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 3fcj_1_C DATA FIRST_RESID 2 DATA SEQUENCE VDFKLSPSQL EARRHAQAFA NTVLTKASAE YSTQKDQLSR FQATRPFYRE DATA SEQUENCE AVRHGLIKAQ VPIPLGGTME SLVHESIILE ELFAVEPATS ITIVATALGL DATA SEQUENCE MPVILCDSPS LQEKFLKPFI SGEGEPLASL MHSEPNGTAN WLQKGGPGLQ DATA SEQUENCE TTARKVGNEW VISGEKLWPS NSGGWDYKGA DLACVVCRVS DDPSKPQDPN DATA SEQUENCE VDPATQIAVL LVTRETIANN KKDAYQILGE PELAGHITTS GPHTRFTEFH DATA SEQUENCE VPHENLLCTP GLKAQGLVET AFAMSAALVG AMAIGTARAA FEEALVFAKS DATA SEQUENCE DTRGGSKHII EHQSVADKLI DCKIRLETSR LLVWKAVTTL EDEALEWKVK DATA SEQUENCE LEMAMQTKIY TTDVAVECVI DAMKAVGMKS YAKDMSFPRL LNEVMCYPLF DATA SEQUENCE NGGNIGLRRR QMQRVMALED YEPWAATYGS 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.999 176.094 -0.158 0.000 1.182 2 V CA 0.000 62.221 62.300 -0.133 0.000 1.235 2 V CB 0.000 31.742 31.823 -0.135 0.000 1.184 3 D N 2.799 123.025 120.400 -0.290 0.000 2.934 3 D HA 0.695 5.335 4.640 -0.000 0.000 0.230 3 D C -0.385 175.688 176.300 -0.379 0.000 1.204 3 D CA -0.341 53.534 54.000 -0.209 0.000 0.873 3 D CB 2.005 42.745 40.800 -0.100 0.000 1.645 3 D HN 0.458 nan 8.370 nan 0.000 0.502 4 F N 0.890 120.886 119.950 0.076 0.000 2.706 4 F HA 0.320 4.847 4.527 -0.000 0.000 0.308 4 F C 0.885 176.769 175.800 0.139 0.000 1.095 4 F CA -0.433 57.649 58.000 0.138 0.000 1.244 4 F CB 0.476 39.555 39.000 0.132 0.000 1.063 4 F HN -0.012 nan 8.300 nan 0.000 0.582 5 K N 2.307 122.827 120.400 0.200 0.000 2.451 5 K HA 0.203 4.523 4.320 -0.000 0.000 0.280 5 K C -0.315 176.324 176.600 0.066 0.000 1.020 5 K CA 0.077 56.443 56.287 0.131 0.000 1.008 5 K CB 0.588 33.138 32.500 0.083 0.000 0.917 5 K HN 0.108 nan 8.250 nan 0.000 0.478 6 L N 2.841 124.098 121.223 0.058 0.000 2.305 6 L HA 0.117 4.457 4.340 -0.000 0.000 0.281 6 L C 0.840 177.694 176.870 -0.027 0.000 1.085 6 L CA -0.534 54.291 54.840 -0.026 0.000 0.813 6 L CB 1.180 43.230 42.059 -0.015 0.000 1.157 6 L HN 0.757 nan 8.230 nan 0.000 0.436 7 S N 2.509 118.172 115.700 -0.063 0.000 2.589 7 S HA 0.165 4.635 4.470 -0.000 0.000 0.265 7 S C -1.782 172.810 174.600 -0.013 0.000 1.342 7 S CA -1.009 57.173 58.200 -0.029 0.000 1.005 7 S CB 0.618 63.804 63.200 -0.023 0.000 0.909 7 S HN 0.443 nan 8.310 nan 0.000 0.555 8 P HA -0.140 nan 4.420 nan 0.000 0.216 8 P C 1.700 179.018 177.300 0.031 0.000 1.150 8 P CA 1.811 64.924 63.100 0.022 0.000 0.843 8 P CB -0.185 31.530 31.700 0.025 0.000 0.787 9 S N -1.847 113.881 115.700 0.048 0.000 2.470 9 S HA -0.071 4.399 4.470 -0.000 0.000 0.225 9 S C 1.955 176.611 174.600 0.094 0.000 1.006 9 S CA 0.447 58.703 58.200 0.094 0.000 0.934 9 S CB -0.781 62.502 63.200 0.138 0.000 0.778 9 S HN 0.152 nan 8.310 nan 0.000 0.517 10 Q N 0.696 120.453 119.800 -0.071 0.000 2.083 10 Q HA 0.197 4.537 4.340 -0.000 0.000 0.198 10 Q C 2.119 178.072 176.000 -0.078 0.000 0.969 10 Q CA 1.333 56.974 55.803 -0.269 0.000 0.838 10 Q CB -0.343 28.122 28.738 -0.456 0.000 0.900 10 Q HN 0.527 nan 8.270 nan 0.000 0.436 11 L N 0.468 121.678 121.223 -0.022 0.000 2.093 11 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 11 L C 2.410 179.316 176.870 0.061 0.000 1.085 11 L CA 1.057 55.916 54.840 0.031 0.000 0.755 11 L CB -0.262 41.819 42.059 0.037 0.000 0.904 11 L HN 0.229 nan 8.230 nan 0.000 0.435 12 E N 0.848 121.086 120.200 0.063 0.000 2.106 12 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 12 E C 2.101 178.773 176.600 0.120 0.000 0.984 12 E CA 1.510 57.962 56.400 0.087 0.000 0.806 12 E CB -0.106 29.637 29.700 0.071 0.000 0.750 12 E HN 0.333 nan 8.360 nan 0.000 0.458 13 A N 0.920 123.805 122.820 0.109 0.000 1.933 13 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 13 A C 2.318 180.002 177.584 0.166 0.000 1.175 13 A CA 1.606 53.723 52.037 0.133 0.000 0.628 13 A CB -0.607 18.482 19.000 0.149 0.000 0.814 13 A HN 0.278 nan 8.150 nan 0.000 0.444 14 R N -0.546 120.031 120.500 0.128 0.000 2.070 14 R HA -0.134 4.206 4.340 -0.000 0.000 0.233 14 R C 2.497 178.888 176.300 0.152 0.000 1.137 14 R CA 1.565 57.748 56.100 0.138 0.000 0.945 14 R CB -0.337 30.032 30.300 0.115 0.000 0.845 14 R HN 0.519 nan 8.270 nan 0.000 0.430 15 R N -0.553 120.032 120.500 0.142 0.000 2.091 15 R HA -0.234 4.106 4.340 -0.000 0.000 0.238 15 R C 2.222 178.624 176.300 0.169 0.000 1.136 15 R CA 2.286 58.468 56.100 0.136 0.000 0.959 15 R CB -0.463 29.908 30.300 0.118 0.000 0.856 15 R HN 0.458 nan 8.270 nan 0.000 0.437 16 H N -0.411 118.726 119.070 0.112 0.000 2.357 16 H HA 0.008 4.564 4.556 -0.000 0.000 0.301 16 H C 1.765 177.195 175.328 0.170 0.000 1.082 16 H CA 1.950 58.081 56.048 0.139 0.000 1.342 16 H CB -0.034 29.799 29.762 0.118 0.000 1.389 16 H HN 0.349 nan 8.280 nan 0.000 0.511 17 A N 0.440 123.419 122.820 0.265 0.000 1.929 17 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 17 A C 2.261 179.954 177.584 0.181 0.000 1.176 17 A CA 1.393 53.569 52.037 0.230 0.000 0.628 17 A CB -0.392 18.748 19.000 0.234 0.000 0.816 17 A HN 0.633 nan 8.150 nan 0.000 0.444 18 Q N -0.440 119.444 119.800 0.140 0.000 2.020 18 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 18 Q C 2.501 178.537 176.000 0.061 0.000 0.982 18 Q CA 1.435 57.297 55.803 0.098 0.000 0.838 18 Q CB -0.443 28.348 28.738 0.089 0.000 0.899 18 Q HN 0.645 nan 8.270 nan 0.000 0.423 19 A N 0.940 123.793 122.820 0.056 0.000 1.917 19 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 19 A C 1.910 179.492 177.584 -0.003 0.000 1.182 19 A CA 1.534 53.588 52.037 0.028 0.000 0.633 19 A CB -0.882 18.143 19.000 0.042 0.000 0.819 19 A HN 0.469 nan 8.150 nan 0.000 0.448 20 F N 0.837 120.682 119.950 -0.175 0.000 2.186 20 F HA 0.017 4.544 4.527 -0.000 0.000 0.299 20 F C 2.415 178.127 175.800 -0.147 0.000 1.090 20 F CA 1.101 58.935 58.000 -0.277 0.000 1.307 20 F CB -0.351 38.391 39.000 -0.430 0.000 1.019 20 F HN 0.239 nan 8.300 nan 0.000 0.489 21 A N 0.416 123.157 122.820 -0.132 0.000 1.898 21 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 21 A C 1.993 179.463 177.584 -0.191 0.000 1.181 21 A CA 1.928 53.861 52.037 -0.174 0.000 0.620 21 A CB -1.085 17.920 19.000 0.008 0.000 0.819 21 A HN 0.607 nan 8.150 nan 0.000 0.442 22 N N -0.539 118.091 118.700 -0.118 0.000 2.092 22 N HA -0.129 4.610 4.740 -0.000 0.000 0.189 22 N C 2.001 177.444 175.510 -0.112 0.000 1.040 22 N CA 1.916 54.913 53.050 -0.088 0.000 0.845 22 N CB -0.322 38.141 38.487 -0.039 0.000 1.017 22 N HN 0.641 nan 8.380 nan 0.000 0.426 23 T N -1.479 113.002 114.554 -0.121 0.000 2.904 23 T HA 0.005 4.355 4.350 -0.000 0.000 0.267 23 T C 1.835 176.445 174.700 -0.149 0.000 1.059 23 T CA 0.892 62.932 62.100 -0.100 0.000 1.137 23 T CB -0.296 68.543 68.868 -0.048 0.000 0.879 23 T HN -0.055 nan 8.240 nan 0.000 0.467 24 V N 0.094 119.812 119.914 -0.327 0.000 2.743 24 V HA 0.262 4.382 4.120 -0.000 0.000 0.237 24 V C 2.387 178.361 176.094 -0.199 0.000 1.113 24 V CA 0.164 62.267 62.300 -0.328 0.000 1.141 24 V CB -0.315 31.095 31.823 -0.688 0.000 0.873 24 V HN 0.243 nan 8.190 nan 0.000 0.486 25 L N 1.437 122.416 121.223 -0.407 0.000 2.201 25 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 25 L C 2.743 179.485 176.870 -0.213 0.000 1.105 25 L CA 2.508 57.183 54.840 -0.276 0.000 0.775 25 L CB -1.378 40.526 42.059 -0.260 0.000 0.913 25 L HN 0.640 nan 8.230 nan 0.000 0.440 26 T N -3.849 110.606 114.554 -0.165 0.000 2.929 26 T HA -0.190 4.160 4.350 -0.000 0.000 0.271 26 T C 1.687 176.308 174.700 -0.131 0.000 1.085 26 T CA 0.986 63.008 62.100 -0.131 0.000 1.125 26 T CB -0.258 68.552 68.868 -0.097 0.000 0.874 26 T HN 0.263 nan 8.240 nan 0.000 0.494 27 K N 0.855 121.206 120.400 -0.083 0.000 2.444 27 K HA 0.472 4.792 4.320 -0.000 0.000 0.193 27 K C 2.432 178.924 176.600 -0.181 0.000 1.024 27 K CA 0.422 56.705 56.287 -0.008 0.000 1.077 27 K CB -0.017 32.607 32.500 0.208 0.000 0.833 27 K HN 0.412 nan 8.250 nan 0.000 0.517 28 A N 0.803 123.255 122.820 -0.614 0.000 1.897 28 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 28 A C 2.217 179.360 177.584 -0.735 0.000 1.181 28 A CA 1.639 53.014 52.037 -1.103 0.000 0.620 28 A CB -0.552 17.895 19.000 -0.921 0.000 0.821 28 A HN 0.222 nan 8.150 nan 0.000 0.443 29 S N -0.294 114.958 115.700 -0.747 0.000 2.383 29 S HA -0.083 4.387 4.470 -0.000 0.000 0.229 29 S C 2.166 176.336 174.600 -0.717 0.000 1.030 29 S CA 1.512 59.038 58.200 -1.123 0.000 1.002 29 S CB -0.454 62.394 63.200 -0.587 0.000 0.829 29 S HN 0.798 nan 8.310 nan 0.000 0.467 30 A N 1.364 123.953 122.820 -0.386 0.000 1.940 30 A HA -0.119 4.200 4.320 -0.000 0.000 0.219 30 A C 2.095 179.576 177.584 -0.173 0.000 1.176 30 A CA 1.686 53.593 52.037 -0.217 0.000 0.631 30 A CB -0.511 18.420 19.000 -0.114 0.000 0.814 30 A HN 0.533 nan 8.150 nan 0.000 0.446 31 E N -0.543 119.562 120.200 -0.159 0.000 2.021 31 E HA -0.143 4.207 4.350 -0.000 0.000 0.189 31 E C 1.984 178.571 176.600 -0.022 0.000 0.980 31 E CA 1.759 58.141 56.400 -0.031 0.000 0.803 31 E CB -0.874 28.904 29.700 0.131 0.000 0.766 31 E HN 0.958 nan 8.360 nan 0.000 0.449 32 Y N 0.208 120.493 120.300 -0.026 0.000 2.439 32 Y HA 0.140 4.690 4.550 -0.000 0.000 0.292 32 Y C 2.204 178.098 175.900 -0.010 0.000 1.130 32 Y CA 0.870 58.964 58.100 -0.010 0.000 1.254 32 Y CB -0.395 38.055 38.460 -0.017 0.000 1.000 32 Y HN -0.193 nan 8.280 nan 0.000 0.554 33 S N 0.061 115.701 115.700 -0.101 0.000 2.399 33 S HA -0.174 4.296 4.470 -0.000 0.000 0.231 33 S C 1.814 176.424 174.600 0.016 0.000 1.022 33 S CA 1.670 59.856 58.200 -0.023 0.000 0.983 33 S CB -0.552 62.558 63.200 -0.149 0.000 0.803 33 S HN 0.609 nan 8.310 nan 0.000 0.480 34 T N 1.865 116.417 114.554 -0.004 0.000 3.113 34 T HA 0.074 4.424 4.350 -0.000 0.000 0.263 34 T C 0.575 175.294 174.700 0.032 0.000 1.143 34 T CA 0.639 62.742 62.100 0.005 0.000 1.090 34 T CB -0.027 68.836 68.868 -0.007 0.000 0.922 34 T HN 0.218 nan 8.240 nan 0.000 0.521 35 Q N 0.519 120.357 119.800 0.063 0.000 2.248 35 Q HA 0.360 4.700 4.340 -0.000 0.000 0.263 35 Q C 0.686 176.726 176.000 0.066 0.000 1.007 35 Q CA -0.338 55.507 55.803 0.070 0.000 0.877 35 Q CB 1.735 30.533 28.738 0.099 0.000 1.315 35 Q HN 0.372 nan 8.270 nan 0.000 0.454 36 K N -0.683 119.750 120.400 0.055 0.000 2.355 36 K HA 0.159 4.479 4.320 -0.000 0.000 0.198 36 K C -0.047 176.580 176.600 0.044 0.000 1.039 36 K CA 0.119 56.432 56.287 0.044 0.000 1.075 36 K CB 0.634 33.154 32.500 0.033 0.000 0.870 36 K HN 0.536 nan 8.250 nan 0.000 0.540 37 D N -0.739 119.694 120.400 0.054 0.000 2.622 37 D HA 0.022 4.662 4.640 -0.000 0.000 0.255 37 D C 0.146 176.485 176.300 0.065 0.000 1.246 37 D CA -0.574 53.457 54.000 0.052 0.000 0.795 37 D CB 0.953 41.781 40.800 0.047 0.000 1.369 37 D HN -0.236 nan 8.370 nan 0.000 0.425 38 Q N -0.102 119.734 119.800 0.061 0.000 2.062 38 Q HA -0.159 4.181 4.340 -0.000 0.000 0.209 38 Q C 1.918 177.986 176.000 0.114 0.000 0.996 38 Q CA 1.508 57.352 55.803 0.069 0.000 0.859 38 Q CB -0.388 28.378 28.738 0.047 0.000 0.920 38 Q HN 0.555 nan 8.270 nan 0.000 0.415 39 L N 0.884 122.172 121.223 0.107 0.000 1.989 39 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 39 L C 2.243 179.209 176.870 0.160 0.000 1.071 39 L CA 2.083 57.002 54.840 0.131 0.000 0.749 39 L CB -0.818 41.237 42.059 -0.007 0.000 0.890 39 L HN 0.069 nan 8.230 nan 0.000 0.431 40 S N -0.523 115.237 115.700 0.099 0.000 2.382 40 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 40 S C 1.948 176.623 174.600 0.124 0.000 1.027 40 S CA 1.162 59.416 58.200 0.090 0.000 0.991 40 S CB -0.390 62.848 63.200 0.064 0.000 0.823 40 S HN 0.458 nan 8.310 nan 0.000 0.469 41 R N 0.101 120.685 120.500 0.140 0.000 2.081 41 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 41 R C 2.091 178.501 176.300 0.182 0.000 1.131 41 R CA 1.397 57.590 56.100 0.155 0.000 0.960 41 R CB -0.497 29.860 30.300 0.095 0.000 0.856 41 R HN 0.427 nan 8.270 nan 0.000 0.436 42 F N 2.359 122.344 119.950 0.057 0.000 2.102 42 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 42 F C 2.125 178.076 175.800 0.252 0.000 1.105 42 F CA 1.636 59.701 58.000 0.108 0.000 1.239 42 F CB -0.261 38.774 39.000 0.057 0.000 0.991 42 F HN -0.050 nan 8.300 nan 0.000 0.474 43 Q N 0.053 119.893 119.800 0.066 0.000 2.119 43 Q HA -0.106 4.234 4.340 -0.000 0.000 0.201 43 Q C 2.348 178.333 176.000 -0.025 0.000 0.972 43 Q CA 1.288 57.081 55.803 -0.018 0.000 0.847 43 Q CB -0.541 28.218 28.738 0.034 0.000 0.903 43 Q HN 0.512 nan 8.270 nan 0.000 0.433 44 A N 0.259 123.120 122.820 0.068 0.000 2.125 44 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 44 A C 2.042 179.752 177.584 0.211 0.000 1.156 44 A CA 1.470 53.582 52.037 0.125 0.000 0.671 44 A CB -0.422 18.679 19.000 0.170 0.000 0.794 44 A HN 0.237 nan 8.150 nan 0.000 0.459 45 T N -1.468 113.190 114.554 0.173 0.000 3.067 45 T HA 0.016 4.366 4.350 -0.000 0.000 0.257 45 T C 1.915 176.764 174.700 0.247 0.000 1.105 45 T CA 0.642 62.905 62.100 0.271 0.000 1.104 45 T CB -0.209 68.780 68.868 0.202 0.000 0.925 45 T HN 0.591 nan 8.240 nan 0.000 0.498 46 R N 1.311 121.735 120.500 -0.127 0.000 2.113 46 R HA -0.132 4.208 4.340 -0.000 0.000 0.244 46 R C -1.003 175.161 176.300 -0.227 0.000 1.142 46 R CA 1.893 57.629 56.100 -0.607 0.000 0.953 46 R CB -0.928 28.715 30.300 -1.095 0.000 0.860 46 R HN 0.305 nan 8.270 nan 0.000 0.438 47 P HA -0.121 nan 4.420 nan 0.000 0.220 47 P C 0.479 177.623 177.300 -0.261 0.000 1.148 47 P CA 1.336 64.284 63.100 -0.255 0.000 0.803 47 P CB -0.035 31.423 31.700 -0.403 0.000 0.782 48 F N -3.488 116.512 119.950 0.084 0.000 2.387 48 F HA -0.005 4.522 4.527 -0.000 0.000 0.294 48 F C 2.361 178.347 175.800 0.310 0.000 1.093 48 F CA 0.553 58.649 58.000 0.160 0.000 1.420 48 F CB -1.001 38.076 39.000 0.130 0.000 1.086 48 F HN -0.151 nan 8.300 nan 0.000 0.531 49 Y N 1.425 121.921 120.300 0.327 0.000 2.163 49 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 49 Y C 2.761 178.785 175.900 0.206 0.000 1.136 49 Y CA 2.196 60.485 58.100 0.315 0.000 1.147 49 Y CB -0.876 37.848 38.460 0.439 0.000 0.987 49 Y HN -0.048 nan 8.280 nan 0.000 0.509 50 R N 0.716 121.322 120.500 0.176 0.000 2.119 50 R HA -0.190 4.150 4.340 -0.000 0.000 0.246 50 R C 1.890 178.220 176.300 0.049 0.000 1.146 50 R CA 2.048 58.170 56.100 0.037 0.000 0.962 50 R CB -1.363 28.915 30.300 -0.038 0.000 0.863 50 R HN 0.473 nan 8.270 nan 0.000 0.442 51 E N -0.142 120.131 120.200 0.123 0.000 2.152 51 E HA 0.041 4.391 4.350 -0.000 0.000 0.192 51 E C 2.450 179.230 176.600 0.300 0.000 0.983 51 E CA 1.169 57.723 56.400 0.257 0.000 0.818 51 E CB -0.455 29.416 29.700 0.285 0.000 0.758 51 E HN 0.650 nan 8.360 nan 0.000 0.467 52 A N 1.113 124.036 122.820 0.173 0.000 1.858 52 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 52 A C 2.610 180.082 177.584 -0.188 0.000 1.190 52 A CA 1.604 53.513 52.037 -0.213 0.000 0.617 52 A CB -0.827 18.113 19.000 -0.101 0.000 0.827 52 A HN 0.130 nan 8.150 nan 0.000 0.443 53 V N 0.074 119.871 119.914 -0.196 0.000 2.282 53 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 53 V C 2.662 178.730 176.094 -0.045 0.000 1.057 53 V CA 2.435 64.648 62.300 -0.145 0.000 1.032 53 V CB -0.812 30.923 31.823 -0.147 0.000 0.645 53 V HN 0.643 nan 8.190 nan 0.000 0.447 54 R N -1.043 119.463 120.500 0.010 0.000 2.148 54 R HA -0.153 4.187 4.340 -0.000 0.000 0.227 54 R C 1.993 178.298 176.300 0.008 0.000 1.103 54 R CA 1.342 57.455 56.100 0.022 0.000 0.983 