000 4.340 4.340 0.000 0.000 0.249 320 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 320 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 320 L HN 0.000 nan 8.230 nan 0.000 0.502