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 1trb_1_A DATA FIRST_RESID 1 DATA SEQUENCE GTTKHSKLLI LGSGPAGYTA AVYAARANLQ PVLITGMEKG GQLTTTTEVE DATA SEQUENCE NWPGDPNDLT GPLLMERMHE HATKFETEII FDHINKVDLQ NRPFRLNGDN DATA SEQUENCE GEYTCDALII ATGASARYLG LPSEEAFKGR GVSACATSDG FFYRNQKVAV DATA SEQUENCE IGGGNTAVEE ALYLSNIASE VHLIHRRDGF RAEKILIKRL MDKVENGNII DATA SEQUENCE LHTNRTLEEV TGDQMGVTGV RLRDTQNSDN IESLDVAGLF VAIGHSPNTA DATA SEQUENCE IFEGQLELEN GYIKVQSGIH GNATQTSIPG VFAAGDVMDH IYRQAITSAG DATA SEQUENCE TGCMAALDAE RYLDGL 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.880 174.900 -0.034 0.000 0.946 1 G CA 0.000 45.085 45.100 -0.024 0.000 0.502 2 T N 0.960 115.482 114.554 -0.053 0.000 2.909 2 T HA 0.653 5.003 4.350 0.000 0.000 0.289 2 T C -0.122 174.512 174.700 -0.111 0.000 1.005 2 T CA 0.259 62.319 62.100 -0.068 0.000 1.084 2 T CB 0.974 69.803 68.868 -0.065 0.000 0.975 2 T HN 0.534 nan 8.240 nan 0.000 0.509 3 T N 3.733 118.235 114.554 -0.086 0.000 2.840 3 T HA 0.467 4.817 4.350 0.000 0.000 0.287 3 T C -0.616 174.053 174.700 -0.051 0.000 0.991 3 T CA -0.804 61.241 62.100 -0.092 0.000 0.964 3 T CB 1.223 70.073 68.868 -0.031 0.000 0.954 3 T HN 0.479 nan 8.240 nan 0.000 0.438 4 K N 2.553 122.920 120.400 -0.055 0.000 2.413 4 K HA 0.458 4.779 4.320 0.000 0.000 0.257 4 K C -1.106 175.579 176.600 0.143 0.000 0.946 4 K CA -0.711 55.607 56.287 0.052 0.000 0.823 4 K CB 0.965 33.507 32.500 0.070 0.000 1.109 4 K HN 0.699 nan 8.250 nan 0.000 0.427 5 H N 1.349 120.459 119.070 0.067 0.000 2.487 5 H HA 0.388 4.944 4.556 0.000 0.000 0.333 5 H C -1.267 174.117 175.328 0.094 0.000 1.114 5 H CA 0.243 56.340 56.048 0.082 0.000 1.310 5 H CB 1.585 31.379 29.762 0.053 0.000 1.462 5 H HN 0.523 nan 8.280 nan 0.000 0.516 6 S N 3.203 118.655 115.700 -0.412 0.000 2.541 6 S HA 0.198 4.668 4.470 0.000 0.000 0.280 6 S C 0.856 175.255 174.600 -0.335 0.000 1.112 6 S CA -0.899 57.179 58.200 -0.202 0.000 0.925 6 S CB 1.354 64.515 63.200 -0.065 0.000 1.067 6 S HN 0.870 nan 8.310 nan 0.000 0.479 7 K N 1.838 122.188 120.400 -0.084 0.000 2.057 7 K HA -0.003 4.318 4.320 0.000 0.000 0.207 7 K C 0.137 176.754 176.600 0.029 0.000 1.049 7 K CA 1.198 57.492 56.287 0.011 0.000 0.931 7 K CB -0.035 32.507 32.500 0.070 0.000 0.714 7 K HN 0.499 nan 8.250 nan 0.000 0.440 8 L N 1.213 122.448 121.223 0.021 0.000 2.381 8 L HA 0.413 4.753 4.340 0.000 0.000 0.274 8 L C -1.762 175.115 176.870 0.012 0.000 0.988 8 L CA -0.768 54.099 54.840 0.045 0.000 0.824 8 L CB 1.738 43.823 42.059 0.044 0.000 1.263 8 L HN -0.056 nan 8.230 nan 0.000 0.410 9 L N 5.954 127.190 121.223 0.021 0.000 2.341 9 L HA 0.669 5.009 4.340 0.000 0.000 0.278 9 L C -1.101 175.752 176.870 -0.029 0.000 1.005 9 L CA -0.105 54.725 54.840 -0.018 0.000 0.818 9 L CB 1.631 43.682 42.059 -0.014 0.000 1.259 9 L HN 0.575 nan 8.230 nan 0.000 0.418 10 I N 5.471 126.002 120.570 -0.065 0.000 2.378 10 I HA 0.312 4.483 4.170 0.000 0.000 0.291 10 I C -1.028 175.020 176.117 -0.115 0.000 0.992 10 I CA -0.745 60.510 61.300 -0.075 0.000 1.154 10 I CB 1.644 39.597 38.000 -0.078 0.000 1.315 10 I HN 0.316 nan 8.210 nan 0.000 0.448 11 L N 5.979 127.144 121.223 -0.097 0.000 2.255 11 L HA 0.774 5.114 4.340 0.000 0.000 0.289 11 L C 0.374 177.182 176.870 -0.104 0.000 1.046 11 L CA -0.126 54.650 54.840 -0.106 0.000 0.816 11 L CB 0.462 42.491 42.059 -0.051 0.000 1.197 11 L HN 0.813 nan 8.230 nan 0.000 0.427 12 G N 1.951 110.667 108.800 -0.139 0.000 2.653 12 G HA2 0.136 4.097 3.960 0.000 0.000 0.656 12 G HA3 0.136 4.097 3.960 0.000 0.000 0.656 12 G C -0.351 174.407 174.900 -0.236 0.000 1.419 12 G CA -0.320 44.704 45.100 -0.126 0.000 0.862 12 G HN 0.676 nan 8.290 nan 0.000 0.639 13 S N 0.565 116.123 115.700 -0.238 0.000 2.581 13 S HA 0.654 5.124 4.470 0.000 0.000 0.245 13 S C 1.020 175.512 174.600 -0.180 0.000 1.115 13 S CA 0.540 58.446 58.200 -0.491 0.000 1.093 13 S CB 0.770 63.759 63.200 -0.353 0.000 0.853 13 S HN 1.772 nan 8.310 nan 0.000 0.479 14 G N 2.290 111.058 108.800 -0.054 0.000 2.568 14 G HA2 0.543 4.503 3.960 0.000 0.000 0.293 14 G HA3 0.543 4.503 3.960 0.000 0.000 0.293 14 G C -1.442 173.543 174.900 0.141 0.000 1.347 14 G CA -1.824 43.326 45.100 0.084 0.000 1.039 14 G HN 0.181 nan 8.290 nan 0.000 0.523 15 P HA -0.131 nan 4.420 nan 0.000 0.218 15 P C 1.737 179.126 177.300 0.149 0.000 1.148 15 P CA 1.949 65.144 63.100 0.158 0.000 0.822 15 P CB 0.134 31.902 31.700 0.113 0.000 0.784 16 A N 0.468 123.345 122.820 0.095 0.000 1.872 16 A HA 0.028 4.349 4.320 0.000 0.000 0.214 16 A C 2.649 180.254 177.584 0.035 0.000 1.187 16 A CA 1.845 53.921 52.037 0.064 0.000 0.614 16 A CB -1.841 17.183 19.000 0.039 0.000 0.826 16 A HN 0.287 nan 8.150 nan 0.000 0.442 17 G N -1.780 107.009 108.800 -0.018 0.000 2.408 17 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 17 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 17 G C 1.450 176.306 174.900 -0.072 0.000 1.150 17 G CA 1.126 46.171 45.100 -0.092 0.000 0.776 17 G HN 0.480 nan 8.290 nan 0.000 0.542 18 Y N 1.421 121.740 120.300 0.030 0.000 2.242 18 Y HA -0.049 4.502 4.550 0.002 0.000 0.291 18 Y C 3.274 179.195 175.900 0.034 0.000 1.137 18 Y CA 1.491 59.610 58.100 0.032 0.000 1.181 18 Y CB -0.633 37.854 38.460 0.046 0.000 0.989 18 Y HN 0.133 nan 8.280 nan 0.000 0.527 19 T N -0.449 114.233 114.554 0.215 0.000 2.821 19 T HA -0.132 4.219 4.350 0.000 0.000 0.267 19 T C 2.216 177.022 174.700 0.176 0.000 1.046 19 T CA 1.137 63.350 62.100 0.188 0.000 1.139 19 T CB -0.512 68.464 68.868 0.181 0.000 0.871 19 T HN 0.392 nan 8.240 nan 0.000 0.454 20 A N 1.400 124.278 122.820 0.097 0.000 1.933 20 A HA 0.196 4.517 4.320 0.000 0.000 0.218 20 A C 2.601 180.225 177.584 0.067 0.000 1.175 20 A CA 1.707 53.780 52.037 0.059 0.000 0.628 20 A CB -0.964 18.038 19.000 0.003 0.000 0.814 20 A HN 0.496 nan 8.150 nan 0.000 0.444 21 A N -0.145 122.713 122.820 0.063 0.000 1.898 21 A HA 0.026 4.347 4.320 0.000 0.000 0.216 21 A C 2.372 179.983 177.584 0.045 0.000 1.181 21 A CA 1.963 54.033 52.037 0.055 0.000 0.620 21 A CB -1.198 17.851 19.000 0.081 0.000 0.819 21 A HN 1.202 nan 8.150 nan 0.000 0.442 22 V N -2.563 117.368 119.914 0.028 0.000 2.427 22 V HA -0.228 3.892 4.120 0.000 0.000 0.248 22 V C 2.157 178.106 176.094 -0.241 0.000 1.051 22 V CA 2.071 64.297 62.300 -0.122 0.000 1.048 22 V CB -1.085 30.508 31.823 -0.382 0.000 0.666 22 V HN 0.520 nan 8.190 nan 0.000 0.456 23 Y N 1.244 121.460 120.300 -0.140 0.000 2.263 23 Y HA 0.171 4.722 4.550 0.001 0.000 0.292 23 Y C 2.805 178.631 175.900 -0.124 0.000 1.130 23 Y CA 1.801 59.816 58.100 -0.142 0.000 1.179 23 Y CB -0.640 37.755 38.460 -0.107 0.000 0.998 23 Y HN 0.363 nan 8.280 nan 0.000 0.532 24 A N -0.308 122.535 122.820 0.038 0.000 1.929 24 A HA -0.048 4.272 4.320 0.000 0.000 0.216 24 A C 2.385 179.951 177.584 -0.030 0.000 1.176 24 A CA 1.467 53.506 52.037 0.003 0.000 0.628 24 A CB -1.101 17.904 19.000 0.008 0.000 0.816 24 A HN 0.373 nan 8.150 nan 0.000 0.444 25 A N 0.076 122.870 122.820 -0.042 0.000 1.898 25 A HA -0.128 4.192 4.320 0.000 0.000 0.216 25 A C 2.124 179.637 177.584 -0.117 0.000 1.181 25 A CA 1.329 53.350 52.037 -0.027 0.000 0.620 25 A CB -0.403 18.631 19.000 0.058 0.000 0.819 25 A HN 0.517 nan 8.150 nan 0.000 0.442 26 R N -0.483 119.842 120.500 -0.291 0.000 2.323 26 R HA 0.176 4.516 4.340 0.000 0.000 0.198 26 R C 1.358 177.544 176.300 -0.191 0.000 0.988 26 R CA 0.544 56.430 56.100 -0.356 0.000 1.041 26 R CB -0.159 29.778 30.300 -0.605 0.000 0.926 26 R HN 0.452 nan 8.270 nan 0.000 0.476 27 A N 1.002 123.755 122.820 -0.113 0.000 2.345 27 A HA 0.056 4.376 4.320 0.000 0.000 0.225 27 A C 0.407 177.970 177.584 -0.034 0.000 1.243 27 A CA -0.284 51.719 52.037 -0.057 0.000 0.875 27 A CB 0.032 19.017 19.000 -0.025 0.000 0.929 27 A HN 0.347 nan 8.150 nan 0.000 0.502 28 N N -1.297 117.383 118.700 -0.033 0.000 2.747 28 N HA -0.146 4.594 4.740 0.000 0.000 0.249 28 N C 0.283 175.797 175.510 0.007 0.000 1.107 28 N CA 0.851 53.898 53.050 -0.006 0.000 0.707 28 N CB -1.840 36.645 38.487 -0.002 0.000 1.054 28 N HN 0.500 nan 8.380 nan 0.000 0.555 29 L N 0.137 121.363 121.223 0.006 0.000 2.592 29 L HA 0.149 4.489 4.340 0.000 0.000 0.227 29 L C 0.606 177.490 176.870 0.025 0.000 1.127 29 L CA 0.185 55.035 54.840 0.016 0.000 0.884 29 L CB -0.058 42.009 42.059 0.013 0.000 1.065 29 L HN 0.287 nan 8.230 nan 0.000 0.457 30 Q N 0.394 120.210 119.800 0.027 0.000 2.447 30 Q HA -0.157 4.183 4.340 0.000 0.000 0.348 30 Q C -2.135 173.883 176.000 0.029 0.000 1.421 30 Q CA -0.288 55.535 55.803 0.035 0.000 0.978 30 Q CB -1.328 27.433 28.738 0.039 0.000 1.191 30 Q HN 0.322 nan 8.270 nan 0.000 0.371 31 P HA 0.204 nan 4.420 nan 0.000 0.274 31 P C -0.285 177.019 177.300 0.006 0.000 1.231 31 P CA -0.204 62.903 63.100 0.012 0.000 0.790 31 P CB 1.195 32.900 31.700 0.009 0.000 0.951 32 V N 3.827 123.735 119.914 -0.011 0.000 2.417 32 V HA 0.366 4.486 4.120 0.000 0.000 0.291 32 V C 0.292 176.342 176.094 -0.073 0.000 1.024 32 V CA -0.692 61.590 62.300 -0.029 0.000 0.861 32 V CB 1.454 33.269 31.823 -0.013 0.000 0.985 32 V HN 0.469 nan 8.190 nan 0.000 0.436 33 L N 6.175 127.337 121.223 -0.102 0.000 2.333 33 L HA 0.663 5.004 4.340 0.000 0.000 0.280 33 L C -0.847 175.900 176.870 -0.206 0.000 1.004 33 L CA -0.414 54.334 54.840 -0.153 0.000 0.820 33 L CB 1.449 43.411 42.059 -0.162 0.000 1.247 33 L HN 0.555 nan 8.230 nan 0.000 0.416 34 I N 4.123 124.552 120.570 -0.235 0.000 2.315 34 I HA 0.158 4.328 4.170 0.000 0.000 0.291 34 I C 1.425 177.418 176.117 -0.206 0.000 1.006 34 I CA -0.229 60.919 61.300 -0.252 0.000 1.265 34 I CB 1.935 39.740 38.000 -0.326 0.000 1.387 34 I HN 0.757 nan 8.210 nan 0.000 0.475 35 T N 2.323 116.762 114.554 -0.193 0.000 2.867 35 T HA 0.113 4.464 4.350 0.000 0.000 0.268 35 T C 1.094 175.781 174.700 -0.021 0.000 1.057 35 T CA 0.515 62.537 62.100 -0.130 0.000 1.136 35 T CB -0.261 68.550 68.868 -0.095 0.000 0.874 35 T HN 0.992 nan 8.240 nan 0.000 0.466 36 G N 1.014 109.835 108.800 0.035 0.000 2.828 36 G HA2 -0.214 3.747 3.960 0.000 0.000 0.463 36 G HA3 -0.214 3.747 3.960 0.000 0.000 0.463 36 G C 0.484 175.543 174.900 0.265 0.000 1.394 36 G CA -0.027 45.191 45.100 0.198 0.000 0.862 36 G HN 0.367 nan 8.290 nan 0.000 0.540 37 M N -0.111 119.689 119.600 0.332 0.000 2.319 37 M HA 0.078 4.558 4.480 0.000 0.000 0.265 37 M C 1.436 177.794 176.300 0.097 0.000 1.068 37 M CA 1.442 56.803 55.300 0.102 0.000 1.118 37 M CB 0.061 32.607 32.600 -0.091 0.000 1.395 37 M HN 0.576 nan 8.290 nan 0.000 0.435 38 E N 2.244 122.513 120.200 0.114 0.000 1.998 38 E HA 0.139 4.489 4.350 0.000 0.000 0.257 38 E C -0.922 175.741 176.600 0.106 0.000 1.038 38 E CA -0.210 56.247 56.400 0.095 0.000 0.869 38 E CB 0.403 30.157 29.700 0.091 0.000 1.135 38 E HN 0.179 nan 8.360 nan 0.000 0.430 39 K N 1.829 122.302 120.400 0.123 0.000 2.402 39 K HA 0.197 4.517 4.320 0.000 0.000 0.285 39 K C 0.819 177.505 176.600 0.144 0.000 1.054 39 K CA 0.789 