54 R CB -0.151 30.181 30.300 0.054 0.000 0.874 54 R HN 0.617 nan 8.270 nan 0.000 0.451 55 H N -1.597 117.447 119.070 -0.043 0.000 2.539 55 H HA 0.196 4.752 4.556 -0.000 0.000 0.267 55 H C 0.915 176.252 175.328 0.016 0.000 0.982 55 H CA 0.859 56.908 56.048 0.003 0.000 1.146 55 H CB 0.893 30.574 29.762 -0.134 0.000 1.382 55 H HN 0.492 nan 8.280 nan 0.000 0.577 56 G N 0.114 108.931 108.800 0.029 0.000 2.141 56 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.242 56 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.242 56 G C 0.988 175.866 174.900 -0.036 0.000 0.982 56 G CA 0.451 45.539 45.100 -0.019 0.000 0.662 56 G HN 0.420 nan 8.290 nan 0.000 0.527 57 L N -0.739 120.450 121.223 -0.058 0.000 2.341 57 L HA 0.218 4.558 4.340 -0.000 0.000 0.214 57 L C 2.602 179.454 176.870 -0.031 0.000 1.115 57 L CA 0.511 55.311 54.840 -0.067 0.000 0.820 57 L CB -0.206 41.755 42.059 -0.164 0.000 0.944 57 L HN 0.280 nan 8.230 nan 0.000 0.452 58 I N -0.315 120.231 120.570 -0.039 0.000 2.584 58 I HA -0.169 4.001 4.170 -0.000 0.000 0.255 58 I C 2.444 178.600 176.117 0.065 0.000 1.145 58 I CA 1.253 62.573 61.300 0.033 0.000 1.462 58 I CB -0.324 37.697 38.000 0.036 0.000 1.102 58 I HN 0.075 nan 8.210 nan 0.000 0.433 59 K N 0.625 121.044 120.400 0.032 0.000 2.155 59 K HA -0.007 4.313 4.320 -0.000 0.000 0.203 59 K C 1.955 178.558 176.600 0.005 0.000 1.052 59 K CA 1.091 57.396 56.287 0.029 0.000 0.948 59 K CB -0.039 32.465 32.500 0.005 0.000 0.728 59 K HN 0.291 nan 8.250 nan 0.000 0.448 60 A N 0.602 123.415 122.820 -0.012 0.000 2.239 60 A HA -0.060 4.260 4.320 -0.000 0.000 0.209 60 A C 1.382 178.961 177.584 -0.008 0.000 1.171 60 A CA 0.676 52.698 52.037 -0.025 0.000 0.768 60 A CB -0.028 18.950 19.000 -0.037 0.000 0.790 60 A HN 0.250 nan 8.150 nan 0.000 0.478 61 Q N -0.575 119.231 119.800 0.009 0.000 2.403 61 Q HA 0.164 4.504 4.340 -0.000 0.000 0.203 61 Q C -0.163 175.827 176.000 -0.016 0.000 0.932 61 Q CA 0.426 56.232 55.803 0.005 0.000 0.945 61 Q CB 0.091 28.841 28.738 0.020 0.000 1.045 61 Q HN 0.385 nan 8.270 nan 0.000 0.511 62 V N 2.231 122.138 119.914 -0.010 0.000 2.555 62 V HA 0.347 4.467 4.120 -0.000 0.000 0.302 62 V C -2.364 173.717 176.094 -0.022 0.000 1.038 62 V CA -2.300 59.992 62.300 -0.014 0.000 0.887 62 V CB 1.906 33.737 31.823 0.013 0.000 0.991 62 V HN -0.053 nan 8.190 nan 0.000 0.434 63 P HA 0.269 nan 4.420 nan 0.000 0.269 63 P C 1.048 178.330 177.300 -0.030 0.000 1.215 63 P CA 0.004 63.084 63.100 -0.033 0.000 0.780 63 P CB 0.773 32.456 31.700 -0.029 0.000 0.898 64 I N 3.416 123.962 120.570 -0.040 0.000 2.208 64 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 64 I C -0.625 175.477 176.117 -0.024 0.000 1.097 64 I CA 1.831 63.109 61.300 -0.036 0.000 1.363 64 I CB -1.611 36.360 38.000 -0.049 0.000 1.051 64 I HN 0.452 nan 8.210 nan 0.000 0.413 65 P HA -0.140 nan 4.420 nan 0.000 0.221 65 P C 1.181 178.476 177.300 -0.008 0.000 1.145 65 P CA 1.098 64.189 63.100 -0.015 0.000 0.795 65 P CB 0.080 31.771 31.700 -0.015 0.000 0.775 66 L N -2.323 118.896 121.223 -0.007 0.000 2.667 66 L HA 0.386 4.726 4.340 -0.000 0.000 0.232 66 L C 1.613 178.489 176.870 0.011 0.000 1.138 66 L CA 0.728 55.571 54.840 0.004 0.000 0.921 66 L CB -1.151 40.910 42.059 0.004 0.000 1.180 66 L HN 0.134 nan 8.230 nan 0.000 0.487 67 G N -1.536 107.266 108.800 0.002 0.000 2.175 67 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.244 67 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.244 67 G C 0.797 175.700 174.900 0.005 0.000 0.982 67 G CA 0.080 45.182 45.100 0.005 0.000 0.641 67 G HN 0.627 nan 8.290 nan 0.000 0.527 68 G N -0.844 107.957 108.800 0.002 0.000 2.494 68 G HA2 0.582 4.542 3.960 -0.000 0.000 0.270 68 G HA3 0.582 4.542 3.960 -0.000 0.000 0.270 68 G C 0.992 175.876 174.900 -0.026 0.000 1.423 68 G CA 1.270 46.368 45.100 -0.003 0.000 1.055 68 G HN 1.262 nan 8.290 nan 0.000 0.536 69 T N -2.960 111.570 114.554 -0.039 0.000 3.209 69 T HA 0.290 4.640 4.350 -0.000 0.000 0.295 69 T C 0.862 175.508 174.700 -0.090 0.000 0.977 69 T CA -0.226 61.835 62.100 -0.065 0.000 0.922 69 T CB -0.234 68.592 68.868 -0.070 0.000 1.152 69 T HN 0.409 nan 8.240 nan 0.000 0.527 70 M N 2.621 122.176 119.600 -0.075 0.000 2.390 70 M HA 0.122 4.602 4.480 -0.000 0.000 0.353 70 M C 0.952 177.160 176.300 -0.154 0.000 1.623 70 M CA 0.634 55.877 55.300 -0.094 0.000 1.065 70 M CB 0.416 32.980 32.600 -0.060 0.000 2.025 70 M HN 0.188 nan 8.290 nan 0.000 0.461 71 E N 2.357 122.392 120.200 -0.275 0.000 2.122 71 E HA 0.013 4.363 4.350 -0.000 0.000 0.190 71 E C 0.252 176.621 176.600 -0.386 0.000 0.977 71 E CA 0.830 56.954 56.400 -0.460 0.000 0.820 71 E CB 0.257 29.393 29.700 -0.941 0.000 0.770 71 E HN 0.866 nan 8.360 nan 0.000 0.462 72 S N -1.461 114.084 115.700 -0.258 0.000 2.656 72 S HA 0.095 4.565 4.470 -0.000 0.000 0.265 72 S C -0.139 174.490 174.600 0.049 0.000 1.110 72 S CA -0.784 57.403 58.200 -0.022 0.000 0.821 72 S CB 0.361 63.619 63.200 0.096 0.000 1.099 72 S HN -0.021 nan 8.310 nan 0.000 0.471 73 L N 1.497 122.739 121.223 0.031 0.000 2.240 73 L HA 0.246 4.586 4.340 -0.000 0.000 0.211 73 L C 2.529 179.393 176.870 -0.011 0.000 1.106 73 L CA 1.358 56.209 54.840 0.018 0.000 0.793 73 L CB -0.796 41.272 42.059 0.016 0.000 0.927 73 L HN 0.719 nan 8.230 nan 0.000 0.446 74 V N -1.177 118.691 119.914 -0.076 0.000 2.427 74 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 74 V C 2.393 178.332 176.094 -0.258 0.000 1.051 74 V CA 1.425 63.539 62.300 -0.310 0.000 1.048 74 V CB -0.641 30.864 31.823 -0.530 0.000 0.666 74 V HN 0.473 nan 8.190 nan 0.000 0.456 75 H N 0.025 118.993 119.070 -0.171 0.000 2.321 75 H HA -0.178 4.378 4.556 0.000 0.000 0.300 75 H C 2.286 177.592 175.328 -0.037 0.000 1.087 75 H CA 1.935 57.925 56.048 -0.098 0.000 1.319 75 H CB -0.174 29.545 29.762 -0.071 0.000 1.379 75 H HN 0.427 nan 8.280 nan 0.000 0.501 76 E N 0.542 120.810 120.200 0.113 0.000 2.070 76 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 76 E C 2.275 178.932 176.600 0.095 0.000 1.004 76 E CA 1.782 58.234 56.400 0.087 0.000 0.805 76 E CB -0.219 29.516 29.700 0.058 0.000 0.744 76 E HN 0.304 nan 8.360 nan 0.000 0.451 77 S N -0.204 115.542 115.700 0.077 0.000 2.359 77 S HA -0.147 4.322 4.470 -0.000 0.000 0.224 77 S C 2.001 176.720 174.600 0.198 0.000 1.035 77 S CA 1.334 59.620 58.200 0.145 0.000 1.018 77 S CB -0.370 62.953 63.200 0.206 0.000 0.876 77 S HN 0.295 nan 8.310 nan 0.000 0.448 78 I N 1.167 121.828 120.570 0.152 0.000 2.179 78 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 78 I C 2.056 178.281 176.117 0.180 0.000 1.088 78 I CA 1.233 62.642 61.300 0.181 0.000 1.357 78 I CB -0.348 37.693 38.000 0.068 0.000 1.051 78 I HN 0.254 nan 8.210 nan 0.000 0.409 79 I N 0.315 120.983 120.570 0.162 0.000 2.179 79 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 79 I C 2.388 178.641 176.117 0.227 0.000 1.088 79 I CA 1.504 62.916 61.300 0.185 0.000 1.357 79 I CB -0.287 37.811 38.000 0.164 0.000 1.051 79 I HN 0.196 nan 8.210 nan 0.000 0.409 80 L N 0.146 121.508 121.223 0.231 0.000 2.056 80 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 80 L C 2.596 179.675 176.870 0.348 0.000 1.078 80 L CA 1.312 56.343 54.840 0.319 0.000 0.749 80 L CB -0.728 41.450 42.059 0.198 0.000 0.901 80 L HN 0.314 nan 8.230 nan 0.000 0.433 81 E N 0.413 120.754 120.200 0.235 0.000 2.097 81 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 81 E C 1.976 178.718 176.600 0.237 0.000 1.000 81 E CA 1.402 57.929 56.400 0.212 0.000 0.804 81 E CB 0.172 29.982 29.700 0.183 0.000 0.740 81 E HN 0.375 nan 8.360 nan 0.000 0.454 82 E N 0.085 120.418 120.200 0.223 0.000 2.208 82 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 82 E C 2.025 178.736 176.600 0.185 0.000 0.988 82 E CA 0.363 56.875 56.400 0.187 0.000 0.828 82 E CB -0.046 29.759 29.700 0.174 0.000 0.763 82 E HN 0.251 nan 8.360 nan 0.000 0.478 83 L N -0.494 120.869 121.223 0.234 0.000 2.023 83 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 83 L C 2.039 178.951 176.870 0.071 0.000 1.073 83 L CA 1.364 56.303 54.840 0.166 0.000 0.745 83 L CB -0.865 41.320 42.059 0.209 0.000 0.900 83 L HN 0.048 nan 8.230 nan 0.000 0.435 84 F N -0.560 119.471 119.950 0.135 0.000 2.502 84 F HA -0.016 4.511 4.527 -0.000 0.000 0.298 84 F C 2.311 178.175 175.800 0.107 0.000 1.111 84 F CA 0.753 58.834 58.000 0.135 0.000 1.445 84 F CB -0.789 38.294 39.000 0.138 0.000 1.081 84 F HN 0.058 nan 8.300 nan 0.000 0.558 85 A N -0.766 122.190 122.820 0.227 0.000 2.168 85 A HA 0.051 4.371 4.320 -0.000 0.000 0.215 85 A C 2.026 179.653 177.584 0.073 0.000 1.152 85 A CA 1.437 53.559 52.037 0.143 0.000 0.716 85 A CB -0.572 18.507 19.000 0.132 0.000 0.794 85 A HN 0.200 nan 8.150 nan 0.000 0.465 86 V N -1.333 118.610 119.914 0.048 0.000 2.870 86 V HA 0.210 4.330 4.120 -0.000 0.000 0.232 86 V C 0.317 176.390 176.094 -0.034 0.000 1.161 86 V CA 1.039 63.336 62.300 -0.005 0.000 1.204 86 V CB 0.290 32.103 31.823 -0.016 0.000 1.003 86 V HN 0.524 nan 8.190 nan 0.000 0.499 87 E N -0.351 119.810 120.200 -0.065 0.000 2.313 87 E HA 0.343 4.693 4.350 -0.000 0.000 0.280 87 E C -2.574 173.904 176.600 -0.203 0.000 0.898 87 E CA -1.511 54.837 56.400 -0.088 0.000 0.803 87 E CB 2.192 31.844 29.700 -0.079 0.000 1.286 87 E HN 0.046 nan 8.360 nan 0.000 0.401 88 P HA 0.059 nan 4.420 nan 0.000 0.226 88 P C -0.219 176.990 177.300 -0.152 0.000 1.153 88 P CA 0.642 63.535 63.100 -0.345 0.000 0.777 88 P CB 0.245 32.035 31.700 0.151 0.000 0.794 89 A N -0.702 122.067 122.820 -0.085 0.000 2.462 89 A HA 0.322 4.642 4.320 -0.000 0.000 0.243 89 A C 1.328 178.931 177.584 0.033 0.000 1.076 89 A CA 1.065 53.070 52.037 -0.054 0.000 0.773 89 A CB -0.839 18.053 19.000 -0.181 0.000 1.010 89 A HN 0.187 nan 8.150 nan 0.000 0.493 90 T N 1.406 116.050 114.554 0.150 0.000 12.481 90 T HA -0.301 4.049 4.350 -0.000 0.000 0.418 90 T C 1.926 176.793 174.700 0.279 0.000 1.450 90 T CA 2.333 64.611 62.100 0.296 0.000 2.393 90 T CB -1.793 67.305 68.868 0.384 0.000 2.837 90 T HN 0.879 nan 8.240 nan 0.000 0.792 91 S N 0.619 116.382 115.700 0.105 0.000 2.372 91 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 91 S C 1.787 176.498 174.600 0.185 0.000 1.044 91 S CA 1.877 60.070 58.200 -0.012 0.000 1.050 91 S CB -0.413 62.413 63.200 -0.623 0.000 0.901 91 S HN 0.567 nan 8.310 nan 0.000 0.447 92 I N 1.538 122.230 120.570 0.203 0.000 2.361 92 I HA -0.177 3.993 4.170 -0.000 0.000 0.251 92 I C 2.023 178.310 176.117 0.284 0.000 1.133 92 I CA 1.459 62.995 61.300 0.393 0.000 1.413 92 I CB -0.498 37.688 38.000 0.310 0.000 1.073 92 I HN 0.213 nan 8.210 nan 0.000 0.424 93 T N 0.611 115.321 114.554 0.260 0.000 2.857 93 T HA -0.010 4.339 4.350 -0.000 0.000 0.266 93 T C 1.944 176.829 174.700 0.309 0.000 1.048 93 T CA 1.652 63.871 62.100 0.197 0.000 1.139 93 T CB -0.309 68.630 68.868 0.118 0.000 0.874 93 T HN 0.309 nan 8.240 nan 0.000 0.455 94 I N 1.928 122.765 120.570 0.444 0.000 2.208 94 I HA -0.183 3.986 4.170 -0.000 0.000 0.245 94 I C 2.685 178.958 176.117 0.259 0.000 1.097 94 I CA 1.196 62.740 61.300 0.406 0.000 1.363 94 I CB -0.617 37.575 38.000 0.321 0.000 1.051 94 I HN 0.185 nan 8.210 nan 0.000 0.413 95 V N -1.091 118.972 119.914 0.248 0.000 2.488 95 V HA 0.006 4.126 4.120 -0.000 0.000 0.246 95 V C 2.609 178.747 176.094 0.073 0.000 1.046 95 V CA 1.219 63.614 62.300 0.159 0.000 1.053 95 V CB -1.135 30.799 31.823 0.186 0.000 0.679 95 V HN 0.287 nan 8.190 nan 0.000 0.458 96 A N 0.962 123.835 122.820 0.088 0.000 1.908 96 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 96 A C 2.362 179.939 177.584 -0.011 0.000 1.181 96 A CA 2.882 54.928 52.037 0.013 0.000 0.627 96 A CB -1.462 17.549 19.000 0.017 0.000 0.818 96 A HN 0.559 nan 8.150 nan 0.000 0.445 97 T N 0.204 114.791 114.554 0.055 0.000 2.684 97 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 97 T C 2.247 176.912 174.700 -0.058 0.000 1.036 97 T CA 1.815 63.943 62.100 0.048 0.000 1.148 97 T CB -0.555 68.456 68.868 0.239 0.000 0.863 97 T HN 0.642 nan 8.240 nan 0.000 0.436 98 A N 1.283 124.093 122.820 -0.016 0.000 1.917 98 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 98 A C 2.313 179.819 177.584 -0.130 0.000 1.182 98 A CA 1.358 53.358 52.037 -0.063 0.000 0.633 98 A CB -0.910 18.083 19.000 -0.012 0.000 0.819 98 A HN 0.485 nan 8.150 nan 0.000 0.448 99 L N -0.814 120.318 121.223 -0.151 0.000 2.056 99 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 99 L C 2.514 179.232 176.870 -0.253 0.000 1.078 99 L CA 1.714 56.407 54.840 -0.245 0.000 0.749 99 L CB -0.885 40.989 42.059 -0.308 0.000 0.901 99 L HN 0.474 nan 8.230 nan 0.000 0.433 100 G N -0.383 108.296 108.800 -0.203 0.000 2.471 100 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 100 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 100 G C 1.513 176.280 174.900 -0.222 0.000 1.125 100 G CA 0.358 45.346 45.100 -0.188 0.000 0.775 100 G HN 0.377 nan 8.290 nan 0.000 0.548 101 L N -0.740 120.326 121.223 -0.261 0.000 2.416 101 L HA 0.246 4.585 4.340 -0.000 0.000 0.216 101 L C 2.799 179.554 176.870 -0.191 0.000 1.098 101 L CA -0.015 54.657 54.840 -0.280 0.000 0.840 101 L CB -0.221 41.629 42.059 -0.348 0.000 0.981 101 L HN 0.158 nan 8.230 nan 0.000 0.462 102 M N 0.485 119.975 119.600 -0.182 0.000 2.089 102 M HA -0.194 4.286 4.480 -0.000 0.000 0.257 102 M C -0.528 175.689 176.300 -0.138 0.000 1.071 102 M CA 2.516 57.724 55.300 -0.154 0.000 1.096 102 M CB -0.931 31.566 32.600 -0.172 0.000 1.330 102 M HN 0.067 nan 8.290 nan 0.000 0.403 103 P HA -0.068 nan 4.420 nan 0.000 0.223 103 P C 1.309 178.541 177.300 -0.113 0.000 1.151 103 P CA 0.995 64.018 63.100 -0.128 0.000 0.787 103 P CB -0.014 31.608 31.700 -0.130 0.000 0.788 104 V N -0.640 119.206 119.914 -0.113 0.000 2.407 104 V HA -0.142 3.978 4.120 -0.000 0.000 0.245 104 V C 2.284 178.345 176.094 -0.054 0.000 1.041 104 V CA 1.254 63.507 62.300 -0.078 0.000 1.040 104 V CB -0.896 30.890 31.823 -0.062 0.000 0.671 104 V HN 0.040 nan 8.190 nan 0.000 0.455 105 I N -0.233 120.295 120.570 -0.069 0.000 2.286 105 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 105 I C 2.121 178.205 176.117 -0.055 0.000 1.115 105 I CA 1.685 62.952 61.300 -0.055 0.000 1.392 105 I CB -0.110 37.850 38.000 -0.067 0.000 1.065 105 I HN 0.265 nan 8.210 nan 0.000 0.418 106 L N 0.103 121.283 121.223 -0.072 0.000 2.375 106 L HA -0.002 4.338 4.340 -0.000 0.000 0.215 106 L C 1.761 178.585 176.870 -0.077 0.000 1.108 106 L CA -0.306 54.486 54.840 -0.079 0.000 0.830 106 L CB -0.430 41.568 42.059 -0.102 0.000 0.959 106 L HN 0.463 nan 8.230 nan 0.000 0.457 107 C N 0.119 119.376 119.300 -0.071 0.000 2.705 107 C HA 0.158 4.618 4.460 -0.000 0.000 0.348 107 C C 0.485 175.449 174.990 -0.043 0.000 1.386 107 C CA -0.645 58.335 59.018 -0.063 0.000 2.361 107 C CB -0.089 27.614 27.740 -0.062 0.000 2.486 107 C HN 0.557 nan 8.230 nan 0.000 0.728 108 D N 0.175 120.553 120.400 -0.035 0.000 2.943 108 D HA 0.337 4.977 4.640 -0.000 0.000 0.347 108 D C -0.363 175.931 176.300 -0.010 0.000 1.305 108 D CA 0.109 54.095 54.000 -0.023 0.000 0.870 108 D CB 0.031 40.815 40.800 -0.027 0.000 1.081 108 D HN 0.607 nan 8.370 nan 0.000 0.492 109 S N 0.712 116.411 115.700 -0.002 0.000 2.279 109 S HA 0.356 4.826 4.470 -0.000 0.000 0.176 109 S C -1.976 172.639 174.600 0.026 0.000 1.554 109 S CA -1.241 56.967 58.200 0.012 0.000 1.242 109 S CB 0.964 64.171 63.200 0.011 0.000 1.163 109 S HN -0.155 nan 8.310 nan 0.000 0.449 110 P HA -0.170 nan 4.420 nan 0.000 0.217 110 P C 1.764 179.084 177.300 0.034 0.000 1.151 110 P CA 1.591 64.705 63.100 0.023 0.000 0.849 110 P CB 0.055 31.765 31.700 0.015 0.000 0.787 111 S N -1.611 114.112 115.700 0.039 0.000 2.402 111 S HA -0.108 4.362 4.470 -0.000 0.000 0.229 111 S C 1.862 176.508 174.600 0.077 0.000 1.021 111 S CA 0.905 59.131 58.200 0.043 0.000 0.974 111 S CB -1.342 61.882 63.200 0.040 0.000 0.800 111 S HN -0.061 nan 8.310 nan 0.000 0.484 112 L N 1.753 123.048 121.223 0.120 0.000 2.072 112 L HA 0.078 4.418 4.340 -0.000 0.000 0.205 112 L C 2.877 179.901 176.870 0.256 0.000 1.079 112 L CA 1.633 56.623 54.840 0.249 0.000 0.752 112 L CB -1.051 41.118 42.059 0.183 0.000 0.906 112 L HN 0.395 nan 8.230 nan 0.000 0.436 113 Q N -1.024 118.856 119.800 0.135 0.000 2.030 113 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 113 Q C 2.146 178.205 176.000 0.097 0.000 0.986 113 Q CA 1.576 57.443 55.803 0.106 0.000 0.843 113 Q CB -0.297 28.473 28.738 0.054 0.000 0.904 113 Q HN 0.406 nan 8.270 nan 0.000 0.420 114 E N 1.309 121.543 120.200 0.058 0.000 2.049 114 E HA -0.248 4.102 4.350 -0.000 0.000 0.198 114 E C 1.931 178.534 176.600 0.005 0.000 1.007 114 E CA 1.409 57.825 56.400 0.028 0.000 0.809 114 E CB -0.045 29.661 29.700 0.009 0.000 0.749 114 E HN 0.188 nan 8.360 nan 0.000 0.450 115 K N -0.892 119.482 120.400 -0.043 0.000 2.002 115 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 115 K C 2.180 178.612 176.600 -0.280 0.000 1.048 115 K CA 1.610 57.761 56.287 -0.227 0.000 0.930 115 K CB -0.185 32.080 32.500 -0.392 0.000 0.714 115 K HN 0.044 nan 8.250 nan 0.000 0.438 116 F N 0.403 120.402 119.950 0.081 0.000 2.569 116 F HA 0.099 4.626 4.527 -0.000 0.000 0.295 116 F C 1.700 177.637 175.800 0.229 0.000 1.115 116 F CA 0.358 58.437 58.000 0.132 0.000 1.450 116 F CB 0.152 39.208 39.000 0.095 0.000 1.107 116 F HN -0.056 nan 8.300 nan 0.000 0.563 117 L N -0.264 121.147 121.223 0.313 0.000 2.509 117 L HA -0.031 4.309 4.340 -0.000 0.000 0.222 117 L C 2.349 179.411 176.870 0.320 0.000 1.123 117 L CA 0.457 55.495 54.840 0.329 0.000 0.856 117 L CB -0.427 41.732 42.059 0.167 0.000 0.985 117 L HN 0.071 nan 8.230 nan 0.000 0.456 118 K N 1.286 121.793 120.400 0.178 0.000 2.044 118 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 118 K C -0.499 176.126 176.600 0.042 0.000 1.049 118 K CA 1.689 58.024 56.287 0.080 0.000 0.927 118 K CB -0.719 31.788 32.500 0.013 0.000 0.713 118 K HN 0.168 nan 8.250 nan 0.000 0.443 119 P HA -0.127 nan 4.420 nan 0.000 0.218 119 P C 0.677 177.828 177.300 -0.248 0.000 1.148 119 P CA 1.271 64.238 63.100 -0.222 0.000 0.822 119 P CB -0.033 31.396 31.700 -0.452 0.000 0.784 120 F N -0.789 119.201 119.950 0.067 0.000 2.615 120 F HA 0.081 4.608 4.527 -0.000 0.000 0.297 120 F C 1.973 177.792 175.800 0.032 0.000 1.124 120 F CA 0.553 58.591 58.000 0.063 0.000 1.451 120 F CB -0.846 38.199 39.000 0.076 0.000 1.103 120 F HN -0.096 nan 8.300 nan 0.000 0.569 121 I N -2.419 118.252 120.570 0.169 0.000 3.883 121 I HA 0.144 4.314 4.170 -0.000 0.000 0.326 121 I C 1.839 177.979 176.117 0.038 0.000 1.283 121 I CA 0.530 61.884 61.300 0.090 0.000 1.161 121 I CB -0.442 37.603 38.000 0.075 0.000 1.012 121 I HN 0.037 nan 8.210 nan 0.000 0.421 122 S N 1.044 116.755 115.700 0.019 0.000 2.461 122 S HA 0.175 4.645 4.470 -0.000 0.000 0.228 122 S C 1.845 176.438 174.600 -0.011 0.000 1.005 122 S CA 0.651 58.847 58.200 -0.005 0.000 0.942 122 S CB -0.418 62.768 63.200 -0.024 0.000 0.776 122 S HN 0.832 nan 8.310 nan 0.000 0.514 123 G N 0.552 109.346 108.800 -0.010 0.000 2.143 123 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.249 123 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.249 123 G C -0.269 174.616 174.900 -0.024 0.000 0.981 123 G CA 0.335 45.424 45.100 -0.018 0.000 0.665 123 G HN 0.643 nan 8.290 nan 0.000 0.528 124 E N -1.063 119.122 120.200 -0.025 0.000 2.367 124 E HA 0.590 4.940 4.350 -0.000 0.000 0.273 124 E C 0.675 177.262 176.600 -0.020 0.000 0.903 124 E CA -0.447 55.938 56.400 -0.025 0.000 0.764 124 E CB 1.950 31.634 29.700 -0.026 0.000 1.252 124 E HN 1.468 nan 8.360 nan 0.000 0.446 125 G N 1.482 110.275 108.800 -0.011 0.000 2.645 125 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.239 125 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.239 125 G C -0.609 174.328 174.900 0.062 0.000 1.331 125 G CA -0.220 44.888 45.100 0.012 0.000 0.890 125 G HN 0.515 nan 8.290 nan 0.000 0.572 126 E N 1.192 121.494 120.200 0.170 0.000 3.898 126 E HA 0.399 4.749 4.350 -0.000 0.000 0.219 126 E C -2.431 174.568 176.600 0.664 0.000 1.207 126 E CA -1.200 55.476 56.400 0.459 0.000 1.240 126 E CB 1.508 31.480 29.700 0.453 0.000 1.239 126 E HN 0.513 nan 8.360 nan 0.000 0.422 127 P HA 0.144 nan 4.420 nan 0.000 0.275 127 P C -0.452 177.156 177.300 0.514 0.000 1.227 127 P CA -0.174 63.049 63.100 0.206 0.000 0.781 127 P CB 1.215 32.672 31.700 -0.406 0.000 0.906 128 L N 1.745 123.219 121.223 0.418 0.000 2.342 128 L HA 0.798 5.138 4.340 -0.000 0.000 0.271 128 L C 0.247 177.390 176.870 0.456 0.000 1.008 128 L CA -0.910 54.147 54.840 0.361 0.000 0.818 128 L CB 2.061 44.095 42.059 -0.042 0.000 1.296 128 L HN 0.405 nan 8.230 nan 0.000 0.427 129 A N 1.439 124.424 122.820 0.275 0.000 2.423 129 A HA 0.857 5.177 4.320 -0.000 0.000 0.304 129 A C -0.965 176.623 177.584 0.007 0.000 1.104 129 A CA -0.532 51.562 52.037 0.094 0.000 0.757 129 A CB 2.121 20.996 19.000 -0.209 0.000 1.313 129 A HN 0.506 nan 8.150 nan 0.000 0.423 130 S N 0.082 115.772 115.700 -0.017 0.000 2.566 130 S HA 0.487 4.957 4.470 -0.000 0.000 0.273 130 S C -1.912 172.660 174.600 -0.046 0.000 1.157 130 S CA -0.436 57.745 58.200 -0.030 0.000 0.938 130 S CB 1.155 64.354 63.200 -0.001 0.000 1.087 130 S HN 1.370 nan 8.310 nan 0.000 0.474 131 L N 6.086 127.264 121.223 -0.075 0.000 2.288 131 L HA 0.559 4.899 4.340 -0.000 0.000 0.283 131 L C -0.352 176.535 176.870 0.028 0.000 1.072 131 L CA 0.080 54.876 54.840 -0.073 0.000 0.862 131 L CB 0.078 42.009 42.059 -0.214 0.000 1.245 131 L HN 0.781 nan 8.230 nan 0.000 0.432 132 M N 4.927 124.558 119.600 0.051 0.000 2.775 132 M HA 0.119 4.599 4.480 -0.000 0.000 0.313 132 M C 0.702 177.068 176.300 0.110 0.000 1.429 132 M CA 0.155 55.508 55.300 0.088 0.000 1.494 132 M CB -0.078 32.584 32.600 0.103 0.000 1.274 132 M HN 0.649 nan 8.290 nan 0.000 0.491 133 H N 0.128 119.205 119.070 0.013 0.000 2.426 133 H HA 0.239 4.795 4.556 -0.000 0.000 0.286 133 H C 0.261 175.507 175.328 -0.138 0.000 0.990 133 H CA 0.150 56.141 56.048 -0.096 0.000 1.237 133 H CB 0.779 30.470 29.762 -0.118 0.000 1.466 133 H HN 0.430 nan 8.280 nan 0.000 0.525 134 S N 1.341 116.988 115.700 -0.089 0.000 2.573 134 S HA 0.103 4.573 4.470 -0.000 0.000 0.277 134 S C -0.123 174.446 174.600 -0.051 0.000 1.346 134 S CA 0.104 58.252 58.200 -0.087 0.000 1.034 134 S CB 1.109 64.394 63.200 0.143 0.000 0.879 134 S HN 0.387 nan 8.310 nan 0.000 0.528 135 E N 1.003 121.177 120.200 -0.043 0.000 2.393 135 E HA 0.247 4.597 4.350 -0.000 0.000 0.273 135 E C -2.105 174.468 176.600 -0.045 0.000 0.918 135 E CA -2.149 54.214 56.400 -0.063 0.000 0.773 135 E CB 1.382 31.031 29.700 -0.086 0.000 1.275 135 E HN 0.172 nan 8.360 nan 0.000 0.451 136 P HA -0.188 nan 4.420 nan 0.000 0.216 136 P C 0.437 177.710 177.300 -0.045 0.000 1.154 136 P CA 1.542 64.541 63.100 -0.170 0.000 0.865 136 P CB 0.142 31.712 31.700 -0.216 0.000 0.789 137 N N -1.362 117.322 118.700 -0.025 0.000 2.467 137 N HA 0.134 4.874 4.740 -0.000 0.000 0.184 137 N C 0.714 176.231 175.510 0.012 0.000 1.106 137 N CA 0.384 53.434 53.050 -0.001 0.000 0.892 137 N CB 0.068 38.556 38.487 0.002 0.000 0.969 137 N HN 0.152 nan 8.380 nan 0.000 0.454 138 G N 0.112 108.920 108.800 0.012 0.000 2.612 138 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.686 138 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.686 138 G C 0.176 175.057 174.900 -0.032 0.000 1.274 138 G CA -0.160 44.945 45.100 0.007 0.000 0.849 138 G HN 0.154 nan 8.290 nan 0.000 0.595 139 T N -3.052 111.467 114.554 -0.058 0.000 3.130 139 T HA 0.599 4.949 4.350 -0.000 0.000 0.288 139 T C 2.096 176.833 174.700 0.060 0.000 0.936 139 T CA 1.321 63.368 62.100 -0.090 0.000 0.897 139 T CB 0.666 69.297 68.868 -0.395 0.000 1.178 139 T HN 2.058 nan 8.240 nan 0.000 0.543 140 A N 2.610 125.462 122.820 0.053 0.000 2.024 140 A HA -0.009 4.311 4.320 -0.000 0.000 0.220 140 A C 1.685 179.370 177.584 0.169 0.000 1.164 140 A CA 1.450 53.542 52.037 0.093 0.000 0.643 140 A CB -0.702 18.318 19.000 0.033 0.000 0.806 140 A HN 0.620 nan 8.150 nan 0.000 0.451 141 N N -0.707 118.090 118.700 0.162 0.000 2.234 141 N HA 0.064 4.804 4.740 -0.000 0.000 0.227 141 N C 1.018 176.620 175.510 0.153 0.000 1.151 141 N CA 0.145 53.267 53.050 0.121 0.000 0.865 141 N CB 0.152 38.676 38.487 0.062 0.000 1.066 141 N HN 0.819 nan 8.380 nan 0.000 0.515 142 W N 0.406 121.694 121.300 -0.021 0.000 2.387 142 W HA -0.020 4.640 4.660 -0.000 0.000 0.272 142 W C 0.027 176.546 176.519 0.000 0.000 1.224 142 W CA 0.459 57.795 57.345 -0.016 0.000 1.210 142 W CB -0.661 28.787 29.460 -0.020 0.000 1.125 142 W HN 0.104 nan 8.180 nan 0.000 0.572 143 L N 0.928 121.858 121.223 -0.490 0.000 2.640 143 L HA 0.185 4.525 4.340 -0.000 0.000 0.230 143 L C 1.310 178.037 176.870 -0.238 0.000 1.123 143 L CA 0.010 54.528 54.840 -0.538 0.000 0.900 143 L CB -0.431 41.218 42.059 -0.683 0.000 1.146 143 L HN -0.118 nan 8.230 nan 0.000 0.484 144 Q N 2.609 122.334 119.800 -0.126 0.000 2.286 144 Q HA 0.009 4.349 4.340 -0.000 0.000 0.265 144 Q C 0.078 176.040 176.000 -0.063 0.000 1.080 144 Q CA 0.108 55.868 55.803 -0.073 0.000 0.906 144 Q CB 0.613 29.333 28.738 -0.030 0.000 1.227 144 Q HN 0.076 nan 8.270 nan 0.000 0.409 145 K N 2.902 123.264 120.400 -0.065 0.000 2.436 145 K HA 0.076 4.396 4.320 -0.000 0.000 0.282 145 K C 0.523 177.104 176.600 -0.032 0.000 1.044 145 K CA 1.125 57.382 56.287 -0.050 0.000 1.028 145 K CB 0.036 32.507 32.500 -0.049 0.000 0.919 145 K HN 0.939 nan 8.250 nan 0.000 0.474 146 G N 2.548 111.334 108.800 -0.023 0.000 2.213 146 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.226 146 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.226 146 G C 0.350 175.245 174.900 -0.008 0.000 0.992 146 G CA -0.192 44.900 45.100 -0.014 0.000 0.632 146 G HN 0.917 nan 8.290 nan 0.000 0.511 147 G N 0.177 108.971 108.800 -0.009 0.000 2.522 147 G HA2 0.642 4.602 3.960 -0.000 0.000 0.304 147 G HA3 0.642 4.602 3.960 -0.000 0.000 0.304 147 G C -0.359 174.546 174.900 0.008 0.000 1.210 147 G CA -0.202 44.899 45.100 0.001 0.000 0.960 147 G HN 0.093 nan 8.290 nan 0.000 0.497 148 P HA 0.071 nan 4.420 nan 0.000 0.223 148 P C 1.237 178.557 177.300 0.033 0.000 1.151 148 P CA 1.207 64.321 63.100 0.023 0.000 0.787 148 P CB -0.076 31.638 31.700 0.024 0.000 0.788 149 G N 0.504 109.330 108.800 0.043 0.000 2.806 149 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.236 149 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.236 149 G C -0.359 174.596 174.900 0.093 0.000 1.387 149 G CA -0.481 44.662 45.100 0.071 0.000 0.884 149 G HN 0.290 nan 8.290 nan 0.000 0.560 150 L N 0.139 121.445 121.223 0.137 0.000 2.516 150 L HA 0.060 4.400 4.340 -0.000 0.000 0.288 150 L C 1.640 178.544 176.870 0.056 0.000 1.246 150 L CA 0.316 55.213 54.840 0.095 0.000 0.844 150 L CB 0.318 42.448 42.059 0.118 0.000 1.106 150 L HN 0.620 nan 8.230 nan 0.000 0.509 151 Q N -0.058 119.760 119.800 0.030 0.000 2.246 151 Q HA 0.133 4.473 4.340 -0.000 0.000 0.222 151 Q C -0.105 175.918 176.000 0.038 0.000 0.851 151 Q CA 0.210 56.032 55.803 0.033 0.000 0.945 151 Q CB 0.723 29.476 28.738 0.026 0.000 1.122 151 Q HN 0.638 nan 8.270 nan 0.000 0.508 152 T N 2.541 117.113 114.554 0.030 0.000 2.723 152 T HA 0.317 4.667 4.350 -0.000 0.000 0.297 152 T C 0.381 175.092 174.700 0.019 0.000 0.925 152 T CA -0.147 61.971 62.100 0.029 0.000 1.030 152 T CB 0.791 69.663 68.868 0.006 0.000 0.905 152 T HN 0.182 nan 8.240 nan 0.000 0.502 153 T N 0.245 114.820 114.554 0.034 0.000 2.948 153 T HA 0.854 5.204 4.350 -0.000 0.000 0.285 153 T C -0.443 174.294 174.700 0.061 0.000 1.019 153 T CA -1.098 61.033 62.100 0.051 0.000 1.013 153 T CB 1.849 70.756 68.868 0.065 0.000 1.117 153 T HN 0.643 nan 8.240 nan 0.000 0.533 154 A N 1.438 124.327 122.820 0.114 0.000 2.449 154 A HA 0.857 5.177 4.320 -0.000 0.000 0.302 154 A C -0.409 177.368 177.584 0.322 0.000 1.048 154 A CA -1.284 50.882 52.037 0.215 0.000 0.708 154 A CB 1.393 20.516 19.000 0.204 0.000 1.274 154 A HN 1.168 nan 8.150 nan 0.000 0.410 155 R N 1.282 121.965 120.500 0.305 0.000 2.673 155 R HA 0.627 4.967 4.340 -0.000 0.000 0.281 155 R C -1.138 175.100 176.300 -0.102 0.000 0.991 155 R CA -0.823 55.356 56.100 0.132 0.000 0.896 155 R CB 1.736 32.067 30.300 0.052 0.000 1.201 155 R HN 0.531 nan 8.270 nan 0.000 0.457 156 K N 2.147 122.236 120.400 -0.518 0.000 2.258 156 K HA 0.289 4.609 4.320 -0.000 0.000 0.284 156 K C -1.106 175.267 176.600 -0.378 0.000 1.051 156 K CA -0.542 55.237 56.287 -0.847 0.000 0.923 156 K CB 1.460 33.212 32.500 -1.246 0.000 1.046 156 K HN 0.431 nan 8.250 nan 0.000 0.474 157 V N 4.938 124.691 119.914 -0.269 0.000 2.340 157 V HA 0.309 4.429 4.120 -0.000 0.000 0.277 157 V C 0.681 176.701 176.094 -0.123 0.000 1.017 157 V CA 0.253 62.477 62.300 -0.127 0.000 0.820 157 V CB 0.306 32.124 31.823 -0.009 0.000 1.028 157 V HN 1.214 nan 8.190 nan 0.000 0.436 158 G N 5.304 114.020 108.800 -0.141 0.000 2.543 158 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.286 158 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.286 158 G C 0.511 175.317 174.900 -0.157 0.000 1.153 158 G CA 0.486 45.512 45.100 -0.123 0.000 0.968 158 G HN 1.030 nan 8.290 nan 0.000 0.544 159 N N 2.561 121.197 118.700 -0.107 0.000 2.376 159 N HA 0.252 4.992 4.740 -0.000 0.000 0.249 159 N C 0.276 175.805 175.510 0.031 0.000 1.140 159 N CA 0.964 53.964 53.050 -0.084 0.000 0.870 159 N CB 0.110 38.568 38.487 -0.049 0.000 1.124 159 N HN 1.047 nan 8.380 nan 0.000 0.505 160 E N -1.403 118.790 120.200 -0.010 0.000 2.456 160 E HA 0.515 4.865 4.350 -0.000 0.000 0.276 160 E C -1.518 175.085 176.600 0.005 0.000 0.981 160 E CA -1.048 55.425 56.400 0.121 0.000 0.814 160 E CB 0.804 30.582 29.700 0.131 0.000 1.382 160 E HN 0.020 nan 8.360 nan 0.000 0.459 161 W N 0.393 121.772 121.300 0.131 0.000 2.689 161 W HA 0.551 5.211 4.660 0.000 0.000 0.340 161 W C -1.074 175.496 176.519 0.085 0.000 1.060 161 W CA -0.665 56.740 57.345 0.099 0.000 1.218 161 W CB 2.087 31.588 29.460 0.068 0.000 1.410 161 W HN 0.268 nan 8.180 nan 0.000 0.528 162 V N 4.874 124.937 119.914 0.247 0.000 2.407 162 V HA 0.401 4.521 4.120 -0.000 0.000 0.291 162 V C -0.106 176.056 176.094 0.114 0.000 1.018 162 V CA -0.978 61.368 62.300 0.077 0.000 0.842 162 V CB 0.691 32.492 31.823 -0.036 0.000 0.996 162 V HN 0.382 nan 8.190 nan 0.000 0.426 163 I N 3.223 123.864 120.570 0.119 0.000 2.396 163 I HA 0.511 4.681 4.170 -0.000 0.000 0.292 163 I C 0.232 176.420 176.117 0.118 0.000 0.999 163 I CA 0.129 61.469 61.300 0.066 0.000 1.310 163 I CB 1.727 39.644 38.000 -0.138 0.000 1.404 163 I HN 0.540 nan 8.210 nan 0.000 0.496 164 S N 3.567 119.320 115.700 