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 2reh_1_D 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 EGGNIGLRRR 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 0.000 175.998 176.094 -0.160 0.000 1.182 2 V CA 0.000 62.218 62.300 -0.136 0.000 1.235 2 V CB 0.000 31.744 31.823 -0.132 0.000 1.184 3 D N 3.390 123.612 120.400 -0.296 0.000 2.947 3 D HA 0.646 5.287 4.640 0.002 0.000 0.224 3 D C -0.630 175.486 176.300 -0.307 0.000 1.230 3 D CA -0.386 53.510 54.000 -0.175 0.000 0.871 3 D CB 1.974 42.721 40.800 -0.089 0.000 1.671 3 D HN 0.460 nan 8.370 nan 0.000 0.507 4 F N 1.048 121.038 119.950 0.067 0.000 2.706 4 F HA 0.332 4.860 4.527 0.002 0.000 0.313 4 F C 1.025 176.900 175.800 0.124 0.000 1.096 4 F CA -0.465 57.611 58.000 0.126 0.000 1.219 4 F CB 0.650 39.729 39.000 0.130 0.000 1.051 4 F HN -0.019 nan 8.300 nan 0.000 0.568 5 K N 2.067 122.584 120.400 0.195 0.000 2.298 5 K HA 0.367 4.689 4.320 0.002 0.000 0.280 5 K C -0.216 176.422 176.600 0.064 0.000 1.032 5 K CA -0.178 56.188 56.287 0.132 0.000 0.958 5 K CB 1.057 33.611 32.500 0.089 0.000 0.978 5 K HN 0.079 nan 8.250 nan 0.000 0.472 6 L N 1.957 123.215 121.223 0.057 0.000 2.399 6 L HA 0.184 4.525 4.340 0.002 0.000 0.266 6 L C 0.785 177.640 176.870 -0.025 0.000 1.114 6 L CA -0.441 54.388 54.840 -0.018 0.000 0.804 6 L CB 1.463 43.520 42.059 -0.004 0.000 1.146 6 L HN 0.732 nan 8.230 nan 0.000 0.451 7 S N 1.511 117.171 115.700 -0.067 0.000 2.632 7 S HA 0.351 4.822 4.470 0.002 0.000 0.271 7 S C -1.714 172.881 174.600 -0.009 0.000 1.260 7 S CA -1.222 56.960 58.200 -0.029 0.000 1.010 7 S CB 1.320 64.504 63.200 -0.026 0.000 0.965 7 S HN 0.470 nan 8.310 nan 0.000 0.534 8 P HA -0.133 nan 4.420 nan 0.000 0.219 8 P C 1.566 178.891 177.300 0.042 0.000 1.146 8 P CA 1.649 64.766 63.100 0.028 0.000 0.808 8 P CB -0.293 31.425 31.700 0.030 0.000 0.779 9 S N -0.769 114.968 115.700 0.062 0.000 2.436 9 S HA -0.118 4.354 4.470 0.002 0.000 0.228 9 S C 2.108 176.788 174.600 0.133 0.000 1.014 9 S CA 0.517 58.788 58.200 0.119 0.000 0.950 9 S CB -1.007 62.291 63.200 0.162 0.000 0.784 9 S HN 0.146 nan 8.310 nan 0.000 0.504 10 Q N 0.684 120.454 119.800 -0.051 0.000 2.167 10 Q HA 0.148 4.489 4.340 0.002 0.000 0.202 10 Q C 2.101 178.058 176.000 -0.071 0.000 0.970 10 Q CA 1.325 56.958 55.803 -0.284 0.000 0.855 10 Q CB -0.400 28.058 28.738 -0.467 0.000 0.911 10 Q HN 0.545 nan 8.270 nan 0.000 0.438 11 L N 0.084 121.302 121.223 -0.008 0.000 2.109 11 L HA -0.157 4.185 4.340 0.002 0.000 0.207 11 L C 2.339 179.252 176.870 0.071 0.000 1.086 11 L CA 0.918 55.782 54.840 0.040 0.000 0.760 11 L CB -0.113 41.972 42.059 0.043 0.000 0.910 11 L HN 0.178 nan 8.230 nan 0.000 0.437 12 E N 0.554 120.802 120.200 0.080 0.000 2.152 12 E HA -0.145 4.206 4.350 0.002 0.000 0.192 12 E C 2.094 178.781 176.600 0.145 0.000 0.983 12 E CA 1.210 57.674 56.400 0.106 0.000 0.818 12 E CB -0.014 29.741 29.700 0.091 0.000 0.758 12 E HN 0.335 nan 8.360 nan 0.000 0.467 13 A N 1.068 123.973 122.820 0.142 0.000 1.883 13 A HA -0.217 4.104 4.320 0.002 0.000 0.217 13 A C 2.321 180.015 177.584 0.183 0.000 1.186 13 A CA 1.753 53.893 52.037 0.172 0.000 0.624 13 A CB -0.614 18.509 19.000 0.204 0.000 0.822 13 A HN 0.250 nan 8.150 nan 0.000 0.444 14 R N -0.804 119.780 120.500 0.140 0.000 2.080 14 R HA -0.159 4.182 4.340 0.002 0.000 0.236 14 R C 2.573 178.954 176.300 0.135 0.000 1.137 14 R CA 1.660 57.841 56.100 0.135 0.000 0.943 14 R CB -0.331 30.037 30.300 0.114 0.000 0.846 14 R HN 0.569 nan 8.270 nan 0.000 0.431 15 R N -0.415 120.162 120.500 0.129 0.000 2.082 15 R HA -0.240 4.101 4.340 0.002 0.000 0.234 15 R C 2.285 178.666 176.300 0.135 0.000 1.136 15 R CA 2.364 58.535 56.100 0.118 0.000 0.935 15 R CB -0.692 29.674 30.300 0.110 0.000 0.842 15 R HN 0.410 nan 8.270 nan 0.000 0.430 16 H N -0.049 119.083 119.070 0.104 0.000 2.321 16 H HA -0.144 4.413 4.556 0.002 0.000 0.295 16 H C 1.786 177.200 175.328 0.144 0.000 1.102 16 H CA 2.665 58.788 56.048 0.126 0.000 1.266 16 H CB -0.251 29.580 29.762 0.114 0.000 1.363 16 H HN 0.411 nan 8.280 nan 0.000 0.492 17 A N 0.447 123.355 122.820 0.148 0.000 1.902 17 A HA -0.221 4.100 4.320 0.002 0.000 0.217 17 A C 2.315 179.963 177.584 0.106 0.000 1.181 17 A CA 1.706 53.821 52.037 0.128 0.000 0.623 17 A CB -0.615 18.490 19.000 0.176 0.000 0.818 17 A HN 0.717 nan 8.150 nan 0.000 0.443 18 Q N -0.311 119.541 119.800 0.088 0.000 2.030 18 Q HA -0.177 4.164 4.340 0.002 0.000 0.204 18 Q C 2.456 178.469 176.000 0.021 0.000 0.986 18 Q CA 1.566 57.405 55.803 0.060 0.000 0.843 18 Q CB -0.551 28.223 28.738 0.060 0.000 0.904 18 Q HN 0.645 nan 8.270 nan 0.000 0.420 19 A N 1.149 123.974 122.820 0.008 0.000 1.903 19 A HA -0.255 4.066 4.320 0.002 0.000 0.219 19 A C 1.959 179.499 177.584 -0.072 0.000 1.191 19 A CA 1.804 53.828 52.037 -0.021 0.000 0.638 19 A CB -1.021 17.974 19.000 -0.007 0.000 0.823 19 A HN 0.470 nan 8.150 nan 0.000 0.451 20 F N 0.752 120.544 119.950 -0.264 0.000 2.102 20 F HA -0.049 4.479 4.527 0.002 0.000 0.298 20 F C 2.536 178.224 175.800 -0.187 0.000 1.105 20 F CA 1.396 59.179 58.000 -0.361 0.000 1.239 20 F CB -0.494 38.218 39.000 -0.481 0.000 0.991 20 F HN 0.254 nan 8.300 nan 0.000 0.474 21 A N 0.371 123.148 122.820 -0.071 0.000 1.877 21 A HA -0.219 4.102 4.320 0.002 0.000 0.216 21 A C 1.959 179.448 177.584 -0.158 0.000 1.186 21 A CA 2.076 54.052 52.037 -0.102 0.000 0.620 21 A CB -1.211 17.810 19.000 0.035 0.000 0.822 21 A HN 0.609 nan 8.150 nan 0.000 0.443 22 N N -0.598 118.037 118.700 -0.108 0.000 2.142 22 N HA -0.120 4.621 4.740 0.002 0.000 0.186 22 N C 1.833 177.275 175.510 -0.113 0.000 1.023 22 N CA 1.969 54.966 53.050 -0.088 0.000 0.852 22 N CB -0.203 38.256 38.487 -0.046 0.000 0.998 22 N HN 0.690 nan 8.380 nan 0.000 0.424 23 T N -2.346 112.118 114.554 -0.150 0.000 2.976 23 T HA 0.107 4.458 4.350 0.002 0.000 0.257 23 T C 1.877 176.473 174.700 -0.173 0.000 1.051 23 T CA 0.482 62.504 62.100 -0.130 0.000 1.141 23 T CB -0.308 68.501 68.868 -0.098 0.000 0.881 23 T HN -0.082 nan 8.240 nan 0.000 0.461 24 V N 0.777 120.476 119.914 -0.359 0.000 2.490 24 V HA 0.188 4.310 4.120 0.002 0.000 0.238 24 V C 2.485 178.470 176.094 -0.182 0.000 1.056 24 V CA 0.324 62.416 62.300 -0.347 0.000 1.075 24 V CB -0.595 30.712 31.823 -0.861 0.000 0.746 24 V HN 0.223 nan 8.190 nan 0.000 0.479 25 L N 1.450 122.467 121.223 -0.344 0.000 2.093 25 L HA -0.120 4.221 4.340 0.002 0.000 0.208 25 L C 2.881 179.621 176.870 -0.216 0.000 1.085 25 L CA 2.673 57.373 54.840 -0.232 0.000 0.755 25 L CB -1.623 40.339 42.059 -0.162 0.000 0.904 25 L HN 0.673 nan 8.230 nan 0.000 0.435 26 T N -3.315 111.141 114.554 -0.164 0.000 2.869 26 T HA -0.256 4.095 4.350 0.002 0.000 0.270 26 T C 1.675 176.286 174.700 -0.148 0.000 1.082 26 T CA 1.322 63.341 62.100 -0.135 0.000 1.123 26 T CB -0.342 68.467 68.868 -0.099 0.000 0.856 26 T HN 0.321 nan 8.240 nan 0.000 0.499 27 K N 0.618 120.941 120.400 -0.129 0.000 2.404 27 K HA 0.470 4.792 4.320 0.002 0.000 0.194 27 K C 2.475 178.925 176.600 -0.250 0.000 1.023 27 K CA 0.418 56.666 56.287 -0.064 0.000 1.094 27 K CB 0.025 32.617 32.500 0.154 0.000 0.841 27 K HN 0.437 nan 8.250 nan 0.000 0.523 28 A N 0.827 123.243 122.820 -0.672 0.000 1.929 28 A HA -0.101 4.220 4.320 0.002 0.000 0.216 28 A C 2.212 179.374 177.584 -0.704 0.000 1.176 28 A CA 1.405 52.821 52.037 -1.034 0.000 0.628 28 A CB -0.394 18.004 19.000 -1.003 0.000 0.816 28 A HN 0.182 nan 8.150 nan 0.000 0.444 29 S N -0.206 115.038 115.700 -0.760 0.000 2.359 29 S HA -0.121 4.350 4.470 0.002 0.000 0.224 29 S C 2.249 176.414 174.600 -0.725 0.000 1.035 29 S CA 1.557 59.073 58.200 -1.140 0.000 1.018 29 S CB -0.495 62.369 63.200 -0.559 0.000 0.876 29 S HN 0.848 nan 8.310 nan 0.000 0.448 30 A N 1.355 123.948 122.820 -0.379 0.000 1.971 30 A HA -0.193 4.129 4.320 0.002 0.000 0.222 30 A C 2.056 179.546 177.584 -0.158 0.000 1.182 30 A CA 1.976 53.888 52.037 -0.208 0.000 0.649 30 A CB -0.540 18.392 19.000 -0.113 0.000 0.818 30 A HN 0.557 nan 8.150 nan 0.000 0.458 31 E N -1.084 119.024 120.200 -0.154 0.000 2.075 31 E HA -0.069 4.282 4.350 0.002 0.000 0.190 31 E C 1.958 178.565 176.600 0.012 0.000 0.969 31 E CA 1.518 57.913 56.400 -0.007 0.000 0.815 31 E CB -0.718 29.085 29.700 0.172 0.000 0.776 31 E HN 0.976 nan 8.360 nan 0.000 0.457 32 Y N 0.064 120.366 120.300 0.004 0.000 2.457 32 Y HA 0.195 4.746 4.550 0.002 0.000 0.292 32 Y C 2.097 178.004 175.900 0.011 0.000 1.125 32 Y CA 0.714 58.825 58.100 0.018 0.000 1.254 32 Y CB -0.315 38.154 38.460 0.016 0.000 1.012 32 Y HN -0.206 nan 8.280 nan 0.000 0.555 33 S N 0.489 116.150 115.700 -0.066 0.000 2.447 33 S HA -0.149 4.322 4.470 0.002 0.000 0.233 33 S C 1.841 176.456 174.600 0.024 0.000 1.006 33 S CA 1.599 59.795 58.200 -0.006 0.000 0.957 33 S CB -0.625 62.493 63.200 -0.137 0.000 0.773 33 S HN 0.788 nan 8.310 nan 0.000 0.507 34 T N -0.867 113.697 114.554 0.017 0.000 3.129 34 T HA 0.154 4.505 4.350 0.002 0.000 0.251 34 T C 0.476 175.202 174.700 0.042 0.000 1.117 34 T CA -0.022 62.090 62.100 0.020 0.000 1.034 34 T CB 0.035 68.908 68.868 0.008 0.000 0.968 34 T HN 0.039 nan 8.240 nan 0.000 0.526 35 Q N 1.158 121.002 119.800 0.073 0.000 2.243 35 Q HA 0.422 4.763 4.340 0.002 0.000 0.252 35 Q C 0.186 176.229 176.000 0.073 0.000 0.909 35 Q CA -0.132 55.718 55.803 0.079 0.000 0.922 35 Q CB 1.937 30.741 28.738 0.111 0.000 1.215 35 Q HN 0.341 nan 8.270 nan 0.000 0.427 36 K N 1.306 121.741 120.400 0.058 0.000 2.397 36 K HA 0.044 4.365 4.320 0.002 0.000 0.202 36 K C -0.516 176.114 176.600 0.049 0.000 1.022 36 K CA 0.202 56.518 56.287 0.048 0.000 1.141 36 K CB 0.580 33.101 32.500 0.035 0.000 0.857 36 K HN 0.619 nan 8.250 nan 0.000 0.514 37 D N -2.272 118.164 120.400 0.061 0.000 2.622 37 D HA -0.054 4.587 4.640 0.002 0.000 0.255 37 D C 0.464 176.812 176.300 0.079 0.000 1.246 37 D CA -0.605 53.431 54.000 0.061 0.000 0.795 37 D CB 0.921 41.754 40.800 0.055 0.000 1.369 37 D HN -0.226 nan 8.370 nan 0.000 0.425 38 Q N -0.259 119.586 119.800 0.076 0.000 2.030 38 Q HA -0.120 4.221 4.340 0.002 0.000 0.204 38 Q C 1.934 178.014 176.000 0.134 0.000 0.986 38 Q CA 1.931 57.785 55.803 0.085 0.000 0.843 38 Q CB -0.377 28.398 28.738 0.061 0.000 0.904 38 Q HN 0.494 nan 8.270 nan 0.000 0.420 39 L N -0.094 121.210 121.223 0.135 0.000 1.989 39 L HA -0.202 4.139 4.340 0.002 0.000 0.211 39 L C 2.207 179.186 176.870 0.182 0.000 1.071 39 L CA 2.324 57.267 54.840 0.172 0.000 0.749 39 L CB -1.042 41.048 42.059 0.052 0.000 0.890 39 L HN 0.197 nan 8.230 nan 0.000 0.431 40 S N -0.500 115.268 115.700 0.113 0.000 2.380 40 S HA -0.258 4.213 4.470 0.002 0.000 0.229 40 S C 1.996 176.682 174.600 0.143 0.000 1.043 40 S CA 1.738 60.000 58.200 0.103 0.000 1.038 40 S CB -0.399 62.847 63.200 0.077 0.000 0.872 40 S HN 0.457 nan 8.310 nan 0.000 0.456 41 R N -0.451 120.148 120.500 0.165 0.000 2.075 41 R HA -0.030 4.312 4.340 0.002 0.000 0.232 41 R C 2.117 178.562 176.300 0.241 0.000 1.126 41 R CA 1.368 57.580 56.100 0.188 0.000 0.963 41 R CB -0.470 29.909 30.300 0.131 0.000 0.858 41 R HN 0.428 nan 8.270 nan 0.000 0.435 42 F N 2.315 122.326 119.950 0.101 0.000 2.102 42 F HA -0.220 4.308 4.527 0.002 0.000 0.298 42 F C 2.176 178.155 175.800 0.299 0.000 1.105 42 F CA 1.633 59.730 58.000 0.161 0.000 1.239 42 F CB -0.328 38.736 39.000 0.107 0.000 0.991 42 F HN -0.048 nan 8.300 nan 0.000 0.474 43 Q N 0.101 119.982 119.800 0.135 0.000 2.096 43 Q HA -0.201 4.141 4.340 0.002 0.000 0.204 43 Q C 2.420 178.418 176.000 -0.004 0.000 0.982 43 Q CA 1.710 57.524 55.803 0.019 0.000 0.850 43 Q CB -0.624 28.144 28.738 0.050 0.000 0.901 43 Q HN 0.537 nan 8.270 nan 0.000 0.422 44 A N 0.042 122.918 122.820 0.094 0.000 2.084 44 A HA -0.202 4.120 4.320 0.002 0.000 0.221 44 A C 2.091 179.822 177.584 0.243 0.000 1.161 44 A CA 1.830 53.957 52.037 0.149 0.000 0.653 44 A CB -0.618 18.501 19.000 0.199 0.000 0.802 44 A HN 0.295 nan 8.150 nan 0.000 0.457 45 T N -1.546 113.149 114.554 0.235 0.000 3.088 45 T HA 0.012 4.363 4.350 0.002 0.000 0.259 45 T C 1.867 176.736 174.700 0.281 0.000 1.122 45 T CA 0.734 63.062 62.100 0.380 0.000 1.095 45 T CB -0.216 68.853 68.868 0.335 0.000 0.930 45 T HN 0.612 nan 8.240 nan 0.000 0.508 46 R N 1.382 121.784 120.500 -0.164 0.000 2.103 46 R HA -0.104 4.237 4.340 0.002 0.000 0.242 46 R C -1.000 175.076 176.300 -0.374 0.000 1.142 46 R CA 1.644 57.257 56.100 -0.812 0.000 0.960 46 R CB -0.874 28.643 30.300 -1.305 0.000 0.858 46 R HN 0.289 nan 8.270 nan 0.000 0.439 47 P HA -0.117 nan 4.420 nan 0.000 0.221 47 P C 0.389 177.459 177.300 -0.382 0.000 1.145 47 P CA 1.293 64.180 63.100 -0.354 0.000 0.795 47 P CB -0.020 31.377 31.700 -0.505 0.000 0.775 48 F N -3.516 116.491 119.950 0.095 0.000 2.387 48 F HA 0.014 4.542 4.527 0.002 0.000 0.294 48 F C 2.361 178.351 175.800 0.317 0.000 1.093 48 F CA 0.559 58.667 58.000 0.180 0.000 1.420 48 F CB -1.105 37.991 39.000 0.159 0.000 1.086 48 F HN -0.137 nan 8.300 nan 0.000 0.531 49 Y N 1.210 121.713 120.300 0.338 0.000 2.163 49 Y HA -0.196 4.356 4.550 0.003 0.000 0.288 49 Y C 2.758 178.796 175.900 0.229 0.000 1.136 49 Y CA 1.506 59.813 58.100 0.346 0.000 1.147 49 Y CB -0.274 38.497 38.460 0.518 0.000 0.987 49 Y HN -0.116 nan 8.280 nan 0.000 0.509 50 R N 0.976 121.627 120.500 0.252 0.000 2.133 50 R HA -0.231 4.110 4.340 0.002 0.000 0.245 50 R C 1.989 178.346 176.300 0.096 0.000 1.137 50 R CA 2.345 58.503 56.100 0.096 0.000 0.947 50 R CB -0.643 29.641 30.300 -0.026 0.000 0.865 50 R HN 0.288 nan 8.270 nan 0.000 0.437 51 E N -0.152 120.136 120.200 0.147 0.000 2.153 51 E HA -0.131 4.220 4.350 0.002 0.000 0.194 51 E C 1.867 178.729 176.600 0.437 0.000 0.988 51 E CA 1.402 57.984 56.400 0.304 0.000 0.811 51 E CB -0.390 29.498 29.700 0.312 0.000 0.746 51 E HN 0.528 nan 8.360 nan 0.000 0.466 52 A N 0.694 123.669 122.820 0.258 0.000 1.930 52 A HA -0.104 4.217 4.320 0.002 0.000 0.217 52 A C 2.587 180.089 177.584 -0.135 0.000 1.175 52 A CA 1.183 53.130 52.037 -0.150 0.000 0.627 52 A CB -0.479 18.381 19.000 -0.234 0.000 0.815 52 A HN 0.133 nan 8.150 nan 0.000 0.443 53 V N -0.144 119.704 119.914 -0.110 0.000 2.261 53 V HA -0.250 3.871 4.120 0.002 0.000 0.246 53 V C 2.581 178.679 176.094 0.007 0.000 1.047 53 V CA 2.217 64.477 62.300 -0.066 0.000 1.015 53 V CB -0.797 31.004 31.823 -0.037 0.000 0.642 53 V HN 0.578 nan 8.190 nan 0.000 0.446 54 R N -0.740 119.788 120.500 0.048 0.000 2.117 54 R HA -0.208 4.133 4.340 0.002 0.000 0.243 54 R C 2.087 178.395 176.300 0.014 0.000 1.143 54 R CA 1.838 57.959 56.100 0.034 0.000 0.968 54 R CB -0.262 30.065 30.300 0.045 0.000 0.863 54 R HN 0.630 nan 8.270 nan 0.000 0.444 55 H N -1.609 117.493 119.070 0.054 0.000 2.556 55 H HA 0.148 4.705 4.556 0.002 0.000 0.268 55 H C 0.972 176.322 175.328 0.035 0.000 0.996 55 H CA 0.817 56.932 56.048 0.112 0.000 1.157 55 H CB 0.514 30.353 29.762 0.129 0.000 1.355 55 H HN 0.508 nan 8.280 nan 0.000 0.597 56 G N 0.292 109.121 108.800 0.048 0.000 2.147 56 G HA2 -0.298 3.663 3.960 0.002 0.000 0.244 56 G