57.166 56.287 0.152 0.000 1.001 39 K CB 0.834 33.461 32.500 0.211 0.000 0.946 39 K HN 0.763 nan 8.250 nan 0.000 0.473 40 G N 2.038 110.945 108.800 0.179 0.000 2.213 40 G HA2 -0.173 3.788 3.960 0.000 0.000 0.226 40 G HA3 -0.173 3.788 3.960 0.000 0.000 0.226 40 G C 0.581 175.570 174.900 0.147 0.000 0.992 40 G CA -0.125 45.100 45.100 0.208 0.000 0.632 40 G HN 1.200 nan 8.290 nan 0.000 0.511 41 G N -0.446 108.421 108.800 0.111 0.000 2.698 41 G HA2 -0.148 3.812 3.960 0.000 0.000 0.233 41 G HA3 -0.148 3.812 3.960 0.000 0.000 0.233 41 G C 0.603 175.562 174.900 0.099 0.000 1.352 41 G CA 0.816 45.974 45.100 0.097 0.000 0.879 41 G HN 0.947 nan 8.290 nan 0.000 0.567 42 Q N -0.982 118.881 119.800 0.106 0.000 2.291 42 Q HA -0.048 4.292 4.340 0.000 0.000 0.206 42 Q C 2.706 178.775 176.000 0.114 0.000 0.976 42 Q CA 1.268 57.144 55.803 0.120 0.000 0.875 42 Q CB -0.127 28.694 28.738 0.139 0.000 0.927 42 Q HN 0.409 nan 8.270 nan 0.000 0.450 43 L N 0.367 121.648 121.223 0.096 0.000 2.376 43 L HA -0.084 4.256 4.340 0.000 0.000 0.219 43 L C 2.378 179.288 176.870 0.067 0.000 1.133 43 L CA 1.709 56.597 54.840 0.081 0.000 0.816 43 L CB -0.798 41.291 42.059 0.050 0.000 0.933 43 L HN 0.266 nan 8.230 nan 0.000 0.449 44 T N -5.127 109.467 114.554 0.066 0.000 3.163 44 T HA -0.095 4.256 4.350 0.000 0.000 0.260 44 T C 1.440 176.171 174.700 0.052 0.000 1.156 44 T CA 1.096 63.227 62.100 0.052 0.000 1.072 44 T CB -0.681 68.218 68.868 0.052 0.000 0.937 44 T HN 0.431 nan 8.240 nan 0.000 0.528 45 T N -2.226 112.370 114.554 0.071 0.000 3.069 45 T HA 0.282 4.632 4.350 0.000 0.000 0.252 45 T C 0.623 175.367 174.700 0.072 0.000 1.053 45 T CA -0.168 61.972 62.100 0.066 0.000 0.964 45 T CB 0.266 69.194 68.868 0.100 0.000 1.005 45 T HN 0.329 nan 8.240 nan 0.000 0.532 46 T N 1.016 115.619 114.554 0.082 0.000 2.927 46 T HA 0.606 4.957 4.350 0.000 0.000 0.286 46 T C 0.847 175.586 174.700 0.064 0.000 1.040 46 T CA 0.116 62.271 62.100 0.092 0.000 1.010 46 T CB 1.874 70.824 68.868 0.137 0.000 1.177 46 T HN 0.400 nan 8.240 nan 0.000 0.546 47 T N 0.230 114.821 114.554 0.063 0.000 2.281 47 T HA 0.462 4.812 4.350 0.000 0.000 0.180 47 T C -0.015 174.720 174.700 0.058 0.000 0.683 47 T CA -0.346 61.776 62.100 0.036 0.000 1.735 47 T CB -0.757 68.112 68.868 0.002 0.000 3.036 47 T HN 0.513 nan 8.240 nan 0.000 0.399 48 E N 0.947 121.172 120.200 0.041 0.000 2.384 48 E HA 0.466 4.817 4.350 0.000 0.000 0.266 48 E C -1.128 175.616 176.600 0.239 0.000 1.012 48 E CA 0.001 56.463 56.400 0.104 0.000 0.901 48 E CB 0.803 30.530 29.700 0.044 0.000 0.967 48 E HN 0.388 nan 8.360 nan 0.000 0.435 49 V N 3.721 123.767 119.914 0.219 0.000 2.378 49 V HA 0.186 4.306 4.120 0.000 0.000 0.288 49 V C 0.343 176.588 176.094 0.252 0.000 1.016 49 V CA -0.476 61.969 62.300 0.241 0.000 0.840 49 V CB 1.220 33.142 31.823 0.165 0.000 0.994 49 V HN 0.818 nan 8.190 nan 0.000 0.431 50 E N 2.818 123.172 120.200 0.256 0.000 2.734 50 E HA 0.151 4.501 4.350 0.000 0.000 0.211 50 E C 0.279 176.949 176.600 0.118 0.000 0.991 50 E CA -0.230 56.284 56.400 0.191 0.000 1.065 50 E CB 0.189 30.015 29.700 0.209 0.000 1.047 50 E HN 0.659 nan 8.360 nan 0.000 0.470 51 N N 0.404 119.190 118.700 0.144 0.000 2.241 51 N HA -0.032 4.708 4.740 0.000 0.000 0.238 51 N C -0.879 174.732 175.510 0.168 0.000 1.244 51 N CA -0.552 52.556 53.050 0.097 0.000 0.880 51 N CB -0.243 38.278 38.487 0.056 0.000 1.179 51 N HN 0.324 nan 8.380 nan 0.000 0.513 52 W N 4.239 125.563 121.300 0.039 0.000 2.481 52 W HA 0.351 5.011 4.660 -0.001 0.000 0.320 52 W C -2.489 174.048 176.519 0.029 0.000 1.209 52 W CA -1.580 55.788 57.345 0.039 0.000 1.400 52 W CB 0.901 30.394 29.460 0.055 0.000 1.361 52 W HN -0.035 nan 8.180 nan 0.000 0.456 53 P HA 0.067 nan 4.420 nan 0.000 0.267 53 P C 0.593 177.748 177.300 -0.242 0.000 1.209 53 P CA 1.123 64.054 63.100 -0.282 0.000 0.763 53 P CB 0.902 32.417 31.700 -0.308 0.000 0.816 54 G N 2.411 111.165 108.800 -0.075 0.000 2.176 54 G HA2 -0.159 3.801 3.960 0.000 0.000 0.232 54 G HA3 -0.159 3.801 3.960 0.000 0.000 0.232 54 G C -0.137 174.812 174.900 0.082 0.000 0.986 54 G CA -0.310 44.783 45.100 -0.012 0.000 0.643 54 G HN 0.583 nan 8.290 nan 0.000 0.522 55 D N 0.867 121.353 120.400 0.143 0.000 2.456 55 D HA 0.286 4.927 4.640 0.000 0.000 0.287 55 D C -1.202 175.182 176.300 0.140 0.000 1.186 55 D CA -0.920 53.191 54.000 0.185 0.000 0.916 55 D CB 1.489 42.474 40.800 0.308 0.000 1.029 55 D HN 0.174 nan 8.370 nan 0.000 0.498 56 P HA -0.075 nan 4.420 nan 0.000 0.218 56 P C 0.096 177.454 177.300 0.096 0.000 1.149 56 P CA 0.850 64.000 63.100 0.083 0.000 0.817 56 P CB 0.791 32.527 31.700 0.059 0.000 0.785 57 N N -0.584 118.171 118.700 0.092 0.000 2.357 57 N HA 0.102 4.842 4.740 0.000 0.000 0.284 57 N C -0.527 175.034 175.510 0.084 0.000 1.236 57 N CA -0.481 52.623 53.050 0.089 0.000 0.774 57 N CB 1.369 39.897 38.487 0.069 0.000 1.534 57 N HN -0.191 nan 8.380 nan 0.000 0.478 58 D N 0.003 120.450 120.400 0.079 0.000 2.945 58 D HA -0.179 4.461 4.640 0.000 0.000 0.225 58 D C -0.467 175.871 176.300 0.063 0.000 1.158 58 D CA 0.698 54.735 54.000 0.061 0.000 0.805 58 D CB -1.057 39.771 40.800 0.046 0.000 1.098 58 D HN 0.292 nan 8.370 nan 0.000 0.426 59 L N 0.781 122.054 121.223 0.084 0.000 2.309 59 L HA 0.582 4.922 4.340 0.000 0.000 0.282 59 L C 0.640 177.550 176.870 0.066 0.000 1.036 59 L CA 0.023 54.904 54.840 0.069 0.000 0.806 59 L CB 1.723 43.837 42.059 0.093 0.000 1.220 59 L HN 0.120 nan 8.230 nan 0.000 0.429 60 T N 0.450 115.025 114.554 0.035 0.000 2.930 60 T HA 0.549 4.899 4.350 0.000 0.000 0.290 60 T C 1.007 175.715 174.700 0.013 0.000 1.052 60 T CA -0.233 61.889 62.100 0.036 0.000 1.017 60 T CB 1.373 70.255 68.868 0.023 0.000 1.137 60 T HN 0.641 nan 8.240 nan 0.000 0.511 61 G N 0.961 109.777 108.800 0.027 0.000 2.446 61 G HA2 -0.062 3.898 3.960 0.000 0.000 0.217 61 G HA3 -0.062 3.898 3.960 0.000 0.000 0.217 61 G C -0.948 173.947 174.900 -0.009 0.000 1.168 61 G CA 0.811 45.918 45.100 0.012 0.000 0.771 61 G HN 0.651 nan 8.290 nan 0.000 0.551 62 P HA -0.021 nan 4.420 nan 0.000 0.217 62 P C 1.982 179.268 177.300 -0.024 0.000 1.150 62 P CA 0.725 63.822 63.100 -0.005 0.000 0.832 62 P CB -0.098 31.602 31.700 0.001 0.000 0.787 63 L N -1.590 119.617 121.223 -0.027 0.000 2.109 63 L HA -0.090 4.251 4.340 0.000 0.000 0.207 63 L C 2.518 179.346 176.870 -0.070 0.000 1.086 63 L CA 0.901 55.719 54.840 -0.036 0.000 0.760 63 L CB -0.902 41.144 42.059 -0.022 0.000 0.910 63 L HN -0.017 nan 8.230 nan 0.000 0.437 64 L N -0.402 120.756 121.223 -0.110 0.000 2.017 64 L HA -0.225 4.115 4.340 0.000 0.000 0.208 64 L C 2.666 179.427 176.870 -0.183 0.000 1.073 64 L CA 1.408 56.121 54.840 -0.213 0.000 0.745 64 L CB -0.059 41.775 42.059 -0.374 0.000 0.894 64 L HN 0.341 nan 8.230 nan 0.000 0.432 65 M N -1.042 118.488 119.600 -0.118 0.000 2.296 65 M HA -0.141 4.339 4.480 0.000 0.000 0.265 65 M C 2.036 178.272 176.300 -0.107 0.000 1.064 65 M CA 1.153 56.405 55.300 -0.081 0.000 1.109 65 M CB -1.236 31.375 32.600 0.017 0.000 1.396 65 M HN 0.175 nan 8.290 nan 0.000 0.430 66 E N 0.678 120.836 120.200 -0.071 0.000 2.051 66 E HA -0.126 4.224 4.350 0.000 0.000 0.192 66 E C 2.191 178.760 176.600 -0.052 0.000 0.991 66 E CA 1.083 57.455 56.400 -0.046 0.000 0.799 66 E CB -0.127 29.553 29.700 -0.032 0.000 0.748 66 E HN 0.463 nan 8.360 nan 0.000 0.449 67 R N -0.231 120.226 120.500 -0.072 0.000 2.091 67 R HA -0.068 4.273 4.340 0.000 0.000 0.238 67 R C 2.551 178.806 176.300 -0.075 0.000 1.136 67 R CA 1.470 57.531 56.100 -0.065 0.000 0.959 67 R CB -0.278 29.987 30.300 -0.058 0.000 0.856 67 R HN 0.246 nan 8.270 nan 0.000 0.437 68 M N -0.966 118.543 119.600 -0.152 0.000 2.159 68 M HA -0.184 4.296 4.480 0.000 0.000 0.263 68 M C 2.188 178.184 176.300 -0.507 0.000 1.063 68 M CA 1.607 56.766 55.300 -0.236 0.000 1.110 68 M CB -0.488 31.938 32.600 -0.290 0.000 1.374 68 M HN 0.263 nan 8.290 nan 0.000 0.411 69 H N 0.490 119.120 119.070 -0.733 0.000 2.326 69 H HA -0.097 4.459 4.556 -0.000 0.000 0.301 69 H C 1.755 176.958 175.328 -0.210 0.000 1.081 69 H CA 2.016 57.674 56.048 -0.650 0.000 1.334 69 H CB 0.088 29.641 29.762 -0.347 0.000 1.385 69 H HN 0.365 nan 8.280 nan 0.000 0.504 70 E N -0.929 119.209 120.200 -0.103 0.000 2.118 70 E HA -0.260 4.090 4.350 0.000 0.000 0.195 70 E C 1.980 178.529 176.600 -0.086 0.000 0.992 70 E CA 1.338 57.685 56.400 -0.087 0.000 0.804 70 E CB -0.176 29.498 29.700 -0.043 0.000 0.741 70 E HN 0.683 nan 8.360 nan 0.000 0.458 71 H N -0.515 118.477 119.070 -0.131 0.000 2.326 71 H HA -0.041 4.516 4.556 0.002 0.000 0.301 71 H C 2.097 177.426 175.328 0.003 0.000 1.081 71 H CA 1.011 57.032 56.048 -0.044 0.000 1.334 71 H CB 0.125 29.899 29.762 0.021 0.000 1.385 71 H HN 0.194 nan 8.280 nan 0.000 0.504 72 A N -0.090 122.793 122.820 0.105 0.000 1.972 72 A HA -0.168 4.152 4.320 0.000 0.000 0.219 72 A C 2.449 180.052 177.584 0.032 0.000 1.169 72 A CA 1.916 54.020 52.037 0.112 0.000 0.635 72 A CB -0.888 18.220 19.000 0.180 0.000 0.810 72 A HN 0.684 nan 8.150 nan 0.000 0.446 73 T N -2.556 111.925 114.554 -0.122 0.000 3.043 73 T HA -0.005 4.345 4.350 0.000 0.000 0.263 73 T C 1.761 176.383 174.700 -0.129 0.000 1.094 73 T CA 1.236 63.257 62.100 -0.132 0.000 1.127 73 T CB -0.181 68.555 68.868 -0.219 0.000 0.905 73 T HN 0.488 nan 8.240 nan 0.000 0.490 74 K N 0.241 120.521 120.400 -0.201 0.000 2.103 74 K HA -0.062 4.259 4.320 0.000 0.000 0.207 74 K C 0.605 176.874 176.600 -0.552 0.000 1.048 74 K CA 1.182 57.227 56.287 -0.402 0.000 0.930 74 K CB -0.259 31.883 32.500 -0.596 0.000 0.716 74 K HN 0.414 nan 8.250 nan 0.000 0.444 75 F N 1.348 121.307 119.950 0.015 0.000 2.645 75 F HA 0.178 4.706 4.527 0.001 0.000 0.300 75 F C -0.158 175.639 175.800 -0.004 0.000 1.115 75 F CA 0.060 58.063 58.000 0.004 0.000 1.355 75 F CB 0.108 39.107 39.000 -0.003 0.000 1.026 75 F HN 0.095 nan 8.300 nan 0.000 0.536 76 E N -0.792 119.438 120.200 0.050 0.000 2.637 76 E HA -0.182 4.169 4.350 0.000 0.000 0.265 76 E C -0.114 176.518 176.600 0.054 0.000 1.073 76 E CA 0.465 56.890 56.400 0.043 0.000 0.778 76 E CB -1.847 27.883 29.700 0.050 0.000 1.362 76 E HN 0.202 nan 8.360 nan 0.000 0.413 77 T N 1.117 115.705 114.554 0.057 0.000 2.888 77 T HA 0.041 4.391 4.350 0.000 0.000 0.301 77 T C 0.374 175.086 174.700 0.019 0.000 1.001 77 T CA 0.082 62.208 62.100 0.043 0.000 1.147 77 T CB 0.870 69.769 68.868 0.052 0.000 0.931 77 T HN 0.183 nan 8.240 nan 0.000 0.541 78 E N 3.485 123.694 120.200 0.016 0.000 2.070 78 E HA 0.203 4.553 4.350 0.000 0.000 0.282 78 E C -0.508 176.079 176.600 -0.022 0.000 1.104 78 E CA -0.277 56.130 56.400 0.013 0.000 0.876 78 E CB 0.181 29.897 29.700 0.026 0.000 1.055 78 E HN 0.522 nan 8.360 nan 0.000 0.401 79 I N 6.324 126.870 120.570 -0.040 0.000 2.331 79 I HA 0.268 4.438 4.170 0.000 0.000 0.292 79 I C -0.016 175.970 176.117 -0.219 0.000 0.998 79 I CA -0.545 60.672 61.300 -0.138 0.000 1.267 79 I CB 1.034 38.973 38.000 -0.102 