0.088 0.000 2.779 164 S HA 0.817 5.287 4.470 -0.000 0.000 0.293 164 S C -0.111 174.556 174.600 0.112 0.000 1.150 164 S CA -0.637 57.632 58.200 0.115 0.000 1.057 164 S CB 1.737 64.986 63.200 0.081 0.000 1.021 164 S HN 1.099 nan 8.310 nan 0.000 0.485 165 G N 2.463 111.362 108.800 0.166 0.000 2.369 165 G HA2 0.327 4.287 3.960 -0.000 0.000 0.293 165 G HA3 0.327 4.287 3.960 -0.000 0.000 0.293 165 G C -2.237 172.780 174.900 0.195 0.000 1.301 165 G CA -0.873 44.311 45.100 0.140 0.000 0.913 165 G HN 0.491 nan 8.290 nan 0.000 0.540 166 E N 0.111 120.389 120.200 0.129 0.000 2.199 166 E HA 0.571 4.921 4.350 -0.000 0.000 0.269 166 E C -0.644 176.007 176.600 0.086 0.000 0.899 166 E CA -0.970 55.496 56.400 0.109 0.000 0.772 166 E CB 1.917 31.702 29.700 0.142 0.000 1.155 166 E HN 0.223 nan 8.360 nan 0.000 0.408 167 K N 2.090 122.534 120.400 0.073 0.000 2.156 167 K HA 0.548 4.868 4.320 -0.000 0.000 0.254 167 K C -0.844 175.696 176.600 -0.100 0.000 0.950 167 K CA -0.685 55.609 56.287 0.011 0.000 0.849 167 K CB 1.502 34.050 32.500 0.079 0.000 1.100 167 K HN 0.460 nan 8.250 nan 0.000 0.434 168 L N 2.528 123.647 121.223 -0.174 0.000 2.431 168 L HA 0.353 4.693 4.340 -0.000 0.000 0.266 168 L C -0.707 176.045 176.870 -0.197 0.000 0.978 168 L CA -0.181 54.411 54.840 -0.413 0.000 0.822 168 L CB 1.071 42.683 42.059 -0.745 0.000 1.310 168 L HN 0.895 nan 8.230 nan 0.000 0.409 169 W N 1.057 122.300 121.300 -0.094 0.000 0.539 169 W HA -0.195 4.465 4.660 0.000 0.000 0.219 169 W C -1.713 174.778 176.519 -0.046 0.000 0.928 169 W CA -0.301 57.007 57.345 -0.061 0.000 0.336 169 W CB -2.073 27.363 29.460 -0.040 0.000 1.923 169 W HN 0.352 nan 8.180 nan 0.000 1.093 170 P HA 0.077 nan 4.420 nan 0.000 0.253 170 P C 0.398 177.711 177.300 0.022 0.000 1.170 170 P CA 1.210 64.363 63.100 0.088 0.000 0.806 170 P CB 0.673 32.411 31.700 0.064 0.000 0.775 171 S N 3.805 119.514 115.700 0.015 0.000 2.558 171 S HA 0.007 4.477 4.470 -0.000 0.000 0.288 171 S C 1.175 175.704 174.600 -0.119 0.000 1.318 171 S CA 0.226 58.388 58.200 -0.063 0.000 1.056 171 S CB -0.301 62.882 63.200 -0.028 0.000 0.853 171 S HN 0.502 nan 8.310 nan 0.000 0.505 172 N N 0.103 118.653 118.700 -0.250 0.000 2.972 172 N HA -0.208 4.532 4.740 -0.000 0.000 0.225 172 N C 1.283 176.720 175.510 -0.122 0.000 0.883 172 N CA 1.525 54.426 53.050 -0.249 0.000 1.010 172 N CB -1.981 36.415 38.487 -0.152 0.000 1.052 172 N HN 0.660 nan 8.380 nan 0.000 0.598 173 S N -1.117 114.539 115.700 -0.072 0.000 2.387 173 S HA -0.078 4.392 4.470 -0.000 0.000 0.230 173 S C 1.863 176.510 174.600 0.078 0.000 1.035 173 S CA 1.413 59.619 58.200 0.010 0.000 1.014 173 S CB -0.738 62.467 63.200 0.009 0.000 0.836 173 S HN 0.571 nan 8.310 nan 0.000 0.466 174 G N 0.678 109.527 108.800 0.083 0.000 3.141 174 G HA2 0.494 4.454 3.960 -0.000 0.000 0.218 174 G HA3 0.494 4.454 3.960 -0.000 0.000 0.218 174 G C 0.847 175.899 174.900 0.253 0.000 1.170 174 G CA 0.068 45.301 45.100 0.222 0.000 0.769 174 G HN 1.077 nan 8.290 nan 0.000 0.546 175 G N -0.608 108.261 108.800 0.115 0.000 2.641 175 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.254 175 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.254 175 G C 0.690 175.669 174.900 0.132 0.000 1.315 175 G CA 0.201 45.327 45.100 0.042 0.000 0.907 175 G HN 0.301 nan 8.290 nan 0.000 0.572 176 W N 0.123 121.566 121.300 0.239 0.000 2.584 176 W HA 0.236 4.896 4.660 -0.000 0.000 0.264 176 W C 2.097 178.650 176.519 0.057 0.000 1.264 176 W CA 1.040 58.466 57.345 0.134 0.000 1.306 176 W CB 0.134 29.585 29.460 -0.015 0.000 1.110 176 W HN 0.671 nan 8.180 nan 0.000 0.606 177 D N -3.573 116.998 120.400 0.285 0.000 2.540 177 D HA -0.043 4.597 4.640 -0.000 0.000 0.229 177 D C 0.222 176.649 176.300 0.212 0.000 1.250 177 D CA -0.640 53.456 54.000 0.159 0.000 0.817 177 D CB -0.894 40.006 40.800 0.168 0.000 1.060 177 D HN 0.060 nan 8.370 nan 0.000 0.508 178 Y N 0.410 120.812 120.300 0.170 0.000 4.841 178 Y HA -0.244 4.306 4.550 -0.000 0.000 0.242 178 Y C 0.542 176.564 175.900 0.204 0.000 1.002 178 Y CA 0.236 58.422 58.100 0.143 0.000 2.011 178 Y CB -2.346 36.166 38.460 0.087 0.000 1.554 178 Y HN 0.246 nan 8.280 nan 0.000 0.618 179 K N 0.596 121.195 120.400 0.330 0.000 2.437 179 K HA 0.490 4.810 4.320 -0.000 0.000 0.205 179 K C 1.056 177.747 176.600 0.152 0.000 1.026 179 K CA 0.569 56.998 56.287 0.236 0.000 1.153 179 K CB 0.476 33.080 32.500 0.173 0.000 0.863 179 K HN 0.420 nan 8.250 nan 0.000 0.502 180 G N 0.853 109.784 108.800 0.219 0.000 2.587 180 G HA2 0.040 4.000 3.960 -0.000 0.000 0.686 180 G HA3 0.040 4.000 3.960 -0.000 0.000 0.686 180 G C -0.669 174.315 174.900 0.140 0.000 1.236 180 G CA -0.755 44.432 45.100 0.145 0.000 0.820 180 G HN 0.217 nan 8.290 nan 0.000 0.645 181 A N 0.232 123.128 122.820 0.126 0.000 2.406 181 A HA 0.558 4.878 4.320 -0.000 0.000 0.243 181 A C 1.281 178.963 177.584 0.163 0.000 1.082 181 A CA 1.186 53.296 52.037 0.121 0.000 0.786 181 A CB 0.086 19.151 19.000 0.108 0.000 1.029 181 A HN 0.874 nan 8.150 nan 0.000 0.495 182 D N -0.842 119.683 120.400 0.208 0.000 2.123 182 D HA 0.021 4.661 4.640 -0.000 0.000 0.196 182 D C 0.159 176.643 176.300 0.307 0.000 0.992 182 D CA 1.496 55.627 54.000 0.218 0.000 0.833 182 D CB -0.040 40.838 40.800 0.130 0.000 0.954 182 D HN 0.265 nan 8.370 nan 0.000 0.455 183 L N -0.597 120.862 121.223 0.393 0.000 2.436 183 L HA 0.655 4.995 4.340 -0.000 0.000 0.268 183 L C -1.650 175.302 176.870 0.137 0.000 0.974 183 L CA -0.906 54.104 54.840 0.283 0.000 0.826 183 L CB 1.793 44.057 42.059 0.343 0.000 1.291 183 L HN -0.102 nan 8.230 nan 0.000 0.406 184 A N 3.695 126.559 122.820 0.073 0.000 2.371 184 A HA 0.716 5.036 4.320 -0.000 0.000 0.311 184 A C -1.092 176.474 177.584 -0.030 0.000 1.068 184 A CA -0.471 51.588 52.037 0.036 0.000 0.744 184 A CB 1.216 20.269 19.000 0.089 0.000 1.239 184 A HN 0.736 nan 8.150 nan 0.000 0.435 185 C N 2.806 122.074 119.300 -0.055 0.000 2.225 185 C HA 0.513 4.973 4.460 -0.000 0.000 0.323 185 C C 0.281 175.237 174.990 -0.057 0.000 1.164 185 C CA -0.647 58.316 59.018 -0.092 0.000 1.565 185 C CB -0.502 27.170 27.740 -0.113 0.000 2.124 185 C HN 0.573 nan 8.230 nan 0.000 0.461 186 V N 4.956 124.822 119.914 -0.081 0.000 2.406 186 V HA 0.262 4.382 4.120 -0.000 0.000 0.272 186 V C 0.202 176.237 176.094 -0.097 0.000 1.043 186 V CA -0.202 62.042 62.300 -0.095 0.000 0.915 186 V CB 1.093 32.776 31.823 -0.235 0.000 0.988 186 V HN 0.642 nan 8.190 nan 0.000 0.466 187 V N 4.893 124.788 119.914 -0.033 0.000 2.364 187 V HA 0.362 4.482 4.120 -0.000 0.000 0.272 187 V C 0.170 176.262 176.094 -0.003 0.000 1.036 187 V CA -0.292 62.018 62.300 0.017 0.000 0.880 187 V CB 0.797 32.709 31.823 0.150 0.000 0.991 187 V HN 1.036 nan 8.190 nan 0.000 0.460 188 C N 4.322 123.614 119.300 -0.013 0.000 2.595 188 C HA 0.699 5.158 4.460 -0.000 0.000 0.338 188 C C 0.290 175.317 174.990 0.062 0.000 1.219 188 C CA -1.175 57.843 59.018 -0.000 0.000 1.811 188 C CB 1.554 29.265 27.740 -0.049 0.000 2.313 188 C HN 0.926 nan 8.230 nan 0.000 0.499 189 R N 0.644 121.189 120.500 0.075 0.000 2.312 189 R HA 0.559 4.899 4.340 -0.000 0.000 0.311 189 R C -1.015 175.333 176.300 0.081 0.000 1.004 189 R CA -0.250 55.900 56.100 0.083 0.000 0.902 189 R CB 0.738 31.089 30.300 0.085 0.000 1.073 189 R HN 0.666 nan 8.270 nan 0.000 0.457 190 V N 3.504 123.473 119.914 0.091 0.000 2.485 190 V HA 0.099 4.219 4.120 -0.000 0.000 0.287 190 V C 0.123 176.285 176.094 0.114 0.000 1.022 190 V CA 0.507 62.894 62.300 0.144 0.000 1.067 190 V CB 1.096 33.028 31.823 0.181 0.000 0.967 190 V HN 0.722 nan 8.190 nan 0.000 0.479 191 S N 2.859 118.630 115.700 0.120 0.000 2.750 191 S HA 0.269 4.739 4.470 -0.000 0.000 0.276 191 S C 0.513 175.158 174.600 0.075 0.000 1.165 191 S CA -0.672 57.576 58.200 0.081 0.000 1.047 191 S CB 1.209 64.448 63.200 0.065 0.000 1.056 191 S HN 0.845 nan 8.310 nan 0.000 0.481 192 D N 2.069 122.501 120.400 0.054 0.000 2.092 192 D HA -0.082 4.558 4.640 -0.000 0.000 0.193 192 D C 0.401 176.716 176.300 0.026 0.000 0.994 192 D CA 1.373 55.390 54.000 0.028 0.000 0.828 192 D CB 0.129 40.936 40.800 0.013 0.000 0.963 192 D HN 0.556 nan 8.370 nan 0.000 0.450 193 D N -0.289 120.127 120.400 0.027 0.000 2.456 193 D HA 0.103 4.743 4.640 -0.000 0.000 0.219 193 D C -1.742 174.577 176.300 0.032 0.000 1.126 193 D CA -2.025 51.990 54.000 0.025 0.000 0.890 193 D CB 1.487 42.298 40.800 0.019 0.000 1.025 193 D HN -0.007 nan 8.370 nan 0.000 0.511 194 P HA -0.113 nan 4.420 nan 0.000 0.226 194 P C 0.925 178.246 177.300 0.034 0.000 1.153 194 P CA 0.591 63.716 63.100 0.041 0.000 0.777 194 P CB 0.213 31.940 31.700 0.045 0.000 0.794 195 S N -2.222 113.495 115.700 0.028 0.000 2.575 195 S HA 0.058 4.528 4.470 -0.000 0.000 0.215 195 S C 0.991 175.604 174.600 0.021 0.000 0.966 195 S CA -0.200 58.014 58.200 0.023 0.000 0.911 195 S CB -0.457 62.755 63.200 0.020 0.000 0.780 195 S HN -0.090 nan 8.310 nan 0.000 0.514 196 K N 3.468 123.882 120.400 0.022 0.000 2.234 196 K HA 0.348 4.668 4.320 -0.000 0.000 0.282 196 K C -2.676 173.936 176.600 0.021 0.000 1.039 196 K CA -2.078 54.221 56.287 0.020 0.000 0.928 196 K CB 0.879 33.390 32.500 0.019 0.000 1.039 196 K HN 0.204 nan 8.250 nan 0.000 0.470 197 P HA -0.002 nan 4.420 nan 0.000 0.271 197 P C -0.633 176.677 177.300 0.017 0.000 1.216 197 P CA -0.158 62.952 63.100 0.017 0.000 0.776 197 P CB 0.531 32.239 31.700 0.013 0.000 0.881 198 Q N 2.067 121.878 119.800 0.019 0.000 2.308 198 Q HA -0.090 4.250 4.340 -0.000 0.000 0.313 198 Q C 0.177 176.182 176.000 0.010 0.000 1.075 198 Q CA 0.160 55.973 55.803 0.016 0.000 0.995 198 Q CB 0.098 28.846 28.738 0.016 0.000 1.107 198 Q HN 0.376 nan 8.270 nan 0.000 0.380 199 D N 6.147 126.552 120.400 0.009 0.000 2.472 199 D HA -0.034 4.606 4.640 -0.000 0.000 0.248 199 D C -1.612 174.687 176.300 -0.001 0.000 1.174 199 D CA -1.324 52.679 54.000 0.005 0.000 0.883 199 D CB 1.105 41.908 40.800 0.006 0.000 1.149 199 D HN 0.459 nan 8.370 nan 0.000 0.488 200 P HA -0.037 nan 4.420 nan 0.000 0.239 200 P C 0.396 177.690 177.300 -0.010 0.000 1.184 200 P CA 0.460 63.556 63.100 -0.007 0.000 0.760 200 P CB 0.491 32.188 31.700 -0.005 0.000 0.884 201 N N -0.287 118.408 118.700 -0.009 0.000 2.220 201 N HA 0.057 4.797 4.740 -0.000 0.000 0.195 201 N C 0.347 175.850 175.510 -0.012 0.000 1.123 201 N CA 0.183 53.227 53.050 -0.010 0.000 0.874 201 N CB 1.375 39.858 38.487 -0.006 0.000 0.995 201 N HN 0.116 nan 8.380 nan 0.000 0.498 202 V N 0.209 120.115 119.914 -0.012 0.000 2.427 202 V HA 0.343 4.463 4.120 -0.000 0.000 0.286 202 V C -0.186 175.891 176.094 -0.029 0.000 1.034 202 V CA -0.961 61.329 62.300 -0.016 0.000 0.893 202 V CB 1.505 33.323 31.823 -0.008 0.000 0.982 202 V HN -0.106 nan 8.190 nan 0.000 0.452 203 D N 6.791 127.169 120.400 -0.036 0.000 2.502 203 D HA 0.146 4.786 4.640 -0.000 0.000 0.249 203 D C -1.512 174.745 176.300 -0.070 0.000 1.188 203 D CA -1.219 52.748 54.000 -0.056 0.000 0.890 203 D CB 1.646 42.413 40.800 -0.054 0.000 1.140 203 D HN 0.474 nan 8.370 nan 0.000 0.505 204 P HA -0.140 nan 4.420 nan 0.000 0.218 204 P C 0.986 178.193 177.300 -0.154 0.000 1.148 204 P CA 1.557 64.588 63.100 -0.115 0.000 0.822 204 P CB 0.071 31.678 31.700 -0.155 0.000 0.784 205 A N -0.219 122.484 122.820 -0.196 0.000 1.978 205 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 205 A C 2.181 179.701 177.584 -0.107 0.000 1.170 205 A CA 2.377 54.295 52.037 -0.199 0.000 0.636 205 A CB -1.966 16.922 19.000 -0.186 0.000 0.810 205 A HN 0.371 nan 8.150 nan 0.000 0.448 206 T N -3.711 110.799 114.554 -0.073 0.000 3.118 206 T HA 0.000 4.350 4.350 -0.000 0.000 0.260 206 T C 1.215 175.905 174.700 -0.017 0.000 1.139 206 T CA 1.119 63.197 62.100 -0.038 0.000 1.085 206 T CB -0.054 68.799 68.868 -0.025 0.000 0.934 206 T HN 0.369 nan 8.240 nan 0.000 0.518 207 Q N 0.327 120.115 119.800 -0.020 0.000 2.219 207 Q HA 0.355 4.695 4.340 -0.000 0.000 0.209 207 Q C 0.000 176.014 176.000 0.022 0.000 0.854 207 Q CA -0.206 55.605 55.803 0.013 0.000 0.960 207 Q CB 0.435 29.186 28.738 0.020 0.000 1.116 207 Q HN 0.490 nan 8.270 nan 0.000 0.500 208 I N 1.419 121.995 120.570 0.009 0.000 2.496 208 I HA 0.321 4.491 4.170 -0.000 0.000 0.285 208 I C 0.330 176.446 176.117 -0.001 0.000 1.080 208 I CA -0.492 60.838 61.300 0.049 0.000 1.404 208 I CB 0.368 38.425 38.000 0.094 0.000 1.403 208 I HN -0.108 nan 8.210 nan 0.000 0.539 209 A N 6.562 129.362 122.820 -0.032 0.000 2.435 209 A HA 0.809 5.129 4.320 -0.000 0.000 0.304 209 A C -1.017 176.482 177.584 -0.142 0.000 1.064 209 A CA -0.522 51.421 52.037 -0.156 0.000 0.727 209 A CB 1.810 20.616 19.000 -0.323 0.000 1.284 209 A HN 0.376 nan 8.150 nan 0.000 0.415 210 V N 2.176 121.975 119.914 -0.193 0.000 2.487 210 V HA 0.480 4.600 4.120 -0.000 0.000 0.298 210 V C -0.675 175.267 176.094 -0.252 0.000 1.028 210 V CA -0.215 61.983 62.300 -0.170 0.000 0.860 210 V CB 1.214 32.963 31.823 -0.123 0.000 0.991 210 V HN 0.732 nan 8.190 nan 0.000 0.427 211 L N 5.310 126.392 121.223 -0.236 0.000 2.341 211 L HA 0.536 4.876 4.340 -0.000 0.000 0.278 211 L C -0.883 175.874 176.870 -0.189 0.000 1.005 211 L CA -0.739 53.956 54.840 -0.242 0.000 0.818 211 L CB 1.819 43.745 42.059 -0.221 0.000 1.259 211 L HN 0.372 nan 8.230 nan 0.000 0.418 212 L N 4.558 125.643 121.223 -0.230 0.000 2.313 212 L HA 0.369 4.709 4.340 -0.000 0.000 0.282 212 L C -0.124 176.681 176.870 -0.109 0.000 1.092 212 L CA 0.143 54.816 54.840 -0.278 0.000 0.831 212 L CB 1.211 42.881 42.059 -0.648 0.000 1.159 212 L HN 0.217 nan 8.230 nan 0.000 0.442 213 V N 2.758 122.665 119.914 -0.012 0.000 2.495 213 V HA 0.693 4.813 4.120 -0.000 0.000 0.298 213 V C 0.343 176.520 176.094 0.138 0.000 1.031 213 V CA -0.613 61.764 62.300 0.129 0.000 0.871 213 V CB 1.963 33.901 31.823 0.191 0.000 0.988 213 V HN 0.909 nan 8.190 nan 0.000 0.432 214 T N 1.690 116.357 114.554 0.189 0.000 2.919 214 T HA 0.480 4.830 4.350 -0.000 0.000 0.282 214 T C 0.959 175.740 174.700 0.135 0.000 1.020 214 T CA -0.740 61.477 62.100 0.195 0.000 0.994 214 T CB 1.597 70.620 68.868 0.258 0.000 1.180 214 T HN 0.417 nan 8.240 nan 0.000 0.566 215 R N -0.036 120.535 120.500 0.118 0.000 2.148 215 R HA -0.021 4.319 4.340 -0.000 0.000 0.227 215 R C 2.418 178.766 176.300 0.079 0.000 1.103 215 R CA 1.257 57.406 56.100 0.082 0.000 0.983 215 R CB -0.184 30.173 30.300 0.095 0.000 0.874 215 R HN 0.756 nan 8.270 nan 0.000 0.451 216 E N -0.073 120.184 120.200 0.094 0.000 2.047 216 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 216 E C 1.502 178.151 176.600 0.083 0.000 0.987 216 E CA 1.615 58.064 56.400 0.082 0.000 0.799 216 E CB 0.161 29.910 29.700 0.081 0.000 0.752 216 E HN 0.262 nan 8.360 nan 0.000 0.449 217 T N 1.218 115.842 114.554 0.117 0.000 2.737 217 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 217 T C 1.877 176.640 174.700 0.103 0.000 1.040 217 T CA 1.203 63.368 62.100 0.109 0.000 1.142 217 T CB -0.179 68.811 68.868 0.204 0.000 0.861 217 T HN 0.150 nan 8.240 nan 0.000 0.456 218 I N 1.141 121.821 120.570 0.183 0.000 2.233 218 I HA -0.105 4.065 4.170 -0.000 0.000 0.243 218 I C 2.886 179.063 176.117 0.101 0.000 1.093 218 I CA 1.016 62.421 61.300 0.174 0.000 1.380 218 I CB -0.465 37.459 38.000 -0.126 0.000 1.067 218 I HN 0.184 nan 8.210 nan 0.000 0.413 219 A N 1.008 123.869 122.820 0.068 0.000 1.865 