HA3 -0.298 3.663 3.960 0.002 0.000 0.244 56 G C 0.932 175.809 174.900 -0.040 0.000 1.005 56 G CA 0.547 45.637 45.100 -0.016 0.000 0.713 56 G HN 0.437 nan 8.290 nan 0.000 0.515 57 L N -0.267 120.917 121.223 -0.064 0.000 2.270 57 L HA 0.143 4.484 4.340 0.002 0.000 0.210 57 L C 2.783 179.621 176.870 -0.054 0.000 1.104 57 L CA 0.380 55.167 54.840 -0.089 0.000 0.804 57 L CB -0.346 41.591 42.059 -0.203 0.000 0.937 57 L HN 0.262 nan 8.230 nan 0.000 0.450 58 I N 0.289 120.827 120.570 -0.054 0.000 2.233 58 I HA -0.255 3.916 4.170 0.002 0.000 0.243 58 I C 2.510 178.669 176.117 0.071 0.000 1.093 58 I CA 1.412 62.730 61.300 0.030 0.000 1.380 58 I CB -0.838 37.194 38.000 0.054 0.000 1.067 58 I HN 0.297 nan 8.210 nan 0.000 0.413 59 K N 1.210 121.638 120.400 0.046 0.000 2.103 59 K HA -0.139 4.182 4.320 0.002 0.000 0.207 59 K C 1.939 178.544 176.600 0.009 0.000 1.048 59 K CA 1.476 57.786 56.287 0.039 0.000 0.930 59 K CB -0.005 32.504 32.500 0.015 0.000 0.716 59 K HN 0.272 nan 8.250 nan 0.000 0.444 60 A N 0.383 123.195 122.820 -0.013 0.000 2.239 60 A HA -0.075 4.247 4.320 0.002 0.000 0.209 60 A C 1.496 179.073 177.584 -0.013 0.000 1.171 60 A CA 0.753 52.773 52.037 -0.029 0.000 0.768 60 A CB -0.088 18.886 19.000 -0.042 0.000 0.790 60 A HN 0.281 nan 8.150 nan 0.000 0.478 61 Q N -0.623 119.180 119.800 0.005 0.000 2.424 61 Q HA 0.136 4.478 4.340 0.002 0.000 0.204 61 Q C 0.032 176.024 176.000 -0.013 0.000 0.933 61 Q CA 0.485 56.290 55.803 0.003 0.000 0.929 61 Q CB -0.030 28.717 28.738 0.016 0.000 1.037 61 Q HN 0.400 nan 8.270 nan 0.000 0.511 62 V N 2.203 122.114 119.914 -0.006 0.000 2.459 62 V HA 0.337 4.458 4.120 0.002 0.000 0.295 62 V C -2.327 173.756 176.094 -0.018 0.000 1.029 62 V CA -2.331 59.963 62.300 -0.009 0.000 0.874 62 V CB 1.616 33.451 31.823 0.020 0.000 0.985 62 V HN -0.047 nan 8.190 nan 0.000 0.438 63 P HA 0.211 nan 4.420 nan 0.000 0.268 63 P C 1.057 178.341 177.300 -0.027 0.000 1.208 63 P CA 0.055 63.137 63.100 -0.030 0.000 0.777 63 P CB 0.694 32.378 31.700 -0.027 0.000 0.875 64 I N 4.127 124.674 120.570 -0.039 0.000 2.145 64 I HA -0.222 3.949 4.170 0.002 0.000 0.244 64 I C -0.501 175.603 176.117 -0.022 0.000 1.075 64 I CA 2.054 63.333 61.300 -0.035 0.000 1.332 64 I CB -1.610 36.362 38.000 -0.046 0.000 1.033 64 I HN 0.507 nan 8.210 nan 0.000 0.410 65 P HA -0.100 nan 4.420 nan 0.000 0.236 65 P C 1.004 178.301 177.300 -0.006 0.000 1.172 65 P CA 1.129 64.222 63.100 -0.013 0.000 0.759 65 P CB 0.114 31.806 31.700 -0.013 0.000 0.843 66 L N -1.928 119.293 121.223 -0.004 0.000 2.906 66 L HA 0.443 4.785 4.340 0.002 0.000 0.255 66 L C 1.468 178.347 176.870 0.014 0.000 1.166 66 L CA 0.510 55.354 54.840 0.007 0.000 0.977 66 L CB -0.597 41.466 42.059 0.006 0.000 1.313 66 L HN 0.144 nan 8.230 nan 0.000 0.549 67 G N -1.188 107.616 108.800 0.006 0.000 2.141 67 G HA2 -0.172 3.789 3.960 0.002 0.000 0.231 67 G HA3 -0.172 3.789 3.960 0.002 0.000 0.231 67 G C 0.614 175.520 174.900 0.011 0.000 0.984 67 G CA -0.005 45.101 45.100 0.009 0.000 0.660 67 G HN 0.638 nan 8.290 nan 0.000 0.525 68 G N -1.275 107.527 108.800 0.003 0.000 2.671 68 G HA2 0.728 4.689 3.960 0.002 0.000 0.275 68 G HA3 0.728 4.689 3.960 0.002 0.000 0.275 68 G C 0.808 175.695 174.900 -0.023 0.000 1.368 68 G CA 0.878 45.978 45.100 0.001 0.000 1.044 68 G HN 1.181 nan 8.290 nan 0.000 0.543 69 T N -2.719 111.814 114.554 -0.035 0.000 3.209 69 T HA 0.313 4.665 4.350 0.002 0.000 0.295 69 T C 0.734 175.380 174.700 -0.090 0.000 0.977 69 T CA -0.231 61.831 62.100 -0.062 0.000 0.922 69 T CB -0.182 68.646 68.868 -0.066 0.000 1.152 69 T HN 0.357 nan 8.240 nan 0.000 0.527 70 M N 2.523 122.077 119.600 -0.077 0.000 2.307 70 M HA 0.209 4.690 4.480 0.002 0.000 0.346 70 M C 0.810 177.018 176.300 -0.152 0.000 1.552 70 M CA 0.413 55.654 55.300 -0.097 0.000 1.116 70 M CB 0.499 33.063 32.600 -0.059 0.000 1.889 70 M HN 0.198 nan 8.290 nan 0.000 0.460 71 E N 2.152 122.184 120.200 -0.281 0.000 2.190 71 E HA 0.033 4.384 4.350 0.002 0.000 0.191 71 E C 0.013 176.416 176.600 -0.328 0.000 0.978 71 E CA 0.510 56.654 56.400 -0.426 0.000 0.839 71 E CB 0.349 29.532 29.700 -0.862 0.000 0.787 71 E HN 0.839 nan 8.360 nan 0.000 0.473 72 S N -1.263 114.320 115.700 -0.195 0.000 2.645 72 S HA 0.123 4.594 4.470 0.002 0.000 0.268 72 S C -0.031 174.605 174.600 0.059 0.000 1.110 72 S CA -0.791 57.422 58.200 0.022 0.000 0.823 72 S CB 0.546 63.827 63.200 0.134 0.000 1.091 72 S HN -0.054 nan 8.310 nan 0.000 0.466 73 L N 1.429 122.668 121.223 0.027 0.000 2.156 73 L HA 0.143 4.484 4.340 0.002 0.000 0.208 73 L C 2.586 179.449 176.870 -0.012 0.000 1.095 73 L CA 1.363 56.212 54.840 0.014 0.000 0.770 73 L CB -1.167 40.897 42.059 0.009 0.000 0.914 73 L HN 0.743 nan 8.230 nan 0.000 0.439 74 V N -1.146 118.714 119.914 -0.090 0.000 2.358 74 V HA -0.286 3.835 4.120 0.002 0.000 0.246 74 V C 2.430 178.376 176.094 -0.247 0.000 1.047 74 V CA 1.430 63.536 62.300 -0.322 0.000 1.035 74 V CB -0.684 30.793 31.823 -0.576 0.000 0.658 74 V HN 0.447 nan 8.190 nan 0.000 0.452 75 H N 0.167 119.139 119.070 -0.164 0.000 2.290 75 H HA -0.211 4.346 4.556 0.002 0.000 0.298 75 H C 2.299 177.613 175.328 -0.023 0.000 1.087 75 H CA 2.070 58.070 56.048 -0.080 0.000 1.291 75 H CB -0.193 29.534 29.762 -0.058 0.000 1.369 75 H HN 0.470 nan 8.280 nan 0.000 0.492 76 E N 0.507 120.782 120.200 0.125 0.000 2.070 76 E HA -0.178 4.173 4.350 0.002 0.000 0.197 76 E C 2.300 178.961 176.600 0.100 0.000 1.004 76 E CA 1.776 58.231 56.400 0.091 0.000 0.805 76 E CB -0.257 29.478 29.700 0.058 0.000 0.744 76 E HN 0.290 nan 8.360 nan 0.000 0.451 77 S N -0.247 115.508 115.700 0.091 0.000 2.359 77 S HA -0.155 4.317 4.470 0.002 0.000 0.224 77 S C 1.976 176.703 174.600 0.210 0.000 1.035 77 S CA 1.406 59.698 58.200 0.154 0.000 1.018 77 S CB -0.391 62.937 63.200 0.213 0.000 0.876 77 S HN 0.303 nan 8.310 nan 0.000 0.448 78 I N 1.164 121.848 120.570 0.190 0.000 2.179 78 I HA -0.205 3.967 4.170 0.002 0.000 0.242 78 I C 2.026 178.252 176.117 0.182 0.000 1.088 78 I CA 1.145 62.572 61.300 0.213 0.000 1.357 78 I CB -0.450 37.624 38.000 0.122 0.000 1.051 78 I HN 0.238 nan 8.210 nan 0.000 0.409 79 I N 0.524 121.190 120.570 0.161 0.000 2.113 79 I HA -0.357 3.814 4.170 0.002 0.000 0.242 79 I C 2.395 178.634 176.117 0.204 0.000 1.064 79 I CA 1.784 63.187 61.300 0.172 0.000 1.320 79 I CB -0.475 37.618 38.000 0.154 0.000 1.028 79 I HN 0.195 nan 8.210 nan 0.000 0.406 80 L N -0.012 121.337 121.223 0.210 0.000 2.141 80 L HA -0.186 4.156 4.340 0.002 0.000 0.209 80 L C 2.587 179.652 176.870 0.326 0.000 1.094 80 L CA 1.237 56.254 54.840 0.294 0.000 0.763 80 L CB -0.754 41.410 42.059 0.175 0.000 0.908 80 L HN 0.344 nan 8.230 nan 0.000 0.437 81 E N 0.483 120.812 120.200 0.214 0.000 2.118 81 E HA -0.242 4.109 4.350 0.002 0.000 0.195 81 E C 1.883 178.616 176.600 0.222 0.000 0.992 81 E CA 1.289 57.803 56.400 0.191 0.000 0.804 81 E CB 0.205 29.999 29.700 0.156 0.000 0.741 81 E HN 0.436 nan 8.360 nan 0.000 0.458 82 E N 0.066 120.392 120.200 0.211 0.000 2.170 82 E HA -0.096 4.255 4.350 0.002 0.000 0.191 82 E C 2.100 178.804 176.600 0.172 0.000 0.981 82 E CA 0.249 56.753 56.400 0.173 0.000 0.830 82 E CB -0.044 29.747 29.700 0.152 0.000 0.775 82 E HN 0.253 nan 8.360 nan 0.000 0.470 83 L N -0.124 121.230 121.223 0.217 0.000 2.027 83 L HA -0.077 4.264 4.340 0.002 0.000 0.206 83 L C 2.142 179.033 176.870 0.035 0.000 1.074 83 L CA 1.472 56.398 54.840 0.143 0.000 0.745 83 L CB -0.928 41.229 42.059 0.163 0.000 0.898 83 L HN 0.045 nan 8.230 nan 0.000 0.433 84 F N -0.616 119.403 119.950 0.116 0.000 2.325 84 F HA -0.032 4.496 4.527 0.002 0.000 0.299 84 F C 2.367 178.220 175.800 0.089 0.000 1.090 84 F CA 0.822 58.890 58.000 0.114 0.000 1.392 84 F CB -0.798 38.267 39.000 0.108 0.000 1.053 84 F HN 0.048 nan 8.300 nan 0.000 0.521 85 A N -0.625 122.324 122.820 0.216 0.000 2.178 85 A HA -0.032 4.290 4.320 0.002 0.000 0.218 85 A C 2.027 179.649 177.584 0.063 0.000 1.157 85 A CA 1.814 53.928 52.037 0.129 0.000 0.689 85 A CB -0.682 18.389 19.000 0.119 0.000 0.787 85 A HN 0.227 nan 8.150 nan 0.000 0.465 86 V N -1.768 118.169 119.914 0.039 0.000 2.996 86 V HA 0.232 4.353 4.120 0.002 0.000 0.235 86 V C 0.219 176.291 176.094 -0.035 0.000 1.205 86 V CA 0.974 63.270 62.300 -0.007 0.000 1.225 86 V CB 0.467 32.282 31.823 -0.014 0.000 0.995 86 V HN 0.532 nan 8.190 nan 0.000 0.484 87 E N -0.500 119.659 120.200 -0.068 0.000 2.531 87 E HA 0.288 4.639 4.350 0.002 0.000 0.323 87 E C -2.665 173.795 176.600 -0.234 0.000 0.908 87 E CA -0.980 55.360 56.400 -0.101 0.000 0.792 87 E CB 2.007 31.664 29.700 -0.072 0.000 1.360 87 E HN 0.035 nan 8.360 nan 0.000 0.394 88 P HA 0.094 nan 4.420 nan 0.000 0.225 88 P C -0.157 177.061 177.300 -0.138 0.000 1.156 88 P CA 0.644 63.518 63.100 -0.377 0.000 0.787 88 P CB 0.256 31.989 31.700 0.056 0.000 0.802 89 A N -0.284 122.488 122.820 -0.079 0.000 2.565 89 A HA 0.157 4.478 4.320 0.002 0.000 0.237 89 A C 1.342 178.973 177.584 0.078 0.000 1.053 89 A CA 1.359 53.380 52.037 -0.027 0.000 0.755 89 A CB -1.093 17.832 19.000 -0.125 0.000 0.980 89 A HN 0.251 nan 8.150 nan 0.000 0.506 90 T N 1.679 116.366 114.554 0.221 0.000 12.655 90 T HA -0.306 4.045 4.350 0.002 0.000 0.417 90 T C 1.894 176.782 174.700 0.315 0.000 1.457 90 T CA 2.307 64.628 62.100 0.368 0.000 2.398 90 T CB -1.819 67.309 68.868 0.433 0.000 2.819 90 T HN 0.945 nan 8.240 nan 0.000 0.750 91 S N 0.673 116.453 115.700 0.132 0.000 2.374 91 S HA -0.107 4.365 4.470 0.002 0.000 0.227 91 S C 1.789 176.535 174.600 0.244 0.000 1.037 91 S CA 1.795 60.022 58.200 0.045 0.000 1.024 91 S CB -0.375 62.527 63.200 -0.498 0.000 0.861 91 S HN 0.582 nan 8.310 nan 0.000 0.456 92 I N 1.682 122.403 120.570 0.252 0.000 2.394 92 I HA -0.150 4.021 4.170 0.002 0.000 0.251 92 I C 1.960 178.263 176.117 0.310 0.000 1.136 92 I CA 1.379 62.919 61.300 0.398 0.000 1.425 92 I CB -0.488 37.699 38.000 0.311 0.000 1.079 92 I HN 0.189 nan 8.210 nan 0.000 0.425 93 T N 0.499 115.244 114.554 0.319 0.000 2.951 93 T HA 0.013 4.364 4.350 0.002 0.000 0.268 93 T C 1.915 176.869 174.700 0.423 0.000 1.073 93 T CA 1.580 63.874 62.100 0.324 0.000 1.134 93 T CB -0.249 68.840 68.868 0.370 0.000 0.884 93 T HN 0.312 nan 8.240 nan 0.000 0.479 94 I N 1.452 122.278 120.570 0.427 0.000 2.333 94 I HA -0.087 4.085 4.170 0.002 0.000 0.246 94 I C 2.662 178.919 176.117 0.233 0.000 1.106 94 I CA 0.761 62.264 61.300 0.337 0.000 1.411 94 I CB -0.371 37.754 38.000 0.209 0.000 1.082 94 I HN 0.149 nan 8.210 nan 0.000 0.420 95 V N -0.147 119.911 119.914 0.240 0.000 2.667 95 V HA -0.045 4.076 4.120 0.002 0.000 0.252 95 V C 2.433 178.596 176.094 0.116 0.000 1.065 95 V CA 1.561 63.962 62.300 0.168 0.000 1.083 95 V CB -0.590 31.345 31.823 0.188 0.000 0.692 95 V HN 0.284 nan 8.190 nan 0.000 0.468 96 A N 0.221 123.128 122.820 0.145 0.000 1.969 96 A HA -0.092 4.229 4.320 0.002 0.000 0.218 96 A C 2.310 179.913 177.584 0.032 0.000 1.169 96 A CA 2.290 54.373 52.037 0.077 0.000 0.635 96 A CB -1.081 17.966 19.000 0.078 0.000 0.810 96 A HN 0.554 nan 8.150 nan 0.000 0.445 97 T N -0.065 114.540 114.554 0.085 0.000 2.812 97 T HA 0.076 4.427 4.350 0.002 0.000 0.264 97 T C 2.270 176.933 174.700 -0.062 0.000 1.042 97 T CA 1.273 63.403 62.100 0.050 0.000 1.140 97 T CB -0.390 68.625 68.868 0.245 0.000 0.870 97 T HN 0.575 nan 8.240 nan 0.000 0.445 98 A N 1.387 124.197 122.820 -0.016 0.000 1.927 98 A HA -0.095 4.226 4.320 0.002 0.000 0.220 98 A C 2.275 179.789 177.584 -0.116 0.000 1.185 98 A CA 1.379 53.382 52.037 -0.058 0.000 0.639 98 A CB -0.875 18.119 19.000 -0.011 0.000 0.820 98 A HN 0.486 nan 8.150 nan 0.000 0.451 99 L N -1.017 120.132 121.223 -0.123 0.000 2.044 99 L HA -0.050 4.291 4.340 0.002 0.000 0.205 99 L C 2.583 179.317 176.870 -0.227 0.000 1.075 99 L CA 1.556 56.273 54.840 -0.204 0.000 0.747 99 L CB -0.891 41.034 42.059 -0.224 0.000 0.903 99 L HN 0.467 nan 8.230 nan 0.000 0.435 100 G N -0.177 108.514 108.800 -0.182 0.000 2.479 100 G HA2 -0.224 3.737 3.960 0.002 0.000 0.220 100 G HA3 -0.224 3.737 3.960 0.002 0.000 0.220 100 G C 1.531 176.295 174.900 -0.226 0.000 1.115 100 G CA 0.480 45.471 45.100 -0.181 0.000 0.757 100 G HN 0.361 nan 8.290 nan 0.000 0.560 101 L N -0.755 120.314 121.223 -0.257 0.000 2.375 101 L HA 0.209 4.550 4.340 0.002 0.000 0.215 101 L C 2.850 179.602 176.870 -0.196 0.000 1.108 101 L CA 0.097 54.771 54.840 -0.277 0.000 0.830 101 L CB -0.212 41.648 42.059 -0.332 0.000 0.959 101 L HN 0.213 nan 8.230 nan 0.000 0.457 102 M N 0.213 119.700 119.600 -0.189 0.000 2.080 102 M HA -0.163 4.318 4.480 0.002 0.000 0.260 102 M C -0.400 175.807 176.300 -0.156 0.000 1.068 102 M CA 2.365 57.566 55.300 -0.165 0.000 1.109 102 M CB -0.923 31.567 32.600 -0.182 0.000 1.342 102 M HN 0.030 nan 8.290 nan 0.000 0.405 103 P HA -0.160 nan 4.420 nan 0.000 0.216 103 P C 1.442 178.664 177.300 -0.130 0.000 1.150 103 P CA 1.320 64.330 63.100 -0.150 0.000 0.843 103 P CB -0.070 31.535 31.700 -0.158 0.000 0.787 104 V N -0.841 118.994 119.914 -0.132 0.000 2.379 104 V HA -0.185 3.936 4.120 0.002 0.000 0.245 104 V C 2.290 178.347 176.094 -0.061 0.000 1.044 104 V CA 1.464 63.708 62.300 -0.094 0.000 1.036 104 V CB -0.987 30.785 31.823 -0.085 0.000 0.664 104 V HN 0.050 nan 8.190 nan 0.000 0.453 105 I N -0.303 120.224 120.570 -0.073 0.000 2.286 105 I HA -0.226 3.945 4.170 0.002 0.000 0.248 105 I C 2.092 178.173 176.117 -0.060 0.000 1.115 105 I CA 1.583 62.849 61.300 -0.057 0.000 1.392 105 I CB -0.201 37.759 38.000 -0.065 0.000 1.065 105 I HN 0.249 nan 8.210 nan 0.000 0.418 106 L N 0.482 121.657 121.223 -0.080 0.000 2.418 106 L HA 0.006 4.347 4.340 0.002 0.000 0.218 106 L C 1.568 178.390 176.870 -0.081 0.000 1.125 106 L CA -0.369 54.419 54.840 -0.086 0.000 0.835 106 L CB -0.473 41.520 42.059 -0.111 0.000 0.953 106 L HN 0.469 nan 8.230 nan 0.000 0.454 107 C N -0.589 118.668 119.300 -0.072 0.000 2.705 107 C HA 0.136 4.598 4.460 0.002 0.000 0.382 107 C C 1.075 176.038 174.990 -0.044 0.000 1.322 107 C CA -0.749 58.231 59.018 -0.063 0.000 2.290 107 C CB 0.182 27.885 27.740 -0.061 0.000 2.650 107 C HN 0.487 nan 8.230 nan 0.000 0.695 108 D N 0.464 120.841 120.400 -0.039 0.000 2.460 108 D HA 0.190 4.832 4.640 0.002 0.000 0.229 108 D C 0.244 176.537 176.300 -0.012 0.000 1.170 108 D CA 0.289 54.273 54.000 -0.027 0.000 0.827 108 D CB -0.250 40.532 40.800 -0.030 0.000 0.973 108 D HN 0.544 nan 8.370 nan 0.000 0.496 109 S N 0.645 116.342 115.700 -0.005 0.000 2.532 109 S HA 0.343 4.814 4.470 0.002 0.000 0.256 109 S C -1.939 172.675 174.600 0.023 0.000 1.298 109 S CA -1.500 56.706 58.200 0.009 0.000 1.166 109 S CB 1.066 64.273 63.200 0.012 0.000 1.022 109 S HN -0.226 nan 8.310 nan 0.000 0.480 110 P HA -0.114 nan 4.420 nan 0.000 0.218 110 P C 1.511 178.830 177.300 0.032 0.000 1.148 110 P CA 1.065 64.179 63.100 0.022 0.000 0.822 110 P CB 0.086 31.795 31.700 0.014 0.000 0.784 111 S N -1.676 114.046 115.700 0.036 0.000 2.470 111 S HA -0.026 4.446 4.470 0.002 0.000 0.225 111 S C 1.806 176.441 174.600 