0.000 1.386 79 I HN 0.458 nan 8.210 nan 0.000 0.476 80 I N 6.381 126.793 120.570 -0.262 0.000 2.389 80 I HA 0.270 4.441 4.170 0.000 0.000 0.288 80 I C -0.819 175.146 176.117 -0.255 0.000 0.999 80 I CA -0.562 60.644 61.300 -0.158 0.000 1.129 80 I CB 1.448 39.431 38.000 -0.028 0.000 1.288 80 I HN 0.354 nan 8.210 nan 0.000 0.444 81 F N 4.889 124.879 119.950 0.068 0.000 2.423 81 F HA 0.327 4.854 4.527 -0.000 0.000 0.356 81 F C 0.351 176.196 175.800 0.075 0.000 1.170 81 F CA 0.088 58.126 58.000 0.062 0.000 1.163 81 F CB -0.020 39.016 39.000 0.061 0.000 1.318 81 F HN 0.419 nan 8.300 nan 0.000 0.569 82 D N 0.750 121.248 120.400 0.164 0.000 2.677 82 D HA 0.302 4.942 4.640 0.000 0.000 0.298 82 D C -1.736 174.660 176.300 0.159 0.000 1.250 82 D CA -0.811 53.291 54.000 0.171 0.000 0.888 82 D CB 1.637 42.544 40.800 0.178 0.000 1.397 82 D HN 0.442 nan 8.370 nan 0.000 0.461 83 H N 0.073 119.172 119.070 0.049 0.000 2.856 83 H HA 0.477 5.034 4.556 0.000 0.000 0.355 83 H C -0.847 174.495 175.328 0.023 0.000 1.079 83 H CA -0.666 55.394 56.048 0.020 0.000 1.240 83 H CB 0.752 30.531 29.762 0.029 0.000 1.701 83 H HN 0.105 nan 8.280 nan 0.000 0.527 84 I N 4.471 124.887 120.570 -0.258 0.000 2.371 84 I HA 0.043 4.213 4.170 0.000 0.000 0.290 84 I C 0.653 176.699 176.117 -0.118 0.000 1.028 84 I CA -0.190 61.035 61.300 -0.125 0.000 1.345 84 I CB 0.724 38.639 38.000 -0.141 0.000 1.407 84 I HN 0.792 nan 8.210 nan 0.000 0.501 85 N N 4.685 123.378 118.700 -0.012 0.000 2.220 85 N HA 0.099 4.839 4.740 0.000 0.000 0.195 85 N C 0.039 175.517 175.510 -0.054 0.000 1.123 85 N CA -0.202 52.841 53.050 -0.011 0.000 0.874 85 N CB 0.733 39.251 38.487 0.052 0.000 0.995 85 N HN 0.575 nan 8.380 nan 0.000 0.498 86 K N -0.481 119.888 120.400 -0.051 0.000 2.568 86 K HA 0.606 4.926 4.320 0.000 0.000 0.273 86 K C -2.145 174.437 176.600 -0.030 0.000 0.951 86 K CA -0.772 55.485 56.287 -0.050 0.000 0.854 86 K CB 2.397 34.891 32.500 -0.010 0.000 1.424 86 K HN -0.126 nan 8.250 nan 0.000 0.427 87 V N 1.697 121.597 119.914 -0.024 0.000 2.971 87 V HA 0.419 4.540 4.120 0.000 0.000 0.309 87 V C -1.829 174.300 176.094 0.059 0.000 1.130 87 V CA -0.598 61.722 62.300 0.034 0.000 0.964 87 V CB 2.248 34.083 31.823 0.020 0.000 1.029 87 V HN 0.888 nan 8.190 nan 0.000 0.427 88 D N 3.323 123.782 120.400 0.100 0.000 2.542 88 D HA 0.435 5.075 4.640 0.000 0.000 0.252 88 D C -0.340 176.066 176.300 0.178 0.000 1.222 88 D CA -0.267 53.799 54.000 0.112 0.000 0.895 88 D CB 1.914 42.773 40.800 0.099 0.000 1.207 88 D HN 0.213 nan 8.370 nan 0.000 0.558 89 L N 2.812 124.127 121.223 0.153 0.000 2.766 89 L HA 0.225 4.565 4.340 0.000 0.000 0.242 89 L C 1.546 178.572 176.870 0.261 0.000 1.136 89 L CA 0.404 55.353 54.840 0.181 0.000 0.933 89 L CB 0.217 42.239 42.059 -0.061 0.000 1.241 89 L HN 0.432 nan 8.230 nan 0.000 0.522 90 Q N -0.885 119.024 119.800 0.180 0.000 2.356 90 Q HA 0.236 4.576 4.340 0.000 0.000 0.205 90 Q C 0.023 176.096 176.000 0.123 0.000 0.901 90 Q CA 0.166 56.052 55.803 0.137 0.000 0.938 90 Q CB 0.457 29.245 28.738 0.083 0.000 1.081 90 Q HN 0.446 nan 8.270 nan 0.000 0.517 91 N N 0.405 119.185 118.700 0.133 0.000 2.471 91 N HA 0.411 5.151 4.740 0.000 0.000 0.288 91 N C -0.696 174.825 175.510 0.017 0.000 1.220 91 N CA -0.696 52.396 53.050 0.071 0.000 0.893 91 N CB 1.252 39.773 38.487 0.056 0.000 1.256 91 N HN -0.258 nan 8.380 nan 0.000 0.534 92 R N 1.175 121.636 120.500 -0.064 0.000 2.599 92 R HA 0.493 4.833 4.340 0.000 0.000 0.295 92 R C -2.328 173.914 176.300 -0.096 0.000 0.963 92 R CA -1.542 54.442 56.100 -0.193 0.000 0.883 92 R CB 0.743 30.928 30.300 -0.191 0.000 1.171 92 R HN 0.608 nan 8.270 nan 0.000 0.450 93 P HA 0.153 nan 4.420 nan 0.000 0.270 93 P C -0.430 176.811 177.300 -0.099 0.000 1.223 93 P CA -0.262 62.760 63.100 -0.129 0.000 0.785 93 P CB 0.355 32.127 31.700 0.120 0.000 0.923 94 F N 0.700 120.712 119.950 0.103 0.000 2.607 94 F HA 0.108 4.636 4.527 0.000 0.000 0.374 94 F C 1.636 177.493 175.800 0.094 0.000 1.104 94 F CA 0.481 58.529 58.000 0.081 0.000 1.296 94 F CB -0.137 38.900 39.000 0.062 0.000 1.085 94 F HN 0.105 nan 8.300 nan 0.000 0.584 95 R N 3.414 124.082 120.500 0.279 0.000 2.562 95 R HA 0.789 5.129 4.340 0.000 0.000 0.298 95 R C -1.677 174.730 176.300 0.178 0.000 0.961 95 R CA -1.079 55.139 56.100 0.196 0.000 0.881 95 R CB 1.732 32.113 30.300 0.135 0.000 1.159 95 R HN 0.414 nan 8.270 nan 0.000 0.450 96 L N 1.899 123.235 121.223 0.188 0.000 2.436 96 L HA 0.378 4.718 4.340 0.000 0.000 0.268 96 L C -0.811 176.188 176.870 0.215 0.000 0.974 96 L CA -0.581 54.367 54.840 0.181 0.000 0.826 96 L CB 2.107 44.280 42.059 0.190 0.000 1.291 96 L HN 0.540 nan 8.230 nan 0.000 0.406 97 N N 0.770 119.557 118.700 0.145 0.000 2.446 97 N HA 0.729 5.469 4.740 0.000 0.000 0.265 97 N C -0.226 175.374 175.510 0.151 0.000 0.975 97 N CA -0.192 52.931 53.050 0.123 0.000 0.928 97 N CB 1.540 40.066 38.487 0.064 0.000 1.160 97 N HN 0.754 nan 8.380 nan 0.000 0.495 98 G N 0.951 109.887 108.800 0.227 0.000 2.705 98 G HA2 0.150 4.110 3.960 0.000 0.000 0.299 98 G HA3 0.150 4.110 3.960 0.000 0.000 0.299 98 G C 0.072 175.065 174.900 0.155 0.000 1.315 98 G CA -0.385 44.859 45.100 0.240 0.000 1.045 98 G HN 0.575 nan 8.290 nan 0.000 0.517 99 D N -0.829 119.665 120.400 0.157 0.000 2.194 99 D HA -0.097 4.543 4.640 0.000 0.000 0.204 99 D C 1.449 177.806 176.300 0.095 0.000 0.964 99 D CA 0.821 54.886 54.000 0.109 0.000 0.846 99 D CB 0.218 41.081 40.800 0.105 0.000 0.962 99 D HN 0.506 nan 8.370 nan 0.000 0.490 100 N N -0.223 118.555 118.700 0.131 0.000 2.276 100 N HA 0.192 4.932 4.740 0.000 0.000 0.212 100 N C 0.271 175.797 175.510 0.026 0.000 1.127 100 N CA -0.002 53.108 53.050 0.099 0.000 0.834 100 N CB 0.713 39.289 38.487 0.148 0.000 1.014 100 N HN 0.097 nan 8.380 nan 0.000 0.491 101 G N 0.523 109.304 108.800 -0.030 0.000 2.346 101 G HA2 -0.097 3.863 3.960 0.000 0.000 0.294 101 G HA3 -0.097 3.863 3.960 0.000 0.000 0.294 101 G C -1.809 172.904 174.900 -0.313 0.000 1.294 101 G CA -0.844 44.147 45.100 -0.181 0.000 0.962 101 G HN 0.269 nan 8.290 nan 0.000 0.508 102 E N -0.922 119.039 120.200 -0.398 0.000 2.202 102 E HA 0.730 5.080 4.350 0.000 0.000 0.272 102 E C -1.459 174.797 176.600 -0.572 0.000 0.951 102 E CA -0.880 55.336 56.400 -0.307 0.000 0.813 102 E CB 1.352 30.985 29.700 -0.111 0.000 1.151 102 E HN 0.477 nan 8.360 nan 0.000 0.398 103 Y N 0.963 121.296 120.300 0.055 0.000 2.442 103 Y HA 0.349 4.900 4.550 0.000 0.000 0.344 103 Y C -0.004 175.942 175.900 0.077 0.000 0.976 103 Y CA -0.776 57.357 58.100 0.055 0.000 1.040 103 Y CB 2.323 40.805 38.460 0.038 0.000 1.228 103 Y HN 0.531 nan 8.280 nan 0.000 0.451 104 T N -0.724 113.959 114.554 0.215 0.000 2.924 104 T HA 0.868 5.219 4.350 0.000 0.000 0.291 104 T C -0.481 174.249 174.700 0.050 0.000 1.045 104 T CA -0.769 61.455 62.100 0.208 0.000 1.015 104 T CB 1.450 70.490 68.868 0.286 0.000 1.103 104 T HN 1.054 nan 8.240 nan 0.000 0.496 105 C N 0.188 119.527 119.300 0.065 0.000 3.312 105 C HA 0.641 5.101 4.460 0.000 0.000 0.332 105 C C 0.270 175.311 174.990 0.084 0.000 1.340 105 C CA -0.767 58.194 59.018 -0.094 0.000 1.265 105 C CB 0.988 28.756 27.740 0.047 0.000 1.563 105 C HN 0.872 nan 8.230 nan 0.000 0.471 106 D N 0.846 121.298 120.400 0.087 0.000 2.301 106 D HA 0.323 4.963 4.640 0.000 0.000 0.206 106 D C 0.741 177.241 176.300 0.333 0.000 0.979 106 D CA 1.444 55.533 54.000 0.149 0.000 0.874 106 D CB 0.756 41.664 40.800 0.180 0.000 0.968 106 D HN 1.018 nan 8.370 nan 0.000 0.510 107 A N 0.509 123.554 122.820 0.376 0.000 2.515 107 A HA 0.592 4.913 4.320 0.000 0.000 0.298 107 A C -1.761 176.002 177.584 0.299 0.000 1.059 107 A CA -0.571 51.729 52.037 0.439 0.000 0.698 107 A CB 1.925 21.189 19.000 0.440 0.000 1.289 107 A HN 0.059 nan 8.150 nan 0.000 0.404 108 L N 2.112 123.457 121.223 0.205 0.000 2.385 108 L HA 0.760 5.100 4.340 0.000 0.000 0.273 108 L C -1.384 175.522 176.870 0.060 0.000 0.990 108 L CA -0.309 54.560 54.840 0.049 0.000 0.821 108 L CB 1.418 43.382 42.059 -0.159 0.000 1.279 108 L HN 0.609 nan 8.230 nan 0.000 0.412 109 I N 6.060 126.650 120.570 0.034 0.000 2.362 109 I HA 0.412 4.582 4.170 0.000 0.000 0.289 109 I C -0.591 175.492 176.117 -0.055 0.000 0.994 109 I CA -0.433 60.882 61.300 0.026 0.000 1.158 109 I CB 1.655 39.668 38.000 0.020 0.000 1.315 109 I HN 0.494 nan 8.210 nan 0.000 0.451 110 I N 6.000 126.504 120.570 -0.109 0.000 2.321 110 I HA 0.445 4.615 4.170 0.000 0.000 0.291 110 I C 0.392 176.458 176.117 -0.085 0.000 0.998 110 I CA -0.062 61.150 61.300 -0.147 0.000 1.227 110 I CB 1.569 39.350 38.000 -0.366 0.000 1.368 110 I HN 0.682 nan 8.210 nan 0.000 0.466 111 A N 3.504 126.296 122.820 -0.047 0.000 3.308 111 A HA 0.264 4.585 4.320 0.000 0.000 0.275 111 A C 0.716 178.299 177.584 -0.002 0.000 0.950 111 A CA -0.335 51.688 52.037 -0.022 0.000 0.987 111 A CB -0.328 18.654 19.000 -0.030 0.000 1.146 111 A HN 0.728 nan 8.150 nan 0.000 0.488 112 T N -2.557 112.012 114.554 0.024 0.000 3.107 112 T HA 0.465 4.815 4.350 0.000 0.000 0.249 112 T C 1.126 175.860 174.700 0.057 0.000 1.096 112 T CA 0.751 62.878 62.100 0.045 0.000 1.012 112 T CB -0.282 68.643 68.868 0.094 0.000 0.977 112 T HN 2.111 nan 8.240 nan 0.000 0.527 113 G N 0.630 109.465 108.800 0.059 0.000 2.828 113 G HA2 0.329 4.290 3.960 0.000 0.000 0.463 113 G HA3 0.329 4.290 3.960 0.000 0.000 0.463 113 G C -0.290 174.654 174.900 0.073 0.000 1.394 113 G CA -0.546 44.600 45.100 0.076 0.000 0.862 113 G HN 1.475 nan 8.290 nan 0.000 0.540 114 A N -0.086 122.794 122.820 0.101 0.000 2.872 114 A HA 0.757 5.077 4.320 0.000 0.000 0.305 114 A C 0.137 177.845 177.584 0.207 0.000 1.171 114 A CA 0.787 52.890 52.037 0.110 0.000 0.782 114 A CB 0.620 19.714 19.000 0.158 0.000 1.329 114 A HN 1.861 nan 8.150 nan 0.000 0.432 115 S N 1.240 117.039 115.700 0.165 0.000 2.564 115 S HA 0.534 5.004 4.470 0.000 0.000 0.278 115 S C 0.799 175.484 174.600 0.142 0.000 1.333 115 S CA 0.125 58.428 58.200 0.171 0.000 1.048 115 S CB 1.242 64.514 63.200 0.120 0.000 0.900 115 S HN 1.350 nan 8.310 nan 0.000 0.505 116 A N 3.783 126.649 122.820 0.076 0.000 2.401 116 A HA 0.375 4.695 4.320 0.000 0.000 0.259 116 A C 0.456 177.858 177.584 -0.302 0.000 1.103 116 A CA -0.430 51.451 52.037 -0.259 0.000 0.789 116 A CB 0.213 19.024 19.000 -0.315 0.000 1.035 116 A HN 0.812 nan 8.150 nan 0.000 0.491 117 R N 0.802 121.079 120.500 -0.371 0.000 2.500 117 R HA 0.526 4.866 4.340 0.000 0.000 0.277 117 R C -1.288 174.721 176.300 -0.485 0.000 1.026 117 R CA -0.141 55.816 56.100 -0.238 0.000 1.058 117 R CB 0.805 31.030 30.300 -0.125 0.000 1.078 117 R HN 0.748 nan 8.270 nan 0.000 0.509 118 Y N -0.110 120.184 120.300 -0.010 0.000 2.659 118 Y HA 0.222 4.772 4.550 0.000 0.000 0.333 118 Y C 1.320 177.224 175.900 0.006 0.000 1.064 118 Y CA -0.813 57.287 58.100 -0.000 0.000 1.141 118 Y CB 1.111 39.574 38.460 0.005 0.000 1.316 118 Y HN 0.330 nan 8.280 nan 0.000 0.509 119 L N 0.818 