219 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 219 A C 1.813 179.422 177.584 0.042 0.000 1.191 219 A CA 1.950 54.023 52.037 0.059 0.000 0.623 219 A CB -0.811 18.221 19.000 0.054 0.000 0.826 219 A HN 0.429 nan 8.150 nan 0.000 0.444 220 N N 0.987 119.701 118.700 0.023 0.000 2.680 220 N HA -0.023 4.717 4.740 -0.000 0.000 0.197 220 N C -0.196 175.296 175.510 -0.030 0.000 1.288 220 N CA 0.395 53.443 53.050 -0.003 0.000 0.924 220 N CB -0.435 38.047 38.487 -0.009 0.000 1.025 220 N HN 0.511 nan 8.380 nan 0.000 0.447 221 N N 0.292 118.981 118.700 -0.018 0.000 2.381 221 N HA 0.200 4.940 4.740 -0.000 0.000 0.294 221 N C -0.436 175.117 175.510 0.071 0.000 1.216 221 N CA -0.581 52.459 53.050 -0.017 0.000 0.803 221 N CB 1.967 40.369 38.487 -0.143 0.000 1.372 221 N HN -0.105 nan 8.380 nan 0.000 0.500 222 K N 1.430 121.886 120.400 0.093 0.000 2.485 222 K HA -0.008 4.312 4.320 -0.000 0.000 0.277 222 K C 1.111 177.791 176.600 0.133 0.000 0.990 222 K CA -0.122 56.226 56.287 0.102 0.000 0.994 222 K CB 0.793 33.355 32.500 0.103 0.000 0.906 222 K HN 0.318 nan 8.250 nan 0.000 0.488 223 K N 2.103 122.568 120.400 0.109 0.000 2.089 223 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 223 K C 1.038 177.713 176.600 0.125 0.000 1.048 223 K CA 1.906 58.263 56.287 0.117 0.000 0.926 223 K CB -0.283 32.267 32.500 0.083 0.000 0.714 223 K HN 0.743 nan 8.250 nan 0.000 0.448 224 D N -0.589 119.871 120.400 0.101 0.000 2.325 224 D HA 0.102 4.742 4.640 -0.000 0.000 0.225 224 D C 1.129 177.491 176.300 0.104 0.000 1.096 224 D CA 0.306 54.351 54.000 0.074 0.000 0.844 224 D CB 0.124 40.950 40.800 0.044 0.000 0.925 224 D HN 0.062 nan 8.370 nan 0.000 0.513 225 A N -0.463 122.474 122.820 0.195 0.000 2.132 225 A HA 0.073 4.393 4.320 -0.000 0.000 0.213 225 A C 0.125 177.919 177.584 0.349 0.000 1.154 225 A CA 0.123 52.334 52.037 0.290 0.000 0.753 225 A CB -0.306 18.912 19.000 0.363 0.000 0.826 225 A HN 0.318 nan 8.150 nan 0.000 0.469 226 Y N 0.788 121.137 120.300 0.081 0.000 2.488 226 Y HA 0.512 5.062 4.550 -0.000 0.000 0.330 226 Y C -0.717 175.063 175.900 -0.200 0.000 1.013 226 Y CA -0.726 57.266 58.100 -0.181 0.000 1.304 226 Y CB 0.618 39.006 38.460 -0.121 0.000 1.098 226 Y HN 0.234 nan 8.280 nan 0.000 0.498 227 Q N 5.830 125.346 119.800 -0.473 0.000 2.322 227 Q HA 0.470 4.810 4.340 -0.000 0.000 0.265 227 Q C -0.926 174.692 176.000 -0.637 0.000 0.985 227 Q CA -0.969 54.575 55.803 -0.432 0.000 0.849 227 Q CB 2.140 30.710 28.738 -0.281 0.000 1.274 227 Q HN 0.545 nan 8.270 nan 0.000 0.449 228 I N 4.685 124.898 120.570 -0.596 0.000 2.294 228 I HA -0.002 4.168 4.170 -0.000 0.000 0.295 228 I C 0.876 176.701 176.117 -0.487 0.000 1.098 228 I CA 0.476 61.376 61.300 -0.667 0.000 1.277 228 I CB 0.141 37.566 38.000 -0.959 0.000 1.434 228 I HN 0.753 nan 8.210 nan 0.000 0.498 229 L N 5.255 126.187 121.223 -0.485 0.000 2.209 229 L HA 0.224 4.564 4.340 -0.000 0.000 0.207 229 L C 1.136 177.839 176.870 -0.278 0.000 1.094 229 L CA 0.357 54.950 54.840 -0.412 0.000 0.790 229 L CB -0.127 41.555 42.059 -0.628 0.000 0.932 229 L HN 0.730 nan 8.230 nan 0.000 0.447 230 G N -0.507 108.149 108.800 -0.241 0.000 2.601 230 G HA2 0.439 4.399 3.960 -0.000 0.000 0.291 230 G HA3 0.439 4.399 3.960 -0.000 0.000 0.291 230 G C -1.886 172.944 174.900 -0.116 0.000 1.456 230 G CA -0.321 44.705 45.100 -0.124 0.000 0.804 230 G HN -0.133 nan 8.290 nan 0.000 0.499 231 E N 0.826 120.990 120.200 -0.061 0.000 2.325 231 E HA 0.569 4.919 4.350 -0.000 0.000 0.248 231 E C -2.491 174.073 176.600 -0.060 0.000 0.912 231 E CA -1.552 54.825 56.400 -0.039 0.000 0.782 231 E CB 1.559 31.311 29.700 0.086 0.000 1.264 231 E HN 0.266 nan 8.360 nan 0.000 0.417 232 P HA 0.025 nan 4.420 nan 0.000 0.264 232 P C -0.787 176.507 177.300 -0.010 0.000 1.183 232 P CA 0.153 63.184 63.100 -0.114 0.000 0.763 232 P CB 0.550 32.102 31.700 -0.247 0.000 0.807 233 E N 2.832 123.039 120.200 0.013 0.000 2.200 233 E HA 0.270 4.620 4.350 -0.000 0.000 0.283 233 E C -0.188 176.447 176.600 0.058 0.000 1.015 233 E CA -0.298 56.122 56.400 0.033 0.000 0.819 233 E CB 0.856 30.571 29.700 0.024 0.000 1.081 233 E HN 0.389 nan 8.360 nan 0.000 0.397 234 L N 1.515 122.776 121.223 0.063 0.000 2.322 234 L HA 0.345 4.685 4.340 -0.000 0.000 0.279 234 L C 1.559 178.449 176.870 0.033 0.000 1.036 234 L CA -0.649 54.239 54.840 0.079 0.000 0.807 234 L CB 1.461 43.583 42.059 0.105 0.000 1.226 234 L HN 0.579 nan 8.230 nan 0.000 0.433 235 A N 2.759 125.591 122.820 0.020 0.000 1.896 235 A HA -0.030 4.290 4.320 -0.000 0.000 0.220 235 A C 0.999 178.552 177.584 -0.052 0.000 1.206 235 A CA 2.080 54.106 52.037 -0.018 0.000 0.647 235 A CB -0.639 18.343 19.000 -0.031 0.000 0.828 235 A HN 0.869 nan 8.150 nan 0.000 0.455 236 G N -5.661 103.096 108.800 -0.072 0.000 2.866 236 G HA2 0.484 4.444 3.960 -0.000 0.000 0.289 236 G HA3 0.484 4.444 3.960 -0.000 0.000 0.289 236 G C -0.498 174.337 174.900 -0.108 0.000 1.396 236 G CA 0.024 45.026 45.100 -0.164 0.000 0.848 236 G HN 0.546 nan 8.290 nan 0.000 0.515 237 H N -0.849 118.173 119.070 -0.079 0.000 2.756 237 H HA -0.167 4.389 4.556 -0.000 0.000 0.315 237 H C 1.627 176.919 175.328 -0.061 0.000 1.210 237 H CA 1.007 57.021 56.048 -0.057 0.000 1.150 237 H CB -1.465 28.279 29.762 -0.030 0.000 1.463 237 H HN 0.721 nan 8.280 nan 0.000 0.427 238 I N -2.043 118.495 120.570 -0.054 0.000 3.001 238 I HA -0.077 4.093 4.170 -0.000 0.000 0.268 238 I C 1.935 178.013 176.117 -0.065 0.000 1.267 238 I CA 1.657 62.930 61.300 -0.046 0.000 1.472 238 I CB -0.001 37.969 38.000 -0.050 0.000 1.089 238 I HN 0.252 nan 8.210 nan 0.000 0.468 239 T N -0.982 113.492 114.554 -0.133 0.000 3.206 239 T HA 0.202 4.552 4.350 -0.000 0.000 0.253 239 T C 0.728 175.497 174.700 0.115 0.000 1.042 239 T CA 0.091 62.139 62.100 -0.086 0.000 0.931 239 T CB -0.933 67.717 68.868 -0.362 0.000 1.029 239 T HN 0.486 nan 8.240 nan 0.000 0.564 240 T N -0.387 114.193 114.554 0.044 0.000 2.934 240 T HA 0.627 4.977 4.350 -0.000 0.000 0.283 240 T C -0.226 174.297 174.700 -0.295 0.000 1.005 240 T CA -0.803 61.244 62.100 -0.088 0.000 1.041 240 T CB 1.762 70.597 68.868 -0.055 0.000 1.042 240 T HN 0.113 nan 8.240 nan 0.000 0.505 241 S N -0.104 115.102 115.700 -0.823 0.000 2.475 241 S HA 0.698 5.168 4.470 -0.000 0.000 0.298 241 S C 0.072 174.437 174.600 -0.391 0.000 1.119 241 S CA -0.432 57.379 58.200 -0.649 0.000 1.085 241 S CB 0.513 63.091 63.200 -1.036 0.000 1.028 241 S HN 1.323 nan 8.310 nan 0.000 0.489 242 G N 5.064 113.757 108.800 -0.178 0.000 3.982 242 G HA2 0.409 4.369 3.960 -0.000 0.000 0.274 242 G HA3 0.409 4.369 3.960 -0.000 0.000 0.274 242 G C -3.352 171.481 174.900 -0.113 0.000 1.847 242 G CA -0.775 44.270 45.100 -0.091 0.000 0.608 242 G HN 0.544 nan 8.290 nan 0.000 0.407 243 P HA 0.088 nan 4.420 nan 0.000 0.272 243 P C -0.231 176.935 177.300 -0.223 0.000 1.240 243 P CA -0.124 62.857 63.100 -0.198 0.000 0.791 243 P CB 0.519 32.048 31.700 -0.285 0.000 0.978 244 H N 0.172 119.024 119.070 -0.363 0.000 2.800 244 H HA 0.270 4.826 4.556 -0.000 0.000 0.291 244 H C -0.623 174.460 175.328 -0.408 0.000 1.076 244 H CA -0.209 55.621 56.048 -0.362 0.000 1.452 244 H CB 0.074 29.637 29.762 -0.331 0.000 1.461 244 H HN 0.227 nan 8.280 nan 0.000 0.488 245 T N 6.258 120.696 114.554 -0.193 0.000 2.841 245 T HA 0.277 4.627 4.350 -0.000 0.000 0.283 245 T C -0.479 173.926 174.700 -0.493 0.000 1.000 245 T CA -0.813 60.967 62.100 -0.534 0.000 0.977 245 T CB 1.476 69.939 68.868 -0.674 0.000 0.979 245 T HN 0.596 nan 8.240 nan 0.000 0.446 246 R N 2.449 122.569 120.500 -0.634 0.000 2.480 246 R HA 0.491 4.831 4.340 -0.000 0.000 0.306 246 R C -1.522 174.460 176.300 -0.529 0.000 0.958 246 R CA -0.631 55.205 56.100 -0.440 0.000 0.861 246 R CB 0.617 30.736 30.300 -0.303 0.000 1.171 246 R HN 0.485 nan 8.270 nan 0.000 0.445 247 F N 2.425 122.299 119.950 -0.126 0.000 2.405 247 F HA 0.312 4.839 4.527 -0.000 0.000 0.355 247 F C 0.201 176.017 175.800 0.028 0.000 1.121 247 F CA -0.328 57.649 58.000 -0.040 0.000 1.112 247 F CB 2.161 41.140 39.000 -0.034 0.000 1.126 247 F HN 0.287 nan 8.300 nan 0.000 0.481 248 T N 3.387 118.076 114.554 0.224 0.000 2.864 248 T HA 0.247 4.597 4.350 -0.000 0.000 0.299 248 T C -0.556 174.243 174.700 0.166 0.000 1.011 248 T CA -0.830 61.363 62.100 0.155 0.000 0.975 248 T CB 0.967 69.881 68.868 0.077 0.000 0.962 248 T HN 0.511 nan 8.240 nan 0.000 0.448 249 E N 1.242 121.510 120.200 0.113 0.000 2.252 249 E HA -0.200 4.150 4.350 -0.000 0.000 0.218 249 E C -0.793 175.763 176.600 -0.073 0.000 1.253 249 E CA 0.343 56.730 56.400 -0.021 0.000 0.705 249 E CB -1.175 28.508 29.700 -0.027 0.000 1.172 249 E HN 0.737 nan 8.360 nan 0.000 0.369 250 F N 2.163 122.075 119.950 -0.063 0.000 2.371 250 F HA 0.182 4.709 4.527 -0.000 0.000 0.363 250 F C 0.799 176.576 175.800 -0.039 0.000 1.122 250 F CA -0.620 57.404 58.000 0.041 0.000 1.129 250 F CB 0.518 39.707 39.000 0.315 0.000 1.173 250 F HN -0.002 nan 8.300 nan 0.000 0.489 251 H N 5.820 124.687 119.070 -0.339 0.000 2.668 251 H HA 0.389 4.945 4.556 -0.000 0.000 0.303 251 H C -0.605 174.591 175.328 -0.219 0.000 1.074 251 H CA -0.214 55.725 56.048 -0.181 0.000 1.406 251 H CB 1.404 31.084 29.762 -0.137 0.000 1.442 251 H HN 0.324 nan 8.280 nan 0.000 0.482 252 V N 6.780 126.774 119.914 0.134 0.000 2.487 252 V HA 0.199 4.319 4.120 -0.000 0.000 0.298 252 V C -2.074 174.147 176.094 0.212 0.000 1.028 252 V CA -1.967 60.422 62.300 0.148 0.000 0.860 252 V CB 2.054 33.985 31.823 0.181 0.000 0.991 252 V HN 0.647 nan 8.190 nan 0.000 0.427 253 P HA -0.021 nan 4.420 nan 0.000 0.265 253 P C 0.563 178.026 177.300 0.272 0.000 1.193 253 P CA 0.356 63.573 63.100 0.195 0.000 0.765 253 P CB 0.559 32.347 31.700 0.148 0.000 0.823 254 H N 3.527 122.754 119.070 0.262 0.000 2.460 254 H HA -0.209 4.347 4.556 -0.000 0.000 0.297 254 H C 1.629 177.086 175.328 0.216 0.000 1.103 254 H CA 2.424 58.688 56.048 0.360 0.000 1.292 254 H CB 0.012 29.944 29.762 0.283 0.000 1.376 254 H HN 0.544 nan 8.280 nan 0.000 0.531 255 E N -0.589 119.711 120.200 0.167 0.000 2.268 255 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 255 E C 1.370 178.008 176.600 0.063 0.000 0.995 255 E CA 1.158 57.621 56.400 0.105 0.000 0.836 255 E CB -0.192 29.600 29.700 0.154 0.000 0.763 255 E HN 0.627 nan 8.360 nan 0.000 0.491 256 N N 0.514 119.244 118.700 0.049 0.000 2.398 256 N HA 0.039 4.779 4.740 -0.000 0.000 0.188 256 N C -0.277 175.124 175.510 -0.182 0.000 1.122 256 N CA -0.335 52.700 53.050 -0.024 0.000 0.866 256 N CB 0.191 38.694 38.487 0.026 0.000 0.970 256 N HN 0.113 nan 8.380 nan 0.000 0.462 257 L N 1.907 122.984 121.223 -0.243 0.000 2.418 257 L HA 0.035 4.375 4.340 -0.000 0.000 0.274 257 L C 1.059 177.766 176.870 -0.272 0.000 1.135 257 L CA 0.167 54.782 54.840 -0.374 0.000 0.870 257 L CB 0.793 42.517 42.059 -0.559 0.000 1.154 257 L HN -0.015 nan 8.230 nan 0.000 0.462 258 L N 6.141 127.209 121.223 -0.258 0.000 2.093 258 L HA 0.052 4.392 4.340 -0.000 0.000 0.208 258 L C 0.736 177.520 176.870 -0.143 0.000 1.085 258 L CA 1.517 56.242 54.840 -0.192 0.000 0.755 258 L CB -0.149 41.798 42.059 -0.186 0.000 0.904 258 L HN 0.941 nan 8.230 nan 0.000 0.435 259 C N -5.554 113.653 119.300 -0.154 0.000 3.266 259 C HA 0.456 4.916 4.460 -0.000 0.000 0.369 259 C C 0.218 175.146 174.990 -0.104 0.000 1.580 259 C CA -0.766 58.188 59.018 -0.106 0.000 1.165 259 C CB 0.536 28.226 27.740 -0.083 0.000 1.835 259 C HN 0.101 nan 8.230 nan 0.000 0.433 260 T N 3.423 117.946 114.554 -0.052 0.000 2.829 260 T HA 0.360 4.710 4.350 -0.000 0.000 0.293 260 T C -2.362 172.313 174.700 -0.042 0.000 0.970 260 T CA 0.544 62.632 62.100 -0.020 0.000 1.168 260 T CB -0.178 68.697 68.868 0.012 0.000 0.911 260 T HN 0.677 nan 8.240 nan 0.000 0.535 261 P HA 0.234 nan 4.420 nan 0.000 0.266 261 P C 0.779 178.072 177.300 -0.012 0.000 1.180 261 P CA 1.032 64.106 63.100 -0.044 0.000 0.765 261 P CB 0.177 31.879 31.700 0.004 0.000 0.806 262 G N 0.523 109.312 108.800 -0.019 0.000 2.378 262 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.198 262 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.198 262 G C 0.592 175.471 174.900 -0.034 0.000 1.223 262 G CA -0.284 44.804 45.100 -0.019 0.000 1.088 262 G HN 0.428 nan 8.290 nan 0.000 0.530 263 L N 0.426 121.627 121.223 -0.038 0.000 2.137 263 L HA -0.158 4.182 4.340 -0.000 0.000 0.213 263 L C 3.042 179.880 176.870 -0.053 0.000 1.085 263 L CA 2.287 57.098 54.840 -0.048 0.000 0.760 263 L CB -0.447 41.587 42.059 -0.042 0.000 0.893 263 L HN 0.562 nan 8.230 nan 0.000 0.434 264 K N -0.339 120.031 120.400 -0.050 0.000 2.062 264 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 264 K C 2.281 178.843 176.600 -0.063 0.000 1.051 264 K CA 1.148 57.398 56.287 -0.062 0.000 0.941 264 K CB -0.158 32.309 32.500 -0.055 0.000 0.719 264 K HN 0.265 nan 8.250 nan 0.000 0.440 265 A N 1.690 124.480 122.820 -0.049 0.000 1.865 265 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 265 A C 2.218 179.808 177.584 0.010 0.000 1.191 265 A CA 1.415 53.430 52.037 -0.037 0.000 0.623 265 A CB -0.582 18.392 19.000 -0.043 0.000 0.826 265 A HN 0.220 nan 8.150 nan 0.000 0.444 266 Q N -0.117 119.696 119.800 0.023 0.000 2.112 266 Q HA -0.183 4.157 4.340 -0.000 0.000 0.206 266 Q C 2.117 178.140 176.000 0.038 0.000 0.987 266 Q CA 2.213 58.054 55.803 0.063 0.000 0.858 266 Q CB -0.950 27.762 28.738 -0.043 0.000 0.905 266 Q HN 0.596 nan 8.270 nan 0.000 0.420 267 G N 0.726 109.501 108.800 -0.042 0.000 2.422 267 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 267 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 267 G C 1.617 176.433 174.900 -0.140 0.000 1.146 267 G CA 0.677 45.705 45.100 -0.120 0.000 0.769 267 G HN 0.359 nan 8.290 nan 0.000 0.547 268 L N 0.104 121.269 121.223 -0.097 0.000 2.083 268 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 268 L C 2.955 179.797 176.870 -0.046 0.000 1.083 268 L CA 0.471 55.252 54.840 -0.097 0.000 0.752 268 L CB -0.375 41.633 42.059 -0.084 0.000 0.899 268 L HN 0.110 nan 8.230 nan 0.000 0.433 269 V N -0.204 119.728 119.914 0.029 0.000 2.379 269 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 269 V C 2.447 178.661 176.094 0.198 0.000 1.044 269 V CA 1.783 64.150 62.300 0.112 0.000 1.036 269 V CB -0.325 31.592 31.823 0.158 0.000 0.664 269 V HN 0.490 nan 8.190 nan 0.000 0.453 270 E N -0.082 120.221 120.200 0.172 0.000 2.110 270 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 270 E C 2.115 178.867 176.600 0.255 0.000 0.988 270 E CA 1.897 58.435 56.400 0.230 0.000 0.804 270 E CB -0.020 29.808 29.700 0.213 0.000 0.745 270 E HN 0.643 nan 8.360 nan 0.000 0.458 271 T N 0.429 115.006 114.554 0.038 0.000 2.809 271 T HA 0.012 4.362 4.350 -0.000 0.000 0.260 271 T C 1.906 176.656 174.700 0.083 0.000 1.039 271 T CA 0.980 63.068 62.100 -0.021 0.000 1.141 271 T CB -0.293 68.363 68.868 -0.353 0.000 0.869 271 T HN 0.315 nan 8.240 nan 0.000 0.437 272 A N 1.332 124.144 122.820 -0.013 0.000 1.873 272 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 272 A C 1.981 179.495 177.584 -0.118 0.000 1.193 272 A CA 1.653 53.625 52.037 -0.108 0.000 0.629 272 A CB -1.254 17.617 19.000 -0.215 0.000 0.826 272 A HN 0.495 nan 8.150 nan 0.000 0.447 273 F N -0.211 119.714 119.950 -0.041 0.000 2.365 273 F HA -0.018 4.509 4.527 -0.000 0.000 0.300 273 