0.059 0.000 1.006 111 S CA 0.333 58.554 58.200 0.036 0.000 0.934 111 S CB -1.286 61.932 63.200 0.030 0.000 0.778 111 S HN 0.009 nan 8.310 nan 0.000 0.517 112 L N 1.519 122.800 121.223 0.096 0.000 2.095 112 L HA 0.073 4.414 4.340 0.002 0.000 0.204 112 L C 2.645 179.647 176.870 0.220 0.000 1.080 112 L CA 1.541 56.499 54.840 0.197 0.000 0.759 112 L CB -0.644 41.520 42.059 0.176 0.000 0.914 112 L HN 0.281 nan 8.230 nan 0.000 0.439 113 Q N -0.512 119.363 119.800 0.125 0.000 1.985 113 Q HA -0.295 4.047 4.340 0.002 0.000 0.207 113 Q C 2.134 178.197 176.000 0.104 0.000 0.996 113 Q CA 1.977 57.843 55.803 0.106 0.000 0.851 113 Q CB -0.578 28.194 28.738 0.055 0.000 0.921 113 Q HN 0.468 nan 8.270 nan 0.000 0.418 114 E N 1.411 121.649 120.200 0.063 0.000 2.114 114 E HA -0.284 4.068 4.350 0.002 0.000 0.199 114 E C 1.871 178.484 176.600 0.022 0.000 1.008 114 E CA 1.772 58.195 56.400 0.038 0.000 0.810 114 E CB -0.057 29.654 29.700 0.019 0.000 0.739 114 E HN 0.280 nan 8.360 nan 0.000 0.456 115 K N -1.118 119.276 120.400 -0.009 0.000 2.007 115 K HA -0.098 4.223 4.320 0.002 0.000 0.206 115 K C 2.192 178.699 176.600 -0.155 0.000 1.047 115 K CA 1.325 57.523 56.287 -0.149 0.000 0.937 115 K CB -0.260 32.054 32.500 -0.310 0.000 0.718 115 K HN 0.044 nan 8.250 nan 0.000 0.438 116 F N 0.933 120.930 119.950 0.078 0.000 2.473 116 F HA 0.125 4.653 4.527 0.002 0.000 0.294 116 F C 1.726 177.651 175.800 0.208 0.000 1.103 116 F CA 0.482 58.555 58.000 0.121 0.000 1.442 116 F CB 0.135 39.185 39.000 0.083 0.000 1.097 116 F HN -0.052 nan 8.300 nan 0.000 0.547 117 L N -0.410 121.001 121.223 0.314 0.000 2.492 117 L HA -0.076 4.265 4.340 0.002 0.000 0.223 117 L C 2.375 179.415 176.870 0.283 0.000 1.132 117 L CA 0.513 55.544 54.840 0.318 0.000 0.850 117 L CB -0.487 41.679 42.059 0.179 0.000 0.966 117 L HN 0.055 nan 8.230 nan 0.000 0.454 118 K N 1.231 121.726 120.400 0.159 0.000 2.034 118 K HA -0.196 4.125 4.320 0.002 0.000 0.214 118 K C -0.521 176.104 176.600 0.043 0.000 1.051 118 K CA 1.934 58.266 56.287 0.075 0.000 0.931 118 K CB -0.837 31.673 32.500 0.016 0.000 0.715 118 K HN 0.218 nan 8.250 nan 0.000 0.446 119 P HA -0.117 nan 4.420 nan 0.000 0.226 119 P C 0.780 177.890 177.300 -0.316 0.000 1.153 119 P CA 1.193 64.165 63.100 -0.214 0.000 0.777 119 P CB -0.086 31.408 31.700 -0.344 0.000 0.794 120 F N 0.193 120.189 119.950 0.077 0.000 2.664 120 F HA 0.154 4.682 4.527 0.002 0.000 0.296 120 F C 2.135 177.962 175.800 0.045 0.000 1.125 120 F CA 0.439 58.484 58.000 0.076 0.000 1.444 120 F CB -0.688 38.362 39.000 0.083 0.000 1.114 120 F HN -0.160 nan 8.300 nan 0.000 0.576 121 I N -3.725 116.941 120.570 0.161 0.000 3.928 121 I HA 0.225 4.396 4.170 0.002 0.000 0.335 121 I C 1.939 178.081 176.117 0.042 0.000 1.325 121 I CA 0.252 61.607 61.300 0.090 0.000 1.107 121 I CB -0.181 37.866 38.000 0.079 0.000 1.014 121 I HN -0.017 nan 8.210 nan 0.000 0.400 122 S N 2.034 117.750 115.700 0.025 0.000 2.383 122 S HA 0.036 4.507 4.470 0.002 0.000 0.227 122 S C 1.907 176.506 174.600 -0.002 0.000 1.026 122 S CA 1.659 59.858 58.200 -0.002 0.000 0.981 122 S CB -0.641 62.541 63.200 -0.030 0.000 0.818 122 S HN 0.876 nan 8.310 nan 0.000 0.472 123 G N 0.434 109.237 108.800 0.003 0.000 2.176 123 G HA2 -0.189 3.772 3.960 0.002 0.000 0.253 123 G HA3 -0.189 3.772 3.960 0.002 0.000 0.253 123 G C -0.238 174.660 174.900 -0.002 0.000 0.979 123 G CA 0.424 45.523 45.100 -0.001 0.000 0.641 123 G HN 0.614 nan 8.290 nan 0.000 0.530 124 E N -0.503 119.695 120.200 -0.004 0.000 2.317 124 E HA 0.565 4.917 4.350 0.002 0.000 0.270 124 E C 0.683 177.286 176.600 0.006 0.000 0.885 124 E CA -0.471 55.927 56.400 -0.003 0.000 0.760 124 E CB 2.061 31.754 29.700 -0.012 0.000 1.227 124 E HN 1.462 nan 8.360 nan 0.000 0.434 125 G N 2.101 110.911 108.800 0.017 0.000 2.593 125 G HA2 -0.279 3.682 3.960 0.002 0.000 0.237 125 G HA3 -0.279 3.682 3.960 0.002 0.000 0.237 125 G C -0.480 174.491 174.900 0.118 0.000 1.312 125 G CA -0.186 44.938 45.100 0.040 0.000 0.896 125 G HN 0.538 nan 8.290 nan 0.000 0.574 126 E N 1.392 121.716 120.200 0.206 0.000 4.044 126 E HA 0.371 4.722 4.350 0.002 0.000 0.216 126 E C -2.411 174.548 176.600 0.598 0.000 1.104 126 E CA -1.075 55.624 56.400 0.499 0.000 1.383 126 E CB 1.436 31.355 29.700 0.366 0.000 1.195 126 E HN 0.516 nan 8.360 nan 0.000 0.442 127 P HA 0.128 nan 4.420 nan 0.000 0.280 127 P C -0.494 177.084 177.300 0.464 0.000 1.244 127 P CA -0.167 63.046 63.100 0.188 0.000 0.784 127 P CB 1.236 32.705 31.700 -0.386 0.000 0.913 128 L N 2.405 123.843 121.223 0.359 0.000 2.329 128 L HA 0.729 5.071 4.340 0.002 0.000 0.279 128 L C 0.511 177.620 176.870 0.398 0.000 1.014 128 L CA -0.807 54.209 54.840 0.293 0.000 0.814 128 L CB 1.826 43.831 42.059 -0.089 0.000 1.257 128 L HN 0.404 nan 8.230 nan 0.000 0.424 129 A N 1.956 124.925 122.820 0.248 0.000 2.350 129 A HA 0.858 5.179 4.320 0.002 0.000 0.318 129 A C -0.720 176.864 177.584 0.001 0.000 1.132 129 A CA -0.522 51.548 52.037 0.055 0.000 0.811 129 A CB 1.989 20.849 19.000 -0.234 0.000 1.313 129 A HN 0.522 nan 8.150 nan 0.000 0.454 130 S N 0.103 115.791 115.700 -0.020 0.000 2.566 130 S HA 0.483 4.954 4.470 0.002 0.000 0.273 130 S C -1.862 172.712 174.600 -0.042 0.000 1.157 130 S CA -0.455 57.732 58.200 -0.022 0.000 0.938 130 S CB 1.104 64.309 63.200 0.007 0.000 1.087 130 S HN 1.149 nan 8.310 nan 0.000 0.474 131 L N 6.080 127.267 121.223 -0.059 0.000 2.270 131 L HA 0.568 4.909 4.340 0.002 0.000 0.286 131 L C -0.525 176.363 176.870 0.030 0.000 1.059 131 L CA -0.005 54.795 54.840 -0.065 0.000 0.839 131 L CB 0.196 42.138 42.059 -0.197 0.000 1.221 131 L HN 0.789 nan 8.230 nan 0.000 0.431 132 M N 5.279 124.903 119.600 0.040 0.000 2.435 132 M HA 0.171 4.653 4.480 0.002 0.000 0.344 132 M C 0.579 176.923 176.300 0.072 0.000 1.329 132 M CA -0.035 55.306 55.300 0.067 0.000 1.320 132 M CB 0.290 32.933 32.600 0.071 0.000 1.309 132 M HN 0.616 nan 8.290 nan 0.000 0.451 133 H N 0.486 119.553 119.070 -0.005 0.000 2.426 133 H HA 0.251 4.808 4.556 0.002 0.000 0.286 133 H C 0.114 175.363 175.328 -0.132 0.000 0.990 133 H CA 0.257 56.244 56.048 -0.101 0.000 1.237 133 H CB 0.818 30.519 29.762 -0.102 0.000 1.466 133 H HN 0.466 nan 8.280 nan 0.000 0.525 134 S N 1.444 117.119 115.700 -0.043 0.000 2.576 134 S HA 0.183 4.654 4.470 0.002 0.000 0.276 134 S C -0.138 174.453 174.600 -0.015 0.000 1.339 134 S CA -0.193 57.995 58.200 -0.021 0.000 1.039 134 S CB 1.577 64.887 63.200 0.183 0.000 0.902 134 S HN 0.356 nan 8.310 nan 0.000 0.516 135 E N 1.048 121.239 120.200 -0.015 0.000 2.369 135 E HA 0.264 4.615 4.350 0.002 0.000 0.270 135 E C -2.079 174.485 176.600 -0.060 0.000 0.909 135 E CA -2.314 54.052 56.400 -0.057 0.000 0.775 135 E CB 1.392 31.047 29.700 -0.075 0.000 1.270 135 E HN 0.192 nan 8.360 nan 0.000 0.445 136 P HA -0.191 nan 4.420 nan 0.000 0.217 136 P C 0.369 177.625 177.300 -0.072 0.000 1.151 136 P CA 1.540 64.505 63.100 -0.224 0.000 0.849 136 P CB 0.122 31.665 31.700 -0.263 0.000 0.787 137 N N -1.276 117.404 118.700 -0.033 0.000 2.467 137 N HA 0.163 4.904 4.740 0.002 0.000 0.184 137 N C 0.665 176.186 175.510 0.019 0.000 1.106 137 N CA 0.362 53.411 53.050 -0.001 0.000 0.892 137 N CB 0.062 38.551 38.487 0.002 0.000 0.969 137 N HN 0.160 nan 8.380 nan 0.000 0.454 138 G N -0.009 108.808 108.800 0.027 0.000 2.570 138 G HA2 -0.166 3.795 3.960 0.002 0.000 0.686 138 G HA3 -0.166 3.795 3.960 0.002 0.000 0.686 138 G C 0.173 175.077 174.900 0.007 0.000 1.257 138 G CA -0.188 44.932 45.100 0.033 0.000 0.846 138 G HN 0.137 nan 8.290 nan 0.000 0.627 139 T N -2.842 111.710 114.554 -0.003 0.000 3.130 139 T HA 0.575 4.926 4.350 0.002 0.000 0.288 139 T C 2.210 176.972 174.700 0.102 0.000 0.936 139 T CA 1.398 63.494 62.100 -0.008 0.000 0.897 139 T CB 0.522 69.281 68.868 -0.182 0.000 1.178 139 T HN 2.110 nan 8.240 nan 0.000 0.543 140 A N 2.613 125.475 122.820 0.070 0.000 2.084 140 A HA -0.068 4.254 4.320 0.002 0.000 0.221 140 A C 1.634 179.312 177.584 0.157 0.000 1.161 140 A CA 1.652 53.744 52.037 0.091 0.000 0.653 140 A CB -0.763 18.256 19.000 0.033 0.000 0.802 140 A HN 0.679 nan 8.150 nan 0.000 0.457 141 N N -1.073 117.730 118.700 0.171 0.000 2.238 141 N HA 0.076 4.818 4.740 0.002 0.000 0.235 141 N C 1.004 176.612 175.510 0.163 0.000 1.209 141 N CA 0.118 53.245 53.050 0.128 0.000 0.879 141 N CB 0.217 38.745 38.487 0.068 0.000 1.136 141 N HN 0.791 nan 8.380 nan 0.000 0.517 142 W N 0.623 121.920 121.300 -0.005 0.000 2.341 142 W HA -0.088 4.574 4.660 0.002 0.000 0.283 142 W C 0.192 176.714 176.519 0.005 0.000 1.215 142 W CA 0.577 57.921 57.345 -0.001 0.000 1.211 142 W CB -0.768 28.703 29.460 0.018 0.000 1.131 142 W HN 0.104 nan 8.180 nan 0.000 0.552 143 L N 0.901 121.836 121.223 -0.481 0.000 2.607 143 L HA 0.167 4.508 4.340 0.002 0.000 0.228 143 L C 1.438 178.156 176.870 -0.254 0.000 1.123 143 L CA 0.055 54.562 54.840 -0.555 0.000 0.890 143 L CB -0.513 41.100 42.059 -0.744 0.000 1.103 143 L HN -0.094 nan 8.230 nan 0.000 0.468 144 Q N 2.472 122.191 119.800 -0.136 0.000 2.262 144 Q HA -0.016 4.325 4.340 0.002 0.000 0.272 144 Q C 0.037 175.996 176.000 -0.068 0.000 1.076 144 Q CA 0.205 55.961 55.803 -0.079 0.000 0.905 144 Q CB 0.652 29.371 28.738 -0.033 0.000 1.182 144 Q HN 0.069 nan 8.270 nan 0.000 0.390 145 K N 2.427 122.787 120.400 -0.067 0.000 2.447 145 K HA 0.079 4.401 4.320 0.002 0.000 0.281 145 K C 0.691 177.271 176.600 -0.034 0.000 1.031 145 K CA 1.199 57.455 56.287 -0.052 0.000 1.019 145 K CB 0.076 32.547 32.500 -0.049 0.000 0.918 145 K HN 0.846 nan 8.250 nan 0.000 0.476 146 G N 2.296 111.081 108.800 -0.026 0.000 2.194 146 G HA2 -0.211 3.751 3.960 0.002 0.000 0.236 146 G HA3 -0.211 3.751 3.960 0.002 0.000 0.236 146 G C 0.355 175.250 174.900 -0.009 0.000 0.987 146 G CA -0.183 44.908 45.100 -0.015 0.000 0.635 146 G HN 0.958 nan 8.290 nan 0.000 0.520 147 G N -0.021 108.773 108.800 -0.009 0.000 2.531 147 G HA2 0.656 4.618 3.960 0.002 0.000 0.313 147 G HA3 0.656 4.618 3.960 0.002 0.000 0.313 147 G C -0.464 174.441 174.900 0.008 0.000 1.238 147 G CA -0.215 44.886 45.100 0.001 0.000 0.994 147 G HN 0.057 nan 8.290 nan 0.000 0.493 148 P HA 0.078 nan 4.420 nan 0.000 0.218 148 P C 1.178 178.497 177.300 0.032 0.000 1.149 148 P CA 1.538 64.651 63.100 0.022 0.000 0.817 148 P CB -0.112 31.602 31.700 0.023 0.000 0.785 149 G N -0.528 108.299 108.800 0.045 0.000 2.828 149 G HA2 -0.229 3.733 3.960 0.002 0.000 0.463 149 G HA3 -0.229 3.733 3.960 0.002 0.000 0.463 149 G C -0.640 174.311 174.900 0.085 0.000 1.394 149 G CA -0.673 44.469 45.100 0.069 0.000 0.862 149 G HN 0.289 nan 8.290 nan 0.000 0.540 150 L N 0.676 121.971 121.223 0.120 0.000 2.615 150 L HA -0.023 4.318 4.340 0.002 0.000 0.284 150 L C 1.784 178.674 176.870 0.032 0.000 1.237 150 L CA 0.226 55.106 54.840 0.065 0.000 0.905 150 L CB 0.497 42.598 42.059 0.071 0.000 1.149 150 L HN 0.606 nan 8.230 nan 0.000 0.499 151 Q N 1.208 121.015 119.800 0.011 0.000 2.403 151 Q HA 0.063 4.404 4.340 0.002 0.000 0.203 151 Q C 0.177 176.188 176.000 0.017 0.000 0.932 151 Q CA 0.345 56.158 55.803 0.016 0.000 0.945 151 Q CB 0.118 28.866 28.738 0.016 0.000 1.045 151 Q HN 0.612 nan 8.270 nan 0.000 0.511 152 T N 2.183 116.737 114.554 -0.001 0.000 2.733 152 T HA 0.356 4.707 4.350 0.002 0.000 0.294 152 T C 0.248 174.938 174.700 -0.016 0.000 0.956 152 T CA -0.296 61.797 62.100 -0.012 0.000 0.987 152 T CB 1.015 69.854 68.868 -0.048 0.000 0.920 152 T HN 0.183 nan 8.240 nan 0.000 0.470 153 T N 0.058 114.613 114.554 0.002 0.000 2.924 153 T HA 0.862 5.213 4.350 0.002 0.000 0.291 153 T C -0.682 174.040 174.700 0.036 0.000 1.045 153 T CA -1.096 61.019 62.100 0.025 0.000 1.015 153 T CB 2.021 70.916 68.868 0.045 0.000 1.103 153 T HN 0.650 nan 8.240 nan 0.000 0.496 154 A N 1.899 124.771 122.820 0.087 0.000 2.414 154 A HA 0.895 5.216 4.320 0.002 0.000 0.306 154 A C -0.339 177.427 177.584 0.303 0.000 1.054 154 A CA -1.258 50.890 52.037 0.185 0.000 0.724 154 A CB 1.447 20.542 19.000 0.157 0.000 1.267 154 A HN 1.175 nan 8.150 nan 0.000 0.418 155 R N 0.738 121.411 120.500 0.289 0.000 2.744 155 R HA 0.727 5.068 4.340 0.002 0.000 0.279 155 R C -1.172 175.048 176.300 -0.132 0.000 0.977 155 R CA -0.909 55.269 56.100 0.131 0.000 0.906 155 R CB 1.447 31.763 30.300 0.027 0.000 1.197 155 R HN 0.357 nan 8.270 nan 0.000 0.463 156 K N 1.969 122.041 120.400 -0.546 0.000 2.276 156 K HA 0.293 4.614 4.320 0.002 0.000 0.285 156 K C -1.379 174.938 176.600 -0.473 0.000 1.062 156 K CA -0.526 55.165 56.287 -0.994 0.000 0.918 156 K CB 1.309 33.066 32.500 -1.239 0.000 1.055 156 K HN 0.498 nan 8.250 nan 0.000 0.477 157 V N 5.314 124.996 119.914 -0.386 0.000 2.419 157 V HA 0.530 4.651 4.120 0.002 0.000 0.287 157 V C 0.828 176.827 176.094 -0.159 0.000 1.017 157 V CA 0.020 62.199 62.300 -0.201 0.000 0.844 157 V CB 0.486 32.237 31.823 -0.121 0.000 1.011 157 V HN 1.036 nan 8.190 nan 0.000 0.429 158 G N 5.379 114.094 108.800 -0.142 0.000 2.596 158 G HA2 -0.329 3.632 3.960 0.002 0.000 0.304 158 G HA3 -0.329 3.632 3.960 0.002 0.000 0.304 158 G C 0.576 175.388 174.900 -0.146 0.000 1.189 158 G CA 0.667 45.702 45.100 -0.110 0.000 0.986 158 G HN 1.116 nan 8.290 nan 0.000 0.548 159 N N 2.140 120.786 118.700 -0.089 0.000 2.273 159 N HA 0.227 4.969 4.740 0.002 0.000 0.231 159 N C 0.088 175.610 175.510 0.021 0.000 1.134 159 N CA 0.739 53.751 53.050 -0.064 0.000 0.856 159 N CB 0.541 39.014 38.487 -0.022 0.000 1.068 159 N HN 0.820 nan 8.380 nan 0.000 0.510 160 E N -0.415 119.761 120.200 -0.040 0.000 2.393 160 E HA 0.322 4.673 4.350 0.002 0.000 0.273 160 E C -1.330 175.193 176.600 -0.127 0.000 0.918 160 E CA -0.776 55.652 56.400 0.046 0.000 0.773 160 E CB 1.322 31.093 29.700 0.118 0.000 1.275 160 E HN 0.095 nan 8.360 nan 0.000 0.451 161 W N 0.767 122.095 121.300 0.047 0.000 2.512 161 W HA 0.470 5.131 4.660 0.002 0.000 0.335 161 W C -0.609 175.864 176.519 -0.076 0.000 1.088 161 W CA -0.498 56.850 57.345 0.004 0.000 1.236 161 W CB 1.347 30.822 29.460 0.024 0.000 1.307 161 W HN 0.120 nan 8.180 nan 0.000 0.567 162 V N 5.326 125.298 119.914 0.098 0.000 2.349 162 V HA 0.294 4.416 4.120 0.002 0.000 0.284 162 V C -0.019 176.119 176.094 0.073 0.000 1.014 162 V CA -1.009 61.257 62.300 -0.058 0.000 0.826 162 V CB 0.474 32.137 31.823 -0.267 0.000 1.009 162 V HN 0.358 nan 8.190 nan 0.000 0.431 163 I N 4.370 125.011 120.570 0.119 0.000 2.471 163 I HA 0.313 4.485 4.170 0.002 0.000 0.286 163 I C 0.440 176.629 176.117 0.119 0.000 1.079 163 I CA 0.548 61.883 61.300 0.058 0.000 1.398 163 I CB 0.908 38.819 38.000 -0.149 0.000 1.403 163 I HN 0.611 nan 8.210 nan 0.000 0.530 164 S N 4.272 120.021 115.700 0.081 0.000 2.500 164 S HA 0.953 5.424 4.470 0.002 0.000 0.301 164 S C 0.043 174.704 174.600 0.101 0.000 1.092 164 S CA -0.561 57.709 58.200 0.118 0.000 1.030 164 S CB 2.127 65.380 63.200 0.089 0.000 1.031 164 S HN 1.170 nan 8.310 nan 0.000 0.483 165 G N 1.700 110.591 108.800 0.152 0.000 2.315 165 G HA2 0.212 4.173 3.960 0.002 0.000 0.296 165 G HA3 0.212 