122.160 121.223 0.199 0.000 2.217 119 L HA 0.106 4.447 4.340 0.000 0.000 0.211 119 L C 1.453 178.380 176.870 0.095 0.000 1.107 119 L CA 1.222 56.129 54.840 0.113 0.000 0.783 119 L CB -0.529 41.588 42.059 0.097 0.000 0.919 119 L HN 1.078 nan 8.230 nan 0.000 0.442 120 G N 0.027 108.890 108.800 0.106 0.000 2.132 120 G HA2 -0.232 3.728 3.960 0.000 0.000 0.234 120 G HA3 -0.232 3.728 3.960 0.000 0.000 0.234 120 G C -0.184 174.738 174.900 0.037 0.000 0.989 120 G CA -0.418 44.719 45.100 0.062 0.000 0.676 120 G HN 0.072 nan 8.290 nan 0.000 0.522 121 L N 1.027 122.275 121.223 0.042 0.000 2.350 121 L HA 0.477 4.817 4.340 0.000 0.000 0.275 121 L C -0.134 176.745 176.870 0.015 0.000 1.099 121 L CA -1.753 53.105 54.840 0.030 0.000 0.808 121 L CB 1.087 43.171 42.059 0.042 0.000 1.149 121 L HN -0.067 nan 8.230 nan 0.000 0.442 122 P HA -0.094 nan 4.420 nan 0.000 0.220 122 P C 1.278 178.569 177.300 -0.015 0.000 1.152 122 P CA 1.044 64.134 63.100 -0.017 0.000 0.812 122 P CB 0.225 31.913 31.700 -0.021 0.000 0.792 123 S N 0.280 115.995 115.700 0.025 0.000 2.402 123 S HA -0.177 4.293 4.470 0.000 0.000 0.229 123 S C 2.151 176.848 174.600 0.161 0.000 1.021 123 S CA 0.941 59.192 58.200 0.084 0.000 0.974 123 S CB -1.154 62.125 63.200 0.133 0.000 0.800 123 S HN 0.251 nan 8.310 nan 0.000 0.484 124 E N 1.392 121.656 120.200 0.106 0.000 2.077 124 E HA -0.225 4.125 4.350 0.000 0.000 0.193 124 E C 2.033 178.652 176.600 0.032 0.000 0.989 124 E CA 1.197 57.659 56.400 0.102 0.000 0.800 124 E CB -0.224 29.523 29.700 0.077 0.000 0.746 124 E HN 0.535 nan 8.360 nan 0.000 0.452 125 E N 0.340 120.517 120.200 -0.038 0.000 2.058 125 E HA -0.222 4.128 4.350 0.000 0.000 0.194 125 E C 2.032 178.558 176.600 -0.123 0.000 0.997 125 E CA 1.119 57.454 56.400 -0.108 0.000 0.801 125 E CB -0.252 29.390 29.700 -0.097 0.000 0.746 125 E HN 0.402 nan 8.360 nan 0.000 0.450 126 A N 0.457 123.185 122.820 -0.155 0.000 1.892 126 A HA -0.178 4.142 4.320 0.000 0.000 0.218 126 A C 1.762 179.096 177.584 -0.418 0.000 1.188 126 A CA 1.452 53.290 52.037 -0.333 0.000 0.631 126 A CB -0.733 17.971 19.000 -0.494 0.000 0.822 126 A HN 0.200 nan 8.150 nan 0.000 0.447 127 F N 0.221 120.137 119.950 -0.058 0.000 2.732 127 F HA 0.202 4.729 4.527 0.000 0.000 0.303 127 F C 0.754 176.515 175.800 -0.065 0.000 1.110 127 F CA -0.085 57.883 58.000 -0.054 0.000 1.355 127 F CB -0.074 38.898 39.000 -0.047 0.000 1.081 127 F HN 0.000 nan 8.300 nan 0.000 0.565 128 K N 0.466 120.884 120.400 0.030 0.000 2.472 128 K HA 0.197 4.517 4.320 0.000 0.000 0.280 128 K C 1.296 177.900 176.600 0.005 0.000 1.028 128 K CA 0.945 57.216 56.287 -0.026 0.000 1.045 128 K CB -0.052 32.366 32.500 -0.137 0.000 0.902 128 K HN 0.416 nan 8.250 nan 0.000 0.478 129 G N 2.988 111.806 108.800 0.030 0.000 2.179 129 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 129 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 129 G C 0.265 175.183 174.900 0.031 0.000 0.977 129 G CA -0.142 44.977 45.100 0.031 0.000 0.641 129 G HN 0.566 nan 8.290 nan 0.000 0.533 130 R N -0.780 119.764 120.500 0.073 0.000 2.648 130 R HA 0.477 4.817 4.340 0.000 0.000 0.341 130 R C 1.174 177.551 176.300 0.128 0.000 1.154 130 R CA 0.658 56.819 56.100 0.101 0.000 1.228 130 R CB 0.345 30.733 30.300 0.146 0.000 1.311 130 R HN 1.290 nan 8.270 nan 0.000 0.659 131 G N -0.602 108.248 108.800 0.083 0.000 2.480 131 G HA2 -0.218 3.742 3.960 0.000 0.000 0.193 131 G HA3 -0.218 3.742 3.960 0.000 0.000 0.193 131 G C -0.217 174.599 174.900 -0.140 0.000 1.004 131 G CA -0.236 44.864 45.100 0.001 0.000 0.696 131 G HN 0.094 nan 8.290 nan 0.000 0.478 132 V N 1.468 121.345 119.914 -0.062 0.000 2.435 132 V HA 0.825 4.945 4.120 0.000 0.000 0.290 132 V C 0.247 176.294 176.094 -0.079 0.000 1.030 132 V CA 0.291 62.533 62.300 -0.098 0.000 0.881 132 V CB 1.541 33.379 31.823 0.025 0.000 0.983 132 V HN 0.753 nan 8.190 nan 0.000 0.445 133 S N 3.220 118.815 115.700 -0.175 0.000 2.607 133 S HA 0.796 5.266 4.470 0.000 0.000 0.273 133 S C 0.010 174.659 174.600 0.082 0.000 1.148 133 S CA 0.205 58.385 58.200 -0.034 0.000 0.833 133 S CB 2.155 65.251 63.200 -0.174 0.000 1.130 133 S HN 1.055 nan 8.310 nan 0.000 0.470 134 A N 0.957 123.895 122.820 0.196 0.000 2.589 134 A HA 0.509 4.829 4.320 0.000 0.000 0.283 134 A C 0.131 177.847 177.584 0.220 0.000 1.187 134 A CA -0.174 51.936 52.037 0.122 0.000 0.957 134 A CB -0.639 18.302 19.000 -0.098 0.000 1.175 134 A HN 0.946 nan 8.150 nan 0.000 0.532 135 C N -0.178 119.323 119.300 0.335 0.000 2.571 135 C HA 0.631 5.091 4.460 0.000 0.000 0.343 135 C C 1.511 176.735 174.990 0.389 0.000 1.082 135 C CA 0.017 59.214 59.018 0.299 0.000 1.339 135 C CB 0.148 28.030 27.740 0.236 0.000 1.893 135 C HN 0.654 nan 8.230 nan 0.000 0.445 136 A N 3.611 126.568 122.820 0.228 0.000 1.930 136 A HA -0.019 4.301 4.320 0.000 0.000 0.217 136 A C 2.047 179.619 177.584 -0.020 0.000 1.175 136 A CA 2.493 54.508 52.037 -0.038 0.000 0.627 136 A CB -0.690 18.177 19.000 -0.222 0.000 0.815 136 A HN 0.840 nan 8.150 nan 0.000 0.443 137 T N 0.249 114.651 114.554 -0.254 0.000 2.788 137 T HA -0.111 4.239 4.350 0.000 0.000 0.268 137 T C 2.237 176.930 174.700 -0.013 0.000 1.044 137 T CA 1.791 63.667 62.100 -0.374 0.000 1.139 137 T CB -0.262 68.376 68.868 -0.383 0.000 0.867 137 T HN 0.513 nan 8.240 nan 0.000 0.454 138 S N 1.295 117.046 115.700 0.085 0.000 2.357 138 S HA -0.051 4.419 4.470 0.000 0.000 0.221 138 S C 1.458 176.160 174.600 0.169 0.000 1.031 138 S CA 0.923 59.209 58.200 0.144 0.000 0.982 138 S CB -0.132 63.192 63.200 0.205 0.000 0.853 138 S HN 0.461 nan 8.310 nan 0.000 0.458 139 D N 0.187 120.799 120.400 0.353 0.000 2.398 139 D HA 0.230 4.870 4.640 0.000 0.000 0.210 139 D C 1.777 178.449 176.300 0.621 0.000 1.094 139 D CA 0.237 54.565 54.000 0.547 0.000 0.839 139 D CB -0.250 41.059 40.800 0.849 0.000 0.963 139 D HN 0.391 nan 8.370 nan 0.000 0.506 140 G N 0.466 109.533 108.800 0.445 0.000 2.422 140 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 140 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 140 G C 1.265 176.385 174.900 0.366 0.000 1.146 140 G CA 0.141 45.471 45.100 0.383 0.000 0.769 140 G HN 0.200 nan 8.290 nan 0.000 0.547 141 F N 0.764 120.707 119.950 -0.011 0.000 2.451 141 F HA 0.171 4.697 4.527 -0.000 0.000 0.299 141 F C 1.909 177.638 175.800 -0.119 0.000 1.101 141 F CA -0.089 57.846 58.000 -0.107 0.000 1.436 141 F CB -0.090 38.790 39.000 -0.200 0.000 1.074 141 F HN 0.108 nan 8.300 nan 0.000 0.553 142 F N -1.468 118.476 119.950 -0.009 0.000 2.269 142 F HA -0.173 4.354 4.527 0.000 0.000 0.301 142 F C 1.319 176.716 175.800 -0.671 0.000 1.082 142 F CA 0.982 58.757 58.000 -0.374 0.000 1.360 142 F CB -1.377 37.339 39.000 -0.474 0.000 1.041 142 F HN -0.034 nan 8.300 nan 0.000 0.512 143 Y N -0.418 120.013 120.300 0.220 0.000 2.625 143 Y HA 0.242 4.793 4.550 0.001 0.000 0.285 143 Y C 1.001 176.909 175.900 0.014 0.000 1.168 143 Y CA -0.931 57.252 58.100 0.139 0.000 1.250 143 Y CB -0.520 38.082 38.460 0.237 0.000 1.130 143 Y HN -0.207 nan 8.280 nan 0.000 0.526 144 R N 1.729 122.174 120.500 -0.092 0.000 2.502 144 R HA -0.086 4.254 4.340 0.000 0.000 0.292 144 R C 0.128 176.385 176.300 -0.071 0.000 0.998 144 R CA 0.902 56.905 56.100 -0.162 0.000 1.056 144 R CB -0.300 29.701 30.300 -0.498 0.000 0.939 144 R HN 0.658 nan 8.270 nan 0.000 0.411 145 N N 1.532 120.220 118.700 -0.021 0.000 2.782 145 N HA -0.224 4.516 4.740 0.000 0.000 0.251 145 N C -1.101 174.431 175.510 0.038 0.000 1.101 145 N CA 0.858 53.908 53.050 -0.001 0.000 0.764 145 N CB -0.464 38.010 38.487 -0.022 0.000 1.122 145 N HN 0.685 nan 8.380 nan 0.000 0.561 146 Q N 0.028 119.879 119.800 0.085 0.000 2.445 146 Q HA 0.472 4.813 4.340 0.000 0.000 0.281 146 Q C -0.601 175.482 176.000 0.137 0.000 1.101 146 Q CA -0.921 54.956 55.803 0.124 0.000 0.833 146 Q CB 1.696 30.549 28.738 0.192 0.000 1.416 146 Q HN 0.061 nan 8.270 nan 0.000 0.451 147 K N 0.521 121.001 120.400 0.134 0.000 2.174 147 K HA 0.552 4.873 4.320 0.000 0.000 0.275 147 K C -0.995 175.691 176.600 0.143 0.000 1.015 147 K CA -0.378 56.002 56.287 0.155 0.000 0.933 147 K CB 1.440 34.035 32.500 0.158 0.000 1.025 147 K HN 0.153 nan 8.250 nan 0.000 0.463 148 V N 1.286 121.305 119.914 0.176 0.000 2.925 148 V HA 0.699 4.819 4.120 0.000 0.000 0.311 148 V C -1.284 174.928 176.094 0.197 0.000 1.104 148 V CA -0.686 61.700 62.300 0.143 0.000 0.954 148 V CB 2.089 34.002 31.823 0.151 0.000 1.022 148 V HN 0.939 nan 8.190 nan 0.000 0.427 149 A N 3.715 126.634 122.820 0.165 0.000 2.374 149 A HA 0.933 5.254 4.320 0.000 0.000 0.317 149 A C -1.376 176.342 177.584 0.222 0.000 1.094 149 A CA -0.565 51.579 52.037 0.179 0.000 0.765 149 A CB 1.997 21.046 19.000 0.081 0.000 1.268 149 A HN 0.757 nan 8.150 nan 0.000 0.438 150 V N 2.430 122.465 119.914 0.202 0.000 2.588 150 V HA 0.513 4.633 4.120 0.000 0.000 0.304 150 V C -0.513 175.682 176.094 0.168 0.000 1.042 150 V CA -0.329 62.092 62.300 0.201 0.000 0.877 150 V CB 1.507 33.411 31.823 0.136 0.000 0.996 150 V HN 0.823 nan 8.190 nan 0.000 0.425 151 I N 3.522 124.181 120.570 0.149 0.000 2.474 151 I HA 0.952 5.122 4.170 0.000 0.000 0.294 151 I C 0.182 176.371 176.117 0.121 0.000 1.005 151 I CA 0.311 61.699 61.300 0.146 0.000 1.113 151 I CB 1.736 39.808 38.000 0.120 0.000 1.289 151 I HN 0.863 nan 8.210 nan 0.000 0.436 152 G N 3.490 112.370 108.800 0.134 0.000 2.350 152 G HA2 0.343 4.303 3.960 0.000 0.000 0.304 152 G HA3 0.343 4.303 3.960 0.000 0.000 0.304 152 G C -0.375 174.459 174.900 -0.110 0.000 1.421 152 G CA -0.187 44.937 45.100 0.040 0.000 0.934 152 G HN 0.907 nan 8.290 nan 0.000 0.632 153 G N -1.180 107.441 108.800 -0.298 0.000 3.581 153 G HA2 0.635 4.595 3.960 0.000 0.000 0.248 153 G HA3 0.635 4.595 3.960 0.000 0.000 0.248 153 G C 0.655 175.504 174.900 -0.085 0.000 1.037 153 G CA 1.244 45.960 45.100 -0.641 0.000 0.902 153 G HN 1.375 nan 8.290 nan 0.000 0.512 154 G N 0.581 109.375 108.800 -0.011 0.000 2.782 154 G HA2 0.293 4.253 3.960 0.000 0.000 0.201 154 G HA3 0.293 4.253 3.960 0.000 0.000 0.201 154 G C 0.701 175.623 174.900 0.037 0.000 1.374 154 G CA -0.178 44.942 45.100 0.034 0.000 1.039 154 G HN 0.077 nan 8.290 nan 0.000 0.576 155 N N -0.789 117.927 118.700 0.027 0.000 2.120 155 N HA -0.077 4.664 4.740 0.000 0.000 0.188 155 N C 2.345 177.856 175.510 0.002 0.000 1.024 155 N CA 1.884 54.939 53.050 0.010 0.000 0.852 155 N CB -0.047 38.446 38.487 0.010 0.000 1.003 155 N HN 0.383 nan 8.380 nan 0.000 0.424 156 T N -0.040 114.528 114.554 0.024 0.000 2.746 156 T HA -0.096 4.255 4.350 0.000 0.000 0.267 156 T C 1.934 176.642 174.700 0.013 0.000 1.039 156 T CA 1.267 63.388 62.100 0.034 0.000 1.142 156 T CB -0.411 68.507 68.868 0.084 0.000 0.866 156 T HN 0.339 nan 8.240 nan 0.000 0.444 157 A N 0.872 123.696 122.820 0.007 0.000 1.898 157 A HA -0.020 4.300 4.320 0.000 0.000 0.216 157 A C 2.562 180.106 177.584 -0.066 0.000 1.181 157 A CA 1.224 53.260 52.037 -0.002 0.000 