F C 2.607 178.410 175.800 0.004 0.000 1.090 273 F CA 0.748 58.714 58.000 -0.056 0.000 1.408 273 F CB -0.025 38.914 39.000 -0.101 0.000 1.060 273 F HN 0.289 nan 8.300 nan 0.000 0.534 274 A N -0.413 122.562 122.820 0.258 0.000 1.930 274 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 274 A C 2.166 179.832 177.584 0.137 0.000 1.176 274 A CA 0.992 53.158 52.037 0.215 0.000 0.632 274 A CB -0.526 18.688 19.000 0.356 0.000 0.819 274 A HN 0.295 nan 8.150 nan 0.000 0.445 275 M N 0.484 120.164 119.600 0.132 0.000 2.086 275 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 275 M C 2.551 178.855 176.300 0.007 0.000 1.067 275 M CA 1.957 57.295 55.300 0.063 0.000 1.116 275 M CB -0.301 32.322 32.600 0.038 0.000 1.348 275 M HN 0.640 nan 8.290 nan 0.000 0.407 276 S N 0.448 116.124 115.700 -0.041 0.000 2.382 276 S HA -0.082 4.388 4.470 -0.000 0.000 0.228 276 S C 2.067 176.638 174.600 -0.049 0.000 1.027 276 S CA 1.015 59.162 58.200 -0.088 0.000 0.991 276 S CB -0.660 62.419 63.200 -0.202 0.000 0.823 276 S HN 0.448 nan 8.310 nan 0.000 0.469 277 A N 1.901 124.725 122.820 0.006 0.000 1.978 277 A HA 0.226 4.546 4.320 -0.000 0.000 0.220 277 A C 2.494 180.086 177.584 0.013 0.000 1.170 277 A CA 1.866 53.913 52.037 0.018 0.000 0.636 277 A CB -1.363 17.665 19.000 0.047 0.000 0.810 277 A HN 0.930 nan 8.150 nan 0.000 0.448 278 A N -0.823 122.008 122.820 0.018 0.000 1.930 278 A HA 0.192 4.512 4.320 -0.000 0.000 0.215 278 A C 2.105 179.702 177.584 0.022 0.000 1.176 278 A CA 1.156 53.211 52.037 0.029 0.000 0.632 278 A CB -0.366 18.658 19.000 0.040 0.000 0.819 278 A HN 0.437 nan 8.150 nan 0.000 0.445 279 L N -0.927 120.296 121.223 -0.000 0.000 2.209 279 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 279 L C 2.369 179.202 176.870 -0.062 0.000 1.094 279 L CA 0.360 55.194 54.840 -0.010 0.000 0.790 279 L CB -0.305 41.746 42.059 -0.014 0.000 0.932 279 L HN 0.201 nan 8.230 nan 0.000 0.447 280 V N 0.680 120.547 119.914 -0.078 0.000 2.527 280 V HA -0.294 3.826 4.120 -0.000 0.000 0.255 280 V C 2.529 178.528 176.094 -0.158 0.000 1.081 280 V CA 2.076 64.316 62.300 -0.100 0.000 1.092 280 V CB -0.987 30.815 31.823 -0.034 0.000 0.673 280 V HN 0.613 nan 8.190 nan 0.000 0.470 281 G N -0.804 107.943 108.800 -0.087 0.000 2.442 281 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 281 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 281 G C 1.745 176.572 174.900 -0.123 0.000 1.141 281 G CA 0.979 46.026 45.100 -0.088 0.000 0.763 281 G HN 0.644 nan 8.290 nan 0.000 0.554 282 A N 0.621 123.385 122.820 -0.094 0.000 1.933 282 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 282 A C 2.458 179.930 177.584 -0.187 0.000 1.175 282 A CA 1.780 53.780 52.037 -0.062 0.000 0.628 282 A CB -0.332 18.682 19.000 0.024 0.000 0.814 282 A HN 0.400 nan 8.150 nan 0.000 0.444 283 M N -0.429 118.904 119.600 -0.445 0.000 2.086 283 M HA -0.131 4.349 4.480 -0.000 0.000 0.261 283 M C 2.543 178.450 176.300 -0.654 0.000 1.067 283 M CA 1.568 56.371 55.300 -0.829 0.000 1.116 283 M CB -0.454 31.373 32.600 -1.288 0.000 1.348 283 M HN 0.440 nan 8.290 nan 0.000 0.407 284 A N 0.666 123.013 122.820 -0.788 0.000 1.902 284 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 284 A C 2.104 179.593 177.584 -0.158 0.000 1.181 284 A CA 1.526 53.206 52.037 -0.594 0.000 0.623 284 A CB -0.982 17.765 19.000 -0.422 0.000 0.818 284 A HN 0.463 nan 8.150 nan 0.000 0.443 285 I N -0.154 120.341 120.570 -0.125 0.000 2.163 285 I HA -0.237 3.933 4.170 -0.000 0.000 0.243 285 I C 2.725 178.864 176.117 0.036 0.000 1.085 285 I CA 1.159 62.438 61.300 -0.035 0.000 1.347 285 I CB -0.780 37.200 38.000 -0.033 0.000 1.044 285 I HN 0.387 nan 8.210 nan 0.000 0.408 286 G N 0.408 109.245 108.800 0.062 0.000 2.514 286 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 286 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 286 G C 1.642 176.654 174.900 0.186 0.000 1.198 286 G CA 1.702 46.904 45.100 0.169 0.000 0.780 286 G HN 0.303 nan 8.290 nan 0.000 0.565 287 T N 1.678 116.367 114.554 0.224 0.000 2.652 287 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 287 T C 2.787 177.589 174.700 0.169 0.000 1.039 287 T CA 1.970 64.213 62.100 0.238 0.000 1.153 287 T CB -0.497 68.606 68.868 0.392 0.000 0.863 287 T HN 0.412 nan 8.240 nan 0.000 0.428 288 A N 1.258 124.169 122.820 0.152 0.000 1.930 288 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 288 A C 2.290 179.974 177.584 0.167 0.000 1.175 288 A CA 1.644 53.764 52.037 0.138 0.000 0.627 288 A CB -0.564 18.486 19.000 0.082 0.000 0.815 288 A HN 0.422 nan 8.150 nan 0.000 0.443 289 R N -0.309 120.281 120.500 0.148 0.000 2.081 289 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 289 R C 2.286 178.712 176.300 0.211 0.000 1.131 289 R CA 1.427 57.648 56.100 0.202 0.000 0.960 289 R CB -0.392 29.998 30.300 0.149 0.000 0.856 289 R HN 0.440 nan 8.270 nan 0.000 0.436 290 A N 0.786 123.685 122.820 0.131 0.000 1.877 290 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 290 A C 2.371 179.957 177.584 0.003 0.000 1.186 290 A CA 1.751 53.820 52.037 0.053 0.000 0.620 290 A CB -0.868 18.147 19.000 0.026 0.000 0.822 290 A HN 0.543 nan 8.150 nan 0.000 0.443 291 A N -0.851 122.006 122.820 0.062 0.000 1.865 291 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 291 A C 2.102 179.861 177.584 0.292 0.000 1.191 291 A CA 1.835 53.966 52.037 0.157 0.000 0.623 291 A CB -0.862 18.314 19.000 0.294 0.000 0.826 291 A HN 0.874 nan 8.150 nan 0.000 0.444 292 F N 0.962 120.997 119.950 0.142 0.000 2.134 292 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 292 F C 2.092 177.959 175.800 0.111 0.000 1.097 292 F CA 2.185 60.259 58.000 0.125 0.000 1.264 292 F CB -0.388 38.658 39.000 0.077 0.000 1.001 292 F HN 0.373 nan 8.300 nan 0.000 0.479 293 E N -0.089 120.003 120.200 -0.180 0.000 2.106 293 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 293 E C 2.117 178.612 176.600 -0.175 0.000 0.984 293 E CA 1.301 57.538 56.400 -0.271 0.000 0.806 293 E CB -0.265 29.407 29.700 -0.047 0.000 0.750 293 E HN 0.631 nan 8.360 nan 0.000 0.458 294 E N 0.541 120.693 120.200 -0.079 0.000 2.106 294 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 294 E C 1.951 178.638 176.600 0.145 0.000 0.984 294 E CA 0.952 57.338 56.400 -0.023 0.000 0.806 294 E CB -0.000 29.565 29.700 -0.225 0.000 0.750 294 E HN 0.211 nan 8.360 nan 0.000 0.458 295 A N 0.775 123.718 122.820 0.205 0.000 1.929 295 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 295 A C 2.086 179.704 177.584 0.056 0.000 1.176 295 A CA 1.003 53.152 52.037 0.187 0.000 0.628 295 A CB -0.569 18.521 19.000 0.149 0.000 0.816 295 A HN 0.376 nan 8.150 nan 0.000 0.444 296 L N 0.081 121.194 121.223 -0.184 0.000 1.976 296 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 296 L C 2.403 179.212 176.870 -0.102 0.000 1.071 296 L CA 2.098 56.797 54.840 -0.237 0.000 0.746 296 L CB -0.644 41.072 42.059 -0.571 0.000 0.890 296 L HN 0.156 nan 8.230 nan 0.000 0.432 297 V N -0.350 119.513 119.914 -0.084 0.000 2.282 297 V HA -0.364 3.756 4.120 -0.000 0.000 0.249 297 V C 2.353 178.451 176.094 0.007 0.000 1.057 297 V CA 2.390 64.666 62.300 -0.040 0.000 1.032 297 V CB -0.982 30.828 31.823 -0.021 0.000 0.645 297 V HN 0.560 nan 8.190 nan 0.000 0.447 298 F N 1.322 121.241 119.950 -0.052 0.000 2.095 298 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 298 F C 2.266 178.037 175.800 -0.048 0.000 1.104 298 F CA 1.748 59.733 58.000 -0.024 0.000 1.232 298 F CB -0.470 38.552 39.000 0.037 0.000 0.987 298 F HN 0.078 nan 8.300 nan 0.000 0.475 299 A N -0.178 122.687 122.820 0.074 0.000 2.066 299 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 299 A C 2.033 179.533 177.584 -0.141 0.000 1.157 299 A CA 1.292 53.324 52.037 -0.009 0.000 0.670 299 A CB -0.530 18.520 19.000 0.083 0.000 0.804 299 A HN 0.468 nan 8.150 nan 0.000 0.453 300 K N -0.005 120.275 120.400 -0.200 0.000 2.393 300 K HA 0.038 4.358 4.320 -0.000 0.000 0.193 300 K C 1.138 177.294 176.600 -0.740 0.000 1.026 300 K CA 0.984 57.075 56.287 -0.328 0.000 1.064 300 K CB 0.192 32.573 32.500 -0.199 0.000 0.833 300 K HN 0.579 nan 8.250 nan 0.000 0.521 301 S N -0.764 114.573 115.700 -0.605 0.000 2.733 301 S HA 0.103 4.573 4.470 -0.000 0.000 0.247 301 S C -0.192 174.188 174.600 -0.367 0.000 1.043 301 S CA -0.579 57.263 58.200 -0.597 0.000 1.066 301 S CB 0.527 63.546 63.200 -0.302 0.000 1.045 301 S HN 0.040 nan 8.310 nan 0.000 0.586 302 D N 1.783 121.943 120.400 -0.400 0.000 2.649 302 D HA 0.336 4.976 4.640 -0.000 0.000 0.249 302 D C 0.468 176.682 176.300 -0.143 0.000 1.112 302 D CA -0.050 53.728 54.000 -0.371 0.000 0.850 302 D CB 2.511 42.717 40.800 -0.988 0.000 1.399 302 D HN 0.205 nan 8.370 nan 0.000 0.503 303 T N 0.211 114.748 114.554 -0.028 0.000 3.060 303 T HA 0.063 4.413 4.350 -0.000 0.000 0.249 303 T C 0.899 175.624 174.700 0.041 0.000 1.079 303 T CA -0.206 61.910 62.100 0.026 0.000 1.013 303 T CB 0.145 69.015 68.868 0.003 0.000 0.975 303 T HN 0.472 nan 8.240 nan 0.000 0.518 304 R N 1.003 121.509 120.500 0.011 0.000 3.333 304 R HA -0.162 4.178 4.340 -0.000 0.000 0.256 304 R C 1.195 177.525 176.300 0.050 0.000 1.010 304 R CA 0.737 56.870 56.100 0.056 0.000 0.680 304 R CB -2.606 27.756 30.300 0.102 0.000 1.102 304 R HN 1.139 nan 8.270 nan 0.000 0.440 305 G N -1.991 106.829 108.800 0.032 0.000 2.160 305 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.251 305 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.251 305 G C 0.542 175.457 174.900 0.025 0.000 1.008 305 G CA 0.884 45.999 45.100 0.025 0.000 0.724 305 G HN 0.894 nan 8.290 nan 0.000 0.514 306 G N -1.219 107.601 108.800 0.033 0.000 3.122 306 G HA2 0.730 4.690 3.960 -0.000 0.000 0.180 306 G HA3 0.730 4.690 3.960 -0.000 0.000 0.180 306 G C 1.072 175.977 174.900 0.008 0.000 1.279 306 G CA 0.757 45.879 45.100 0.038 0.000 0.987 306 G HN 1.178 nan 8.290 nan 0.000 0.589 307 S N -1.537 114.164 115.700 0.001 0.000 2.523 307 S HA 0.256 4.726 4.470 -0.000 0.000 0.217 307 S C 0.547 175.091 174.600 -0.093 0.000 0.996 307 S CA 0.093 58.269 58.200 -0.039 0.000 0.921 307 S CB -0.146 63.037 63.200 -0.028 0.000 0.829 307 S HN 0.736 nan 8.310 nan 0.000 0.495 308 K N 0.320 120.663 120.400 -0.095 0.000 2.482 308 K HA 0.451 4.771 4.320 -0.000 0.000 0.257 308 K C -1.466 175.044 176.600 -0.150 0.000 0.969 308 K CA -0.901 55.272 56.287 -0.190 0.000 0.842 308 K CB 0.705 33.092 32.500 -0.189 0.000 1.359 308 K HN 0.179 nan 8.250 nan 0.000 0.441 309 H N 1.208 120.206 119.070 -0.120 0.000 3.001 309 H HA -0.015 4.541 4.556 -0.000 0.000 0.334 309 H C 1.319 176.550 175.328 -0.161 0.000 1.034 309 H CA 0.165 56.137 56.048 -0.126 0.000 1.420 309 H CB 0.587 30.282 29.762 -0.111 0.000 1.405 309 H HN 0.649 nan 8.280 nan 0.000 0.593 310 I N 1.018 121.618 120.570 0.050 0.000 2.756 310 I HA -0.130 4.040 4.170 -0.000 0.000 0.262 310 I C 1.909 178.064 176.117 0.064 0.000 1.225 310 I CA 1.141 62.512 61.300 0.117 0.000 1.472 310 I CB -0.202 37.941 38.000 0.237 0.000 1.094 310 I HN 0.620 nan 8.210 nan 0.000 0.454 311 I N 1.636 122.220 120.570 0.023 0.000 2.700 311 I HA -0.191 3.979 4.170 -0.000 0.000 0.261 311 I C 1.859 177.962 176.117 -0.024 0.000 1.219 311 I CA 1.167 62.480 61.300 0.022 0.000 1.463 311 I CB -0.121 37.889 38.000 0.016 0.000 1.092 311 I HN 0.296 nan 8.210 nan 0.000 0.452 312 E N -0.131 119.986 120.200 -0.137 0.000 2.481 312 E HA -0.005 4.344 4.350 -0.000 0.000 0.195 312 E C 0.063 176.545 176.600 -0.197 0.000 1.047 312 E CA 0.362 56.656 56.400 -0.177 0.000 0.867 312 E CB -0.188 29.371 29.700 -0.235 0.000 0.858 312 E HN 0.524 nan 8.360 nan 0.000 0.513 313 H N 1.211 120.299 119.070 0.030 0.000 2.562 313 H HA 0.188 4.744 4.556 -0.000 0.000 0.314 313 H C 1.181 176.525 175.328 0.027 0.000 1.079 313 H CA -0.050 56.013 56.048 0.025 0.000 1.349 313 H CB 1.086 30.863 29.762 0.026 0.000 1.432 313 H HN 0.085 nan 8.280 nan 0.000 0.479 314 Q N 1.870 121.754 119.800 0.139 0.000 2.135 314 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 314 Q C 1.795 177.843 176.000 0.080 0.000 0.981 314 Q CA 1.634 57.487 55.803 0.084 0.000 0.856 314 Q CB 0.164 28.938 28.738 0.060 0.000 0.902 314 Q HN 0.526 nan 8.270 nan 0.000 0.425 315 S N 0.114 115.863 115.700 0.082 0.000 2.382 315 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 315 S C 2.091 176.732 174.600 0.068 0.000 1.027 315 S CA 1.113 59.348 58.200 0.057 0.000 0.991 315 S CB -0.117 63.102 63.200 0.031 0.000 0.823 315 S HN 0.159 nan 8.310 nan 0.000 0.469 316 V N 1.833 121.808 119.914 0.102 0.000 2.323 316 V HA -0.115 4.005 4.120 -0.000 0.000 0.244 316 V C 2.665 178.817 176.094 0.098 0.000 1.041 316 V CA 1.562 63.926 62.300 0.106 0.000 1.025 316 V CB -1.235 30.680 31.823 0.154 0.000 0.656 316 V HN 0.521 nan 8.190 nan 0.000 0.451 317 A N 0.016 122.892 122.820 0.094 0.000 1.908 317 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 317 A C 1.973 179.605 177.584 0.080 0.000 1.181 317 A CA 2.143 54.230 52.037 0.083 0.000 0.627 317 A CB -0.699 18.341 19.000 0.066 0.000 0.818 317 A HN 0.543 nan 8.150 nan 0.000 0.445 318 D N -0.025 120.415 120.400 0.066 0.000 2.123 318 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 318 D C 1.902 178.236 176.300 0.057 0.000 0.992 318 D CA 1.229 55.261 54.000 0.053 0.000 0.833 318 D CB -0.183 40.642 40.800 0.042 0.000 0.954 318 D HN 0.262 nan 8.370 nan 0.000 0.455 319 K N 0.432 120.870 120.400 0.064 0.000 2.032 319 K HA -0.079 4.241 4.320 -0.000 0.000 0.209 319 K C 2.411 179.077 176.600 0.109 0.000 1.048 319 K CA 0.527 56.856 56.287 0.069 0.000 0.927 319 K CB -0.648 31.889 32.500 0.061 0.000 0.712 319 K HN 0.275 nan 8.250 nan 0.000 0.441 320 L N 0.351 121.662 121.223 0.148 0.000 2.156 320 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 320 L C 2.419 179.416 176.870 0.211 0.000 1.095 320 L CA 0.634 55.633 54.840 0.266 0.000 0.770 320 L CB -0.376 41.841 42.059 0.264 0.000 0.914 320 L HN 0.047 nan 8.230 nan 0.000 0.439 321 I N 0.012 120.651 120.570 0.116 0.000 2.142 321 I HA -0.293 3.877 4.170 -0.000 0.000 0.240 321 I C 2.139 178.259 176.117 0.005 0.000 1.078 321 I CA 1.282 62.612 61.300 0.051 0.000 1.343 321 I CB -0.396 37.629 38.000 0.041 0.000 1.046 321 I HN 0.263 nan 8.210 nan 0.000 0.405 322 D N 0.560 120.972 120.400 0.020 0.000 2.123 322 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 322 D C 2.295 178.575 176.300 -0.033 0.000 0.992 322 D CA 1.374 55.375 54.000 0.000 0.000 0.833 322 D CB -0.603 40.206 40.800 0.015 0.000 0.954 322 D HN 0.394 nan 8.370 nan 0.000 0.455 323 C N 0.741 120.029 119.300 -0.021 0.000 2.436 323 C HA -0.116 4.344 4.460 -0.000 0.000 0.277 323 C C 2.557 177.339 174.990 -0.347 0.000 1.241 323 C CA 0.466 59.430 59.018 -0.091 0.000 1.721 323 C CB -0.658 27.142 27.740 0.101 0.000 2.043 323 C HN 0.238 nan 8.230 nan 0.000 0.472 324 K N 1.416 121.510 120.400 -0.511 0.000 2.020 324 K HA -0.121 4.199 4.320 -0.000 0.000 0.212 324 K C 1.596 178.018 176.600 -0.297 0.000 1.050 324 K CA 1.746 57.677 56.287 -0.593 0.000 0.929 324 K CB -0.856 31.431 32.500 -0.354 0.000 0.714 324 K HN 0.537 nan 8.250 nan 0.000 0.443 325 I N 0.324 120.793 120.570 -0.167 0.000 2.208 325 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 325 I C 2.395 178.475 176.117 -0.062 0.000 1.097 325 I CA 1.420 62.664 61.300 -0.093 0.000 1.363 