4.173 3.960 0.002 0.000 0.296 165 G C -2.080 172.921 174.900 0.168 0.000 1.289 165 G CA -1.002 44.169 45.100 0.117 0.000 0.996 165 G HN 0.693 nan 8.290 nan 0.000 0.487 166 E N 0.136 120.403 120.200 0.112 0.000 2.199 166 E HA 0.582 4.934 4.350 0.002 0.000 0.269 166 E C -0.574 176.077 176.600 0.085 0.000 0.899 166 E CA -1.009 55.452 56.400 0.102 0.000 0.772 166 E CB 1.878 31.655 29.700 0.129 0.000 1.155 166 E HN 0.264 nan 8.360 nan 0.000 0.408 167 K N 1.843 122.291 120.400 0.080 0.000 2.123 167 K HA 0.583 4.905 4.320 0.002 0.000 0.248 167 K C -0.779 175.781 176.600 -0.067 0.000 0.969 167 K CA -0.738 55.561 56.287 0.021 0.000 0.882 167 K CB 1.354 33.900 32.500 0.076 0.000 1.080 167 K HN 0.446 nan 8.250 nan 0.000 0.441 168 L N 1.728 122.862 121.223 -0.148 0.000 2.482 168 L HA 0.291 4.632 4.340 0.002 0.000 0.263 168 L C -0.773 175.967 176.870 -0.216 0.000 0.957 168 L CA -0.229 54.379 54.840 -0.387 0.000 0.836 168 L CB 1.162 42.781 42.059 -0.734 0.000 1.324 168 L HN 0.900 nan 8.230 nan 0.000 0.406 169 W N 0.833 122.082 121.300 -0.085 0.000 0.780 169 W HA -0.198 4.463 4.660 0.002 0.000 0.222 169 W C -1.762 174.733 176.519 -0.040 0.000 0.936 169 W CA -0.189 57.123 57.345 -0.056 0.000 0.349 169 W CB -2.013 27.424 29.460 -0.038 0.000 1.933 169 W HN 0.321 nan 8.180 nan 0.000 1.182 170 P HA 0.170 nan 4.420 nan 0.000 0.267 170 P C 0.282 177.607 177.300 0.041 0.000 1.209 170 P CA 0.907 64.070 63.100 0.104 0.000 0.763 170 P CB 1.250 32.994 31.700 0.074 0.000 0.816 171 S N 3.587 119.309 115.700 0.036 0.000 2.533 171 S HA 0.066 4.537 4.470 0.002 0.000 0.282 171 S C 0.869 175.420 174.600 -0.082 0.000 1.304 171 S CA 0.117 58.300 58.200 -0.030 0.000 1.063 171 S CB -0.698 62.513 63.200 0.017 0.000 0.881 171 S HN 0.495 nan 8.310 nan 0.000 0.493 172 N N 0.816 119.395 118.700 -0.201 0.000 2.948 172 N HA -0.186 4.555 4.740 0.002 0.000 0.239 172 N C 1.224 176.683 175.510 -0.085 0.000 0.954 172 N CA 1.360 54.290 53.050 -0.199 0.000 0.941 172 N CB -1.917 36.498 38.487 -0.121 0.000 1.101 172 N HN 0.666 nan 8.380 nan 0.000 0.579 173 S N -1.055 114.614 115.700 -0.051 0.000 2.383 173 S HA -0.001 4.471 4.470 0.002 0.000 0.227 173 S C 1.939 176.586 174.600 0.078 0.000 1.026 173 S CA 1.330 59.541 58.200 0.017 0.000 0.981 173 S CB -0.549 62.655 63.200 0.007 0.000 0.818 173 S HN 0.495 nan 8.310 nan 0.000 0.472 174 G N 0.579 109.424 108.800 0.075 0.000 2.920 174 G HA2 0.470 4.432 3.960 0.002 0.000 0.208 174 G HA3 0.470 4.432 3.960 0.002 0.000 0.208 174 G C 0.876 175.940 174.900 0.275 0.000 1.159 174 G CA 0.107 45.331 45.100 0.207 0.000 0.784 174 G HN 1.248 nan 8.290 nan 0.000 0.535 175 G N -1.284 107.609 108.800 0.155 0.000 2.725 175 G HA2 -0.257 3.704 3.960 0.002 0.000 0.220 175 G HA3 -0.257 3.704 3.960 0.002 0.000 0.220 175 G C 0.479 175.482 174.900 0.172 0.000 1.357 175 G CA -0.093 45.067 45.100 0.100 0.000 0.866 175 G HN 0.239 nan 8.290 nan 0.000 0.548 176 W N 0.299 121.716 121.300 0.196 0.000 2.525 176 W HA 0.221 4.882 4.660 0.002 0.000 0.259 176 W C 2.008 178.557 176.519 0.051 0.000 1.253 176 W CA 1.164 58.552 57.345 0.071 0.000 1.262 176 W CB 0.164 29.568 29.460 -0.093 0.000 1.122 176 W HN 0.732 nan 8.180 nan 0.000 0.607 177 D N -3.971 116.586 120.400 0.262 0.000 2.538 177 D HA -0.071 4.570 4.640 0.002 0.000 0.241 177 D C 0.167 176.562 176.300 0.158 0.000 1.297 177 D CA -0.523 53.552 54.000 0.124 0.000 0.804 177 D CB -0.875 40.009 40.800 0.141 0.000 1.122 177 D HN 0.078 nan 8.370 nan 0.000 0.519 178 Y N 0.555 120.953 120.300 0.162 0.000 4.569 178 Y HA -0.228 4.323 4.550 0.002 0.000 0.237 178 Y C 0.856 176.868 175.900 0.187 0.000 1.090 178 Y CA 0.067 58.257 58.100 0.151 0.000 2.052 178 Y CB -2.479 36.044 38.460 0.105 0.000 1.621 178 Y HN 0.263 nan 8.280 nan 0.000 0.682 179 K N -0.113 120.462 120.400 0.291 0.000 2.374 179 K HA 0.498 4.819 4.320 0.002 0.000 0.202 179 K C 1.153 177.800 176.600 0.078 0.000 1.040 179 K CA 0.671 57.059 56.287 0.168 0.000 1.085 179 K CB 1.185 33.762 32.500 0.129 0.000 0.873 179 K HN 0.399 nan 8.250 nan 0.000 0.539 180 G N 1.022 109.912 108.800 0.150 0.000 2.357 180 G HA2 0.142 4.104 3.960 0.002 0.000 0.643 180 G HA3 0.142 4.104 3.960 0.002 0.000 0.643 180 G C -1.318 173.654 174.900 0.119 0.000 1.358 180 G CA -0.611 44.555 45.100 0.111 0.000 0.986 180 G HN 0.152 nan 8.290 nan 0.000 0.620 181 A N -0.538 122.349 122.820 0.113 0.000 2.304 181 A HA 0.652 4.974 4.320 0.002 0.000 0.271 181 A C 1.091 178.764 177.584 0.148 0.000 1.091 181 A CA 0.837 52.939 52.037 0.108 0.000 0.812 181 A CB 0.336 19.390 19.000 0.090 0.000 1.056 181 A HN 0.772 nan 8.150 nan 0.000 0.489 182 D N -1.085 119.433 120.400 0.197 0.000 2.218 182 D HA 0.104 4.745 4.640 0.002 0.000 0.204 182 D C -0.069 176.413 176.300 0.303 0.000 0.976 182 D CA 1.423 55.557 54.000 0.224 0.000 0.853 182 D CB -0.017 40.885 40.800 0.169 0.000 0.939 182 D HN 0.235 nan 8.370 nan 0.000 0.481 183 L N -0.570 120.843 121.223 0.317 0.000 2.562 183 L HA 0.596 4.937 4.340 0.002 0.000 0.266 183 L C -1.923 175.008 176.870 0.101 0.000 0.949 183 L CA -0.799 54.177 54.840 0.227 0.000 0.879 183 L CB 1.593 43.822 42.059 0.283 0.000 1.278 183 L HN -0.158 nan 8.230 nan 0.000 0.404 184 A N 3.984 126.838 122.820 0.056 0.000 2.343 184 A HA 0.729 5.050 4.320 0.002 0.000 0.316 184 A C -0.810 176.752 177.584 -0.037 0.000 1.104 184 A CA -0.462 51.590 52.037 0.024 0.000 0.768 184 A CB 1.104 20.150 19.000 0.078 0.000 1.213 184 A HN 0.761 nan 8.150 nan 0.000 0.456 185 C N 2.938 122.196 119.300 -0.070 0.000 2.246 185 C HA 0.495 4.956 4.460 0.002 0.000 0.329 185 C C 0.388 175.335 174.990 -0.071 0.000 1.221 185 C CA -0.593 58.362 59.018 -0.106 0.000 1.697 185 C CB -0.591 27.070 27.740 -0.131 0.000 2.312 185 C HN 0.561 nan 8.230 nan 0.000 0.509 186 V N 5.239 125.097 119.914 -0.094 0.000 2.364 186 V HA 0.243 4.365 4.120 0.002 0.000 0.272 186 V C 0.193 176.217 176.094 -0.117 0.000 1.036 186 V CA -0.282 61.951 62.300 -0.110 0.000 0.880 186 V CB 1.148 32.843 31.823 -0.213 0.000 0.991 186 V HN 0.650 nan 8.190 nan 0.000 0.460 187 V N 5.191 125.063 119.914 -0.069 0.000 2.368 187 V HA 0.297 4.418 4.120 0.002 0.000 0.266 187 V C 0.183 176.240 176.094 -0.062 0.000 1.045 187 V CA -0.151 62.135 62.300 -0.023 0.000 0.899 187 V CB 0.576 32.464 31.823 0.108 0.000 1.006 187 V HN 1.063 nan 8.190 nan 0.000 0.470 188 C N 4.488 123.753 119.300 -0.057 0.000 2.667 188 C HA 0.691 5.152 4.460 0.002 0.000 0.323 188 C C 0.262 175.264 174.990 0.020 0.000 1.214 188 C CA -1.316 57.676 59.018 -0.045 0.000 1.721 188 C CB 1.483 29.171 27.740 -0.086 0.000 2.275 188 C HN 0.908 nan 8.230 nan 0.000 0.491 189 R N 0.861 121.385 120.500 0.040 0.000 2.254 189 R HA 0.529 4.871 4.340 0.002 0.000 0.318 189 R C -0.954 175.379 176.300 0.055 0.000 1.031 189 R CA -0.202 55.933 56.100 0.059 0.000 0.905 189 R CB 0.581 30.922 30.300 0.068 0.000 1.050 189 R HN 0.674 nan 8.270 nan 0.000 0.456 190 V N 3.902 123.856 119.914 0.067 0.000 2.485 190 V HA 0.101 4.222 4.120 0.002 0.000 0.287 190 V C 0.149 176.308 176.094 0.108 0.000 1.022 190 V CA 0.545 62.921 62.300 0.126 0.000 1.067 190 V CB 1.029 32.950 31.823 0.164 0.000 0.967 190 V HN 0.785 nan 8.190 nan 0.000 0.479 191 S N 2.752 118.522 115.700 0.115 0.000 2.649 191 S HA 0.324 4.795 4.470 0.002 0.000 0.274 191 S C 0.309 174.950 174.600 0.068 0.000 1.176 191 S CA -0.717 57.529 58.200 0.076 0.000 0.988 191 S CB 1.517 64.751 63.200 0.057 0.000 1.071 191 S HN 0.784 nan 8.310 nan 0.000 0.478 192 D N 2.105 122.533 120.400 0.047 0.000 2.194 192 D HA 0.059 4.700 4.640 0.002 0.000 0.204 192 D C 0.043 176.352 176.300 0.016 0.000 0.964 192 D CA 1.029 55.042 54.000 0.023 0.000 0.846 192 D CB 0.218 41.024 40.800 0.010 0.000 0.962 192 D HN 0.604 nan 8.370 nan 0.000 0.490 193 D N -0.813 119.600 120.400 0.021 0.000 2.421 193 D HA 0.190 4.831 4.640 0.002 0.000 0.254 193 D C -2.178 174.137 176.300 0.025 0.000 1.238 193 D CA -2.055 51.957 54.000 0.019 0.000 0.919 193 D CB 1.941 42.750 40.800 0.014 0.000 1.152 193 D HN -0.225 nan 8.370 nan 0.000 0.552 194 P HA -0.045 nan 4.420 nan 0.000 0.230 194 P C 0.952 178.269 177.300 0.027 0.000 1.158 194 P CA 0.590 63.709 63.100 0.032 0.000 0.769 194 P CB 0.197 31.920 31.700 0.037 0.000 0.807 195 S N -2.337 113.377 115.700 0.023 0.000 2.562 195 S HA 0.056 4.527 4.470 0.002 0.000 0.221 195 S C 0.873 175.484 174.600 0.017 0.000 0.975 195 S CA 0.128 58.340 58.200 0.020 0.000 0.918 195 S CB -0.418 62.792 63.200 0.018 0.000 0.772 195 S HN 0.047 nan 8.310 nan 0.000 0.531 196 K N 2.456 122.867 120.400 0.018 0.000 2.156 196 K HA 0.479 4.800 4.320 0.002 0.000 0.271 196 K C -2.832 173.778 176.600 0.017 0.000 0.995 196 K CA -2.435 53.861 56.287 0.016 0.000 0.890 196 K CB 0.731 33.240 32.500 0.014 0.000 1.073 196 K HN 0.036 nan 8.250 nan 0.000 0.454 197 P HA -0.076 nan 4.420 nan 0.000 0.267 197 P C -1.075 176.234 177.300 0.014 0.000 1.200 197 P CA -0.220 62.889 63.100 0.014 0.000 0.772 197 P CB 0.478 32.184 31.700 0.011 0.000 0.855 198 Q N 1.592 121.402 119.800 0.015 0.000 2.304 198 Q HA -0.080 4.262 4.340 0.002 0.000 0.301 198 Q C 0.058 176.062 176.000 0.008 0.000 1.063 198 Q CA 0.114 55.925 55.803 0.014 0.000 0.947 198 Q CB 0.190 28.935 28.738 0.013 0.000 1.201 198 Q HN 0.346 nan 8.270 nan 0.000 0.389 199 D N 5.561 125.965 120.400 0.007 0.000 2.382 199 D HA 0.017 4.658 4.640 0.002 0.000 0.259 199 D C -1.723 174.575 176.300 -0.003 0.000 1.224 199 D CA -1.721 52.281 54.000 0.003 0.000 0.894 199 D CB 1.153 41.955 40.800 0.004 0.000 1.127 199 D HN 0.402 nan 8.370 nan 0.000 0.487 200 P HA -0.050 nan 4.420 nan 0.000 0.231 200 P C 0.305 177.598 177.300 -0.011 0.000 1.158 200 P CA 0.608 63.703 63.100 -0.008 0.000 0.763 200 P CB 0.379 32.075 31.700 -0.006 0.000 0.805 201 N N -0.868 117.827 118.700 -0.009 0.000 2.205 201 N HA 0.059 4.801 4.740 0.002 0.000 0.201 201 N C 0.010 175.513 175.510 -0.013 0.000 1.128 201 N CA 0.082 53.126 53.050 -0.011 0.000 0.867 201 N CB 1.281 39.764 38.487 -0.007 0.000 0.996 201 N HN 0.076 nan 8.380 nan 0.000 0.503 202 V N 1.447 121.352 119.914 -0.014 0.000 2.459 202 V HA 0.211 4.333 4.120 0.002 0.000 0.295 202 V C -0.775 175.301 176.094 -0.030 0.000 1.029 202 V CA -0.790 61.499 62.300 -0.017 0.000 0.874 202 V CB 1.714 33.532 31.823 -0.009 0.000 0.985 202 V HN -0.038 nan 8.190 nan 0.000 0.438 203 D N 8.248 128.625 120.400 -0.038 0.000 2.554 203 D HA 0.086 4.727 4.640 0.002 0.000 0.251 203 D C -1.515 174.742 176.300 -0.072 0.000 1.213 203 D CA -1.005 52.960 54.000 -0.058 0.000 0.900 203 D CB 1.598 42.365 40.800 -0.055 0.000 1.135 203 D HN 0.408 nan 8.370 nan 0.000 0.522 204 P HA -0.196 nan 4.420 nan 0.000 0.217 204 P C 0.911 178.123 177.300 -0.146 0.000 1.151 204 P CA 1.685 64.717 63.100 -0.114 0.000 0.849 204 P CB 0.097 31.705 31.700 -0.154 0.000 0.787 205 A N -0.621 122.087 122.820 -0.187 0.000 2.067 205 A HA -0.145 4.176 4.320 0.002 0.000 0.219 205 A C 2.085 179.610 177.584 -0.098 0.000 1.158 205 A CA 2.088 54.010 52.037 -0.192 0.000 0.661 205 A CB -1.767 17.116 19.000 -0.195 0.000 0.801 205 A HN 0.364 nan 8.150 nan 0.000 0.452 206 T N -3.600 110.913 114.554 -0.068 0.000 3.085 206 T HA 0.004 4.356 4.350 0.002 0.000 0.263 206 T C 1.131 175.822 174.700 -0.015 0.000 1.127 206 T CA 0.859 62.938 62.100 -0.035 0.000 1.103 206 T CB -0.023 68.830 68.868 -0.025 0.000 0.921 206 T HN 0.310 nan 8.240 nan 0.000 0.510 207 Q N 0.664 120.455 119.800 -0.015 0.000 2.201 207 Q HA 0.376 4.717 4.340 0.002 0.000 0.217 207 Q C -0.293 175.719 176.000 0.020 0.000 0.860 207 Q CA -0.147 55.664 55.803 0.013 0.000 0.984 207 Q CB 0.253 29.002 28.738 0.018 0.000 1.095 207 Q HN 0.515 nan 8.270 nan 0.000 0.477 208 I N 0.972 121.550 120.570 0.012 0.000 2.353 208 I HA 0.531 4.702 4.170 0.002 0.000 0.293 208 I C 0.018 176.126 176.117 -0.014 0.000 0.992 208 I CA -0.778 60.549 61.300 0.045 0.000 1.268 208 I CB 1.138 39.201 38.000 0.104 0.000 1.387 208 I HN -0.118 nan 8.210 nan 0.000 0.478 209 A N 6.475 129.262 122.820 -0.055 0.000 2.435 209 A HA 0.785 5.106 4.320 0.002 0.000 0.304 209 A C -1.018 176.465 177.584 -0.169 0.000 1.064 209 A CA -0.518 51.408 52.037 -0.185 0.000 0.727 209 A CB 1.780 20.555 19.000 -0.375 0.000 1.284 209 A HN 0.373 nan 8.150 nan 0.000 0.415 210 V N 2.922 122.713 119.914 -0.206 0.000 2.378 210 V HA 0.399 4.520 4.120 0.002 0.000 0.288 210 V C -0.452 175.485 176.094 -0.262 0.000 1.016 210 V CA -0.159 62.028 62.300 -0.188 0.000 0.840 210 V CB 0.936 32.675 31.823 -0.140 0.000 0.994 210 V HN 0.731 nan 8.190 nan 0.000 0.431 211 L N 5.576 126.650 121.223 -0.247 0.000 2.307 211 L HA 0.509 4.851 4.340 0.002 0.000 0.284 211 L C -0.851 175.913 176.870 -0.176 0.000 1.023 211 L CA -0.789 53.910 54.840 -0.235 0.000 0.810 211 L CB 1.731 43.663 42.059 -0.211 0.000 1.231 211 L HN 0.360 nan 8.230 nan 0.000 0.423 212 L N 4.916 126.019 121.223 -0.200 0.000 2.281 212 L HA 0.389 4.730 4.340 0.002 0.000 0.285 212 L C -0.086 176.750 176.870 -0.057 0.000 1.074 212 L CA -0.120 54.578 54.840 -0.237 0.000 0.817 212 L CB 1.276 42.982 42.059 -0.588 0.000 1.168 212 L HN 0.202 nan 8.230 nan 0.000 0.434 213 V N 2.998 122.927 119.914 0.024 0.000 2.444 213 V HA 0.588 4.709 4.120 0.002 0.000 0.294 213 V C 0.408 176.596 176.094 0.157 0.000 1.022 213 V CA -0.601 61.794 62.300 0.158 0.000 0.850 213 V CB 1.911 33.848 31.823 0.189 0.000 0.992 213 V HN 0.922 nan 8.190 nan 0.000 0.426 214 T N 2.235 116.908 114.554 0.200 0.000 2.922 214 T HA 0.449 4.800 4.350 0.002 0.000 0.281 214 T C 1.215 175.992 174.700 0.129 0.000 1.005 214 T CA -0.793 61.419 62.100 0.188 0.000 0.982 214 T CB 1.352 70.364 68.868 0.240 0.000 1.158 214 T HN 0.525 nan 8.240 nan 0.000 0.566 215 R N 0.446 121.010 120.500 0.106 0.000 2.105 215 R HA -0.097 4.244 4.340 0.002 0.000 0.239 215 R C 2.150 178.488 176.300 0.064 0.000 1.135 215 R CA 1.439 57.578 56.100 0.066 0.000 0.967 215 R CB -0.522 29.823 30.300 0.075 0.000 0.861 215 R HN 0.737 nan 8.270 nan 0.000 0.442 216 E N 0.574 120.823 120.200 0.082 0.000 2.058 216 E HA -0.152 4.199 4.350 0.002 0.000 0.194 216 E C 1.844 178.489 176.600 0.076 0.000 0.997 216 E CA 1.967 58.410 56.400 0.072 0.000 0.801 216 E CB -0.030 29.715 29.700 0.075 0.000 0.746 216 E HN 0.360 nan 8.360 nan 0.000 0.450 217 T N 1.086 115.713 114.554 0.122 0.000 2.759 217 T HA -0.144 4.207 4.350 0.002 0.000 0.269 217 T C 1.955 176.715 174.700 0.099 0.000 1.042 217 T CA 1.056 63.233 62.100 0.130 0.000 1.140 217 T CB -0.143 68.883 68.868 0.262 0.000 0.864 217 T HN 0.125 nan 8.240 nan 0.000 0.455 218 I N 1.223 121.908 120.570 0.193 0.000 2.333 218 I HA -0.017 4.154 4.170 0.002 0.000 0.246 218 I C 2.923 179.085 176.117 0.074 0.000 1.106 218 I CA 0.813 62.224 61.300 0.185 0.000 1.411 218 I CB -0.481 37.412 38.000 -0.179 0.000 1.082 218 I HN 0.157 nan 8.210 nan 0.000 0.420 219 A N 1.218 124.063 122.820 0.041 0.000 1.908 219 A HA -0.218 4.104 4.320 0.002 0.000 0.218 219 A C 1.887 179.479 177.584 0.013 0.000 1.181 219 A CA 1.971 54.028 52.037 0.032 0.000 0.627 219 A CB -0.723 18.297 19.000 0.033 0.000 0.818 219 A HN 0.438 nan 8.150 nan 0.000 0.445 220 N N 0.683 119.378 118.700 -0.009 0.000 2.571 220 N HA -0.015 4.726 4.740 0.002 0.000 0.189 220 N C -0.008 175.454 175.510 -0.080 0.000 1.154 220 N CA 0.297 53.322 53.050 -0.041 0.000 0.907 220 N CB -0.285 38.175 38.487 -0.046 0.000 0.977 220 N HN 0.516 nan 8.380 nan 0.000 0.449 221 N N 0.819 119.475 118.700 -0.073 0.000 2.477 221 N HA 0.177 4.918 4.740 0.002 0.000 0.284 221 N C -0.111 175.412 175.510 0.022 0.000 1.182 221 N CA -0.454 52.555 53.050 -0.069 0.000 0.949 221 N CB 1.655 40.070 38.487 -0.121 0.000 1.204 221 N HN -0.080 nan 8.380 nan 0.000 0.526 222 K N 1.003 121.423 120.400 0.034 0.000 2.440 222 K HA -0.045 4.276 4.320 0.002 0.000 0.270 222 K C 1.276 177.942 176.600 0.110 0.000 0.980 222 K CA 0.205 56.529 56.287 0.061 0.000 0.953 222 K CB 0.956 33.489 32.500 0.056 0.000 0.925 222 K HN 0.399 nan 8.250 nan 0.000 0.497 223 K N 1.437 121.892 120.400 0.091 0.000 2.063 223 K HA -0.179 4.143 4.320 0.002 0.000 0.208 223 K C 0.784 177.458 176.600 0.123 0.000 1.048 223 K CA 2.124 58.475 56.287 0.106 0.000 0.928 223 K CB -0.051 32.494 32.500 0.075 0.000 0.713 223 K HN 0.673 nan 8.250 nan 0.000 0.442 224 D N -1.001 119.459 120.400 0.100 0.000 2.336 224 D HA 0.045 4.687 4.640 0.002 0.000 0.228 224 D C 0.933 177.305 176.300 0.119 0.000 1.120 224 D CA 0.101 54.150 54.000 0.082 0.000 0.839 224 D CB 0.402 41.230 40.800 0.045 0.000 0.932 224 D HN 0.073 nan 8.370 nan 0.000 0.509 225 A N -0.373 122.571 122.820 0.207 0.000 2.021 225 A HA 0.075 4.396 4.320 0.002 0.000 0.216 225 A C 0.228 178.062 177.584 0.417 0.000 1.163 225 A CA 0.295 52.530 52.037 0.330 0.000 0.676 225 A CB -0.330 18.903 19.000 0.387 0.000 0.818 225 A HN 0.382 nan 8.150 nan 0.000 0.453 226 Y N 0.803 121.201 120.300 0.163 0.000 2.326 226 Y HA 0.506 5.057 4.550 0.002 0.000 0.329 226 Y C -0.658 175.147 175.900 -0.159 0.000 0.973 226 Y CA -0.850 57.196 58.100 -0.090 0.000 1.162 226 Y CB 0.992 39.457 38.460 0.009 0.000 1.147 226 Y HN 0.406 nan 8.280 nan 0.000 0.456 227 Q N 6.268 125.705 119.800 -0.605 0.000 2.268 227 Q HA 0.402 4.743 4.340 0.002 0.000 0.266 227 Q C -2.078 173.570 176.000 -0.586 0.000 1.006 227 Q CA -1.014 54.522 55.803 -0.446 0.000 0.824 227 Q CB 1.938 30.550 28.738 -0.211 0.000 1.306 227 Q HN 0.642 nan 8.270 nan 0.000 0.424 228 I N 4.341 124.595 120.570 -0.525 0.000 2.436 228 I HA 0.042 4.213 4.170 0.002 0.000 0.289 228 I C 0.698 176.566 176.117 -0.415 0.000 1.083 228 I CA -0.078 60.869 61.300 -0.587 0.000 1.372 228 I CB 0.773 38.240 38.000 -0.887 0.000 1.408 228 I HN 0.790 nan 8.210 nan 0.000 0.516 229 L N 5.727 126.687 121.223 -0.439 0.000 2.529 229 L HA 0.450 4.791 4.340 0.002 0.000 0.223 229 L C 1.029 177.747 176.870 -0.254 0.000 1.113 229 L CA 0.039 54.654 54.840 -0.375 0.000 0.861 229 L CB -0.452 41.252 42.059 -0.590 0.000 1.012 229 L HN 0.808 nan 8.230 nan 0.000 0.461 230 G N -0.040 108.626 108.800 -0.224 0.000 2.320 230 G HA2 0.357 4.318 3.960 0.002 0.000 0.296 230 G HA3 0.357 4.318 3.960 0.002 0.000 0.296 230 G C -1.833 173.004 174.900 -0.106 0.000 1.306 230 G CA -0.466 44.567 45.100 -0.111 0.000 0.836 230 G HN -0.118 nan 8.290 nan 0.000 0.517 231 E N 0.457 120.626 120.200 -0.052 0.000 2.542 231 E HA 0.539 4.890 4.350 0.002 0.000 0.298 231 E C -2.587 173.987 176.600 -0.043 0.000 0.980 231 E CA -1.193 55.188 56.400 -0.031 0.000 0.792 231 E CB 1.369 31.121 29.700 0.086 0.000 1.463 231 E HN 0.362 nan 8.360 nan 0.000 0.389 232 P HA -0.056 nan 4.420 nan 0.000 0.263 232 P C -0.698 176.604 177.300 0.003 0.000 1.168 232 P CA 0.424 63.472 63.100 -0.086 0.000 0.759 232 P CB 0.523 32.129 31.700 -0.157 0.000 0.782 233 E N 2.946 123.158 120.200 0.019 0.000 2.152 233 E HA 0.222 4.573 4.350 0.002 0.000 0.285 233 E C -0.032 176.602 176.600 0.057 0.000 1.043 233 E CA -0.266 56.156 56.400 0.036 0.000 0.839 233 E CB 0.674 30.391 29.700 0.028 0.000 1.069 233 E HN 0.394 nan 8.360 nan 0.000 0.399 234 L N 1.642 122.903 121.223 0.063 0.000 2.343 234 L HA 0.292 4.633 4.340 0.002 0.000 0.275 234 L C 1.568 178.459 176.870 0.035 0.000 1.056 234 L CA -0.498 54.387 54.840 0.076 0.000 0.804 234 L CB 1.347 43.462 42.059 0.093 0.000 1.203 234 L HN 0.564 nan 8.230 nan 0.000 0.440 235 A N 2.822 125.656 122.820 0.022 0.000 1.859 235 A HA 0.031 4.352 4.320 0.002 0.000 0.217 235 A C 0.988 178.548 177.584 -0.041 0.000 1.198 235 A CA 1.793 53.824 52.037 -0.011 0.000 0.629 235 A CB -0.575 18.413 19.000 -0.021 0.000 0.830 235 A HN 0.831 nan 8.150 nan 0.000 0.446 236 G N -5.038 103.729 108.800 -0.056 0.000 2.818 236 G HA2 0.488 4.450 3.960 0.002 0.000 0.286 236 G HA3 0.488 4.450 3.960 0.002 0.000 0.286 236 G C -0.540 174.314 174.900 -0.076 0.000 1.364 236 G CA -0.063 44.952 45.100 -0.140 0.000 0.938 236 G HN 0.507 nan 8.290 nan 0.000 0.490 237 H N -0.941 118.071 119.070 -0.096 0.000 2.748 237 H HA -0.164 4.393 4.556 0.002 0.000 0.322 237 H C 1.535 176.818 175.328 -0.076 0.000 1.208 237 H CA 1.014 57.014 56.048 -0.080 0.000 1.151 237 H CB -1.435 28.284 29.762 -0.073 0.000 1.505 237 H HN 0.700 nan 8.280 nan 0.000 0.429 238 I N -2.243 118.291 120.570 -0.060 0.000 3.111 238 I HA -0.057 4.114 4.170 0.002 0.000 0.272 238 I C 2.057 178.136 176.117 -0.063 0.000 1.268 238 I CA 1.474 62.744 61.300 -0.051 0.000 1.467 238 I CB 0.050 38.017 38.000 -0.055 0.000 1.087 238 I HN 0.262 nan 8.210 nan 0.000 0.467 239 T N -2.724 111.753 114.554 -0.128 0.000 3.122 239 T HA 0.131 4.483 4.350 0.002 0.000 0.250 239 T C 0.788 175.581 174.700 0.155 0.000 1.067 239 T CA -0.029 62.046 62.100 -0.041 0.000 0.966 239 T CB -0.438 68.289 68.868 -0.235 0.000 1.002 239 T HN 0.314 nan 8.240 nan 0.000 0.542 240 T N 1.306 115.896 114.554 0.059 0.000 2.918 240 T HA 0.552 4.903 4.350 0.002 0.000 0.283 240 T C -0.600 173.924 174.700 -0.294 0.000 1.001 240 T CA -0.467 61.596 62.100 -0.062 0.000 1.041 240 T CB 1.392 70.255 68.868 -0.009 0.000 1.028 240 T HN 0.264 nan 8.240 nan 0.000 0.511 241 S N 1.015 116.263 115.700 -0.753 0.000 2.473 241 S HA 0.725 5.197 4.470 0.002 0.000 0.307 241 S C -0.203 174.187 174.600 -0.349 0.000 1.094 241 S CA -0.382 57.431 58.200 -0.646 0.000 1.070 241 S CB 0.933 63.437 63.200 -1.160 0.000 1.019 241 S HN 1.020 nan 8.310 nan 0.000 0.480 242 G N 5.229 113.935 108.800 -0.156 0.000 3.594 242 G HA2 0.420 4.381 3.960 0.002 0.000 0.295 242 G HA3 0.420 4.381 3.960 0.002 0.000 0.295 242 G C -3.240 171.602 174.900 -0.096 0.000 1.576 242 G CA -0.861 44.199 45.100 -0.067 0.000 0.661 242 G HN 0.531 nan 8.290 nan 0.000 0.452 243 P HA 0.161 nan 4.420 nan 0.000 0.277 243 P C -0.655 176.517 177.300 -0.213 0.000 1.271 243 P CA -0.419 62.562 63.100 -0.197 0.000 0.795 243 P CB 1.004 32.520 31.700 -0.306 0.000 1.101 244 H N -0.358 118.500 119.070 -0.352 0.000 2.846 244 H HA 0.279 4.836 4.556 0.002 0.000 0.278 244 H C -0.671 174.426 175.328 -0.385 0.000 1.117 244 H CA -0.301 55.536 56.048 -0.352 0.000 1.406 244 H CB 0.009 29.578 29.762 -0.322 0.000 1.445 244 H HN 0.191 nan 8.280 nan 0.000 0.469 245 T N 6.237 120.660 114.554 -0.218 0.000 2.797 245 T HA 0.249 4.600 4.350 0.002 0.000 0.279 245 T C -0.122 174.290 174.700 -0.479 0.000 0.991 245 T CA -0.708 61.077 62.100 -0.524 0.000 0.979 245 T CB 1.333 69.828 68.868 -0.621 0.000 0.943 245 T HN 0.584 nan 8.240 nan 0.000 0.444 246 R N 2.319 122.463 120.500 -0.593 0.000 2.460 246 R HA 0.549 4.891 4.340 0.002 0.000 0.303 246 R C -1.393 174.604 176.300 -0.505 0.000 0.968 246 R CA -0.601 55.263 56.100 -0.394 0.000 0.889 246 R CB 0.631 30.759 30.300 -0.288 0.000 1.123 246 R HN 0.485 nan 8.270 nan 0.000 0.455 247 F N 1.602 121.476 119.950 -0.127 0.000 2.444 247 F HA 0.336 4.864 4.527 0.002 0.000 0.342 247 F C 0.060 175.891 175.800 0.051 0.000 1.121 247 F CA -0.496 57.484 58.000 -0.034 0.000 0.997 247 F CB 2.478 41.458 39.000 -0.033 0.000 1.130 247 F HN 0.294 nan 8.300 nan 0.000 0.454 248 T N 3.479 118.202 114.554 0.282 0.000 2.892 248 T HA 0.221 4.572 4.350 0.002 0.000 0.311 248 T C -0.513 174.340 174.700 0.254 0.000 1.033 248 T CA -0.714 61.509 62.100 0.205 0.000 0.991 248 T CB 0.864 69.803 68.868 0.118 0.000 0.981 248 T HN 0.527 nan 8.240 nan 0.000 0.457 249 E N 1.030 121.360 120.200 0.217 0.000 2.360 249 E HA -0.211 4.141 4.350 0.002 0.000 0.238 249 E C -0.472 176.304 176.600 0.292 0.000 1.186 249 E CA 0.381 56.893 56.400 0.187 0.000 0.719 249 E CB -1.339 28.472 29.700 0.185 0.000 1.236 249 E HN 0.718 nan 8.360 nan 0.000 0.386 250 F N 1.702 121.769 119.950 0.196 0.000 2.445 250 F HA 0.126 4.654 4.527 0.002 0.000 0.359 250 F C 1.025 176.922 175.800 0.161 0.000 1.101 250 F CA -0.248 57.917 58.000 0.275 0.000 1.177 250 F CB 0.489 39.750 39.000 0.435 0.000 1.110 250 F HN -0.017 nan 8.300 nan 0.000 0.522 251 H N 5.987 124.884 119.070 -0.288 0.000 2.552 251 H HA 0.433 4.990 4.556 0.002 0.000 0.311 251 H C -0.733 174.492 175.328 -0.172 0.000 1.071 251 H CA -0.616 55.348 56.048 -0.139 0.000 1.307 251 H CB 1.425 31.112 29.762 -0.126 0.000 1.416 251 H HN 0.335 nan 8.280 nan 0.000 0.464 252 V N 5.887 125.885 119.914 0.141 0.000 2.540 252 V HA 0.217 4.339 4.120 0.002 0.000 0.302 252 V C -2.179 174.063 176.094 0.247 0.000 1.035 252 V CA -2.188 60.226 62.300 0.190 0.000 0.873 252 V CB 1.806 33.774 31.823 0.241 0.000 0.992 252 V HN 0.645 nan 8.190 nan 0.000 0.428 253 P HA 0.069 nan 4.420 nan 0.000 0.269 253 P C 0.503 177.994 177.300 0.320 0.000 1.209 253 P CA 0.182 63.421 63.100 0.231 0.000 0.776 253 P CB 0.624 32.429 31.700 0.175 0.000 0.876 254 H N 2.486 121.718 119.070 0.270 0.000 2.387 254 H HA -0.186 4.371 4.556 0.002 0.000 0.299 254 H C 1.556 177.017 175.328 0.222 0.000 1.099 254 H CA 2.322 58.571 56.048 0.335 0.000 1.315 254 H CB -0.024 29.886 29.762 0.246 0.000 1.380 254 H HN 0.542 nan 8.280 nan 0.000 0.513 255 E N -0.762 119.558 120.200 0.200 0.000 2.409 255 E HA -0.136 4.215 4.350 0.002 0.000 0.198 255 E C 1.408 178.076 176.600 0.114 0.000 1.024 255 E CA 1.093 57.574 56.400 0.135 0.000 0.861 255 E CB -0.149 29.646 29.700 0.158 0.000 0.788 255 E HN 0.589 nan 8.360 nan 0.000 0.521 256 N N 0.318 119.078 118.700 0.101 0.000 2.353 256 N HA 0.036 4.778 4.740 0.002 0.000 0.185 256 N C -0.150 175.286 175.510 -0.124 0.000 1.098 256 N CA -0.349 52.734 53.050 0.056 0.000 0.872 256 N CB 0.247 38.804 38.487 0.117 0.000 0.970 256 N HN 0.112 nan 8.380 nan 0.000 0.467 257 L N 1.905 123.002 121.223 -0.211 0.000 2.453 257 L HA -0.012 4.329 4.340 0.002 0.000 0.272 257 L C 1.078 177.794 176.870 -0.256 0.000 1.182 257 L CA 0.335 54.958 54.840 -0.362 0.000 0.858 257 L CB 0.812 42.559 42.059 -0.520 0.000 1.120 257 L HN 0.009 nan 8.230 nan 0.000 0.474 258 L N 5.879 126.953 121.223 -0.249 0.000 2.131 258 L HA 0.158 4.500 4.340 0.002 0.000 0.206 258 L C 0.642 177.430 176.870 -0.137 0.000 1.087 258 L CA 1.400 56.128 54.840 -0.186 0.000 0.767 258 L CB -0.027 41.918 42.059 -0.190 0.000 0.917 258 L HN 0.914 nan 8.230 nan 0.000 0.441 259 C N -4.942 114.269 119.300 -0.149 0.000 3.253 259 C HA 0.486 4.947 4.460 0.002 0.000 0.362 259 C C 0.127 175.058 174.990 -0.099 0.000 1.487 259 C CA -0.666 58.292 59.018 -0.100 0.000 1.179 259 C CB 0.498 28.189 27.740 -0.081 0.000 1.660 259 C HN 0.141 nan 8.230 nan 0.000 0.438 260 T N 3.543 118.067 114.554 -0.049 0.000 2.853 260 T HA 0.426 4.777 4.350 0.002 0.000 0.298 260 T C -2.361 172.315 174.700 -0.039 0.000 0.978 260 T CA 0.419 62.510 62.100 -0.015 0.000 1.152 260 T CB 0.110 68.989 68.868 0.019 0.000 0.914 260 T HN 0.705 nan 8.240 nan 0.000 0.539 261 P HA 0.355 nan 4.420 nan 0.000 0.267 261 P C 0.806 178.097 177.300 -0.015 0.000 1.201 261 P CA 0.636 63.704 63.100 -0.052 0.000 0.775 261 P CB 0.265 31.947 31.700 -0.031 0.000 0.854 262 G N 0.078 108.866 108.800 -0.020 0.000 2.384 262 G HA2 -0.203 3.759 3.960 0.002 0.000 0.200 262 G HA3 -0.203 3.759 3.960 0.002 0.000 0.200 262 G C 0.520 175.403 174.900 -0.028 0.000 1.205 262 G CA -0.199 44.890 45.100 -0.017 0.000 1.116 262 G HN 0.421 nan 8.290 nan 0.000 0.547 263 L N 0.408 121.611 121.223 -0.033 0.000 2.141 263 L HA 0.043 4.384 4.340 0.002 0.000 0.209 263 L C 2.923 179.764 176.870 -0.049 0.000 1.094 263 L CA 1.858 56.672 54.840 -0.044 0.000 0.763 263 L CB -0.436 41.597 42.059 -0.042 0.000 0.908 263 L HN 0.541 nan 8.230 nan 0.000 0.437 264 K N 0.287 120.659 120.400 -0.047 0.000 2.097 264 K HA -0.126 4.196 4.320 0.002 0.000 0.206 264 K C 2.214 178.778 176.600 -0.061 0.000 1.049 264 K CA 1.406 57.658 56.287 -0.059 0.000 0.933 264 K CB -0.229 32.241 32.500 -0.051 0.000 0.717 264 K HN 0.294 nan 8.250 nan 0.000 0.442 265 A N 0.638 123.430 122.820 -0.046 0.000 1.930 265 A HA -0.132 4.190 4.320 0.002 0.000 0.215 265 A C 2.143 179.735 177.584 0.014 0.000 1.176 265 A CA 0.914 52.930 52.037 -0.036 0.000 0.632 265 A CB -0.281 18.691 19.000 -0.047 0.000 0.819 265 A HN 0.164 nan 8.150 nan 0.000 0.445 266 Q N 0.092 119.908 119.800 0.028 0.000 2.119 266 Q HA -0.111 4.231 4.340 0.002 0.000 0.201 266 Q C 2.012 178.045 176.000 0.055 0.000 0.972 266 Q CA 1.784 57.638 55.803 0.085 0.000 0.847 266 Q CB -0.609 28.122 28.738 -0.013 0.000 0.903 266 Q HN 0.564 nan 8.270 nan 0.000 0.433 267 G N 0.608 109.389 108.800 -0.032 0.000 2.421 267 G HA2 -0.152 3.809 3.960 0.002 0.000 0.217 267 G HA3 -0.152 3.809 3.960 0.002 0.000 0.217 267 G C 1.564 176.380 174.900 -0.141 0.000 1.143 267 G CA 0.271 45.304 45.100 -0.111 0.000 0.784 267 G HN 0.317 nan 8.290 nan 0.000 0.541 268 L N 0.314 121.477 121.223 -0.100 0.000 2.083 268 L HA -0.081 4.260 4.340 0.002 0.000 0.209 268 L C 2.959 179.791 176.870 -0.063 0.000 1.083 268 L CA 0.474 55.251 54.840 -0.106 0.000 0.752 268 L CB -0.366 41.636 42.059 -0.096 0.000 0.899 268 L HN 0.101 nan 8.230 nan 0.000 0.433 269 V N -0.258 119.670 119.914 0.023 0.000 2.270 269 V HA -0.292 3.829 4.120 0.002 0.000 0.245 269 V C 2.426 178.633 176.094 0.188 0.000 1.043 269 V CA 1.918 64.278 62.300 0.099 0.000 1.014 269 V CB -0.497 31.446 31.823 0.200 0.000 0.645 269 V HN 0.479 nan 8.190 nan 0.000 0.447 270 E N 0.049 120.370 120.200 0.201 0.000 2.114 270 E HA -0.270 4.081 4.350 0.002 0.000 0.199 270 E C 2.200 178.941 176.600 0.236 0.000 1.008 270 E CA 2.175 58.721 56.400 0.243 0.000 0.810 270 E CB -0.122 29.706 29.700 0.214 0.000 0.739 270 E HN 0.661 nan 8.360 nan 0.000 0.456 271 T N 0.344 114.914 114.554 0.027 0.000 2.737 271 T HA -0.075 4.277 4.350 0.002 0.000 0.265 271 T C 1.877 176.605 174.700 0.047 0.000 1.038 271 T CA 1.211 63.275 62.100 -0.060 0.000 1.144 271 T CB -0.314 68.343 68.868 -0.351 0.000 0.866 271 T HN 0.334 nan 8.240 nan 0.000 0.434 272 A N 0.887 123.674 122.820 -0.055 0.000 1.908 272 A HA -0.028 4.294 4.320 0.002 0.000 0.218 272 A C 1.974 179.445 177.584 -0.189 0.000 1.181 272 A CA 1.407 53.344 52.037 -0.166 0.000 0.627 272 A CB -1.067 17.750 19.000 -0.305 0.000 0.818 272 A HN 0.519 nan 8.150 nan 0.000 0.445 273 F N -0.319 119.604 119.950 -0.045 0.000 2.407 273 F HA 0.051 4.579 4.527 0.002 0.000 0.299 273 F C 2.592 178.382 175.800 -0.017 0.000 1.097 