0.620 157 A CB -0.896 18.119 19.000 0.024 0.000 0.819 157 A HN 0.360 nan 8.150 nan 0.000 0.442 158 V N 0.114 119.959 119.914 -0.116 0.000 2.427 158 V HA -0.232 3.889 4.120 0.000 0.000 0.248 158 V C 2.353 178.383 176.094 -0.106 0.000 1.051 158 V CA 2.113 64.298 62.300 -0.193 0.000 1.048 158 V CB -0.810 30.888 31.823 -0.209 0.000 0.666 158 V HN 0.619 nan 8.190 nan 0.000 0.456 159 E N -0.231 119.932 120.200 -0.060 0.000 2.077 159 E HA -0.196 4.155 4.350 0.000 0.000 0.193 159 E C 2.310 178.903 176.600 -0.012 0.000 0.989 159 E CA 1.182 57.560 56.400 -0.037 0.000 0.800 159 E CB -0.092 29.584 29.700 -0.040 0.000 0.746 159 E HN 0.581 nan 8.360 nan 0.000 0.452 160 E N 0.383 120.572 120.200 -0.018 0.000 2.106 160 E HA -0.126 4.224 4.350 0.000 0.000 0.192 160 E C 1.987 178.580 176.600 -0.011 0.000 0.984 160 E CA 0.915 57.308 56.400 -0.010 0.000 0.806 160 E CB -0.085 29.613 29.700 -0.003 0.000 0.750 160 E HN 0.210 nan 8.360 nan 0.000 0.458 161 A N 0.851 123.648 122.820 -0.039 0.000 1.970 161 A HA -0.076 4.244 4.320 0.000 0.000 0.216 161 A C 2.137 179.689 177.584 -0.054 0.000 1.170 161 A CA 0.581 52.584 52.037 -0.055 0.000 0.645 161 A CB -0.232 18.718 19.000 -0.084 0.000 0.816 161 A HN 0.109 nan 8.150 nan 0.000 0.447 162 L N -1.684 119.514 121.223 -0.043 0.000 2.056 162 L HA -0.080 4.261 4.340 0.000 0.000 0.207 162 L C 2.290 179.158 176.870 -0.003 0.000 1.078 162 L CA 1.849 56.668 54.840 -0.036 0.000 0.749 162 L CB -1.335 40.702 42.059 -0.037 0.000 0.901 162 L HN 0.612 nan 8.230 nan 0.000 0.433 163 Y N -1.130 119.118 120.300 -0.087 0.000 2.181 163 Y HA -0.234 4.316 4.550 0.000 0.000 0.288 163 Y C 2.280 178.130 175.900 -0.084 0.000 1.146 163 Y CA 1.372 59.425 58.100 -0.078 0.000 1.164 163 Y CB -0.042 38.369 38.460 -0.081 0.000 0.982 163 Y HN 0.077 nan 8.280 nan 0.000 0.515 164 L N 0.317 121.515 121.223 -0.042 0.000 2.217 164 L HA -0.138 4.202 4.340 0.000 0.000 0.211 164 L C 2.689 179.480 176.870 -0.131 0.000 1.107 164 L CA 1.946 56.708 54.840 -0.130 0.000 0.783 164 L CB -1.476 40.494 42.059 -0.148 0.000 0.919 164 L HN 0.490 nan 8.230 nan 0.000 0.442 165 S N -1.433 114.202 115.700 -0.109 0.000 2.469 165 S HA -0.161 4.309 4.470 0.000 0.000 0.238 165 S C 1.499 176.041 174.600 -0.098 0.000 0.998 165 S CA 1.285 59.431 58.200 -0.090 0.000 0.957 165 S CB -0.802 62.350 63.200 -0.080 0.000 0.764 165 S HN 0.590 nan 8.310 nan 0.000 0.514 166 N N 0.569 119.182 118.700 -0.146 0.000 2.422 166 N HA 0.324 5.065 4.740 0.000 0.000 0.181 166 N C 1.274 176.716 175.510 -0.114 0.000 1.080 166 N CA 0.787 53.755 53.050 -0.136 0.000 0.893 166 N CB 0.010 38.385 38.487 -0.186 0.000 0.973 166 N HN 0.454 nan 8.380 nan 0.000 0.456 167 I N -0.186 120.315 120.570 -0.115 0.000 3.443 167 I HA 0.189 4.359 4.170 0.000 0.000 0.277 167 I C 0.741 176.846 176.117 -0.020 0.000 1.169 167 I CA -0.217 61.053 61.300 -0.050 0.000 1.419 167 I CB 0.033 38.007 38.000 -0.042 0.000 1.331 167 I HN -0.027 nan 8.210 nan 0.000 0.458 168 A N 0.977 123.792 122.820 -0.007 0.000 2.386 168 A HA 0.244 4.564 4.320 0.000 0.000 0.248 168 A C 1.449 179.040 177.584 0.012 0.000 1.082 168 A CA 0.382 52.438 52.037 0.032 0.000 0.789 168 A CB 0.311 19.338 19.000 0.045 0.000 1.025 168 A HN 0.401 nan 8.150 nan 0.000 0.490 169 S N 0.481 116.199 115.700 0.031 0.000 2.387 169 S HA 0.003 4.473 4.470 0.000 0.000 0.226 169 S C 0.470 175.077 174.600 0.011 0.000 1.026 169 S CA 1.043 59.254 58.200 0.019 0.000 0.972 169 S CB -0.433 62.786 63.200 0.033 0.000 0.814 169 S HN 0.906 nan 8.310 nan 0.000 0.477 170 E N -0.710 119.505 120.200 0.025 0.000 2.412 170 E HA 0.654 5.005 4.350 0.000 0.000 0.279 170 E C -1.966 174.623 176.600 -0.018 0.000 0.984 170 E CA -1.227 55.155 56.400 -0.030 0.000 0.788 170 E CB 1.935 31.604 29.700 -0.051 0.000 1.277 170 E HN -0.026 nan 8.360 nan 0.000 0.455 171 V N 1.749 121.593 119.914 -0.117 0.000 2.483 171 V HA 0.257 4.378 4.120 0.000 0.000 0.297 171 V C -0.818 175.191 176.094 -0.141 0.000 1.027 171 V CA -0.743 61.526 62.300 -0.050 0.000 0.855 171 V CB 1.497 33.292 31.823 -0.046 0.000 0.995 171 V HN 0.640 nan 8.190 nan 0.000 0.424 172 H N 5.524 124.662 119.070 0.113 0.000 2.685 172 H HA 0.371 4.927 4.556 0.000 0.000 0.286 172 H C -0.417 175.042 175.328 0.219 0.000 1.102 172 H CA -0.230 55.947 56.048 0.215 0.000 1.254 172 H CB 1.708 31.575 29.762 0.175 0.000 1.397 172 H HN 0.427 nan 8.280 nan 0.000 0.473 173 L N 5.781 127.169 121.223 0.274 0.000 2.281 173 L HA 0.312 4.652 4.340 0.000 0.000 0.285 173 L C -0.311 176.788 176.870 0.382 0.000 1.074 173 L CA -0.435 54.546 54.840 0.235 0.000 0.817 173 L CB 0.354 42.462 42.059 0.082 0.000 1.168 173 L HN 0.465 nan 8.230 nan 0.000 0.434 174 I N 4.089 124.862 120.570 0.339 0.000 2.404 174 I HA 0.386 4.556 4.170 0.000 0.000 0.293 174 I C -0.752 175.579 176.117 0.357 0.000 0.992 174 I CA -0.632 60.857 61.300 0.316 0.000 1.149 174 I CB 1.594 39.705 38.000 0.185 0.000 1.315 174 I HN 0.541 nan 8.210 nan 0.000 0.446 175 H N 4.679 123.837 119.070 0.147 0.000 3.046 175 H HA 0.439 4.995 4.556 0.000 0.000 0.363 175 H C -0.086 175.218 175.328 -0.040 0.000 1.203 175 H CA -0.982 55.078 56.048 0.019 0.000 1.169 175 H CB 1.884 31.530 29.762 -0.193 0.000 1.851 175 H HN 0.473 nan 8.280 nan 0.000 0.546 176 R N 1.315 121.566 120.500 -0.415 0.000 2.090 176 R HA 0.124 4.464 4.340 0.000 0.000 0.228 176 R C 0.628 176.631 176.300 -0.494 0.000 1.110 176 R CA 0.455 56.333 56.100 -0.372 0.000 0.973 176 R CB 0.197 30.341 30.300 -0.261 0.000 0.869 176 R HN 0.326 nan 8.270 nan 0.000 0.440 177 R N 0.999 120.947 120.500 -0.920 0.000 2.580 177 R HA 0.014 4.354 4.340 0.000 0.000 0.267 177 R C -0.032 176.046 176.300 -0.370 0.000 1.125 177 R CA -0.131 55.655 56.100 -0.523 0.000 1.188 177 R CB 0.282 30.321 30.300 -0.435 0.000 1.155 177 R HN -0.054 nan 8.270 nan 0.000 0.586 178 D N -0.317 119.957 120.400 -0.210 0.000 2.894 178 D HA 0.272 4.913 4.640 0.000 0.000 0.248 178 D C -0.603 175.622 176.300 -0.126 0.000 1.291 178 D CA 0.098 54.013 54.000 -0.142 0.000 0.840 178 D CB -0.018 40.736 40.800 -0.077 0.000 1.044 178 D HN 0.659 nan 8.370 nan 0.000 0.484 179 G N -0.580 108.088 108.800 -0.221 0.000 2.411 179 G HA2 0.358 4.318 3.960 0.000 0.000 0.295 179 G HA3 0.358 4.318 3.960 0.000 0.000 0.295 179 G C -1.513 173.211 174.900 -0.293 0.000 1.542 179 G CA -0.900 44.102 45.100 -0.165 0.000 0.814 179 G HN 0.008 nan 8.290 nan 0.000 0.557 180 F N 0.118 120.132 119.950 0.107 0.000 2.425 180 F HA 0.568 5.095 4.527 0.000 0.000 0.331 180 F C 1.207 177.025 175.800 0.030 0.000 1.085 180 F CA -0.822 57.208 58.000 0.049 0.000 1.028 180 F CB 2.131 41.134 39.000 0.006 0.000 1.177 180 F HN 0.299 nan 8.300 nan 0.000 0.487 181 R N 1.858 122.456 120.500 0.163 0.000 3.956 181 R HA 0.703 5.044 4.340 0.000 0.000 0.237 181 R C -0.669 175.685 176.300 0.089 0.000 1.552 181 R CA -0.300 55.858 56.100 0.097 0.000 1.529 181 R CB 0.037 30.377 30.300 0.066 0.000 1.376 181 R HN 0.557 nan 8.270 nan 0.000 0.733 182 A N 0.933 123.810 122.820 0.095 0.000 2.479 182 A HA 0.408 4.729 4.320 0.000 0.000 0.296 182 A C -0.709 176.895 177.584 0.035 0.000 1.121 182 A CA -0.960 51.110 52.037 0.056 0.000 0.743 182 A CB 1.029 20.057 19.000 0.046 0.000 1.323 182 A HN 0.486 nan 8.150 nan 0.000 0.415 183 E N 0.468 120.677 120.200 0.015 0.000 2.442 183 E HA 0.048 4.398 4.350 0.000 0.000 0.262 183 E C 0.616 177.220 176.600 0.006 0.000 1.004 183 E CA 0.337 56.741 56.400 0.008 0.000 0.928 183 E CB 0.682 30.381 29.700 -0.002 0.000 0.937 183 E HN 0.596 nan 8.360 nan 0.000 0.446 184 K N 2.305 122.709 120.400 0.008 0.000 2.097 184 K HA -0.280 4.040 4.320 0.000 0.000 0.214 184 K C 1.618 178.217 176.600 -0.002 0.000 1.052 184 K CA 1.696 57.987 56.287 0.006 0.000 0.932 184 K CB -0.441 32.062 32.500 0.006 0.000 0.716 184 K HN 0.477 nan 8.250 nan 0.000 0.455 185 I N -0.186 120.380 120.570 -0.007 0.000 2.439 185 I HA -0.060 4.110 4.170 0.000 0.000 0.251 185 I C 1.824 177.929 176.117 -0.020 0.000 1.139 185 I CA 0.826 62.119 61.300 -0.012 0.000 1.438 185 I CB -0.123 37.869 38.000 -0.013 0.000 1.085 185 I HN 0.128 nan 8.210 nan 0.000 0.427 186 L N 0.173 121.382 121.223 -0.023 0.000 2.046 186 L HA -0.144 4.196 4.340 0.000 0.000 0.208 186 L C 2.289 179.132 176.870 -0.046 0.000 1.077 186 L CA 1.905 56.723 54.840 -0.037 0.000 0.747 186 L CB -0.565 41.471 42.059 -0.037 0.000 0.896 186 L HN 0.204 nan 8.230 nan 0.000 0.432 187 I N -1.081 119.472 120.570 -0.028 0.000 2.439 187 I HA -0.268 3.902 4.170 0.000 0.000 0.251 187 I C 2.437 178.542 176.117 -0.020 0.000 1.139 187 I CA 0.867 62.154 61.300 -0.023 0.000 1.438 187 I CB -0.260 37.751 38.000 0.019 0.000 1.085 187 I HN 0.219 nan 8.210 nan 0.000 0.427 188 K N 1.217 121.608 120.400 -0.015 0.000 2.026 188 K HA -0.194 4.126 4.320 0.000 0.000 0.208 188 K C 2.437 179.023 176.600 -0.024 0.000 1.048 188 K CA 1.410 57.689 56.287 -0.014 0.000 0.929 188 K CB -0.122 32.372 32.500 -0.010 0.000 0.713 188 K HN 0.031 nan 8.250 nan 0.000 0.439 189 R N 0.475 120.956 120.500 -0.032 0.000 2.092 189 R HA -0.101 4.239 4.340 0.000 0.000 0.231 189 R C 2.341 178.610 176.300 -0.051 0.000 1.119 189 R CA 1.288 57.365 56.100 -0.038 0.000 0.970 189 R CB -0.496 29.781 30.300 -0.038 0.000 0.864 189 R HN 0.317 nan 8.270 nan 0.000 0.440 190 L N 0.704 121.886 121.223 -0.068 0.000 2.012 190 L HA -0.184 4.156 4.340 0.000 0.000 0.210 190 L C 2.129 178.958 176.870 -0.068 0.000 1.073 190 L CA 1.795 56.578 54.840 -0.096 0.000 0.748 190 L CB -0.409 41.560 42.059 -0.150 0.000 0.891 190 L HN 0.099 nan 8.230 nan 0.000 0.431 191 M N -0.674 118.901 119.600 -0.042 0.000 2.229 191 M HA -0.140 4.341 4.480 0.000 0.000 0.264 191 M C 1.866 178.150 176.300 -0.026 0.000 1.063 191 M CA 1.180 56.465 55.300 -0.024 0.000 1.114 191 M CB -1.399 31.197 32.600 -0.006 0.000 1.387 191 M HN 0.266 nan 8.290 nan 0.000 0.420 192 D N 0.423 120.805 120.400 -0.029 0.000 2.097 192 D HA -0.131 4.510 4.640 0.000 0.000 0.195 192 D C 1.986 178.265 176.300 -0.034 0.000 0.989 192 D CA 1.168 55.151 54.000 -0.028 0.000 0.827 192 D CB -0.088 40.695 40.800 -0.027 0.000 0.966 192 D HN 0.331 nan 8.370 nan 0.000 0.456 193 K N 0.216 120.590 120.400 -0.045 0.000 2.228 193 K HA 0.014 4.335 4.320 0.000 0.000 0.202 193 K C 2.080 178.647 176.600 -0.055 0.000 1.051 193 K CA 0.227 56.483 56.287 -0.052 0.000 0.960 193 K CB 0.148 32.611 32.500 -0.062 0.000 0.743 193 K HN 0.069 nan 8.250 nan 0.000 0.458 194 V N 1.948 121.829 119.914 -0.054 0.000 2.307 194 V HA -0.193 3.927 4.120 0.000 0.000 0.245 194 V C 2.252 178.323 176.094 -0.039 0.000 1.045 194 V CA 1.703 63.972 62.300 -0.052 0.000 1.024 194 V CB -0.222 31.576 31.823 -0.043 0.000 0.651 194 V HN 0.258 nan 8.190 nan 0.000 0.449 195 E N 1.076 121.258 120.200 -0.030 0.000 2.028 195 E HA -0.092 4.258 4.350 0.000 0.000 0.190 195 E C 1.530 178.116 176.600 -0.023 0.000 0.984 195 E CA 1.284 57.670 56.400 -0.022 0.000 0.800 195 E CB -0.520 29.171 29.700 -0.016 0.000 0.758 195 E HN 