325 I CB -0.226 37.747 38.000 -0.045 0.000 1.051 325 I HN 0.192 nan 8.210 nan 0.000 0.413 326 R N 0.443 120.901 120.500 -0.070 0.000 2.081 326 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 326 R C 2.306 178.567 176.300 -0.065 0.000 1.131 326 R CA 1.256 57.330 56.100 -0.044 0.000 0.960 326 R CB -0.388 29.856 30.300 -0.092 0.000 0.856 326 R HN 0.363 nan 8.270 nan 0.000 0.436 327 L N 0.135 121.272 121.223 -0.143 0.000 2.072 327 L HA -0.141 4.198 4.340 -0.000 0.000 0.205 327 L C 2.512 179.297 176.870 -0.143 0.000 1.079 327 L CA 1.103 55.852 54.840 -0.151 0.000 0.752 327 L CB -0.310 41.610 42.059 -0.232 0.000 0.906 327 L HN 0.110 nan 8.230 nan 0.000 0.436 328 E N 0.297 120.401 120.200 -0.161 0.000 2.031 328 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 328 E C 2.148 178.661 176.600 -0.145 0.000 0.994 328 E CA 2.165 58.461 56.400 -0.174 0.000 0.800 328 E CB -0.230 29.369 29.700 -0.169 0.000 0.752 328 E HN 0.498 nan 8.360 nan 0.000 0.447 329 T N -1.892 112.623 114.554 -0.065 0.000 2.720 329 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 329 T C 2.182 176.909 174.700 0.046 0.000 1.037 329 T CA 1.661 63.749 62.100 -0.020 0.000 1.144 329 T CB -0.663 68.229 68.868 0.039 0.000 0.864 329 T HN 0.020 nan 8.240 nan 0.000 0.444 330 S N 1.064 116.846 115.700 0.136 0.000 2.368 330 S HA -0.040 4.430 4.470 -0.000 0.000 0.225 330 S C 2.145 176.729 174.600 -0.026 0.000 1.030 330 S CA 1.172 59.450 58.200 0.131 0.000 0.999 330 S CB -0.385 62.834 63.200 0.033 0.000 0.844 330 S HN 0.554 nan 8.310 nan 0.000 0.459 331 R N 0.425 120.831 120.500 -0.157 0.000 2.073 331 R HA -0.009 4.330 4.340 -0.000 0.000 0.229 331 R C 1.958 177.986 176.300 -0.453 0.000 1.120 331 R CA 0.902 56.788 56.100 -0.355 0.000 0.967 331 R CB -0.319 29.683 30.300 -0.498 0.000 0.862 331 R HN 0.236 nan 8.270 nan 0.000 0.436 332 L N 1.026 122.056 121.223 -0.321 0.000 2.012 332 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 332 L C 2.301 179.165 176.870 -0.009 0.000 1.073 332 L CA 1.370 56.111 54.840 -0.164 0.000 0.748 332 L CB -1.138 40.845 42.059 -0.126 0.000 0.891 332 L HN 0.261 nan 8.230 nan 0.000 0.431 333 L N -1.054 120.157 121.223 -0.020 0.000 1.989 333 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 333 L C 2.526 179.444 176.870 0.079 0.000 1.071 333 L CA 1.530 56.386 54.840 0.026 0.000 0.749 333 L CB -0.704 41.367 42.059 0.020 0.000 0.890 333 L HN 0.033 nan 8.230 nan 0.000 0.431 334 V N -1.331 118.633 119.914 0.083 0.000 2.287 334 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 334 V C 2.296 178.565 176.094 0.292 0.000 1.053 334 V CA 2.071 64.464 62.300 0.155 0.000 1.027 334 V CB -0.926 30.986 31.823 0.148 0.000 0.646 334 V HN 0.538 nan 8.190 nan 0.000 0.447 335 W N 0.512 121.840 121.300 0.045 0.000 2.358 335 W HA -0.124 4.536 4.660 0.000 0.000 0.303 335 W C 2.521 179.060 176.519 0.033 0.000 1.208 335 W CA 1.386 58.759 57.345 0.047 0.000 1.274 335 W CB -1.133 28.373 29.460 0.076 0.000 1.138 335 W HN 0.201 nan 8.180 nan 0.000 0.515 336 K N 0.902 121.457 120.400 0.258 0.000 2.032 336 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 336 K C 2.088 178.743 176.600 0.090 0.000 1.048 336 K CA 2.335 58.702 56.287 0.134 0.000 0.927 336 K CB -0.913 31.643 32.500 0.093 0.000 0.712 336 K HN -0.050 nan 8.250 nan 0.000 0.441 337 A N 0.301 123.178 122.820 0.094 0.000 1.873 337 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 337 A C 2.351 179.970 177.584 0.058 0.000 1.186 337 A CA 2.169 54.242 52.037 0.059 0.000 0.616 337 A CB -1.095 17.937 19.000 0.054 0.000 0.823 337 A HN 0.304 nan 8.150 nan 0.000 0.442 338 V N -3.051 116.912 119.914 0.083 0.000 2.515 338 V HA -0.139 3.981 4.120 -0.000 0.000 0.250 338 V C 2.158 178.277 176.094 0.043 0.000 1.058 338 V CA 2.657 64.994 62.300 0.061 0.000 1.064 338 V CB -1.688 30.172 31.823 0.061 0.000 0.675 338 V HN 0.392 nan 8.190 nan 0.000 0.461 339 T N 0.939 115.519 114.554 0.043 0.000 2.674 339 T HA -0.171 4.178 4.350 -0.000 0.000 0.265 339 T C 1.964 176.677 174.700 0.022 0.000 1.039 339 T CA 2.622 64.735 62.100 0.022 0.000 1.150 339 T CB -0.658 68.222 68.868 0.021 0.000 0.864 339 T HN 0.694 nan 8.240 nan 0.000 0.427 340 T N 2.414 116.982 114.554 0.023 0.000 2.685 340 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 340 T C 1.901 176.615 174.700 0.023 0.000 1.034 340 T CA 1.120 63.228 62.100 0.013 0.000 1.149 340 T CB -0.525 68.343 68.868 -0.000 0.000 0.860 340 T HN 0.248 nan 8.240 nan 0.000 0.449 341 L N 0.364 121.609 121.223 0.036 0.000 2.201 341 L HA -0.053 4.287 4.340 -0.000 0.000 0.212 341 L C 2.449 179.369 176.870 0.083 0.000 1.105 341 L CA 1.276 56.160 54.840 0.074 0.000 0.775 341 L CB -0.373 41.738 42.059 0.086 0.000 0.913 341 L HN 0.322 nan 8.230 nan 0.000 0.440 342 E N -1.137 119.094 120.200 0.051 0.000 2.478 342 E HA -0.073 4.277 4.350 -0.000 0.000 0.194 342 E C 0.191 176.812 176.600 0.035 0.000 1.045 342 E CA -0.157 56.267 56.400 0.040 0.000 0.868 342 E CB 0.189 29.901 29.700 0.021 0.000 0.885 342 E HN 0.209 nan 8.360 nan 0.000 0.505 343 D N 1.335 121.757 120.400 0.037 0.000 2.374 343 D HA -0.003 4.637 4.640 -0.000 0.000 0.240 343 D C 0.367 176.693 176.300 0.043 0.000 1.229 343 D CA 0.175 54.193 54.000 0.030 0.000 0.895 343 D CB 0.753 41.566 40.800 0.022 0.000 1.046 343 D HN 0.010 nan 8.370 nan 0.000 0.498 344 E N 2.075 122.297 120.200 0.036 0.000 2.265 344 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 344 E C 1.638 178.262 176.600 0.041 0.000 0.996 344 E CA 0.832 57.256 56.400 0.040 0.000 0.832 344 E CB 0.195 29.911 29.700 0.026 0.000 0.756 344 E HN 0.555 nan 8.360 nan 0.000 0.491 345 A N 0.329 123.169 122.820 0.033 0.000 2.167 345 A HA 0.050 4.370 4.320 -0.000 0.000 0.214 345 A C 0.818 178.425 177.584 0.037 0.000 1.151 345 A CA 0.296 52.352 52.037 0.031 0.000 0.735 345 A CB -0.001 19.013 19.000 0.023 0.000 0.802 345 A HN 0.072 nan 8.150 nan 0.000 0.467 346 L N 1.102 122.352 121.223 0.045 0.000 2.325 346 L HA 0.293 4.633 4.340 -0.000 0.000 0.279 346 L C 0.270 177.182 176.870 0.070 0.000 1.054 346 L CA -0.868 53.998 54.840 0.044 0.000 0.804 346 L CB 1.360 43.437 42.059 0.029 0.000 1.200 346 L HN 0.465 nan 8.230 nan 0.000 0.436 347 E N 1.747 121.986 120.200 0.064 0.000 2.392 347 E HA -0.080 4.270 4.350 -0.000 0.000 0.259 347 E C 0.564 177.248 176.600 0.141 0.000 1.108 347 E CA -0.592 55.872 56.400 0.106 0.000 0.916 347 E CB 0.982 30.736 29.700 0.090 0.000 0.989 347 E HN 0.740 nan 8.360 nan 0.000 0.432 348 W N 3.101 124.408 121.300 0.012 0.000 2.318 348 W HA -0.306 4.354 4.660 0.000 0.000 0.313 348 W C 1.698 178.229 176.519 0.019 0.000 1.221 348 W CA 2.184 59.537 57.345 0.013 0.000 1.266 348 W CB 0.006 29.472 29.460 0.009 0.000 1.150 348 W HN 0.746 nan 8.180 nan 0.000 0.496 349 K N 0.052 120.387 120.400 -0.108 0.000 2.211 349 K HA -0.172 4.148 4.320 -0.000 0.000 0.204 349 K C 1.564 178.035 176.600 -0.216 0.000 1.047 349 K CA 1.842 58.005 56.287 -0.207 0.000 0.935 349 K CB -0.857 31.630 32.500 -0.021 0.000 0.728 349 K HN 0.115 nan 8.250 nan 0.000 0.452 350 V N 1.495 121.318 119.914 -0.152 0.000 2.548 350 V HA -0.143 3.977 4.120 -0.000 0.000 0.249 350 V C 2.133 178.116 176.094 -0.185 0.000 1.055 350 V CA 1.679 63.909 62.300 -0.116 0.000 1.065 350 V CB -0.296 31.492 31.823 -0.058 0.000 0.681 350 V HN 0.368 nan 8.190 nan 0.000 0.462 351 K N -0.442 119.777 120.400 -0.302 0.000 2.044 351 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 351 K C 2.064 178.346 176.600 -0.531 0.000 1.049 351 K CA 0.917 56.992 56.287 -0.353 0.000 0.945 351 K CB -0.361 31.944 32.500 -0.325 0.000 0.724 351 K HN 0.196 nan 8.250 nan 0.000 0.440 352 L N 2.335 122.997 121.223 -0.934 0.000 1.978 352 L HA -0.259 4.081 4.340 -0.000 0.000 0.218 352 L C 2.336 179.011 176.870 -0.325 0.000 1.075 352 L CA 1.925 56.329 54.840 -0.726 0.000 0.767 352 L CB -0.529 41.060 42.059 -0.783 0.000 0.890 352 L HN 0.242 nan 8.230 nan 0.000 0.434 353 E N -0.921 119.129 120.200 -0.250 0.000 2.097 353 E HA -0.322 4.028 4.350 -0.000 0.000 0.196 353 E C 2.189 178.737 176.600 -0.087 0.000 1.000 353 E CA 2.124 58.448 56.400 -0.126 0.000 0.804 353 E CB -0.204 29.467 29.700 -0.049 0.000 0.740 353 E HN 0.480 nan 8.360 nan 0.000 0.454 354 M N 0.593 120.136 119.600 -0.096 0.000 2.117 354 M HA -0.112 4.368 4.480 -0.000 0.000 0.262 354 M C 2.048 178.323 176.300 -0.042 0.000 1.065 354 M CA 1.984 57.252 55.300 -0.053 0.000 1.114 354 M CB -0.486 32.084 32.600 -0.048 0.000 1.361 354 M HN 0.109 nan 8.290 nan 0.000 0.408 355 A N -0.238 122.537 122.820 -0.075 0.000 1.930 355 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 355 A C 2.052 179.626 177.584 -0.015 0.000 1.175 355 A CA 1.828 53.841 52.037 -0.039 0.000 0.627 355 A CB -0.572 18.396 19.000 -0.053 0.000 0.815 355 A HN 0.540 nan 8.150 nan 0.000 0.443 356 M N -0.546 119.033 119.600 -0.035 0.000 2.077 356 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 356 M C 2.221 178.528 176.300 0.011 0.000 1.070 356 M CA 1.408 56.700 55.300 -0.014 0.000 1.125 356 M CB -1.744 30.834 32.600 -0.036 0.000 1.339 356 M HN 0.512 nan 8.290 nan 0.000 0.409 357 Q N -0.421 119.383 119.800 0.006 0.000 2.118 357 Q HA -0.208 4.132 4.340 -0.000 0.000 0.211 357 Q C 1.983 178.030 176.000 0.077 0.000 0.998 357 Q CA 2.515 58.338 55.803 0.033 0.000 0.872 357 Q CB -0.406 28.341 28.738 0.015 0.000 0.925 357 Q HN 0.549 nan 8.270 nan 0.000 0.414 358 T N 0.711 115.304 114.554 0.063 0.000 2.701 358 T HA -0.122 4.228 4.350 -0.000 0.000 0.263 358 T C 1.715 176.472 174.700 0.094 0.000 1.040 358 T CA 0.932 63.087 62.100 0.091 0.000 1.147 358 T CB -0.122 68.783 68.868 0.062 0.000 0.865 358 T HN 0.138 nan 8.240 nan 0.000 0.426 359 K N 0.993 121.430 120.400 0.062 0.000 2.032 359 K HA -0.065 4.255 4.320 -0.000 0.000 0.209 359 K C 2.254 178.896 176.600 0.070 0.000 1.048 359 K CA 1.347 57.669 56.287 0.059 0.000 0.927 359 K CB -0.564 31.964 32.500 0.048 0.000 0.712 359 K HN 0.366 nan 8.250 nan 0.000 0.441 360 I N -0.217 120.399 120.570 0.076 0.000 2.163 360 I HA -0.298 3.872 4.170 -0.000 0.000 0.240 360 I C 2.457 178.630 176.117 0.094 0.000 1.081 360 I CA 1.300 62.646 61.300 0.076 0.000 1.353 360 I CB -0.442 37.600 38.000 0.069 0.000 1.054 360 I HN 0.148 nan 8.210 nan 0.000 0.407 361 Y N 1.852 122.159 120.300 0.011 0.000 2.070 361 Y HA -0.333 4.217 4.550 -0.000 0.000 0.279 361 Y C 3.006 178.910 175.900 0.006 0.000 1.134 361 Y CA 2.399 60.504 58.100 0.008 0.000 1.113 361 Y CB -0.902 37.559 38.460 0.003 0.000 0.981 361 Y HN 0.312 nan 8.280 nan 0.000 0.487 362 T N -2.511 112.038 114.554 -0.008 0.000 2.699 362 T HA -0.261 4.089 4.350 -0.000 0.000 0.268 362 T C 1.883 176.504 174.700 -0.132 0.000 1.036 362 T CA 2.554 64.585 62.100 -0.116 0.000 1.147 362 T CB -1.513 67.354 68.868 -0.002 0.000 0.862 362 T HN 0.593 nan 8.240 nan 0.000 0.446 363 T N -0.536 113.992 114.554 -0.043 0.000 2.857 363 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 363 T C 1.717 176.414 174.700 -0.004 0.000 1.048 363 T CA 1.228 63.343 62.100 0.025 0.000 1.139 363 T CB -0.605 68.333 68.868 0.117 0.000 0.874 363 T HN 0.240 nan 8.240 nan 0.000 0.455 364 D N 0.892 121.258 120.400 -0.056 0.000 2.097 364 D HA -0.024 4.616 4.640 -0.000 0.000 0.195 364 D C 2.234 178.465 176.300 -0.116 0.000 0.989 364 D CA 0.715 54.674 54.000 -0.067 0.000 0.827 364 D CB -0.566 40.197 40.800 -0.062 0.000 0.966 364 D HN 0.267 nan 8.370 nan 0.000 0.456 365 V N 0.651 120.417 119.914 -0.248 0.000 2.548 365 V HA -0.121 3.999 4.120 -0.000 0.000 0.249 365 V C 2.281 178.280 176.094 -0.158 0.000 1.055 365 V CA 1.479 63.605 62.300 -0.289 0.000 1.065 365 V CB -0.349 31.068 31.823 -0.676 0.000 0.681 365 V HN 0.174 nan 8.190 nan 0.000 0.462 366 A N -0.270 122.483 122.820 -0.111 0.000 1.940 366 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 366 A C 2.334 179.937 177.584 0.033 0.000 1.176 366 A CA 2.143 54.172 52.037 -0.013 0.000 0.631 366 A CB -0.622 18.403 19.000 0.042 0.000 0.814 366 A HN 0.372 nan 8.150 nan 0.000 0.446 367 V N 0.092 120.020 119.914 0.022 0.000 2.255 367 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 367 V C 2.385 178.487 176.094 0.013 0.000 1.051 367 V CA 2.417 64.729 62.300 0.020 0.000 1.018 367 V CB -1.033 30.791 31.823 0.002 0.000 0.641 367 V HN 0.663 nan 8.190 nan 0.000 0.445 368 E N -0.897 119.297 120.200 -0.009 0.000 2.118 368 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 368 E C 2.254 178.861 176.600 0.011 0.000 0.992 368 E CA 1.603 57.999 56.400 -0.007 0.000 0.804 368 E CB -0.418 29.268 29.700 -0.024 0.000 0.741 368 E HN 0.679 nan 8.360 nan 0.000 0.458 369 C N 0.361 119.668 119.300 0.012 0.000 2.429 369 C HA -0.100 4.360 4.460 -0.000 0.000 0.277 369 C C 2.652 177.701 174.990 0.098 0.000 1.262 369 C CA 0.644 59.688 59.018 0.044 0.000 1.733 369 C CB -0.708 27.044 27.740 0.020 0.000 2.010 369 C HN 0.208 nan 8.230 nan 0.000 0.483 370 V N 1.097 121.073 119.914 0.103 0.000 2.358 370 V HA -0.168 3.951 4.120 -0.000 0.000 0.246 370 V C 2.299 178.452 176.094 0.099 0.000 1.047 370 V CA 2.317 64.706 62.300 0.148 0.000 1.035 370 V CB -0.593 31.314 31.823 0.140 0.000 0.658 370 V HN 0.557 nan 8.190 nan 0.000 0.452 371 I N 0.108 120.708 120.570 0.051 0.000 2.179 371 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 371 I C 2.313 178.422 176.117 -0.013 0.000 1.088 371 I CA 1.627 62.934 61.300 0.011 0.000 1.357 371 I CB -0.484 37.520 38.000 0.008 0.000 1.051 371 I HN 0.302 nan 8.210 nan 0.000 0.409 372 D N 1.001 121.407 120.400 0.009 0.000 2.144 372 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 372 D C 2.246 178.546 176.300 0.000 0.000 0.984 372 D CA 1.521 55.527 54.000 0.009 0.000 0.834 372 D CB -0.144 40.676 40.800 0.033 0.000 0.955 372 D HN 0.342 nan 8.370 nan 0.000 0.465 373 A N 0.574 123.412 122.820 0.030 0.000 1.902 373 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 373 A C 2.284 179.686 177.584 -0.304 0.000 1.181 373 A CA 1.468 53.509 52.037 0.007 0.000 0.623 373 A CB -0.552 18.574 19.000 0.211 0.000 0.818 373 A HN 0.172 nan 8.150 nan 0.000 0.443 374 M N -0.904 118.455 119.600 -0.402 0.000 2.086 374 M HA -0.190 4.290 4.480 -0.000 0.000 0.261 374 M C 2.179 178.280 176.300 -0.331 0.000 1.067 374 M CA 1.921 56.879 55.300 -0.571 0.000 1.116 374 M CB -0.386 32.023 32.600 -0.318 0.000 1.348 374 M HN 0.320 nan 8.290 nan 0.000 0.407 375 K N 0.223 120.516 120.400 -0.178 0.000 2.097 375 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 375 K C 2.073 178.620 176.600 -0.089 0.000 1.049 375 K CA 1.350 57.569 56.287 -0.112 0.000 0.933 375 K CB -0.221 32.241 32.500 -0.064 0.000 0.717 375 K HN 0.301 nan 8.250 nan 0.000 0.442 376 A N 0.723 123.497 122.820 -0.078 0.000 1.898 376 A HA -0.104 4.215 4.320 -0.000 0.000 0.216 376 A C 2.292 179.871 177.584 -0.008 0.000 1.181 376 A CA 1.296 53.325 52.037 -0.013 0.000 0.620 376 A CB -0.458 18.558 19.000 0.028 0.000 0.819 376 A HN 0.072 nan 8.150 nan 0.000 0.442 377 V N -1.095 118.727 119.914 -0.154 0.000 2.453 377 V HA 0.247 4.367 4.120 -0.000 0.000 0.247 377 V C 1.745 177.712 176.094 -0.213 0.000 1.048 377 V CA 1.247 63.380 62.300 -0.279 0.000 1.049 377 V CB -1.486 29.934 31.823 -0.671 0.000 0.672 377 V HN 1.192 nan 8.190 nan 0.000 0.457 378 G N -0.779 107.904 108.800 -0.196 0.000 2.527 378 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.227 