273 F CA 0.585 58.542 58.000 -0.071 0.000 1.422 273 F CB 0.035 38.961 39.000 -0.124 0.000 1.067 273 F HN 0.280 nan 8.300 nan 0.000 0.539 274 A N -0.125 122.835 122.820 0.234 0.000 1.929 274 A HA -0.132 4.190 4.320 0.002 0.000 0.216 274 A C 2.195 179.849 177.584 0.116 0.000 1.176 274 A CA 1.095 53.249 52.037 0.194 0.000 0.628 274 A CB -0.512 18.696 19.000 0.347 0.000 0.816 274 A HN 0.288 nan 8.150 nan 0.000 0.444 275 M N 0.542 120.206 119.600 0.107 0.000 2.132 275 M HA -0.148 4.334 4.480 0.002 0.000 0.263 275 M C 2.497 178.796 176.300 -0.001 0.000 1.065 275 M CA 1.871 57.200 55.300 0.047 0.000 1.122 275 M CB -0.478 32.136 32.600 0.024 0.000 1.365 275 M HN 0.617 nan 8.290 nan 0.000 0.411 276 S N 0.827 116.503 115.700 -0.040 0.000 2.383 276 S HA -0.053 4.418 4.470 0.002 0.000 0.227 276 S C 2.130 176.696 174.600 -0.058 0.000 1.026 276 S CA 0.982 59.140 58.200 -0.070 0.000 0.981 276 S CB -0.746 62.375 63.200 -0.131 0.000 0.818 276 S HN 0.462 nan 8.310 nan 0.000 0.472 277 A N 2.191 125.000 122.820 -0.018 0.000 1.940 277 A HA 0.164 4.486 4.320 0.002 0.000 0.219 277 A C 2.492 180.066 177.584 -0.018 0.000 1.176 277 A CA 1.933 53.955 52.037 -0.025 0.000 0.631 277 A CB -1.382 17.620 19.000 0.004 0.000 0.814 277 A HN 0.820 nan 8.150 nan 0.000 0.446 278 A N -0.764 122.055 122.820 -0.001 0.000 1.897 278 A HA 0.137 4.458 4.320 0.002 0.000 0.215 278 A C 2.109 179.701 177.584 0.013 0.000 1.181 278 A CA 1.260 53.305 52.037 0.013 0.000 0.620 278 A CB -0.425 18.589 19.000 0.024 0.000 0.821 278 A HN 0.444 nan 8.150 nan 0.000 0.443 279 L N -0.722 120.499 121.223 -0.003 0.000 2.240 279 L HA -0.046 4.296 4.340 0.002 0.000 0.211 279 L C 2.297 179.135 176.870 -0.054 0.000 1.106 279 L CA 0.286 55.122 54.840 -0.007 0.000 0.793 279 L CB -0.175 41.879 42.059 -0.007 0.000 0.927 279 L HN 0.212 nan 8.230 nan 0.000 0.446 280 V N 0.393 120.263 119.914 -0.074 0.000 2.594 280 V HA -0.206 3.915 4.120 0.002 0.000 0.253 280 V C 2.532 178.526 176.094 -0.166 0.000 1.069 280 V CA 1.842 64.076 62.300 -0.110 0.000 1.082 280 V CB -0.847 30.928 31.823 -0.080 0.000 0.680 280 V HN 0.587 nan 8.190 nan 0.000 0.469 281 G N -0.437 108.307 108.800 -0.094 0.000 2.462 281 G HA2 -0.234 3.727 3.960 0.002 0.000 0.220 281 G HA3 -0.234 3.727 3.960 0.002 0.000 0.220 281 G C 1.654 176.474 174.900 -0.134 0.000 1.121 281 G CA 1.025 46.070 45.100 -0.091 0.000 0.758 281 G HN 0.627 nan 8.290 nan 0.000 0.559 282 A N 0.213 122.960 122.820 -0.122 0.000 1.970 282 A HA 0.255 4.576 4.320 0.002 0.000 0.216 282 A C 2.398 179.842 177.584 -0.233 0.000 1.170 282 A CA 1.278 53.260 52.037 -0.092 0.000 0.645 282 A CB -0.219 18.781 19.000 -0.001 0.000 0.816 282 A HN 0.368 nan 8.150 nan 0.000 0.447 283 M N -0.259 119.043 119.600 -0.497 0.000 2.086 283 M HA -0.139 4.342 4.480 0.002 0.000 0.261 283 M C 2.541 178.391 176.300 -0.750 0.000 1.067 283 M CA 1.616 56.346 55.300 -0.950 0.000 1.116 283 M CB -0.417 31.423 32.600 -1.266 0.000 1.348 283 M HN 0.444 nan 8.290 nan 0.000 0.407 284 A N 0.604 122.919 122.820 -0.843 0.000 1.877 284 A HA -0.142 4.179 4.320 0.002 0.000 0.216 284 A C 2.085 179.560 177.584 -0.182 0.000 1.186 284 A CA 1.566 53.221 52.037 -0.636 0.000 0.620 284 A CB -1.041 17.722 19.000 -0.395 0.000 0.822 284 A HN 0.478 nan 8.150 nan 0.000 0.443 285 I N -0.251 120.233 120.570 -0.143 0.000 2.335 285 I HA -0.234 3.937 4.170 0.002 0.000 0.251 285 I C 2.506 178.632 176.117 0.016 0.000 1.129 285 I CA 1.131 62.400 61.300 -0.051 0.000 1.402 285 I CB -0.386 37.583 38.000 -0.051 0.000 1.069 285 I HN 0.418 nan 8.210 nan 0.000 0.424 286 G N -0.326 108.499 108.800 0.040 0.000 2.411 286 G HA2 -0.131 3.830 3.960 0.002 0.000 0.213 286 G HA3 -0.131 3.830 3.960 0.002 0.000 0.213 286 G C 1.635 176.639 174.900 0.173 0.000 1.166 286 G CA 0.836 46.021 45.100 0.142 0.000 0.802 286 G HN 0.230 nan 8.290 nan 0.000 0.533 287 T N 1.851 116.530 114.554 0.209 0.000 2.684 287 T HA -0.044 4.307 4.350 0.002 0.000 0.267 287 T C 2.790 177.591 174.700 0.168 0.000 1.036 287 T CA 1.644 63.887 62.100 0.238 0.000 1.148 287 T CB -0.346 68.772 68.868 0.417 0.000 0.863 287 T HN 0.334 nan 8.240 nan 0.000 0.436 288 A N 1.189 124.098 122.820 0.148 0.000 1.969 288 A HA -0.031 4.290 4.320 0.002 0.000 0.218 288 A C 2.275 179.951 177.584 0.154 0.000 1.169 288 A CA 1.559 53.675 52.037 0.132 0.000 0.635 288 A CB -0.498 18.549 19.000 0.078 0.000 0.810 288 A HN 0.409 nan 8.150 nan 0.000 0.445 289 R N -0.401 120.182 120.500 0.138 0.000 2.075 289 R HA -0.038 4.303 4.340 0.002 0.000 0.232 289 R C 2.339 178.743 176.300 0.174 0.000 1.126 289 R CA 1.287 57.497 56.100 0.184 0.000 0.963 289 R CB -0.410 29.971 30.300 0.136 0.000 0.858 289 R HN 0.420 nan 8.270 nan 0.000 0.435 290 A N 1.036 123.922 122.820 0.109 0.000 1.873 290 A HA -0.229 4.092 4.320 0.002 0.000 0.218 290 A C 2.386 179.969 177.584 -0.001 0.000 1.193 290 A CA 2.120 54.178 52.037 0.035 0.000 0.629 290 A CB -1.139 17.866 19.000 0.009 0.000 0.826 290 A HN 0.555 nan 8.150 nan 0.000 0.447 291 A N -1.004 121.848 122.820 0.054 0.000 1.851 291 A HA -0.099 4.222 4.320 0.002 0.000 0.216 291 A C 2.099 179.836 177.584 0.255 0.000 1.195 291 A CA 1.935 54.057 52.037 0.143 0.000 0.622 291 A CB -0.981 18.183 19.000 0.273 0.000 0.831 291 A HN 0.939 nan 8.150 nan 0.000 0.444 292 F N 0.944 120.962 119.950 0.114 0.000 2.063 292 F HA -0.238 4.291 4.527 0.002 0.000 0.298 292 F C 2.126 177.983 175.800 0.094 0.000 1.109 292 F CA 2.489 60.550 58.000 0.101 0.000 1.212 292 F CB -0.546 38.491 39.000 0.061 0.000 0.973 292 F HN 0.406 nan 8.300 nan 0.000 0.480 293 E N -0.241 119.884 120.200 -0.126 0.000 2.072 293 E HA -0.262 4.089 4.350 0.002 0.000 0.191 293 E C 2.193 178.688 176.600 -0.175 0.000 0.985 293 E CA 1.320 57.562 56.400 -0.264 0.000 0.801 293 E CB -0.288 29.378 29.700 -0.057 0.000 0.750 293 E HN 0.631 nan 8.360 nan 0.000 0.452 294 E N 0.284 120.427 120.200 -0.094 0.000 2.110 294 E HA -0.196 4.155 4.350 0.002 0.000 0.193 294 E C 1.866 178.522 176.600 0.093 0.000 0.988 294 E CA 1.101 57.466 56.400 -0.058 0.000 0.804 294 E CB -0.021 29.528 29.700 -0.250 0.000 0.745 294 E HN 0.236 nan 8.360 nan 0.000 0.458 295 A N 0.544 123.460 122.820 0.159 0.000 1.929 295 A HA -0.073 4.248 4.320 0.002 0.000 0.216 295 A C 2.069 179.688 177.584 0.058 0.000 1.176 295 A CA 0.913 53.063 52.037 0.188 0.000 0.628 295 A CB -0.472 18.636 19.000 0.180 0.000 0.816 295 A HN 0.378 nan 8.150 nan 0.000 0.444 296 L N -0.187 120.934 121.223 -0.169 0.000 2.056 296 L HA -0.069 4.272 4.340 0.002 0.000 0.207 296 L C 2.312 179.114 176.870 -0.112 0.000 1.078 296 L CA 1.666 56.361 54.840 -0.242 0.000 0.749 296 L CB -0.505 41.185 42.059 -0.616 0.000 0.901 296 L HN 0.132 nan 8.230 nan 0.000 0.433 297 V N -0.456 119.409 119.914 -0.083 0.000 2.220 297 V HA -0.338 3.783 4.120 0.002 0.000 0.246 297 V C 2.319 178.420 176.094 0.011 0.000 1.049 297 V CA 2.338 64.615 62.300 -0.039 0.000 1.003 297 V CB -0.842 30.969 31.823 -0.020 0.000 0.634 297 V HN 0.521 nan 8.190 nan 0.000 0.444 298 F N 1.266 121.183 119.950 -0.055 0.000 2.063 298 F HA -0.346 4.182 4.527 0.002 0.000 0.298 298 F C 2.267 178.037 175.800 -0.049 0.000 1.105 298 F CA 2.069 60.054 58.000 -0.025 0.000 1.215 298 F CB -0.565 38.457 39.000 0.036 0.000 0.972 298 F HN 0.106 nan 8.300 nan 0.000 0.483 299 A N -0.869 122.027 122.820 0.128 0.000 2.070 299 A HA -0.172 4.149 4.320 0.002 0.000 0.220 299 A C 1.996 179.517 177.584 -0.104 0.000 1.159 299 A CA 1.751 53.814 52.037 0.043 0.000 0.656 299 A CB -0.508 18.539 19.000 0.079 0.000 0.800 299 A HN 0.534 nan 8.150 nan 0.000 0.453 300 K N -0.974 119.303 120.400 -0.205 0.000 2.374 300 K HA 0.179 4.500 4.320 0.002 0.000 0.202 300 K C 0.870 177.023 176.600 -0.745 0.000 1.040 300 K CA 0.595 56.662 56.287 -0.367 0.000 1.085 300 K CB 0.649 33.022 32.500 -0.211 0.000 0.873 300 K HN 0.376 nan 8.250 nan 0.000 0.539 301 S N -0.068 115.303 115.700 -0.549 0.000 2.559 301 S HA 0.109 4.580 4.470 0.002 0.000 0.226 301 S C -0.074 174.311 174.600 -0.359 0.000 1.030 301 S CA -0.284 57.636 58.200 -0.466 0.000 0.956 301 S CB 0.741 63.779 63.200 -0.270 0.000 0.900 301 S HN 0.149 nan 8.310 nan 0.000 0.510 302 D N 1.736 121.902 120.400 -0.390 0.000 2.375 302 D HA 0.331 4.973 4.640 0.002 0.000 0.247 302 D C 0.341 176.587 176.300 -0.090 0.000 1.061 302 D CA 0.086 53.869 54.000 -0.362 0.000 0.834 302 D CB 2.190 42.413 40.800 -0.962 0.000 1.247 302 D HN 0.197 nan 8.370 nan 0.000 0.489 303 T N -0.257 114.287 114.554 -0.016 0.000 3.014 303 T HA 0.050 4.401 4.350 0.002 0.000 0.250 303 T C 0.840 175.570 174.700 0.050 0.000 1.060 303 T CA -0.192 61.929 62.100 0.036 0.000 1.040 303 T CB 0.295 69.167 68.868 0.008 0.000 0.971 303 T HN 0.468 nan 8.240 nan 0.000 0.497 304 R N 1.100 121.609 120.500 0.015 0.000 3.264 304 R HA -0.163 4.178 4.340 0.002 0.000 0.251 304 R C 1.292 177.621 176.300 0.049 0.000 0.971 304 R CA 0.683 56.814 56.100 0.052 0.000 0.658 304 R CB -2.658 27.703 30.300 0.103 0.000 1.095 304 R HN 1.091 nan 8.270 nan 0.000 0.443 305 G N -1.830 106.987 108.800 0.030 0.000 2.175 305 G HA2 -0.339 3.623 3.960 0.002 0.000 0.265 305 G HA3 -0.339 3.623 3.960 0.002 0.000 0.265 305 G C 0.659 175.575 174.900 0.026 0.000 0.979 305 G CA 0.981 46.095 45.100 0.023 0.000 0.663 305 G HN 0.883 nan 8.290 nan 0.000 0.533 306 G N -0.779 108.047 108.800 0.043 0.000 2.525 306 G HA2 0.588 4.549 3.960 0.002 0.000 0.287 306 G HA3 0.588 4.549 3.960 0.002 0.000 0.287 306 G C 1.140 176.050 174.900 0.016 0.000 1.350 306 G CA 0.876 46.009 45.100 0.054 0.000 1.039 306 G HN 1.236 nan 8.290 nan 0.000 0.513 307 S N -1.931 113.773 115.700 0.007 0.000 2.540 307 S HA 0.210 4.682 4.470 0.002 0.000 0.218 307 S C 0.561 175.103 174.600 -0.096 0.000 0.977 307 S CA -0.064 58.114 58.200 -0.038 0.000 0.918 307 S CB -0.149 63.035 63.200 -0.027 0.000 0.806 307 S HN 0.734 nan 8.310 nan 0.000 0.496 308 K N 0.472 120.811 120.400 -0.102 0.000 2.426 308 K HA 0.443 4.764 4.320 0.002 0.000 0.251 308 K C -1.277 175.207 176.600 -0.193 0.000 0.941 308 K CA -0.903 55.257 56.287 -0.211 0.000 0.808 308 K CB 0.714 33.098 32.500 -0.194 0.000 1.265 308 K HN -0.002 nan 8.250 nan 0.000 0.432 309 H N 2.318 121.308 119.070 -0.134 0.000 3.064 309 H HA -0.046 4.511 4.556 0.002 0.000 0.329 309 H C 1.386 176.587 175.328 -0.212 0.000 1.020 309 H CA 0.418 56.381 56.048 -0.142 0.000 1.402 309 H CB 0.420 30.113 29.762 -0.116 0.000 1.379 309 H HN 0.775 nan 8.280 nan 0.000 0.594 310 I N 0.416 120.991 120.570 0.007 0.000 2.567 310 I HA -0.138 4.034 4.170 0.002 0.000 0.257 310 I C 2.175 178.286 176.117 -0.009 0.000 1.184 310 I CA 1.154 62.469 61.300 0.025 0.000 1.451 310 I CB -0.199 37.939 38.000 0.230 0.000 1.089 310 I HN 0.487 nan 8.210 nan 0.000 0.441 311 I N 1.266 121.838 120.570 0.003 0.000 2.850 311 I HA -0.218 3.953 4.170 0.002 0.000 0.266 311 I C 2.060 178.160 176.117 -0.027 0.000 1.257 311 I CA 1.202 62.511 61.300 0.016 0.000 1.465 311 I CB -0.006 38.005 38.000 0.019 0.000 1.091 311 I HN 0.287 nan 8.210 nan 0.000 0.467 312 E N 0.039 120.158 120.200 -0.135 0.000 2.358 312 E HA -0.062 4.289 4.350 0.002 0.000 0.195 312 E C 0.161 176.663 176.600 -0.163 0.000 1.010 312 E CA 0.412 56.709 56.400 -0.171 0.000 0.856 312 E CB 0.001 29.562 29.700 -0.231 0.000 0.795 312 E HN 0.430 nan 8.360 nan 0.000 0.504 313 H N 0.935 120.026 119.070 0.036 0.000 2.723 313 H HA 0.121 4.679 4.556 0.002 0.000 0.294 313 H C 0.935 176.281 175.328 0.030 0.000 1.079 313 H CA -0.013 56.053 56.048 0.029 0.000 1.411 313 H CB 1.026 30.806 29.762 0.030 0.000 1.439 313 H HN 0.215 nan 8.280 nan 0.000 0.474 314 Q N 2.024 121.907 119.800 0.137 0.000 2.096 314 Q HA -0.171 4.171 4.340 0.002 0.000 0.208 314 Q C 1.805 177.853 176.000 0.080 0.000 0.993 314 Q CA 1.971 57.825 55.803 0.084 0.000 0.862 314 Q CB 0.035 28.809 28.738 0.061 0.000 0.915 314 Q HN 0.527 nan 8.270 nan 0.000 0.416 315 S N 0.178 115.926 115.700 0.081 0.000 2.370 315 S HA -0.120 4.351 4.470 0.002 0.000 0.226 315 S C 2.138 176.782 174.600 0.073 0.000 1.033 315 S CA 1.195 59.431 58.200 0.060 0.000 1.011 315 S CB -0.195 63.026 63.200 0.036 0.000 0.852 315 S HN 0.163 nan 8.310 nan 0.000 0.457 316 V N 1.920 121.899 119.914 0.109 0.000 2.270 316 V HA -0.173 3.948 4.120 0.002 0.000 0.245 316 V C 2.681 178.834 176.094 0.098 0.000 1.043 316 V CA 1.693 64.060 62.300 0.111 0.000 1.014 316 V CB -1.265 30.652 31.823 0.157 0.000 0.645 316 V HN 0.534 nan 8.190 nan 0.000 0.447 317 A N -0.092 122.784 122.820 0.093 0.000 1.917 317 A HA -0.307 4.014 4.320 0.002 0.000 0.219 317 A C 1.967 179.600 177.584 0.081 0.000 1.182 317 A CA 2.262 54.349 52.037 0.084 0.000 0.633 317 A CB -0.781 18.259 19.000 0.068 0.000 0.819 317 A HN 0.549 nan 8.150 nan 0.000 0.448 318 D N -0.288 120.152 120.400 0.067 0.000 2.149 318 D HA -0.134 4.507 4.640 0.002 0.000 0.198 318 D C 1.945 178.279 176.300 0.056 0.000 0.990 318 D CA 1.147 55.179 54.000 0.053 0.000 0.839 318 D CB -0.115 40.711 40.800 0.043 0.000 0.948 318 D HN 0.180 nan 8.370 nan 0.000 0.460 319 K N 0.395 120.833 120.400 0.064 0.000 1.991 319 K HA -0.056 4.266 4.320 0.002 0.000 0.212 319 K C 2.354 179.017 176.600 0.106 0.000 1.049 319 K CA 0.620 56.949 56.287 0.069 0.000 0.932 319 K CB -0.889 31.650 32.500 0.065 0.000 0.717 319 K HN 0.260 nan 8.250 nan 0.000 0.441 320 L N 0.368 121.680 121.223 0.148 0.000 2.201 320 L HA -0.094 4.247 4.340 0.002 0.000 0.212 320 L C 2.380 179.374 176.870 0.207 0.000 1.105 320 L CA 0.648 55.646 54.840 0.264 0.000 0.775 320 L CB -0.343 41.879 42.059 0.272 0.000 0.913 320 L HN 0.093 nan 8.230 nan 0.000 0.440 321 I N -0.152 120.487 120.570 0.115 0.000 2.163 321 I HA -0.276 3.895 4.170 0.002 0.000 0.240 321 I C 2.144 178.263 176.117 0.003 0.000 1.081 321 I CA 1.225 62.557 61.300 0.055 0.000 1.353 321 I CB -0.359 37.667 38.000 0.043 0.000 1.054 321 I HN 0.228 nan 8.210 nan 0.000 0.407 322 D N 0.528 120.938 120.400 0.016 0.000 2.158 322 D HA -0.197 4.444 4.640 0.002 0.000 0.197 322 D C 2.270 178.551 176.300 -0.033 0.000 0.995 322 D CA 1.319 55.318 54.000 -0.002 0.000 0.846 322 D CB -0.490 40.319 40.800 0.014 0.000 0.941 322 D HN 0.389 nan 8.370 nan 0.000 0.456 323 C N 0.461 119.747 119.300 -0.024 0.000 2.432 323 C HA -0.117 4.344 4.460 0.002 0.000 0.277 323 C C 2.574 177.385 174.990 -0.297 0.000 1.249 323 C CA 0.596 59.564 59.018 -0.084 0.000 1.725 323 C CB -0.618 27.159 27.740 0.062 0.000 2.028 323 C HN 0.270 nan 8.230 nan 0.000 0.477 324 K N 1.494 121.622 120.400 -0.453 0.000 2.009 324 K HA -0.079 4.242 4.320 0.002 0.000 0.210 324 K C 1.621 178.042 176.600 -0.298 0.000 1.049 324 K CA 1.708 57.638 56.287 -0.596 0.000 0.929 324 K CB -0.764 31.469 32.500 -0.445 0.000 0.714 324 K HN 0.504 nan 8.250 nan 0.000 0.440 325 I N 0.743 121.211 120.570 -0.169 0.000 2.118 325 I HA -0.381 3.790 4.170 0.002 0.000 0.241 325 I C 2.454 178.528 176.117 -0.071 0.000 1.070 325 I CA 1.694 62.936 61.300 -0.097 0.000 1.327 325 I CB -0.338 37.634 38.000 -0.047 0.000 1.034 325 I HN 0.221 nan 8.210 nan 0.000 0.405 326 R