0.827 nan 8.360 nan 0.000 0.448 196 N N 0.163 118.848 118.700 -0.025 0.000 2.575 196 N HA 0.164 4.904 4.740 0.000 0.000 0.275 196 N C 0.532 176.025 175.510 -0.028 0.000 1.202 196 N CA 0.316 53.352 53.050 -0.023 0.000 0.945 196 N CB 1.012 39.486 38.487 -0.020 0.000 1.247 196 N HN 0.051 nan 8.380 nan 0.000 0.510 197 G N 1.106 109.886 108.800 -0.033 0.000 2.593 197 G HA2 -0.071 3.889 3.960 0.000 0.000 0.103 197 G HA3 -0.071 3.889 3.960 0.000 0.000 0.103 197 G C -0.311 174.559 174.900 -0.050 0.000 1.103 197 G CA -0.556 44.521 45.100 -0.038 0.000 1.109 197 G HN 0.173 nan 8.290 nan 0.000 0.516 198 N N -0.408 118.258 118.700 -0.057 0.000 2.309 198 N HA 0.042 4.783 4.740 0.000 0.000 0.182 198 N C 0.278 175.725 175.510 -0.105 0.000 1.018 198 N CA 0.571 53.578 53.050 -0.071 0.000 0.876 198 N CB -0.008 38.441 38.487 -0.063 0.000 0.972 198 N HN 0.312 nan 8.380 nan 0.000 0.434 199 I N 1.707 122.215 120.570 -0.105 0.000 2.339 199 I HA 0.241 4.412 4.170 0.000 0.000 0.290 199 I C -0.824 175.210 176.117 -0.138 0.000 0.994 199 I CA -0.594 60.631 61.300 -0.125 0.000 1.191 199 I CB 1.638 39.576 38.000 -0.103 0.000 1.343 199 I HN -0.103 nan 8.210 nan 0.000 0.458 200 I N 7.236 127.683 120.570 -0.205 0.000 2.321 200 I HA 0.216 4.387 4.170 0.000 0.000 0.291 200 I C -0.337 175.675 176.117 -0.175 0.000 0.998 200 I CA -0.378 60.798 61.300 -0.206 0.000 1.227 200 I CB 1.024 38.860 38.000 -0.274 0.000 1.368 200 I HN 0.299 nan 8.210 nan 0.000 0.466 201 L N 7.047 128.154 121.223 -0.193 0.000 2.326 201 L HA 0.330 4.670 4.340 0.000 0.000 0.278 201 L C 0.012 176.691 176.870 -0.318 0.000 1.092 201 L CA 0.054 54.838 54.840 -0.092 0.000 0.810 201 L CB 0.141 42.217 42.059 0.027 0.000 1.153 201 L HN 0.479 nan 8.230 nan 0.000 0.439 202 H N 1.886 121.064 119.070 0.180 0.000 2.429 202 H HA 0.209 4.765 4.556 0.000 0.000 0.231 202 H C -0.130 175.269 175.328 0.119 0.000 1.416 202 H CA -0.377 55.753 56.048 0.136 0.000 1.443 202 H CB 0.515 30.357 29.762 0.134 0.000 1.591 202 H HN 0.578 nan 8.280 nan 0.000 0.507 203 T N -1.550 113.086 114.554 0.138 0.000 2.813 203 T HA 0.036 4.386 4.350 0.000 0.000 0.297 203 T C 0.824 175.527 174.700 0.005 0.000 1.036 203 T CA -0.533 61.590 62.100 0.038 0.000 1.044 203 T CB 0.868 69.729 68.868 -0.012 0.000 0.993 203 T HN 0.524 nan 8.240 nan 0.000 0.535 204 N N 0.775 119.431 118.700 -0.073 0.000 2.727 204 N HA -0.158 4.582 4.740 0.000 0.000 0.249 204 N C -0.875 174.622 175.510 -0.021 0.000 1.048 204 N CA 0.546 53.557 53.050 -0.065 0.000 0.714 204 N CB -0.581 37.879 38.487 -0.044 0.000 0.959 204 N HN 0.445 nan 8.380 nan 0.000 0.544 205 R N -0.350 120.145 120.500 -0.007 0.000 2.686 205 R HA 0.583 4.923 4.340 0.000 0.000 0.283 205 R C -0.120 176.185 176.300 0.009 0.000 0.978 205 R CA -0.525 55.586 56.100 0.019 0.000 0.897 205 R CB 1.422 31.761 30.300 0.064 0.000 1.192 205 R HN 0.210 nan 8.270 nan 0.000 0.457 206 T N -1.263 113.295 114.554 0.006 0.000 2.912 206 T HA 0.534 4.884 4.350 0.000 0.000 0.288 206 T C -0.013 174.696 174.700 0.015 0.000 1.030 206 T CA -0.859 61.249 62.100 0.012 0.000 1.020 206 T CB 1.712 70.582 68.868 0.004 0.000 1.056 206 T HN 0.377 nan 8.240 nan 0.000 0.480 207 L N 2.139 123.376 121.223 0.024 0.000 2.281 207 L HA 0.361 4.702 4.340 0.000 0.000 0.285 207 L C 1.231 178.110 176.870 0.015 0.000 1.074 207 L CA 0.018 54.868 54.840 0.016 0.000 0.817 207 L CB 0.457 42.533 42.059 0.028 0.000 1.168 207 L HN 0.824 nan 8.230 nan 0.000 0.434 208 E N 3.094 123.298 120.200 0.006 0.000 2.127 208 E HA 0.065 4.415 4.350 0.000 0.000 0.191 208 E C -0.054 176.553 176.600 0.012 0.000 0.964 208 E CA 0.400 56.804 56.400 0.007 0.000 0.832 208 E CB 0.581 30.282 29.700 0.001 0.000 0.790 208 E HN 0.651 nan 8.360 nan 0.000 0.465 209 E N -0.290 119.915 120.200 0.009 0.000 2.388 209 E HA 0.227 4.577 4.350 0.000 0.000 0.281 209 E C -1.866 174.741 176.600 0.012 0.000 1.046 209 E CA -0.369 56.044 56.400 0.021 0.000 0.825 209 E CB 2.102 31.815 29.700 0.021 0.000 1.243 209 E HN -0.173 nan 8.360 nan 0.000 0.438 210 V N 2.559 122.496 119.914 0.038 0.000 2.417 210 V HA 0.461 4.582 4.120 0.000 0.000 0.291 210 V C 0.141 176.238 176.094 0.005 0.000 1.024 210 V CA -0.326 61.967 62.300 -0.012 0.000 0.861 210 V CB 1.331 33.165 31.823 0.019 0.000 0.985 210 V HN 0.788 nan 8.190 nan 0.000 0.436 211 T N 1.598 116.090 114.554 -0.102 0.000 2.952 211 T HA 0.962 5.312 4.350 0.000 0.000 0.286 211 T C 0.066 174.583 174.700 -0.305 0.000 1.024 211 T CA -0.195 61.862 62.100 -0.072 0.000 1.029 211 T CB 2.174 71.020 68.868 -0.037 0.000 1.094 211 T HN 1.161 nan 8.240 nan 0.000 0.515 212 G N 0.728 109.444 108.800 -0.140 0.000 2.489 212 G HA2 0.559 4.520 3.960 0.000 0.000 0.305 212 G HA3 0.559 4.520 3.960 0.000 0.000 0.305 212 G C -2.022 172.961 174.900 0.138 0.000 1.311 212 G CA -0.445 44.533 45.100 -0.203 0.000 0.813 212 G HN 0.967 nan 8.290 nan 0.000 0.480 213 D N -2.116 118.377 120.400 0.156 0.000 2.758 213 D HA 0.490 5.130 4.640 0.000 0.000 0.262 213 D C 1.090 177.506 176.300 0.193 0.000 1.113 213 D CA -0.558 53.531 54.000 0.148 0.000 1.114 213 D CB 0.321 41.161 40.800 0.068 0.000 1.363 213 D HN 0.207 nan 8.370 nan 0.000 0.617 214 Q N -0.723 119.139 119.800 0.104 0.000 2.152 214 Q HA -0.054 4.286 4.340 0.000 0.000 0.206 214 Q C 1.925 177.974 176.000 0.082 0.000 0.985 214 Q CA 1.905 57.750 55.803 0.070 0.000 0.863 214 Q CB -0.411 28.349 28.738 0.036 0.000 0.904 214 Q HN 0.516 nan 8.270 nan 0.000 0.422 215 M N -1.733 117.917 119.600 0.084 0.000 2.357 215 M HA 0.177 4.657 4.480 0.000 0.000 0.266 215 M C 0.661 177.025 176.300 0.106 0.000 1.095 215 M CA 1.090 56.433 55.300 0.072 0.000 1.156 215 M CB 0.663 33.288 32.600 0.042 0.000 1.365 215 M HN 0.258 nan 8.290 nan 0.000 0.447 216 G N -1.577 107.303 108.800 0.133 0.000 2.323 216 G HA2 0.303 4.263 3.960 0.000 0.000 0.291 216 G HA3 0.303 4.263 3.960 0.000 0.000 0.291 216 G C -1.614 173.173 174.900 -0.188 0.000 1.278 216 G CA -1.078 44.078 45.100 0.093 0.000 0.860 216 G HN -0.161 nan 8.290 nan 0.000 0.504 217 V N 1.018 120.695 119.914 -0.395 0.000 2.673 217 V HA 0.382 4.502 4.120 0.000 0.000 0.303 217 V C 1.653 177.580 176.094 -0.279 0.000 1.046 217 V CA 1.455 63.415 62.300 -0.566 0.000 1.126 217 V CB 0.984 32.540 31.823 -0.445 0.000 0.934 217 V HN 1.351 nan 8.190 nan 0.000 0.487 218 T N -0.070 114.330 114.554 -0.258 0.000 3.009 218 T HA 0.517 4.867 4.350 0.000 0.000 0.267 218 T C 0.442 175.064 174.700 -0.129 0.000 0.942 218 T CA 0.403 62.421 62.100 -0.136 0.000 0.883 218 T CB 0.653 69.467 68.868 -0.090 0.000 1.192 218 T HN 1.194 nan 8.240 nan 0.000 0.524 219 G N 0.013 108.711 108.800 -0.170 0.000 2.495 219 G HA2 0.550 4.510 3.960 0.000 0.000 0.294 219 G HA3 0.550 4.510 3.960 0.000 0.000 0.294 219 G C -2.361 172.453 174.900 -0.142 0.000 1.397 219 G CA -0.343 44.674 45.100 -0.139 0.000 0.790 219 G HN 0.397 nan 8.290 nan 0.000 0.486 220 V N 0.115 119.957 119.914 -0.120 0.000 2.851 220 V HA 0.661 4.782 4.120 0.000 0.000 0.307 220 V C -0.884 175.159 176.094 -0.085 0.000 1.129 220 V CA -0.868 61.373 62.300 -0.098 0.000 0.932 220 V CB 2.232 33.989 31.823 -0.109 0.000 1.024 220 V HN 0.773 nan 8.190 nan 0.000 0.426 221 R N 4.416 124.882 120.500 -0.056 0.000 2.445 221 R HA 0.703 5.044 4.340 0.000 0.000 0.308 221 R C -1.594 174.684 176.300 -0.037 0.000 0.961 221 R CA -0.770 55.303 56.100 -0.045 0.000 0.862 221 R CB 1.840 32.124 30.300 -0.026 0.000 1.144 221 R HN 0.332 nan 8.270 nan 0.000 0.447 222 L N 2.784 123.983 121.223 -0.041 0.000 2.319 222 L HA 0.612 4.952 4.340 0.000 0.000 0.267 222 L C -0.045 176.818 176.870 -0.011 0.000 1.011 222 L CA -0.713 54.111 54.840 -0.027 0.000 0.818 222 L CB 1.641 43.672 42.059 -0.046 0.000 1.316 222 L HN 0.650 nan 8.230 nan 0.000 0.432 223 R N 0.093 120.592 120.500 -0.002 0.000 2.799 223 R HA 0.841 5.181 4.340 0.000 0.000 0.270 223 R C -1.329 174.973 176.300 0.003 0.000 1.010 223 R CA -0.797 55.303 56.100 0.001 0.000 0.916 223 R CB 1.946 32.245 30.300 -0.001 0.000 1.228 223 R HN 0.600 nan 8.270 nan 0.000 0.469 224 D N -0.891 119.510 120.400 0.003 0.000 4.889 224 D HA -0.117 4.523 4.640 0.000 0.000 0.287 224 D C -1.275 175.026 176.300 0.002 0.000 2.146 224 D CA 1.210 55.209 54.000 -0.001 0.000 1.328 224 D CB -0.642 40.152 40.800 -0.010 0.000 0.970 224 D HN 0.990 nan 8.370 nan 0.000 1.142 225 T N -1.244 113.307 114.554 -0.005 0.000 2.622 225 T HA 0.172 4.523 4.350 0.000 0.000 0.283 225 T C -1.881 172.810 174.700 -0.015 0.000 1.950 225 T CA 0.015 62.111 62.100 -0.006 0.000 0.947 225 T CB 0.484 69.354 68.868 0.004 0.000 2.084 225 T HN 0.597 nan 8.240 nan 0.000 0.463 226 Q N 1.947 121.737 119.800 -0.016 0.000 2.325 226 Q HA 0.207 4.547 4.340 0.000 0.000 0.256 226 Q C -0.321 175.672 176.000 -0.011 0.000 1.142 226 Q CA 0.517 56.309 55.803 -0.018 0.000 0.902 226 Q CB -0.700 28.027 28.738 -0.018 0.000 1.350 226 Q HN 0.700 nan 8.270 nan 0.000 0.449 227 N N 2.101 120.794 118.700 -0.012 0.000 2.471 227 N HA -0.212 4.529 4.740 0.000 0.000 0.286 227 N C -1.911 173.596 175.510 -0.005 0.000 1.327 227 N CA 1.051 54.096 53.050 -0.009 0.000 0.657 227 N CB -0.514 37.968 38.487 -0.008 0.000 0.901 227 N HN 0.584 nan 8.380 nan 0.000 0.531 228 S N 1.316 117.013 115.700 -0.005 0.000 2.718 228 S HA 0.222 4.692 4.470 0.000 0.000 0.271 228 S C -2.462 172.137 174.600 -0.002 0.000 0.999 228 S CA -0.661 57.538 58.200 -0.002 0.000 0.899 228 S CB 0.961 64.162 63.200 0.001 0.000 1.148 228 S HN 0.372 nan 8.310 nan 0.000 0.463 229 D N 1.704 122.104 120.400 -0.000 0.000 2.441 229 D HA 0.331 4.971 4.640 0.000 0.000 0.287 229 D C 0.685 176.986 176.300 0.002 0.000 1.198 229 D CA -0.233 53.767 54.000 0.000 0.000 0.894 229 D CB 0.205 41.005 40.800 -0.001 0.000 1.070 229 D HN 0.573 nan 8.370 nan 0.000 0.499 230 N N 2.056 120.759 118.700 0.005 0.000 2.058 230 N HA -0.015 4.725 4.740 0.000 0.000 0.191 230 N C 0.414 175.928 175.510 0.008 0.000 1.037 230 N CA 0.566 53.621 53.050 0.009 0.000 0.848 230 N CB 0.189 38.685 38.487 0.014 0.000 1.021 230 N HN 0.473 nan 8.380 nan 0.000 0.422 231 I N 1.254 121.827 120.570 0.006 0.000 8.460 231 I HA -0.269 3.901 4.170 0.000 0.000 0.126 231 I C -1.109 175.008 176.117 0.001 0.000 1.782 231 I CA 0.793 62.094 61.300 0.001 0.000 2.151 231 I CB -0.217 37.782 38.000 -0.001 0.000 3.701 231 I HN 0.392 nan 8.210 nan 0.000 0.203 232 E N 4.999 125.195 120.200 -0.006 0.000 2.222 232 E HA 0.553 4.903 4.350 0.000 0.000 0.267 232 E C -0.708 175.867 176.600 -0.042 0.000 0.884 232 E CA -0.738 55.653 56.400 -0.014 0.000 0.764 232 E CB 2.386 32.080 29.700 -0.010 0.000 1.169 232 E HN 0.443 nan 8.360 nan 0.000 0.413 233 S N 3.135 118.807 115.700 -0.047 0.000 2.437 233 S HA 0.443 4.913 4.470 0.000 0.000 0.305 233 S C -0.978 173.563 174.600 -0.099 0.000 1.109 233 S CA -0.705 57.455 58.200 -0.065 0.000 1.099 233 S CB 0.305 63.478 63.200 -0.045 0.000 1.004 233 S HN 0.275 nan 8.310 nan 0.000 0.475 234 L N 4.283 125.418 121.223 -0.148 0.000 2.309 234 