378 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.227 378 G C 0.358 175.181 174.900 -0.128 0.000 1.291 378 G CA 0.275 45.306 45.100 -0.116 0.000 0.904 378 G HN 0.153 nan 8.290 nan 0.000 0.577 379 M N 0.425 119.983 119.600 -0.070 0.000 2.082 379 M HA -0.018 4.462 4.480 -0.000 0.000 0.258 379 M C 2.425 178.718 176.300 -0.011 0.000 1.069 379 M CA 3.099 58.374 55.300 -0.041 0.000 1.102 379 M CB -0.639 31.949 32.600 -0.020 0.000 1.336 379 M HN 0.591 nan 8.290 nan 0.000 0.404 380 K N -0.473 119.901 120.400 -0.044 0.000 2.286 380 K HA -0.162 4.158 4.320 -0.000 0.000 0.203 380 K C 1.840 178.400 176.600 -0.067 0.000 1.045 380 K CA 1.575 57.831 56.287 -0.051 0.000 0.935 380 K CB -0.479 31.969 32.500 -0.086 0.000 0.737 380 K HN 0.629 nan 8.250 nan 0.000 0.460 381 S N -0.353 115.257 115.700 -0.150 0.000 2.474 381 S HA -0.157 4.313 4.470 -0.000 0.000 0.235 381 S C 1.678 176.326 174.600 0.080 0.000 0.997 381 S CA 0.508 58.634 58.200 -0.124 0.000 0.949 381 S CB -0.280 62.563 63.200 -0.596 0.000 0.766 381 S HN 0.364 nan 8.310 nan 0.000 0.517 382 Y N 2.467 122.734 120.300 -0.055 0.000 2.546 382 Y HA 0.545 5.095 4.550 -0.000 0.000 0.287 382 Y C 0.961 176.863 175.900 0.003 0.000 1.158 382 Y CA -0.472 57.614 58.100 -0.023 0.000 1.307 382 Y CB -0.360 38.078 38.460 -0.038 0.000 1.036 382 Y HN 0.462 nan 8.280 nan 0.000 0.532 383 A N -0.058 122.772 122.820 0.017 0.000 2.320 383 A HA 0.398 4.718 4.320 -0.000 0.000 0.334 383 A C 0.727 178.295 177.584 -0.027 0.000 1.147 383 A CA -0.724 51.296 52.037 -0.027 0.000 0.820 383 A CB 1.030 20.043 19.000 0.020 0.000 1.218 383 A HN 0.307 nan 8.150 nan 0.000 0.482 384 K N 0.491 120.862 120.400 -0.048 0.000 2.487 384 K HA -0.038 4.282 4.320 -0.000 0.000 0.192 384 K C 0.202 176.781 176.600 -0.036 0.000 1.027 384 K CA 0.790 57.047 56.287 -0.050 0.000 1.054 384 K CB 0.192 32.656 32.500 -0.059 0.000 0.824 384 K HN 0.807 nan 8.250 nan 0.000 0.510 385 D N 0.122 120.511 120.400 -0.019 0.000 2.363 385 D HA -0.081 4.559 4.640 -0.000 0.000 0.220 385 D C 0.648 176.939 176.300 -0.015 0.000 0.994 385 D CA 0.484 54.475 54.000 -0.015 0.000 0.890 385 D CB 0.168 40.968 40.800 0.000 0.000 0.906 385 D HN 0.109 nan 8.370 nan 0.000 0.530 386 M N -0.455 119.140 119.600 -0.010 0.000 2.762 386 M HA 0.252 4.732 4.480 -0.000 0.000 0.306 386 M C 0.928 177.163 176.300 -0.109 0.000 1.223 386 M CA -0.800 54.481 55.300 -0.032 0.000 0.896 386 M CB 2.205 34.861 32.600 0.093 0.000 1.684 386 M HN -0.330 nan 8.290 nan 0.000 0.491 387 S N 0.122 115.642 115.700 -0.300 0.000 2.453 387 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 387 S C 1.382 175.805 174.600 -0.296 0.000 1.005 387 S CA 1.030 59.030 58.200 -0.334 0.000 0.949 387 S CB -0.242 62.703 63.200 -0.425 0.000 0.774 387 S HN 0.491 nan 8.310 nan 0.000 0.510 388 F N 1.888 121.803 119.950 -0.058 0.000 2.095 388 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 388 F C -0.489 175.272 175.800 -0.066 0.000 1.104 388 F CA 0.861 58.829 58.000 -0.052 0.000 1.232 388 F CB -2.203 36.766 39.000 -0.052 0.000 0.987 388 F HN 0.197 nan 8.300 nan 0.000 0.475 389 P HA -0.187 nan 4.420 nan 0.000 0.215 389 P C 1.598 178.867 177.300 -0.051 0.000 1.153 389 P CA 1.672 64.752 63.100 -0.034 0.000 0.853 389 P CB -0.129 31.506 31.700 -0.109 0.000 0.788 390 R N 0.008 120.471 120.500 -0.062 0.000 2.070 390 R HA -0.097 4.243 4.340 -0.000 0.000 0.233 390 R C 2.220 178.467 176.300 -0.088 0.000 1.137 390 R CA 1.440 57.491 56.100 -0.081 0.000 0.945 390 R CB -0.976 29.276 30.300 -0.078 0.000 0.845 390 R HN 0.146 nan 8.270 nan 0.000 0.430 391 L N 0.890 122.077 121.223 -0.061 0.000 2.131 391 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 391 L C 2.495 179.360 176.870 -0.009 0.000 1.092 391 L CA 0.573 55.396 54.840 -0.028 0.000 0.759 391 L CB -0.470 41.585 42.059 -0.006 0.000 0.903 391 L HN 0.291 nan 8.230 nan 0.000 0.435 392 L N -0.235 120.994 121.223 0.009 0.000 2.093 392 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 392 L C 2.208 179.043 176.870 -0.059 0.000 1.085 392 L CA 1.763 56.606 54.840 0.007 0.000 0.755 392 L CB -0.628 41.450 42.059 0.032 0.000 0.904 392 L HN 0.235 nan 8.230 nan 0.000 0.435 393 N N -0.394 118.249 118.700 -0.095 0.000 2.207 393 N HA -0.134 4.606 4.740 -0.000 0.000 0.182 393 N C 1.612 176.987 175.510 -0.225 0.000 1.020 393 N CA 1.399 54.370 53.050 -0.131 0.000 0.858 393 N CB -0.028 38.389 38.487 -0.117 0.000 0.991 393 N HN 0.549 nan 8.380 nan 0.000 0.427 394 E N 0.851 120.866 120.200 -0.308 0.000 2.058 394 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 394 E C 1.952 178.232 176.600 -0.533 0.000 0.997 394 E CA 0.780 56.859 56.400 -0.534 0.000 0.801 394 E CB -0.119 29.276 29.700 -0.508 0.000 0.746 394 E HN 0.016 nan 8.360 nan 0.000 0.450 395 V N 1.086 120.811 119.914 -0.315 0.000 2.490 395 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 395 V C 1.964 177.868 176.094 -0.316 0.000 1.061 395 V CA 1.208 63.353 62.300 -0.259 0.000 1.064 395 V CB -0.150 31.698 31.823 0.042 0.000 0.670 395 V HN 0.319 nan 8.190 nan 0.000 0.461 396 M N -1.575 117.874 119.600 -0.252 0.000 2.557 396 M HA -0.084 4.396 4.480 -0.000 0.000 0.259 396 M C 2.171 178.313 176.300 -0.264 0.000 1.086 396 M CA 1.091 56.279 55.300 -0.187 0.000 1.096 396 M CB -1.945 30.584 32.600 -0.120 0.000 1.424 396 M HN 0.612 nan 8.290 nan 0.000 0.488 397 C N 0.136 119.159 119.300 -0.462 0.000 2.440 397 C HA -0.198 4.262 4.460 -0.000 0.000 0.278 397 C C 2.544 177.193 174.990 -0.569 0.000 1.295 397 C CA 0.803 59.492 59.018 -0.548 0.000 1.738 397 C CB -0.942 26.377 27.740 -0.703 0.000 1.987 397 C HN 0.511 nan 8.230 nan 0.000 0.492 398 Y N 2.138 122.207 120.300 -0.384 0.000 2.200 398 Y HA 0.034 4.584 4.550 -0.000 0.000 0.290 398 Y C 0.109 176.026 175.900 0.027 0.000 1.137 398 Y CA 1.065 58.997 58.100 -0.281 0.000 1.163 398 Y CB -2.415 35.950 38.460 -0.158 0.000 0.988 398 Y HN 0.375 nan 8.280 nan 0.000 0.518 399 P HA -0.091 nan 4.420 nan 0.000 0.225 399 P C 1.039 178.384 177.300 0.075 0.000 1.148 399 P CA 1.519 64.672 63.100 0.089 0.000 0.779 399 P CB -0.019 31.701 31.700 0.032 0.000 0.780 400 L N -2.181 119.077 121.223 0.058 0.000 2.425 400 L HA 0.221 4.560 4.340 -0.000 0.000 0.215 400 L C 1.762 178.668 176.870 0.061 0.000 1.065 400 L CA -0.076 54.766 54.840 0.003 0.000 0.842 400 L CB -0.471 41.535 42.059 -0.088 0.000 1.033 400 L HN -0.048 nan 8.230 nan 0.000 0.474 401 F N -0.674 119.209 119.950 -0.110 0.000 2.291 401 F HA 0.273 4.800 4.527 -0.000 0.000 0.305 401 F C 1.069 176.847 175.800 -0.037 0.000 1.171 401 F CA -0.854 57.076 58.000 -0.117 0.000 1.090 401 F CB 0.289 39.222 39.000 -0.112 0.000 1.436 401 F HN -0.020 nan 8.300 nan 0.000 0.509 402 N N 1.120 119.540 118.700 -0.466 0.000 2.708 402 N HA -0.187 4.553 4.740 -0.000 0.000 0.251 402 N C 0.011 175.454 175.510 -0.112 0.000 1.017 402 N CA 0.964 53.792 53.050 -0.371 0.000 0.742 402 N CB -1.334 36.754 38.487 -0.665 0.000 0.943 402 N HN 1.487 nan 8.380 nan 0.000 0.539 403 G N -0.995 107.728 108.800 -0.129 0.000 3.429 403 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.605 403 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.605 403 G C 0.405 175.275 174.900 -0.050 0.000 0.973 403 G CA 0.027 45.048 45.100 -0.133 0.000 0.774 403 G HN 0.679 nan 8.290 nan 0.000 0.422 404 G N 1.519 110.290 108.800 -0.049 0.000 2.544 404 G HA2 0.412 4.372 3.960 -0.000 0.000 0.242 404 G HA3 0.412 4.372 3.960 -0.000 0.000 0.242 404 G C 1.021 175.920 174.900 -0.003 0.000 1.247 404 G CA 0.229 45.320 45.100 -0.014 0.000 0.840 404 G HN 0.670 nan 8.290 nan 0.000 0.578 405 N N 0.714 119.422 118.700 0.015 0.000 2.120 405 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 405 N C 2.146 177.659 175.510 0.004 0.000 1.024 405 N CA 0.767 53.826 53.050 0.015 0.000 0.852 405 N CB -0.098 38.404 38.487 0.025 0.000 1.003 405 N HN 0.395 nan 8.380 nan 0.000 0.424 406 I N 0.095 120.664 120.570 -0.001 0.000 2.233 406 I HA -0.045 4.125 4.170 -0.000 0.000 0.243 406 I C 2.266 178.379 176.117 -0.006 0.000 1.093 406 I CA 1.185 62.483 61.300 -0.004 0.000 1.380 406 I CB -1.569 36.428 38.000 -0.006 0.000 1.067 406 I HN 0.117 nan 8.210 nan 0.000 0.413 407 G N -0.330 108.465 108.800 -0.008 0.000 2.510 407 G HA2 0.114 4.074 3.960 -0.000 0.000 0.212 407 G HA3 0.114 4.074 3.960 -0.000 0.000 0.212 407 G C 1.727 176.628 174.900 0.002 0.000 1.151 407 G CA 0.071 45.169 45.100 -0.004 0.000 0.817 407 G HN 0.234 nan 8.290 nan 0.000 0.534 408 L N -0.528 120.692 121.223 -0.006 0.000 2.379 408 L HA 0.264 4.604 4.340 -0.000 0.000 0.190 408 L C 2.918 179.788 176.870 -0.000 0.000 1.111 408 L CA 0.041 54.881 54.840 0.000 0.000 0.820 408 L CB -0.084 41.957 42.059 -0.030 0.000 1.046 408 L HN -0.113 nan 8.230 nan 0.000 0.485 409 R N 0.446 120.944 120.500 -0.005 0.000 2.092 409 R HA -0.028 4.312 4.340 -0.000 0.000 0.231 409 R C 2.179 178.474 176.300 -0.009 0.000 1.119 409 R CA 1.041 57.140 56.100 -0.002 0.000 0.970 409 R CB -0.763 29.542 30.300 0.008 0.000 0.864 409 R HN 0.300 nan 8.270 nan 0.000 0.440 410 R N 0.513 121.008 120.500 -0.008 0.000 2.120 410 R HA 0.007 4.347 4.340 -0.000 0.000 0.234 410 R C 2.197 178.479 176.300 -0.031 0.000 1.123 410 R CA 1.026 57.115 56.100 -0.018 0.000 0.975 410 R CB -0.058 30.235 30.300 -0.012 0.000 0.866 410 R HN 0.124 nan 8.270 nan 0.000 0.446 411 R N 0.788 121.275 120.500 -0.022 0.000 2.073 411 R HA -0.080 4.260 4.340 -0.000 0.000 0.229 411 R C 2.095 178.375 176.300 -0.034 0.000 1.120 411 R CA 1.200 57.285 56.100 -0.026 0.000 0.967 411 R CB -0.573 29.720 30.300 -0.012 0.000 0.862 411 R HN 0.421 nan 8.270 nan 0.000 0.436 412 Q N 0.518 120.306 119.800 -0.020 0.000 2.135 412 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 412 Q C 2.153 178.117 176.000 -0.060 0.000 0.981 412 Q CA 1.768 57.557 55.803 -0.023 0.000 0.856 412 Q CB -0.181 28.558 28.738 0.002 0.000 0.902 412 Q HN 0.298 nan 8.270 nan 0.000 0.425 413 M N 0.330 119.888 119.600 -0.069 0.000 2.123 413 M HA -0.224 4.256 4.480 -0.000 0.000 0.263 413 M C 2.335 178.540 176.300 -0.159 0.000 1.069 413 M CA 1.570 56.805 55.300 -0.108 0.000 1.133 413 M CB -0.058 32.492 32.600 -0.084 0.000 1.356 413 M HN 0.123 nan 8.290 nan 0.000 0.415 414 Q N 0.287 120.009 119.800 -0.129 0.000 2.112 414 Q HA -0.289 4.051 4.340 -0.000 0.000 0.206 414 Q C 2.099 178.000 176.000 -0.164 0.000 0.987 414 Q CA 2.077 57.791 55.803 -0.148 0.000 0.858 414 Q CB -0.269 28.412 28.738 -0.095 0.000 0.905 414 Q HN 0.554 nan 8.270 nan 0.000 0.420 415 R N -0.512 119.914 120.500 -0.123 0.000 2.096 415 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 415 R C 2.184 178.401 176.300 -0.138 0.000 1.127 415 R CA 1.414 57.450 56.100 -0.107 0.000 0.968 415 R CB -0.032 30.227 30.300 -0.069 0.000 0.861 415 R HN 0.202 nan 8.270 nan 0.000 0.440 416 V N 0.697 120.505 119.914 -0.176 0.000 2.453 416 V HA -0.216 3.903 4.120 -0.000 0.000 0.247 416 V C 2.187 178.031 176.094 -0.417 0.000 1.048 416 V CA 1.695 63.875 62.300 -0.200 0.000 1.049 416 V CB -0.266 31.458 31.823 -0.166 0.000 0.672 416 V HN 0.392 nan 8.190 nan 0.000 0.457 417 M N -0.222 118.976 119.600 -0.670 0.000 2.374 417 M HA -0.050 4.430 4.480 -0.000 0.000 0.264 417 M C 2.102 178.071 176.300 -0.552 0.000 1.067 417 M CA 1.615 56.206 55.300 -1.183 0.000 1.103 417 M CB -0.386 31.706 32.600 -0.847 0.000 1.402 417 M HN 0.383 nan 8.290 nan 0.000 0.444 418 A N 0.397 123.042 122.820 -0.292 0.000 2.030 418 A HA 0.209 4.529 4.320 -0.000 0.000 0.215 418 A C 1.057 178.597 177.584 -0.074 0.000 1.164 418 A CA -0.086 51.866 52.037 -0.142 0.000 0.697 418 A CB -0.327 18.607 19.000 -0.109 0.000 0.827 418 A HN 0.337 nan 8.150 nan 0.000 0.457 419 L N 0.112 121.297 121.223 -0.065 0.000 2.559 419 L HA 0.103 4.443 4.340 -0.000 0.000 0.282 419 L C 2.078 178.968 176.870 0.033 0.000 1.232 419 L CA 0.150 54.986 54.840 -0.006 0.000 0.885 419 L CB -0.035 42.032 42.059 0.012 0.000 1.131 419 L HN 0.595 nan 8.230 nan 0.000 0.498 420 E N 2.502 122.718 120.200 0.025 0.000 2.130 420 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 420 E C 1.291 177.919 176.600 0.046 0.000 0.998 420 E CA 1.705 58.124 56.400 0.031 0.000 0.806 420 E CB -0.604 29.107 29.700 0.018 0.000 0.738 420 E HN 0.920 nan 8.360 nan 0.000 0.459 421 D N -1.904 118.526 120.400 0.050 0.000 2.340 421 D HA -0.038 4.602 4.640 -0.000 0.000 0.220 421 D C 0.536 176.872 176.300 0.060 0.000 1.039 421 D CA -0.508 53.518 54.000 0.043 0.000 0.866 421 D CB -1.235 39.584 40.800 0.031 0.000 0.913 421 D HN 0.615 nan 8.370 nan 0.000 0.523 422 Y N 2.065 122.334 120.300 -0.052 0.000 2.954 422 Y HA -0.151 4.399 4.550 -0.000 0.000 0.351 422 Y C -0.098 175.745 175.900 -0.095 0.000 1.282 422 Y CA 0.467 58.517 58.100 -0.082 0.000 1.614 422 Y CB 0.226 38.627 38.460 -0.098 0.000 1.183 422 Y HN -0.099 nan 8.280 nan 0.000 0.566 423 E N 9.332 129.216 120.200 -0.527 0.000 2.121 423 E HA 0.136 4.486 4.350 -0.000 0.000 0.255 423 E C -1.658 174.394 176.600 -0.912 0.000 0.906 423 E CA -2.053 54.001 56.400 -0.577 0.000 0.745 423 E CB 1.029 30.587 29.700 -0.235 0.000 1.155 423 E HN 0.560 nan 8.360 nan 0.000 0.424 424 P HA -0.178 nan 4.420 nan 0.000 0.216 424 P C 0.140 176.886 177.300 -0.924 0.000 1.150 424 P CA 1.391 63.644 63.100 -1.411 0.000 0.843 424 P CB 0.087 30.811 31.700 -1.627 0.000 0.787 425 W N -1.369 119.831 121.300 -0.165 0.000 3.102 425 W HA 0.588 5.248 4.660 0.000 0.000 0.401 425 W C 1.931 178.418 176.519 -0.053 0.000 1.070 425 W CA -0.260 57.046 57.345 -0.064 0.000 1.921 425 W CB -0.439 29.071 29.460 0.085 0.000 1.118 425 W HN -0.103 nan 8.180 nan 0.000 0.647 426 A N 1.151 123.996 122.820 0.042 0.000 1.933 426 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 426 A C 2.192 179.796 177.584 0.034 0.000 1.175 426 A CA 2.069 54.127 52.037 0.034 0.000 0.628 426 A CB -0.763 18.221 19.000 -0.028 0.000 0.814 426 A HN 0.270 nan 8.150 nan 0.000 0.444 427 A N -1.414 121.415 122.820 0.015 0.000 2.121 427 A HA 0.045 4.365 4.320 -0.000 0.000 0.218 427 A C 2.072 179.640 177.584 -0.027 0.000 1.154 427 A CA 2.066 54.102 52.037 -0.001 0.000 0.679 427 A CB -0.565 18.432 19.000 -0.006 0.000 0.795 427 A HN 0.454 nan 8.150 nan 0.000 0.458 428 T N -2.788 111.732 114.554 -0.057 0.000 3.071 428 T HA 0.130 4.480 4.350 -0.000 0.000 0.239 428 T C 1.053 175.598 174.700 -0.258 0.000 0.997 428 T CA 0.694 62.639 62.100 -0.259 0.000 1.134 428 T CB -0.143 68.400 68.868 -0.542 0.000 0.928 428 T HN 0.519 nan 8.240 nan 0.000 0.453 429 Y N 1.449 121.785 120.300 0.060 0.000 2.555 429 Y HA 0.454 5.004 4.550 -0.000 0.000 0.259 429 Y C 1.451 177.370 175.900 0.031 0.000 1.179 429 Y CA -0.461 57.659 58.100 0.034 0.000 1.230 429 Y CB 0.407 38.891 38.460 0.038 0.000 1.146 429 Y HN 0.410 nan 8.280 nan 0.000 0.526 430 G N 0.812 109.696 108.800 0.141 0.000 2.880 430 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.617 430 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.617 430 G C -0.169 174.781 174.900 0.082 0.000 1.493 430 G CA -0.175 44.977 45.100 0.087 0.000 0.916 430 G HN 0.241 nan 8.290 nan 0.000 0.553 431 S N 0.000 115.730 115.700 0.049 0.000 2.498 431 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 431 S CA 0.000 58.221 58.200 0.034 0.000 1.107 431 S CB 0.000 63.212 63.200 0.021 0.000 0.593 431 S HN 0.000 nan 8.310 nan 0.000 0.517