N 0.487 120.943 120.500 -0.073 0.000 2.091 326 R HA -0.165 4.177 4.340 0.002 0.000 0.238 326 R C 2.303 178.557 176.300 -0.076 0.000 1.136 326 R CA 1.354 57.420 56.100 -0.056 0.000 0.959 326 R CB -0.481 29.758 30.300 -0.102 0.000 0.856 326 R HN 0.387 nan 8.270 nan 0.000 0.437 327 L N 0.117 121.253 121.223 -0.146 0.000 2.156 327 L HA -0.116 4.225 4.340 0.002 0.000 0.208 327 L C 2.481 179.262 176.870 -0.150 0.000 1.095 327 L CA 0.897 55.646 54.840 -0.151 0.000 0.770 327 L CB -0.217 41.712 42.059 -0.216 0.000 0.914 327 L HN 0.097 nan 8.230 nan 0.000 0.439 328 E N 0.219 120.322 120.200 -0.162 0.000 2.028 328 E HA -0.184 4.167 4.350 0.002 0.000 0.190 328 E C 2.197 178.712 176.600 -0.142 0.000 0.984 328 E CA 2.045 58.342 56.400 -0.173 0.000 0.800 328 E CB -0.276 29.326 29.700 -0.163 0.000 0.758 328 E HN 0.456 nan 8.360 nan 0.000 0.448 329 T N -1.831 112.685 114.554 -0.062 0.000 2.759 329 T HA -0.149 4.202 4.350 0.002 0.000 0.269 329 T C 2.188 176.919 174.700 0.052 0.000 1.042 329 T CA 1.663 63.758 62.100 -0.009 0.000 1.140 329 T CB -0.601 68.305 68.868 0.063 0.000 0.864 329 T HN 0.005 nan 8.240 nan 0.000 0.455 330 S N 1.085 116.854 115.700 0.116 0.000 2.343 330 S HA -0.044 4.427 4.470 0.002 0.000 0.219 330 S C 2.154 176.738 174.600 -0.025 0.000 1.033 330 S CA 1.210 59.481 58.200 0.119 0.000 1.014 330 S CB -0.440 62.773 63.200 0.023 0.000 0.915 330 S HN 0.549 nan 8.310 nan 0.000 0.435 331 R N 0.475 120.881 120.500 -0.156 0.000 2.080 331 R HA -0.121 4.220 4.340 0.002 0.000 0.236 331 R C 2.084 178.115 176.300 -0.447 0.000 1.137 331 R CA 1.338 57.219 56.100 -0.364 0.000 0.943 331 R CB -0.527 29.467 30.300 -0.509 0.000 0.846 331 R HN 0.237 nan 8.270 nan 0.000 0.431 332 L N 0.806 121.840 121.223 -0.315 0.000 2.021 332 L HA -0.235 4.106 4.340 0.002 0.000 0.215 332 L C 2.359 179.239 176.870 0.016 0.000 1.074 332 L CA 1.468 56.231 54.840 -0.128 0.000 0.760 332 L CB -1.046 40.962 42.059 -0.085 0.000 0.889 332 L HN 0.286 nan 8.230 nan 0.000 0.433 333 L N -1.294 119.927 121.223 -0.005 0.000 2.056 333 L HA -0.128 4.213 4.340 0.002 0.000 0.207 333 L C 2.432 179.352 176.870 0.083 0.000 1.078 333 L CA 1.331 56.190 54.840 0.032 0.000 0.749 333 L CB -0.485 41.577 42.059 0.005 0.000 0.901 333 L HN 0.030 nan 8.230 nan 0.000 0.433 334 V N -1.412 118.555 119.914 0.089 0.000 2.332 334 V HA -0.292 3.829 4.120 0.002 0.000 0.248 334 V C 2.229 178.501 176.094 0.296 0.000 1.055 334 V CA 1.971 64.365 62.300 0.156 0.000 1.038 334 V CB -0.840 31.071 31.823 0.148 0.000 0.651 334 V HN 0.539 nan 8.190 nan 0.000 0.450 335 W N 0.383 121.703 121.300 0.034 0.000 2.409 335 W HA -0.024 4.638 4.660 0.002 0.000 0.299 335 W C 2.506 179.037 176.519 0.020 0.000 1.203 335 W CA 1.123 58.489 57.345 0.035 0.000 1.298 335 W CB -0.991 28.507 29.460 0.064 0.000 1.127 335 W HN 0.170 nan 8.180 nan 0.000 0.528 336 K N 1.049 121.602 120.400 0.256 0.000 2.032 336 K HA -0.151 4.170 4.320 0.002 0.000 0.209 336 K C 2.085 178.733 176.600 0.082 0.000 1.048 336 K CA 2.345 58.709 56.287 0.129 0.000 0.927 336 K CB -0.982 31.576 32.500 0.096 0.000 0.712 336 K HN -0.063 nan 8.250 nan 0.000 0.441 337 A N 0.362 123.233 122.820 0.084 0.000 1.883 337 A HA -0.134 4.188 4.320 0.002 0.000 0.217 337 A C 2.350 179.960 177.584 0.043 0.000 1.186 337 A CA 2.355 54.419 52.037 0.046 0.000 0.624 337 A CB -1.109 17.917 19.000 0.044 0.000 0.822 337 A HN 0.305 nan 8.150 nan 0.000 0.444 338 V N -3.327 116.627 119.914 0.067 0.000 2.453 338 V HA -0.133 3.989 4.120 0.002 0.000 0.247 338 V C 2.179 178.288 176.094 0.026 0.000 1.048 338 V CA 2.607 64.935 62.300 0.046 0.000 1.049 338 V CB -1.723 30.128 31.823 0.047 0.000 0.672 338 V HN 0.376 nan 8.190 nan 0.000 0.457 339 T N 0.776 115.342 114.554 0.020 0.000 2.788 339 T HA -0.149 4.203 4.350 0.002 0.000 0.268 339 T C 1.930 176.632 174.700 0.004 0.000 1.044 339 T CA 2.412 64.511 62.100 -0.001 0.000 1.139 339 T CB -0.545 68.318 68.868 -0.008 0.000 0.867 339 T HN 0.708 nan 8.240 nan 0.000 0.454 340 T N 2.179 116.739 114.554 0.009 0.000 2.777 340 T HA 0.050 4.401 4.350 0.002 0.000 0.266 340 T C 1.928 176.638 174.700 0.016 0.000 1.040 340 T CA 0.819 62.921 62.100 0.003 0.000 1.141 340 T CB -0.391 68.471 68.868 -0.010 0.000 0.868 340 T HN 0.254 nan 8.240 nan 0.000 0.444 341 L N 0.636 121.876 121.223 0.029 0.000 2.191 341 L HA -0.077 4.264 4.340 0.002 0.000 0.212 341 L C 2.488 179.408 176.870 0.082 0.000 1.103 341 L CA 1.323 56.207 54.840 0.074 0.000 0.769 341 L CB -0.400 41.710 42.059 0.085 0.000 0.908 341 L HN 0.315 nan 8.230 nan 0.000 0.438 342 E N -1.144 119.084 120.200 0.046 0.000 2.478 342 E HA -0.072 4.279 4.350 0.002 0.000 0.194 342 E C 0.192 176.809 176.600 0.028 0.000 1.045 342 E CA -0.158 56.261 56.400 0.032 0.000 0.868 342 E CB 0.213 29.920 29.700 0.013 0.000 0.885 342 E HN 0.238 nan 8.360 nan 0.000 0.505 343 D N 1.495 121.913 120.400 0.030 0.000 2.359 343 D HA -0.012 4.629 4.640 0.002 0.000 0.250 343 D C 0.507 176.831 176.300 0.040 0.000 1.264 343 D CA 0.275 54.290 54.000 0.025 0.000 0.911 343 D CB 0.648 41.458 40.800 0.018 0.000 1.056 343 D HN 0.071 nan 8.370 nan 0.000 0.499 344 E N 2.018 122.237 120.200 0.033 0.000 2.160 344 E HA -0.207 4.144 4.350 0.002 0.000 0.195 344 E C 1.694 178.315 176.600 0.036 0.000 0.991 344 E CA 1.023 57.444 56.400 0.035 0.000 0.810 344 E CB 0.163 29.877 29.700 0.022 0.000 0.742 344 E HN 0.541 nan 8.360 nan 0.000 0.466 345 A N 0.423 123.260 122.820 0.029 0.000 2.172 345 A HA -0.007 4.314 4.320 0.002 0.000 0.216 345 A C 0.863 178.468 177.584 0.035 0.000 1.154 345 A CA 0.472 52.526 52.037 0.028 0.000 0.701 345 A CB -0.112 18.901 19.000 0.021 0.000 0.789 345 A HN 0.072 nan 8.150 nan 0.000 0.465 346 L N 0.072 121.322 121.223 0.044 0.000 2.322 346 L HA 0.326 4.667 4.340 0.002 0.000 0.279 346 L C 0.196 177.111 176.870 0.075 0.000 1.036 346 L CA -0.642 54.225 54.840 0.046 0.000 0.807 346 L CB 1.489 43.566 42.059 0.031 0.000 1.226 346 L HN 0.236 nan 8.230 nan 0.000 0.433 347 E N 1.331 121.571 120.200 0.067 0.000 2.383 347 E HA -0.099 4.253 4.350 0.002 0.000 0.264 347 E C 0.288 176.968 176.600 0.133 0.000 1.050 347 E CA 0.116 56.577 56.400 0.101 0.000 0.896 347 E CB 0.963 30.705 29.700 0.070 0.000 0.982 347 E HN 0.575 nan 8.360 nan 0.000 0.424 348 W N 3.807 125.110 121.300 0.006 0.000 2.318 348 W HA -0.285 4.376 4.660 0.002 0.000 0.313 348 W C 1.212 177.736 176.519 0.009 0.000 1.221 348 W CA 1.470 58.818 57.345 0.005 0.000 1.266 348 W CB 0.019 29.480 29.460 0.002 0.000 1.150 348 W HN 0.604 nan 8.180 nan 0.000 0.496 349 K N -0.164 120.149 120.400 -0.146 0.000 2.127 349 K HA -0.243 4.078 4.320 0.002 0.000 0.208 349 K C 1.719 178.163 176.600 -0.259 0.000 1.047 349 K CA 2.230 58.390 56.287 -0.212 0.000 0.927 349 K CB -0.562 31.915 32.500 -0.039 0.000 0.716 349 K HN 0.098 nan 8.250 nan 0.000 0.450 350 V N 1.166 120.970 119.914 -0.183 0.000 2.346 350 V HA -0.192 3.929 4.120 0.002 0.000 0.244 350 V C 1.914 177.886 176.094 -0.202 0.000 1.037 350 V CA 1.541 63.762 62.300 -0.132 0.000 1.029 350 V CB -0.313 31.473 31.823 -0.061 0.000 0.663 350 V HN 0.259 nan 8.190 nan 0.000 0.454 351 K N -0.050 120.183 120.400 -0.278 0.000 2.097 351 K HA -0.190 4.131 4.320 0.002 0.000 0.206 351 K C 2.094 178.354 176.600 -0.566 0.000 1.049 351 K CA 1.478 57.551 56.287 -0.356 0.000 0.933 351 K CB -0.379 31.930 32.500 -0.318 0.000 0.717 351 K HN 0.256 nan 8.250 nan 0.000 0.442 352 L N 1.782 122.475 121.223 -0.883 0.000 2.005 352 L HA -0.159 4.182 4.340 0.002 0.000 0.207 352 L C 2.371 179.026 176.870 -0.358 0.000 1.072 352 L CA 1.790 56.170 54.840 -0.767 0.000 0.744 352 L CB -0.447 41.111 42.059 -0.835 0.000 0.895 352 L HN 0.180 nan 8.230 nan 0.000 0.433 353 E N -0.798 119.235 120.200 -0.279 0.000 2.097 353 E HA -0.324 4.027 4.350 0.002 0.000 0.196 353 E C 2.165 178.689 176.600 -0.125 0.000 1.000 353 E CA 2.026 58.327 56.400 -0.165 0.000 0.804 353 E CB -0.167 29.471 29.700 -0.104 0.000 0.740 353 E HN 0.449 nan 8.360 nan 0.000 0.454 354 M N 0.784 120.304 119.600 -0.132 0.000 2.117 354 M HA -0.079 4.403 4.480 0.002 0.000 0.262 354 M C 2.051 178.310 176.300 -0.067 0.000 1.065 354 M CA 1.930 57.182 55.300 -0.081 0.000 1.114 354 M CB -0.635 31.922 32.600 -0.072 0.000 1.361 354 M HN 0.134 nan 8.290 nan 0.000 0.408 355 A N -0.119 122.641 122.820 -0.099 0.000 1.933 355 A HA -0.148 4.173 4.320 0.002 0.000 0.218 355 A C 2.065 179.623 177.584 -0.043 0.000 1.175 355 A CA 1.895 53.895 52.037 -0.061 0.000 0.628 355 A CB -0.599 18.359 19.000 -0.071 0.000 0.814 355 A HN 0.535 nan 8.150 nan 0.000 0.444 356 M N -0.414 119.147 119.600 -0.064 0.000 2.086 356 M HA -0.181 4.301 4.480 0.002 0.000 0.261 356 M C 2.213 178.503 176.300 -0.016 0.000 1.067 356 M CA 1.485 56.759 55.300 -0.042 0.000 1.116 356 M CB -1.739 30.824 32.600 -0.062 0.000 1.348 356 M HN 0.518 nan 8.290 nan 0.000 0.407 357 Q N -0.662 119.126 119.800 -0.020 0.000 2.173 357 Q HA -0.179 4.162 4.340 0.002 0.000 0.208 357 Q C 1.946 177.975 176.000 0.049 0.000 0.989 357 Q CA 2.175 57.982 55.803 0.007 0.000 0.872 357 Q CB -0.302 28.427 28.738 -0.014 0.000 0.909 357 Q HN 0.556 nan 8.270 nan 0.000 0.420 358 T N 0.511 115.087 114.554 0.038 0.000 2.809 358 T HA -0.078 4.273 4.350 0.002 0.000 0.260 358 T C 1.711 176.460 174.700 0.081 0.000 1.039 358 T CA 0.651 62.792 62.100 0.069 0.000 1.141 358 T CB -0.010 68.884 68.868 0.043 0.000 0.869 358 T HN 0.095 nan 8.240 nan 0.000 0.437 359 K N 1.104 121.530 120.400 0.044 0.000 2.057 359 K HA -0.013 4.308 4.320 0.002 0.000 0.207 359 K C 2.203 178.836 176.600 0.056 0.000 1.049 359 K CA 1.248 57.555 56.287 0.034 0.000 0.931 359 K CB -0.511 31.992 32.500 0.005 0.000 0.714 359 K HN 0.357 nan 8.250 nan 0.000 0.440 360 I N -0.267 120.342 120.570 0.064 0.000 2.202 360 I HA -0.281 3.890 4.170 0.002 0.000 0.242 360 I C 2.416 178.595 176.117 0.103 0.000 1.091 360 I CA 1.140 62.482 61.300 0.070 0.000 1.368 360 I CB -0.413 37.623 38.000 0.059 0.000 1.058 360 I HN 0.117 nan 8.210 nan 0.000 0.410 361 Y N 1.851 122.154 120.300 0.004 0.000 2.133 361 Y HA -0.304 4.248 4.550 0.002 0.000 0.287 361 Y C 2.955 178.859 175.900 0.006 0.000 1.134 361 Y CA 2.253 60.356 58.100 0.004 0.000 1.133 361 Y CB -0.692 37.768 38.460 -0.001 0.000 0.987 361 Y HN 0.286 nan 8.280 nan 0.000 0.502 362 T N -3.294 111.274 114.554 0.024 0.000 2.867 362 T HA -0.161 4.191 4.350 0.002 0.000 0.268 362 T C 1.779 176.424 174.700 -0.091 0.000 1.057 362 T CA 1.709 63.761 62.100 -0.081 0.000 1.136 362 T CB -1.133 67.739 68.868 0.007 0.000 0.874 362 T HN 0.542 nan 8.240 nan 0.000 0.466 363 T N -0.704 113.840 114.554 -0.016 0.000 3.009 363 T HA 0.012 4.363 4.350 0.002 0.000 0.258 363 T C 1.619 176.338 174.700 0.031 0.000 1.063 363 T CA 0.683 62.822 62.100 0.065 0.000 1.139 363 T CB -0.340 68.621 68.868 0.155 0.000 0.890 363 T HN 0.148 nan 8.240 nan 0.000 0.471 364 D N 1.246 121.628 120.400 -0.030 0.000 2.097 364 D HA -0.022 4.620 4.640 0.002 0.000 0.195 364 D C 2.221 178.454 176.300 -0.111 0.000 0.989 364 D CA 0.804 54.771 54.000 -0.054 0.000 0.827 364 D CB -0.502 40.266 40.800 -0.053 0.000 0.966 364 D HN 0.249 nan 8.370 nan 0.000 0.456 365 V N 0.871 120.635 119.914 -0.250 0.000 2.809 365 V HA -0.118 4.003 4.120 0.002 0.000 0.256 365 V C 2.231 178.231 176.094 -0.156 0.000 1.080 365 V CA 1.462 63.587 62.300 -0.291 0.000 1.102 365 V CB -0.271 31.150 31.823 -0.671 0.000 0.705 365 V HN 0.167 nan 8.190 nan 0.000 0.475 366 A N -0.621 122.141 122.820 -0.096 0.000 1.970 366 A HA -0.077 4.244 4.320 0.002 0.000 0.216 366 A C 2.309 179.917 177.584 0.040 0.000 1.170 366 A CA 1.425 53.458 52.037 -0.007 0.000 0.645 366 A CB -0.370 18.659 19.000 0.048 0.000 0.816 366 A HN 0.324 nan 8.150 nan 0.000 0.447 367 V N 0.501 120.435 119.914 0.034 0.000 2.252 367 V HA -0.334 3.788 4.120 0.002 0.000 0.249 367 V C 2.391 178.495 176.094 0.016 0.000 1.056 367 V CA 2.458 64.775 62.300 0.027 0.000 1.022 367 V CB -0.939 30.890 31.823 0.011 0.000 0.641 367 V HN 0.652 nan 8.190 nan 0.000 0.445 368 E N -1.076 119.120 120.200 -0.006 0.000 2.118 368 E HA -0.287 4.064 4.350 0.002 0.000 0.195 368 E C 2.251 178.857 176.600 0.009 0.000 0.992 368 E CA 1.655 58.051 56.400 -0.007 0.000 0.804 368 E CB -0.398 29.285 29.700 -0.029 0.000 0.741 368 E HN 0.700 nan 8.360 nan 0.000 0.458 369 C N 0.254 119.561 119.300 0.013 0.000 2.440 369 C HA -0.057 4.404 4.460 0.002 0.000 0.278 369 C C 2.625 177.671 174.990 0.092 0.000 1.295 369 C CA 0.473 59.516 59.018 0.041 0.000 1.738 369 C CB -0.623 27.130 27.740 0.022 0.000 1.987 369 C HN 0.188 nan 8.230 nan 0.000 0.492 370 V N 0.760 120.732 119.914 0.097 0.000 2.488 370 V HA -0.076 4.045 4.120 0.002 0.000 0.246 370 V C 2.249 178.398 176.094 0.091 0.000 1.046 370 V CA 1.993 64.377 62.300 0.141 0.000 1.053 370 V CB -0.495 31.409 31.823 0.136 0.000 0.679 370 V HN 0.532 nan 8.190 nan 0.000 0.458 371 I N 0.125 120.722 120.570 0.046 0.000 2.315 371 I HA -0.197 3.975 4.170 0.002 0.000 0.248 371 I C 2.199 178.306 176.117 -0.016 0.000 1.117 371 I CA 1.389 62.693 61.300 0.008 0.000 1.404 371 I CB -0.350 37.653 38.000 0.006 0.000 1.071 371 I HN 0.285 nan 8.210 nan 0.000 0.419 372 D N 0.939 121.343 120.400 0.007 0.000 2.144 372 D HA -0.133 4.509 4.640 0.002 0.000 0.199 372 D C 2.219 178.516 176.300 -0.006 0.000 0.984 372 D CA 1.432 55.436 54.000 0.006 0.000 0.834 372 D CB -0.047 40.772 40.800 0.032 0.000 0.955 372 D HN 0.339 nan 8.370 nan 0.000 0.465 373 A N 0.193 123.021 122.820 0.013 0.000 1.897 373 A HA -0.101 4.220 4.320 0.002 0.000 0.215 373 A C 2.230 179.636 177.584 -0.298 0.000 1.181 373 A CA 0.995 53.032 52.037 -0.001 0.000 0.620 373 A CB -0.443 18.681 19.000 0.207 0.000 0.821 373 A HN 0.143 nan 8.150 nan 0.000 0.443 374 M N -0.572 118.784 119.600 -0.407 0.000 2.117 374 M HA -0.173 4.309 4.480 0.002 0.000 0.262 374 M C 2.099 178.197 176.300 -0.336 0.000 1.065 374 M CA 1.693 56.638 55.300 -0.591 0.000 1.114 374 M CB -0.365 32.019 32.600 -0.360 0.000 1.361 374 M HN 0.322 nan 8.290 nan 0.000 0.408 375 K N 0.385 120.675 120.400 -0.184 0.000 2.057 375 K HA -0.081 4.240 4.320 0.002 0.000 0.207 375 K C 2.106 178.652 176.600 -0.091 0.000 1.049 375 K CA 1.466 57.685 56.287 -0.114 0.000 0.931 375 K CB -0.280 32.181 32.500 -0.065 0.000 0.714 375 K HN 0.292 nan 8.250 nan 0.000 0.440 376 A N 0.819 123.595 122.820 -0.075 0.000 1.972 376 A HA -0.098 4.223 4.320 0.002 0.000 0.219 376 A C 2.277 179.851 177.584 -0.017 0.000 1.169 376 A CA 1.283 53.312 52.037 -0.015 0.000 0.635 376 A CB -0.349 18.667 19.000 0.027 0.000 0.810 376 A HN 0.077 nan 8.150 nan 0.000 0.446 377 V N -1.478 118.333 119.914 -0.172 0.000 2.446 377 V HA 0.342 4.463 4.120 0.002 0.000 0.244 377 V C 1.647 177.609 176.094 -0.219 0.000 1.039 377 V CA 1.288 63.407 62.300 -0.302 0.000 1.045 377 V CB -1.081 30.326 31.823 -0.693 0.000 0.681 377 V HN 1.151 nan 8.190 nan 0.000 0.459 378 G N -0.895 107.778 108.800 -0.211 0.000 2.451 378 G HA2 -0.283 3.679 3.960 0.002 0.000 0.208 378 G HA3 -0.283 3.679 3.960 0.002 0.000 0.208 378 