L HA 0.508 4.848 4.340 0.000 0.000 0.282 234 L C 0.097 176.865 176.870 -0.170 0.000 1.036 234 L CA -0.171 54.541 54.840 -0.213 0.000 0.806 234 L CB 1.583 43.438 42.059 -0.341 0.000 1.220 234 L HN 0.664 nan 8.230 nan 0.000 0.429 235 D N 2.378 122.687 120.400 -0.152 0.000 2.295 235 D HA 0.403 5.043 4.640 0.000 0.000 0.248 235 D C -0.795 175.440 176.300 -0.109 0.000 1.154 235 D CA 0.197 54.136 54.000 -0.102 0.000 0.857 235 D CB 2.071 42.837 40.800 -0.057 0.000 1.117 235 D HN 0.159 nan 8.370 nan 0.000 0.468 236 V N 1.399 121.258 119.914 -0.091 0.000 3.048 236 V HA 0.367 4.488 4.120 0.000 0.000 0.303 236 V C 0.203 176.263 176.094 -0.055 0.000 1.214 236 V CA -0.447 61.815 62.300 -0.065 0.000 0.984 236 V CB 2.187 33.945 31.823 -0.108 0.000 1.054 236 V HN 0.613 nan 8.190 nan 0.000 0.430 237 A N 3.030 125.845 122.820 -0.008 0.000 2.147 237 A HA 0.739 5.059 4.320 0.000 0.000 0.211 237 A C 0.816 178.349 177.584 -0.084 0.000 1.160 237 A CA 0.855 52.911 52.037 0.032 0.000 0.781 237 A CB 0.021 19.152 19.000 0.220 0.000 0.842 237 A HN 1.423 nan 8.150 nan 0.000 0.475 238 G N -0.944 107.677 108.800 -0.298 0.000 2.733 238 G HA2 0.517 4.478 3.960 0.000 0.000 0.297 238 G HA3 0.517 4.478 3.960 0.000 0.000 0.297 238 G C -1.826 172.853 174.900 -0.369 0.000 1.422 238 G CA -0.429 44.317 45.100 -0.590 0.000 0.942 238 G HN 0.485 nan 8.290 nan 0.000 0.510 239 L N 0.725 121.703 121.223 -0.408 0.000 2.356 239 L HA 0.849 5.189 4.340 0.000 0.000 0.277 239 L C -1.693 174.949 176.870 -0.381 0.000 0.996 239 L CA -1.211 53.497 54.840 -0.220 0.000 0.822 239 L CB 1.216 43.193 42.059 -0.136 0.000 1.256 239 L HN 0.349 nan 8.230 nan 0.000 0.413 240 F N 5.132 125.081 119.950 -0.002 0.000 2.361 240 F HA 0.454 4.981 4.527 0.000 0.000 0.364 240 F C 0.101 175.924 175.800 0.039 0.000 1.117 240 F CA -0.582 57.440 58.000 0.037 0.000 1.071 240 F CB 1.837 40.863 39.000 0.045 0.000 1.188 240 F HN 0.321 nan 8.300 nan 0.000 0.464 241 V N 4.407 124.381 119.914 0.100 0.000 2.432 241 V HA 0.750 4.870 4.120 0.000 0.000 0.271 241 V C -0.050 176.045 176.094 0.002 0.000 1.046 241 V CA -0.091 62.243 62.300 0.058 0.000 0.945 241 V CB 0.792 32.653 31.823 0.063 0.000 0.992 241 V HN 0.838 nan 8.190 nan 0.000 0.471 242 A N 6.701 129.533 122.820 0.020 0.000 3.105 242 A HA 0.418 4.738 4.320 0.000 0.000 0.297 242 A C 0.707 178.276 177.584 -0.026 0.000 0.977 242 A CA -0.033 52.005 52.037 0.002 0.000 1.020 242 A CB -0.153 18.885 19.000 0.064 0.000 1.098 242 A HN 1.251 nan 8.150 nan 0.000 0.497 243 I N -3.574 116.950 120.570 -0.076 0.000 3.883 243 I HA 0.569 4.739 4.170 0.000 0.000 0.326 243 I C 0.680 176.753 176.117 -0.073 0.000 1.283 243 I CA 0.344 61.613 61.300 -0.052 0.000 1.161 243 I CB 0.212 38.190 38.000 -0.036 0.000 1.012 243 I HN 0.463 nan 8.210 nan 0.000 0.421 244 G N 0.884 109.597 108.800 -0.145 0.000 2.406 244 G HA2 0.018 3.978 3.960 0.000 0.000 0.680 244 G HA3 0.018 3.978 3.960 0.000 0.000 0.680 244 G C -1.247 173.469 174.900 -0.308 0.000 1.338 244 G CA -0.835 44.202 45.100 -0.105 0.000 0.941 244 G HN 0.363 nan 8.290 nan 0.000 0.633 245 H N -0.566 118.524 119.070 0.035 0.000 2.670 245 H HA 0.715 5.271 4.556 0.000 0.000 0.361 245 H C -0.500 174.838 175.328 0.017 0.000 1.169 245 H CA -0.283 55.790 56.048 0.041 0.000 1.198 245 H CB 2.145 31.978 29.762 0.118 0.000 1.700 245 H HN 0.426 nan 8.280 nan 0.000 0.542 246 S N 3.852 119.617 115.700 0.109 0.000 2.577 246 S HA 0.207 4.677 4.470 0.000 0.000 0.294 246 S C -2.532 172.050 174.600 -0.030 0.000 1.161 246 S CA -1.290 56.919 58.200 0.016 0.000 1.143 246 S CB 1.119 64.327 63.200 0.013 0.000 0.991 246 S HN 0.411 nan 8.310 nan 0.000 0.475 247 P HA 0.079 nan 4.420 nan 0.000 0.268 247 P C -0.807 176.429 177.300 -0.107 0.000 1.204 247 P CA -0.203 62.742 63.100 -0.260 0.000 0.768 247 P CB 0.276 31.533 31.700 -0.738 0.000 0.842 248 N N 1.425 120.110 118.700 -0.025 0.000 3.188 248 N HA 0.138 4.878 4.740 0.000 0.000 0.279 248 N C 0.525 176.073 175.510 0.063 0.000 1.213 248 N CA -0.134 52.927 53.050 0.018 0.000 1.138 248 N CB -0.153 38.363 38.487 0.048 0.000 1.417 248 N HN 0.454 nan 8.380 nan 0.000 0.526 249 T N -3.756 110.821 114.554 0.037 0.000 3.170 249 T HA 0.292 4.642 4.350 0.000 0.000 0.288 249 T C 1.571 176.264 174.700 -0.012 0.000 0.992 249 T CA -0.333 61.863 62.100 0.161 0.000 0.909 249 T CB 0.439 69.411 68.868 0.173 0.000 1.133 249 T HN 0.201 nan 8.240 nan 0.000 0.530 250 A N 1.740 124.506 122.820 -0.091 0.000 1.940 250 A HA 0.109 4.429 4.320 0.000 0.000 0.219 250 A C 2.061 179.537 177.584 -0.180 0.000 1.176 250 A CA 1.197 53.175 52.037 -0.098 0.000 0.631 250 A CB -0.823 18.131 19.000 -0.077 0.000 0.814 250 A HN 0.538 nan 8.150 nan 0.000 0.446 251 I N -1.558 118.797 120.570 -0.359 0.000 2.530 251 I HA -0.234 3.937 4.170 0.000 0.000 0.257 251 I C 1.236 177.014 176.117 -0.565 0.000 1.179 251 I CA 1.158 62.146 61.300 -0.521 0.000 1.440 251 I CB -0.050 37.532 38.000 -0.698 0.000 1.087 251 I HN 0.365 nan 8.210 nan 0.000 0.440 252 F N 0.097 120.016 119.950 -0.051 0.000 2.727 252 F HA 0.209 4.736 4.527 0.000 0.000 0.302 252 F C 1.095 176.866 175.800 -0.048 0.000 1.097 252 F CA -0.500 57.464 58.000 -0.060 0.000 1.330 252 F CB -0.603 38.351 39.000 -0.076 0.000 1.084 252 F HN -0.104 nan 8.300 nan 0.000 0.578 253 E N 0.374 120.609 120.200 0.058 0.000 2.415 253 E HA 0.262 4.612 4.350 0.000 0.000 0.263 253 E C 1.326 177.944 176.600 0.030 0.000 0.995 253 E CA 0.808 57.230 56.400 0.037 0.000 0.915 253 E CB 0.270 29.972 29.700 0.003 0.000 0.951 253 E HN 0.449 nan 8.360 nan 0.000 0.449 254 G N 2.968 111.785 108.800 0.029 0.000 2.184 254 G HA2 -0.322 3.638 3.960 0.000 0.000 0.264 254 G HA3 -0.322 3.638 3.960 0.000 0.000 0.264 254 G C 0.819 175.737 174.900 0.029 0.000 0.975 254 G CA 0.433 45.546 45.100 0.022 0.000 0.642 254 G HN 0.557 nan 8.290 nan 0.000 0.536 255 Q N -0.991 118.837 119.800 0.047 0.000 2.431 255 Q HA 0.413 4.753 4.340 0.000 0.000 0.244 255 Q C 1.145 177.152 176.000 0.012 0.000 0.880 255 Q CA 0.565 56.393 55.803 0.042 0.000 0.954 255 Q CB 0.865 29.650 28.738 0.078 0.000 1.105 255 Q HN 0.569 nan 8.270 nan 0.000 0.558 256 L N 1.267 122.498 121.223 0.014 0.000 2.354 256 L HA 0.383 4.723 4.340 0.000 0.000 0.264 256 L C -0.330 176.527 176.870 -0.022 0.000 1.008 256 L CA -0.795 54.020 54.840 -0.042 0.000 0.819 256 L CB 2.354 44.347 42.059 -0.110 0.000 1.339 256 L HN -0.077 nan 8.230 nan 0.000 0.420 257 E N 1.945 122.124 120.200 -0.035 0.000 2.344 257 E HA 0.325 4.675 4.350 0.000 0.000 0.270 257 E C -1.115 175.481 176.600 -0.008 0.000 1.021 257 E CA -0.377 56.014 56.400 -0.015 0.000 0.887 257 E CB 0.997 30.687 29.700 -0.016 0.000 0.997 257 E HN 0.117 nan 8.360 nan 0.000 0.429 258 L N 2.450 123.680 121.223 0.011 0.000 2.333 258 L HA 0.363 4.704 4.340 0.000 0.000 0.269 258 L C -0.349 176.544 176.870 0.038 0.000 1.010 258 L CA -0.360 54.496 54.840 0.028 0.000 0.818 258 L CB 1.793 43.868 42.059 0.026 0.000 1.306 258 L HN 0.536 nan 8.230 nan 0.000 0.430 259 E N 1.577 121.818 120.200 0.068 0.000 2.316 259 E HA 0.275 4.625 4.350 0.000 0.000 0.254 259 E C -0.639 176.004 176.600 0.073 0.000 0.902 259 E CA -0.289 56.143 56.400 0.053 0.000 0.801 259 E CB 0.390 30.123 29.700 0.055 0.000 1.270 259 E HN 0.665 nan 8.360 nan 0.000 0.414 260 N N 3.307 122.028 118.700 0.035 0.000 2.716 260 N HA -0.290 4.450 4.740 0.000 0.000 0.250 260 N C 0.663 176.196 175.510 0.039 0.000 1.033 260 N CA 1.368 54.442 53.050 0.040 0.000 0.727 260 N CB -0.797 37.703 38.487 0.021 0.000 0.950 260 N HN 0.931 nan 8.380 nan 0.000 0.541 261 G N -2.870 105.926 108.800 -0.006 0.000 2.241 261 G HA2 -0.363 3.598 3.960 0.000 0.000 0.244 261 G HA3 -0.363 3.598 3.960 0.000 0.000 0.244 261 G C -0.054 174.738 174.900 -0.179 0.000 0.998 261 G CA 0.237 45.274 45.100 -0.104 0.000 0.621 261 G HN 0.426 nan 8.290 nan 0.000 0.519 262 Y N 0.906 121.210 120.300 0.005 0.000 2.309 262 Y HA 0.600 5.150 4.550 0.000 0.000 0.327 262 Y C 1.462 177.371 175.900 0.014 0.000 1.172 262 Y CA -0.710 57.407 58.100 0.028 0.000 1.280 262 Y CB 0.671 39.173 38.460 0.070 0.000 1.234 262 Y HN 0.147 nan 8.280 nan 0.000 0.512 263 I N 3.916 124.554 120.570 0.113 0.000 2.533 263 I HA 0.014 4.184 4.170 0.000 0.000 0.284 263 I C 0.334 176.478 176.117 0.045 0.000 1.109 263 I CA -0.077 61.235 61.300 0.021 0.000 1.412 263 I CB 0.361 38.312 38.000 -0.082 0.000 1.396 263 I HN 0.466 nan 8.210 nan 0.000 0.543 264 K N 7.180 127.593 120.400 0.020 0.000 2.322 264 K HA 0.416 4.736 4.320 0.000 0.000 0.283 264 K C -0.651 175.936 176.600 -0.021 0.000 1.042 264 K CA -0.457 55.840 56.287 0.017 0.000 0.958 264 K CB 0.899 33.408 32.500 0.015 0.000 0.984 264 K HN 0.528 nan 8.250 nan 0.000 0.473 265 V N 0.948 120.856 119.914 -0.010 0.000 3.046 265 V HA 0.237 4.357 4.120 0.000 0.000 0.316 265 V C 1.081 177.169 176.094 -0.011 0.000 1.104 265 V CA -0.792 61.493 62.300 -0.024 0.000 1.006 265 V CB 1.695 33.511 31.823 -0.012 0.000 1.058 265 V HN 0.982 nan 8.190 nan 0.000 0.440 266 Q N 0.925 120.719 119.800 -0.010 0.000 2.167 266 Q HA 0.009 4.349 4.340 0.000 0.000 0.202 266 Q C 1.413 177.419 176.000 0.010 0.000 0.970 266 Q CA 1.402 57.206 55.803 0.002 0.000 0.855 266 Q CB 0.065 28.809 28.738 0.010 0.000 0.911 266 Q HN 1.183 nan 8.270 nan 0.000 0.438 267 S N -1.979 113.725 115.700 0.008 0.000 2.991 267 S HA -0.195 4.275 4.470 0.000 0.000 0.630 267 S C 0.319 174.917 174.600 -0.002 0.000 3.057 267 S CA 2.122 60.321 58.200 -0.001 0.000 3.520 267 S CB -1.473 61.724 63.200 -0.005 0.000 0.309 267 S HN 1.413 nan 8.310 nan 0.000 1.629 268 G N -0.500 108.288 108.800 -0.021 0.000 2.710 268 G HA2 0.008 3.968 3.960 0.000 0.000 0.668 268 G HA3 0.008 3.968 3.960 0.000 0.000 0.668 268 G C 0.287 175.124 174.900 -0.105 0.000 1.320 268 G CA 0.171 45.248 45.100 -0.038 0.000 0.860 268 G HN 2.079 nan 8.290 nan 0.000 0.538 269 I N -3.651 116.773 120.570 -0.244 0.000 3.974 269 I HA 0.453 4.623 4.170 0.000 0.000 0.334 269 I C 0.858 176.676 176.117 -0.499 0.000 1.437 269 I CA -0.215 60.870 61.300 -0.358 0.000 1.113 269 I CB 0.265 38.039 38.000 -0.375 0.000 1.063 269 I HN 0.439 nan 8.210 nan 0.000 0.400 270 H N 1.794 120.861 119.070 -0.006 0.000 2.528 270 H HA 0.575 5.132 4.556 0.000 0.000 0.282 270 H C 0.978 176.308 175.328 0.004 0.000 1.097 270 H CA 0.422 56.470 56.048 -0.001 0.000 1.121 270 H CB 0.581 30.345 29.762 0.004 0.000 1.590 270 H HN 0.562 nan 8.280 nan 0.000 0.553 271 G N 1.179 110.002 108.800 0.039 0.000 2.756 271 G HA2 -0.294 3.666 3.960 0.000 0.000 0.678 271 G HA3 -0.294 3.666 3.960 0.000 0.000 0.678 271 G C -0.183 174.754 174.900 0.061 0.000 1.349 271 G CA -0.404 44.718 45.100 0.037 0.000 0.847 271 G HN 0.484 nan 8.290 nan 0.000 0.548 272 N N -1.814 116.926 118.700 0.067 0.000 2.735 272 N HA -0.093 4.648 4.740 0.000 0.000 0.248 272 N C 1.610 177.182 175.510 0.103 0.000 1.083 272 N CA 2.377 55.501 53.050 0.122 0.000 0.703 272 N CB -1.091 37.481 38.487 0.141 0.000 1.005 272 N HN 1.971 