G C 0.332 175.162 174.900 -0.117 0.000 1.248 378 G CA 0.142 45.174 45.100 -0.114 0.000 0.989 378 G HN 0.089 nan 8.290 nan 0.000 0.559 379 M N 0.449 120.012 119.600 -0.062 0.000 2.146 379 M HA -0.094 4.387 4.480 0.002 0.000 0.256 379 M C 2.313 178.606 176.300 -0.012 0.000 1.075 379 M CA 2.995 58.272 55.300 -0.039 0.000 1.082 379 M CB -0.666 31.927 32.600 -0.011 0.000 1.355 379 M HN 0.583 nan 8.290 nan 0.000 0.402 380 K N -0.800 119.569 120.400 -0.051 0.000 2.147 380 K HA -0.112 4.210 4.320 0.002 0.000 0.205 380 K C 1.798 178.368 176.600 -0.050 0.000 1.049 380 K CA 1.553 57.810 56.287 -0.049 0.000 0.936 380 K CB -0.297 32.142 32.500 -0.102 0.000 0.722 380 K HN 0.604 nan 8.250 nan 0.000 0.446 381 S N -0.263 115.347 115.700 -0.150 0.000 2.500 381 S HA -0.176 4.295 4.470 0.002 0.000 0.239 381 S C 1.634 176.282 174.600 0.081 0.000 0.989 381 S CA 0.731 58.847 58.200 -0.141 0.000 0.951 381 S CB -0.311 62.502 63.200 -0.645 0.000 0.759 381 S HN 0.347 nan 8.310 nan 0.000 0.523 382 Y N 2.231 122.501 120.300 -0.050 0.000 2.500 382 Y HA 0.574 5.126 4.550 0.002 0.000 0.270 382 Y C 1.033 176.936 175.900 0.006 0.000 1.134 382 Y CA -0.594 57.494 58.100 -0.021 0.000 1.293 382 Y CB -0.255 38.182 38.460 -0.038 0.000 1.063 382 Y HN 0.410 nan 8.280 nan 0.000 0.534 383 A N 0.358 123.198 122.820 0.034 0.000 2.306 383 A HA 0.336 4.658 4.320 0.002 0.000 0.314 383 A C 0.678 178.251 177.584 -0.017 0.000 1.164 383 A CA -0.671 51.362 52.037 -0.006 0.000 0.822 383 A CB 0.661 19.683 19.000 0.037 0.000 1.130 383 A HN 0.348 nan 8.150 nan 0.000 0.496 384 K N 0.830 121.205 120.400 -0.042 0.000 2.591 384 K HA -0.014 4.308 4.320 0.002 0.000 0.197 384 K C -0.125 176.459 176.600 -0.026 0.000 1.026 384 K CA 0.662 56.924 56.287 -0.042 0.000 1.127 384 K CB 0.159 32.627 32.500 -0.053 0.000 0.871 384 K HN 0.788 nan 8.250 nan 0.000 0.507 385 D N -0.448 119.947 120.400 -0.008 0.000 2.369 385 D HA 0.009 4.650 4.640 0.002 0.000 0.211 385 D C 0.571 176.869 176.300 -0.003 0.000 1.077 385 D CA 0.038 54.034 54.000 -0.007 0.000 0.842 385 D CB 0.310 41.114 40.800 0.007 0.000 0.947 385 D HN 0.053 nan 8.370 nan 0.000 0.509 386 M N 0.328 119.932 119.600 0.008 0.000 2.706 386 M HA 0.227 4.709 4.480 0.002 0.000 0.304 386 M C 1.023 177.272 176.300 -0.086 0.000 1.217 386 M CA -0.584 54.711 55.300 -0.009 0.000 0.922 386 M CB 2.140 34.822 32.600 0.136 0.000 1.637 386 M HN -0.154 nan 8.290 nan 0.000 0.492 387 S N -0.623 114.914 115.700 -0.270 0.000 2.548 387 S HA 0.064 4.535 4.470 0.002 0.000 0.215 387 S C 1.299 175.745 174.600 -0.256 0.000 0.976 387 S CA 0.074 58.114 58.200 -0.267 0.000 0.908 387 S CB -0.442 62.598 63.200 -0.267 0.000 0.781 387 S HN 0.585 nan 8.310 nan 0.000 0.519 388 F N 2.841 122.759 119.950 -0.052 0.000 2.091 388 F HA 0.062 4.590 4.527 0.002 0.000 0.299 388 F C -0.525 175.240 175.800 -0.058 0.000 1.103 388 F CA 0.656 58.627 58.000 -0.047 0.000 1.228 388 F CB -2.203 36.769 39.000 -0.048 0.000 0.984 388 F HN 0.224 nan 8.300 nan 0.000 0.477 389 P HA -0.192 nan 4.420 nan 0.000 0.217 389 P C 1.537 178.815 177.300 -0.037 0.000 1.148 389 P CA 1.643 64.733 63.100 -0.017 0.000 0.828 389 P CB -0.116 31.532 31.700 -0.087 0.000 0.783 390 R N 0.068 120.541 120.500 -0.045 0.000 2.055 390 R HA -0.036 4.305 4.340 0.002 0.000 0.228 390 R C 2.229 178.479 176.300 -0.082 0.000 1.143 390 R CA 1.213 57.270 56.100 -0.072 0.000 0.945 390 R CB -0.968 29.290 30.300 -0.070 0.000 0.841 390 R HN 0.093 nan 8.270 nan 0.000 0.429 391 L N 1.254 122.445 121.223 -0.054 0.000 2.089 391 L HA -0.233 4.108 4.340 0.002 0.000 0.213 391 L C 2.572 179.440 176.870 -0.004 0.000 1.079 391 L CA 0.864 55.694 54.840 -0.017 0.000 0.758 391 L CB -0.716 41.352 42.059 0.015 0.000 0.891 391 L HN 0.304 nan 8.230 nan 0.000 0.433 392 L N 0.128 121.361 121.223 0.016 0.000 2.005 392 L HA -0.131 4.210 4.340 0.002 0.000 0.207 392 L C 2.333 179.174 176.870 -0.049 0.000 1.072 392 L CA 1.762 56.610 54.840 0.014 0.000 0.744 392 L CB -0.795 41.288 42.059 0.040 0.000 0.895 392 L HN 0.209 nan 8.230 nan 0.000 0.433 393 N N -0.088 118.567 118.700 -0.075 0.000 2.166 393 N HA -0.208 4.534 4.740 0.002 0.000 0.186 393 N C 1.679 177.067 175.510 -0.204 0.000 1.019 393 N CA 1.700 54.681 53.050 -0.115 0.000 0.856 393 N CB -0.115 38.310 38.487 -0.104 0.000 0.993 393 N HN 0.583 nan 8.380 nan 0.000 0.426 394 E N 0.592 120.630 120.200 -0.270 0.000 2.047 394 E HA -0.093 4.258 4.350 0.002 0.000 0.191 394 E C 1.977 178.292 176.600 -0.475 0.000 0.987 394 E CA 0.611 56.730 56.400 -0.467 0.000 0.799 394 E CB -0.094 29.316 29.700 -0.484 0.000 0.752 394 E HN 0.003 nan 8.360 nan 0.000 0.449 395 V N 1.021 120.760 119.914 -0.292 0.000 2.490 395 V HA -0.212 3.909 4.120 0.002 0.000 0.250 395 V C 1.935 177.822 176.094 -0.345 0.000 1.061 395 V CA 1.261 63.395 62.300 -0.277 0.000 1.064 395 V CB -0.143 31.709 31.823 0.048 0.000 0.670 395 V HN 0.344 nan 8.190 nan 0.000 0.461 396 M N -1.681 117.766 119.600 -0.254 0.000 2.562 396 M HA -0.082 4.400 4.480 0.002 0.000 0.257 396 M C 2.214 178.378 176.300 -0.227 0.000 1.099 396 M CA 1.139 56.337 55.300 -0.171 0.000 1.099 396 M CB -1.800 30.737 32.600 -0.105 0.000 1.427 396 M HN 0.620 nan 8.290 nan 0.000 0.489 397 C N 0.397 119.459 119.300 -0.397 0.000 2.429 397 C HA -0.220 4.241 4.460 0.002 0.000 0.277 397 C C 2.545 177.287 174.990 -0.414 0.000 1.262 397 C CA 0.906 59.638 59.018 -0.478 0.000 1.733 397 C CB -1.018 26.311 27.740 -0.686 0.000 2.010 397 C HN 0.517 nan 8.230 nan 0.000 0.483 398 Y N 1.852 122.035 120.300 -0.195 0.000 2.128 398 Y HA -0.026 4.525 4.550 0.002 0.000 0.284 398 Y C 0.009 176.025 175.900 0.193 0.000 1.154 398 Y CA 1.566 59.682 58.100 0.026 0.000 1.149 398 Y CB -2.521 35.959 38.460 0.033 0.000 0.976 398 Y HN 0.357 nan 8.280 nan 0.000 0.505 399 P HA -0.088 nan 4.420 nan 0.000 0.226 399 P C 1.335 178.690 177.300 0.091 0.000 1.153 399 P CA 1.432 64.603 63.100 0.119 0.000 0.777 399 P CB -0.030 31.701 31.700 0.051 0.000 0.794 400 L N -2.380 118.895 121.223 0.088 0.000 2.221 400 L HA 0.149 4.490 4.340 0.002 0.000 0.202 400 L C 1.587 178.491 176.870 0.057 0.000 1.074 400 L CA 0.176 55.025 54.840 0.015 0.000 0.795 400 L CB -0.524 41.496 42.059 -0.065 0.000 0.960 400 L HN 0.000 nan 8.230 nan 0.000 0.458 401 F N -0.148 119.718 119.950 -0.141 0.000 2.348 401 F HA 0.364 4.893 4.527 0.002 0.000 0.308 401 F C 0.928 176.682 175.800 -0.078 0.000 1.175 401 F CA -0.889 57.017 58.000 -0.157 0.000 1.080 401 F CB 0.564 39.473 39.000 -0.151 0.000 1.341 401 F HN -0.075 nan 8.300 nan 0.000 0.518 402 E N 1.004 120.756 120.200 -0.746 0.000 2.476 402 E HA -0.101 4.250 4.350 0.002 0.000 0.251 402 E C -0.172 176.241 176.600 -0.312 0.000 1.130 402 E CA 1.054 57.061 56.400 -0.654 0.000 0.736 402 E CB -1.643 27.399 29.700 -1.096 0.000 1.298 402 E HN 1.714 nan 8.360 nan 0.000 0.400 403 G N -1.456 107.178 108.800 -0.277 0.000 3.450 403 G HA2 0.197 4.158 3.960 0.002 0.000 0.668 403 G HA3 0.197 4.158 3.960 0.002 0.000 0.668 403 G C 0.497 175.317 174.900 -0.133 0.000 0.941 403 G CA 0.244 45.206 45.100 -0.230 0.000 0.766 403 G HN 0.972 nan 8.290 nan 0.000 0.451 404 G N 1.289 110.025 108.800 -0.105 0.000 2.636 404 G HA2 0.405 4.366 3.960 0.002 0.000 0.246 404 G HA3 0.405 4.366 3.960 0.002 0.000 0.246 404 G C 0.980 175.858 174.900 -0.036 0.000 1.216 404 G CA 0.198 45.264 45.100 -0.055 0.000 0.854 404 G HN 0.665 nan 8.290 nan 0.000 0.572 405 N N -0.173 118.519 118.700 -0.012 0.000 2.250 405 N HA -0.082 4.660 4.740 0.002 0.000 0.181 405 N C 2.187 177.690 175.510 -0.010 0.000 1.017 405 N CA 0.436 53.483 53.050 -0.005 0.000 0.866 405 N CB -0.027 38.467 38.487 0.012 0.000 0.985 405 N HN 0.364 nan 8.380 nan 0.000 0.429 406 I N 0.278 120.840 120.570 -0.012 0.000 2.233 406 I HA -0.020 4.151 4.170 0.002 0.000 0.243 406 I C 2.301 178.410 176.117 -0.014 0.000 1.093 406 I CA 1.126 62.419 61.300 -0.012 0.000 1.380 406 I CB -1.617 36.377 38.000 -0.011 0.000 1.067 406 I HN 0.074 nan 8.210 nan 0.000 0.413 407 G N -0.041 108.748 108.800 -0.018 0.000 2.426 407 G HA2 0.069 4.030 3.960 0.002 0.000 0.214 407 G HA3 0.069 4.030 3.960 0.002 0.000 0.214 407 G C 1.725 176.619 174.900 -0.009 0.000 1.156 407 G CA 0.258 45.350 45.100 -0.013 0.000 0.802 407 G HN 0.259 nan 8.290 nan 0.000 0.534 408 L N -1.286 119.924 121.223 -0.022 0.000 2.777 408 L HA 0.301 4.642 4.340 0.002 0.000 0.172 408 L C 2.825 179.681 176.870 -0.023 0.000 1.179 408 L CA -0.273 54.555 54.840 -0.019 0.000 0.859 408 L CB 0.015 42.040 42.059 -0.057 0.000 1.269 408 L HN -0.158 nan 8.230 nan 0.000 0.511 409 R N 0.553 121.033 120.500 -0.033 0.000 2.096 409 R HA -0.052 4.289 4.340 0.002 0.000 0.235 409 R C 2.139 178.421 176.300 -0.029 0.000 1.127 409 R CA 1.141 57.223 56.100 -0.030 0.000 0.968 409 R CB -0.652 29.632 30.300 -0.027 0.000 0.861 409 R HN 0.313 nan 8.270 nan 0.000 0.440 410 R N 0.113 120.598 120.500 -0.025 0.000 2.090 410 R HA -0.012 4.330 4.340 0.002 0.000 0.228 410 R C 2.242 178.517 176.300 -0.041 0.000 1.110 410 R CA 0.955 57.037 56.100 -0.029 0.000 0.973 410 R CB -0.067 30.221 30.300 -0.020 0.000 0.869 410 R HN -0.027 nan 8.270 nan 0.000 0.440 411 R N 0.683 121.162 120.500 -0.034 0.000 2.075 411 R HA -0.063 4.279 4.340 0.002 0.000 0.232 411 R C 2.174 178.446 176.300 -0.045 0.000 1.126 411 R CA 1.393 57.472 56.100 -0.036 0.000 0.963 411 R CB -0.340 29.948 30.300 -0.020 0.000 0.858 411 R HN 0.284 nan 8.270 nan 0.000 0.435 412 Q N -0.569 119.209 119.800 -0.037 0.000 2.061 412 Q HA -0.173 4.168 4.340 0.002 0.000 0.204 412 Q C 2.105 178.058 176.000 -0.079 0.000 0.984 412 Q CA 1.892 57.670 55.803 -0.041 0.000 0.846 412 Q CB -0.161 28.565 28.738 -0.019 0.000 0.902 412 Q HN 0.316 nan 8.270 nan 0.000 0.421 413 M N 0.330 119.876 119.600 -0.089 0.000 2.099 413 M HA -0.254 4.227 4.480 0.002 0.000 0.262 413 M C 2.285 178.484 176.300 -0.168 0.000 1.067 413 M CA 1.568 56.792 55.300 -0.127 0.000 1.124 413 M CB -0.033 32.507 32.600 -0.100 0.000 1.353 413 M HN 0.166 nan 8.290 nan 0.000 0.410 414 Q N 0.197 119.919 119.800 -0.130 0.000 2.112 414 Q HA -0.285 4.056 4.340 0.002 0.000 0.206 414 Q C 2.098 178.004 176.000 -0.158 0.000 0.987 414 Q CA 2.862 58.582 55.803 -0.138 0.000 0.858 414 Q CB -0.114 28.570 28.738 -0.090 0.000 0.905 414 Q HN 0.648 nan 8.270 nan 0.000 0.420 415 R N -0.381 120.042 120.500 -0.128 0.000 2.115 415 R HA -0.035 4.306 4.340 0.002 0.000 0.230 415 R C 2.149 178.356 176.300 -0.155 0.000 1.111 415 R CA 1.417 57.447 56.100 -0.118 0.000 0.976 415 R CB -1.314 28.940 30.300 -0.078 0.000 0.870 415 R HN 0.236 nan 8.270 nan 0.000 0.445 416 V N 1.143 120.939 119.914 -0.197 0.000 2.307 416 V HA -0.263 3.858 4.120 0.002 0.000 0.245 416 V C 2.691 178.475 176.094 -0.518 0.000 1.045 416 V CA 2.245 64.392 62.300 -0.254 0.000 1.024 416 V CB -0.493 31.195 31.823 -0.224 0.000 0.651 416 V HN 0.560 nan 8.190 nan 0.000 0.449 417 M N 0.147 119.320 119.600 -0.713 0.000 2.149 417 M HA -0.162 4.319 4.480 0.002 0.000 0.261 417 M C 2.319 178.286 176.300 -0.556 0.000 1.064 417 M CA 2.122 56.754 55.300 -1.114 0.000 1.102 417 M CB -0.641 31.546 32.600 -0.689 0.000 1.369 417 M HN 0.387 nan 8.290 nan 0.000 0.408 418 A N 0.611 123.252 122.820 -0.298 0.000 2.070 418 A HA 0.047 4.368 4.320 0.002 0.000 0.220 418 A C 1.162 178.690 177.584 -0.093 0.000 1.159 418 A CA 0.495 52.442 52.037 -0.149 0.000 0.656 418 A CB -0.819 18.115 19.000 -0.109 0.000 0.800 418 A HN 0.381 nan 8.150 nan 0.000 0.453 419 L N 0.204 121.366 121.223 -0.101 0.000 2.525 419 L HA -0.028 4.313 4.340 0.002 0.000 0.278 419 L C 1.595 178.482 176.870 0.030 0.000 1.218 419 L CA -0.134 54.691 54.840 -0.026 0.000 0.878 419 L CB 0.280 42.333 42.059 -0.010 0.000 1.127 419 L HN 0.473 nan 8.230 nan 0.000 0.492 420 E N 1.548 121.763 120.200 0.024 0.000 2.085 420 E HA -0.238 4.113 4.350 0.002 0.000 0.194 420 E C 0.769 177.400 176.600 0.051 0.000 0.994 420 E CA 1.779 58.199 56.400 0.034 0.000 0.801 420 E CB 0.199 29.910 29.700 0.018 0.000 0.743 420 E HN 0.850 nan 8.360 nan 0.000 0.453 421 D N -1.009 119.422 120.400 0.052 0.000 2.370 421 D HA -0.103 4.538 4.640 0.002 0.000 0.230 421 D C -0.082 176.260 176.300 0.070 0.000 1.143 421 D CA -0.422 53.606 54.000 0.046 0.000 0.834 421 D CB -1.083 39.734 40.800 0.029 0.000 0.944 421 D HN 0.235 nan 8.370 nan 0.000 0.504 422 Y N 1.656 121.925 120.300 -0.051 0.000 2.805 422 Y HA -0.020 4.532 4.550 0.002 0.000 0.331 422 Y C -0.112 175.733 175.900 -0.092 0.000 1.241 422 Y CA 0.190 58.241 58.100 -0.080 0.000 1.546 422 Y CB 0.451 38.854 38.460 -0.095 0.000 1.248 422 Y HN -0.040 nan 8.280 nan 0.000 0.559 423 E N 9.223 129.142 120.200 -0.468 0.000 2.183 423 E HA 0.135 4.486 4.350 0.002 0.000 0.250 423 E C -1.802 174.279 176.600 -0.866 0.000 0.901 423 E CA -2.014 54.057 56.400 -0.547 0.000 0.741 423 E CB 1.058 30.630 29.700 -0.213 0.000 1.182 423 E HN 0.599 nan 8.360 nan 0.000 0.425 424 P HA -0.179 nan 4.420 nan 0.000 0.217 424 P C 0.158 176.836 177.300 -1.038 0.000 1.148 424 P CA 1.403 63.673 63.100 -1.382 0.000 0.834 424 P CB 0.088 30.812 31.700 -1.627 0.000 0.783 425 W N -1.580 119.643 121.300 -0.127 0.000 3.005 425 W HA 0.572 5.234 4.660 0.002 0.000 0.374 425 W C 2.123 178.624 176.519 -0.030 0.000 1.076 425 W CA -0.063 57.264 57.345 -0.031 0.000 1.794 425 W CB -0.684 28.852 29.460 0.127 0.000 1.113 425 W HN -0.136 nan 8.180 nan 0.000 0.584 426 A N 1.503 124.345 122.820 0.037 0.000 1.954 426 A HA -0.276 4.046 4.320 0.002 0.000 0.222 426 A C 2.175 179.782 177.584 0.037 0.000 1.199 426 A CA 2.775 54.832 52.037 0.033 0.000 0.657 426 A CB -0.964 18.023 19.000 -0.022 0.000 0.823 426 A HN 0.309 nan 8.150 nan 0.000 0.463 427 A N -2.333 120.498 122.820 0.019 0.000 2.119 427 A HA 0.115 4.436 4.320 0.002 0.000 0.217 427 A C 2.110 179.679 177.584 -0.025 0.000 1.153 427 A CA 2.034 54.070 52.037 -0.001 0.000 0.692 427 A CB -0.477 18.518 19.000 -0.010 0.000 0.799 427 A HN 0.475 nan 8.150 nan 0.000 0.458 428 T N -2.725 111.801 114.554 -0.046 0.000 3.087 428 T HA 0.133 4.485 4.350 0.002 0.000 0.237 428 T C 1.198 175.732 174.700 -0.276 0.000 0.990 428 T CA 0.766 62.716 62.100 -0.251 0.000 1.160 428 T CB -0.157 68.405 68.868 -0.509 0.000 0.923 428 T HN 0.513 nan 8.240 nan 0.000 0.442 429 Y N 1.194 121.542 120.300 0.079 0.000 2.467 429 Y HA 0.450 5.001 4.550 0.002 0.000 0.250 429 Y C 1.536 177.458 175.900 0.038 0.000 1.155 429 Y CA -0.149 57.979 58.100 0.047 0.000 1.249 429 Y CB 0.615 39.105 38.460 0.051 0.000 1.146 429 Y HN 0.439 nan 8.280 nan 0.000 0.524 430 G N 0.493 109.382 108.800 0.149 0.000 2.760 430 G HA2 -0.202 3.760 3.960 0.002 0.000 0.246 430 G HA3 -0.202 3.760 3.960 0.002 0.000 0.246 430 G C -0.342 174.608 174.900 0.084 0.000 1.359 430 G CA -0.471 44.684 45.100 0.092 0.000 0.861 430 G HN 0.170 nan 8.290 nan 0.000 0.541 431 S N 0.000 115.731 115.700 0.052 0.000 2.498 431 S HA 0.000 4.471 4.470 0.002 0.000 0.327 431 S CA 0.000 58.222 58.200 0.036 0.000 1.107 431 S CB 0.000 63.213 63.200 0.022 0.000 0.593 431 S HN 0.000 nan 8.310 nan 0.000 0.517