nan 8.380 nan 0.000 0.550 273 A N -1.078 121.775 122.820 0.055 0.000 2.015 273 A HA -0.070 4.250 4.320 0.000 0.000 0.219 273 A C 2.046 179.659 177.584 0.047 0.000 1.163 273 A CA 1.943 53.999 52.037 0.031 0.000 0.646 273 A CB -0.481 18.513 19.000 -0.010 0.000 0.806 273 A HN 0.723 nan 8.150 nan 0.000 0.448 274 T N -2.668 111.944 114.554 0.096 0.000 3.107 274 T HA 0.174 4.525 4.350 0.000 0.000 0.249 274 T C 0.654 175.451 174.700 0.161 0.000 1.096 274 T CA 0.055 62.225 62.100 0.118 0.000 1.012 274 T CB -0.316 68.626 68.868 0.125 0.000 0.977 274 T HN 0.469 nan 8.240 nan 0.000 0.527 275 Q N 2.953 122.842 119.800 0.149 0.000 2.311 275 Q HA 0.261 4.601 4.340 0.000 0.000 0.272 275 Q C 0.713 176.607 176.000 -0.178 0.000 1.012 275 Q CA -0.157 55.567 55.803 -0.132 0.000 0.891 275 Q CB 0.709 29.381 28.738 -0.110 0.000 1.201 275 Q HN 0.614 nan 8.270 nan 0.000 0.391 276 T N -0.490 113.885 114.554 -0.299 0.000 2.801 276 T HA 0.083 4.433 4.350 0.000 0.000 0.324 276 T C 1.260 175.843 174.700 -0.194 0.000 1.088 276 T CA -0.000 61.962 62.100 -0.231 0.000 0.975 276 T CB 0.400 69.089 68.868 -0.298 0.000 1.316 276 T HN 0.694 nan 8.240 nan 0.000 0.533 277 S N -0.798 114.811 115.700 -0.151 0.000 2.547 277 S HA 0.137 4.607 4.470 0.000 0.000 0.235 277 S C 0.619 175.147 174.600 -0.121 0.000 0.980 277 S CA -0.040 58.096 58.200 -0.108 0.000 0.941 277 S CB -0.834 62.322 63.200 -0.073 0.000 0.763 277 S HN 0.600 nan 8.310 nan 0.000 0.532 278 I N 2.432 122.890 120.570 -0.187 0.000 2.378 278 I HA 0.383 4.554 4.170 0.000 0.000 0.291 278 I C -2.804 173.165 176.117 -0.247 0.000 0.992 278 I CA -2.945 58.257 61.300 -0.163 0.000 1.154 278 I CB 1.940 39.835 38.000 -0.175 0.000 1.315 278 I HN -0.149 nan 8.210 nan 0.000 0.448 279 P HA 0.085 nan 4.420 nan 0.000 0.263 279 P C 0.758 177.827 177.300 -0.385 0.000 1.195 279 P CA 0.670 63.645 63.100 -0.210 0.000 0.762 279 P CB 0.573 32.289 31.700 0.026 0.000 0.799 280 G N 1.507 109.709 108.800 -0.996 0.000 2.195 280 G HA2 -0.171 3.789 3.960 0.000 0.000 0.224 280 G HA3 -0.171 3.789 3.960 0.000 0.000 0.224 280 G C -0.139 174.339 174.900 -0.704 0.000 0.990 280 G CA -0.264 44.167 45.100 -1.114 0.000 0.639 280 G HN 0.518 nan 8.290 nan 0.000 0.514 281 V N 1.322 120.648 119.914 -0.980 0.000 2.448 281 V HA 0.795 4.915 4.120 0.000 0.000 0.295 281 V C -0.473 174.993 176.094 -1.048 0.000 1.025 281 V CA -0.732 61.073 62.300 -0.826 0.000 0.859 281 V CB 1.261 32.649 31.823 -0.725 0.000 0.988 281 V HN 0.229 nan 8.190 nan 0.000 0.431 282 F N 2.429 122.230 119.950 -0.248 0.000 2.546 282 F HA 0.883 5.411 4.527 0.001 0.000 0.320 282 F C 0.377 176.063 175.800 -0.189 0.000 1.076 282 F CA -0.649 57.240 58.000 -0.185 0.000 0.928 282 F CB 2.121 41.040 39.000 -0.136 0.000 1.189 282 F HN 0.566 nan 8.300 nan 0.000 0.465 283 A N 1.246 124.062 122.820 -0.006 0.000 2.413 283 A HA 0.998 5.318 4.320 0.000 0.000 0.307 283 A C -1.415 176.167 177.584 -0.004 0.000 1.087 283 A CA -0.510 51.493 52.037 -0.055 0.000 0.750 283 A CB 1.544 20.479 19.000 -0.109 0.000 1.296 283 A HN 1.191 nan 8.150 nan 0.000 0.423 284 A N 0.041 122.855 122.820 -0.009 0.000 2.587 284 A HA 0.982 5.302 4.320 0.000 0.000 0.293 284 A C 0.355 177.949 177.584 0.017 0.000 1.087 284 A CA 0.283 52.322 52.037 0.003 0.000 0.692 284 A CB 0.807 19.804 19.000 -0.005 0.000 1.291 284 A HN 2.919 nan 8.150 nan 0.000 0.407 285 G N 0.608 109.425 108.800 0.029 0.000 2.615 285 G HA2 -0.074 3.886 3.960 0.000 0.000 0.218 285 G HA3 -0.074 3.886 3.960 0.000 0.000 0.218 285 G C 0.027 174.968 174.900 0.068 0.000 1.339 285 G CA 0.525 45.655 45.100 0.050 0.000 0.884 285 G HN 0.816 nan 8.290 nan 0.000 0.559 286 D N -0.656 119.795 120.400 0.084 0.000 2.264 286 D HA 0.013 4.653 4.640 0.000 0.000 0.208 286 D C 2.469 178.892 176.300 0.205 0.000 0.966 286 D CA 1.092 55.161 54.000 0.115 0.000 0.864 286 D CB -0.028 40.832 40.800 0.099 0.000 0.933 286 D HN 0.437 nan 8.370 nan 0.000 0.499 287 V N 0.910 120.913 119.914 0.149 0.000 2.720 287 V HA -0.207 3.913 4.120 0.000 0.000 0.256 287 V C 1.475 177.715 176.094 0.245 0.000 1.082 287 V CA 1.620 64.007 62.300 0.146 0.000 1.101 287 V CB -0.183 31.672 31.823 0.053 0.000 0.693 287 V HN 0.227 nan 8.190 nan 0.000 0.479 288 M N -1.209 118.501 119.600 0.184 0.000 2.496 288 M HA 0.482 4.962 4.480 0.000 0.000 0.330 288 M C -0.316 176.038 176.300 0.092 0.000 1.133 288 M CA -0.226 55.164 55.300 0.150 0.000 0.964 288 M CB 0.367 33.000 32.600 0.056 0.000 1.401 288 M HN 0.147 nan 8.290 nan 0.000 0.520 289 D N 1.010 121.453 120.400 0.072 0.000 2.386 289 D HA 0.189 4.829 4.640 0.000 0.000 0.247 289 D C -0.006 176.127 176.300 -0.278 0.000 1.336 289 D CA -0.348 53.590 54.000 -0.104 0.000 0.976 289 D CB 0.688 41.485 40.800 -0.005 0.000 1.257 289 D HN 0.409 nan 8.370 nan 0.000 0.570 290 H N 2.641 121.371 119.070 -0.567 0.000 2.519 290 H HA 0.261 4.817 4.556 0.000 0.000 0.289 290 H C 0.427 175.485 175.328 -0.450 0.000 1.040 290 H CA -0.239 55.363 56.048 -0.744 0.000 1.165 290 H CB 0.307 29.325 29.762 -1.240 0.000 1.462 290 H HN 0.323 nan 8.280 nan 0.000 0.555 291 I N -0.595 119.579 120.570 -0.659 0.000 3.194 291 I HA -0.010 4.160 4.170 0.000 0.000 0.271 291 I C 1.374 177.065 176.117 -0.710 0.000 1.150 291 I CA 0.423 61.284 61.300 -0.731 0.000 1.440 291 I CB 0.139 37.552 38.000 -0.979 0.000 1.276 291 I HN 0.015 nan 8.210 nan 0.000 0.457 292 Y N 0.320 120.509 120.300 -0.186 0.000 2.422 292 Y HA 0.291 4.841 4.550 0.000 0.000 0.291 292 Y C 0.472 176.304 175.900 -0.113 0.000 1.144 292 Y CA -0.464 57.555 58.100 -0.135 0.000 1.208 292 Y CB -0.067 38.326 38.460 -0.111 0.000 1.195 292 Y HN -0.169 nan 8.280 nan 0.000 0.535 293 R N 1.295 121.826 120.500 0.052 0.000 3.146 293 R HA -0.156 4.184 4.340 0.000 0.000 0.250 293 R C -1.153 175.178 176.300 0.050 0.000 0.912 293 R CA 0.136 56.241 56.100 0.008 0.000 0.633 293 R CB -1.818 28.428 30.300 -0.090 0.000 1.180 293 R HN 0.276 nan 8.270 nan 0.000 0.464 294 Q N -0.883 118.968 119.800 0.084 0.000 2.484 294 Q HA 0.559 4.900 4.340 0.000 0.000 0.285 294 Q C 0.756 176.839 176.000 0.138 0.000 1.097 294 Q CA 0.063 55.930 55.803 0.105 0.000 0.802 294 Q CB 1.663 30.457 28.738 0.092 0.000 1.444 294 Q HN 0.249 nan 8.270 nan 0.000 0.429 295 A N 0.780 123.717 122.820 0.196 0.000 1.930 295 A HA -0.130 4.190 4.320 0.000 0.000 0.217 295 A C 1.668 179.487 177.584 0.392 0.000 1.175 295 A CA 1.433 53.631 52.037 0.268 0.000 0.627 295 A CB -0.303 18.866 19.000 0.281 0.000 0.815 295 A HN 0.602 nan 8.150 nan 0.000 0.443 296 I N 0.581 121.347 120.570 0.327 0.000 2.439 296 I HA -0.148 4.022 4.170 0.000 0.000 0.251 296 I C 2.499 178.644 176.117 0.047 0.000 1.139 296 I CA 2.271 63.656 61.300 0.143 0.000 1.438 296 I CB -0.382 37.558 38.000 -0.101 0.000 1.085 296 I HN 0.460 nan 8.210 nan 0.000 0.427 297 T N -2.935 111.636 114.554 0.027 0.000 2.904 297 T HA -0.048 4.302 4.350 0.000 0.000 0.267 297 T C 2.017 176.729 174.700 0.020 0.000 1.059 297 T CA 1.363 63.448 62.100 -0.026 0.000 1.137 297 T CB -0.690 68.148 68.868 -0.049 0.000 0.879 297 T HN 0.246 nan 8.240 nan 0.000 0.467 298 S N 1.894 117.640 115.700 0.077 0.000 2.368 298 S HA 0.151 4.621 4.470 0.000 0.000 0.224 298 S C 2.639 177.291 174.600 0.088 0.000 1.029 298 S CA 0.895 59.143 58.200 0.081 0.000 0.988 298 S CB -0.769 62.495 63.200 0.105 0.000 0.838 298 S HN 0.742 nan 8.310 nan 0.000 0.462 299 A N 1.513 124.426 122.820 0.155 0.000 1.933 299 A HA 0.073 4.393 4.320 0.000 0.000 0.218 299 A C 2.309 179.923 177.584 0.049 0.000 1.175 299 A CA 1.714 53.851 52.037 0.165 0.000 0.628 299 A CB -1.378 17.827 19.000 0.342 0.000 0.814 299 A HN 0.515 nan 8.150 nan 0.000 0.444 300 G N -0.423 108.375 108.800 -0.003 0.000 2.418 300 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 300 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 300 G C 1.720 176.559 174.900 -0.102 0.000 1.158 300 G CA 2.005 47.056 45.100 -0.083 0.000 0.771 300 G HN 0.682 nan 8.290 nan 0.000 0.545 301 T N -1.450 113.066 114.554 -0.064 0.000 2.985 301 T HA 0.151 4.501 4.350 0.000 0.000 0.266 301 T C 2.407 177.069 174.700 -0.063 0.000 1.076 301 T CA 1.320 63.382 62.100 -0.063 0.000 1.135 301 T CB -0.231 68.619 68.868 -0.030 0.000 0.890 301 T HN 0.215 nan 8.240 nan 0.000 0.480 302 G N 0.457 109.233 108.800 -0.040 0.000 2.418 302 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 302 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 302 G C 1.920 176.760 174.900 -0.100 0.000 1.158 302 G CA 0.821 45.900 45.100 -0.035 0.000 0.771 302 G HN 0.624 nan 8.290 nan 0.000 0.545 303 C N 0.542 119.724 119.300 -0.196 0.000 2.413 303 C HA 0.018 4.478 4.460 0.000 0.000 0.276 303 C C 2.940 177.699 174.990 -0.386 0.000 1.236 303 C CA 1.574 60.300 59.018 -0.487 0.000 1.735 303 C CB -0.883 26.414 27.740 -0.738 0.000 2.031 303 C HN 0.470 nan 8.230 nan 0.000 0.474 304 M N 1.049 120.494 119.600 -0.258 0.000 2.175 304 M HA -0.040 4.440 4.480 0.000 0.000 0.264 304 M C 2.518 178.706 176.300 -0.186 0.000 1.063 304 M CA 1.906 57.086 55.300 -0.200 0.000 1.119 304 M CB -0.442 32.077 32.600 -0.134 0.000 1.377 304 M HN 0.537 nan 8.290 nan 0.000 0.415 305 A N 0.380 123.105 122.820 -0.157 0.000 1.898 305 A HA -0.023 4.298 4.320 0.000 0.000 0.216 305 A C 2.379 179.789 177.584 -0.291 0.000 1.181 305 A CA 1.798 53.726 52.037 -0.182 0.000 0.620 305 A CB -0.940 18.022 19.000 -0.062 0.000 0.819 305 A HN 0.474 nan 8.150 nan 0.000 0.442 306 A N -0.213 122.496 122.820 -0.185 0.000 1.902 306 A HA -0.052 4.268 4.320 0.000 0.000 0.217 306 A C 2.139 179.624 177.584 -0.164 0.000 1.181 306 A CA 1.560 53.514 52.037 -0.138 0.000 0.623 306 A CB -0.574 18.417 19.000 -0.014 0.000 0.818 306 A HN 0.477 nan 8.150 nan 0.000 0.443 307 L N -0.801 120.319 121.223 -0.171 0.000 2.179 307 L HA -0.108 4.233 4.340 0.000 0.000 0.208 307 L C 1.876 178.634 176.870 -0.187 0.000 1.096 307 L CA 0.940 55.699 54.840 -0.137 0.000 0.779 307 L CB -0.544 41.444 42.059 -0.118 0.000 0.922 307 L HN 0.258 nan 8.230 nan 0.000 0.443 308 D N 0.565 120.785 120.400 -0.300 0.000 2.117 308 D HA -0.131 4.510 4.640 0.000 0.000 0.198 308 D C 2.276 178.193 176.300 -0.638 0.000 0.982 308 D CA 1.477 55.240 54.000 -0.395 0.000 0.828 308 D CB 0.000 40.510 40.800 -0.485 0.000 0.967 308 D HN 0.262 nan 8.370 nan 0.000 0.464 309 A N 1.071 123.343 122.820 -0.913 0.000 1.933 309 A HA -0.199 4.121 4.320 0.000 0.000 0.218 309 A C 2.106 179.628 177.584 -0.102 0.000 1.175 309 A CA 1.528 53.197 52.037 -0.612 0.000 0.628 309 A CB -0.423 18.351 19.000 -0.376 0.000 0.814 309 A HN 0.114 nan 8.150 nan 0.000 0.444 310 E N 0.378 120.514 120.200 -0.107 0.000 2.077 310 E HA -0.187 4.164 4.350 0.000 0.000 0.193 310 E C 2.219 178.819 176.600 -0.001 0.000 0.989 310 E CA 1.166 57.549 56.400 -0.027 0.000 0.800 310 E CB -0.230 29.449 29.700 -0.035 0.000 0.746 310 E HN 0.647 nan 8.360 nan 0.000 0.452 311 R N -0.789 119.707 120.500 -0.008 0.000 2.092 311 R HA -0.145 4.196 4.340 0.000 0.000 0.231 311 R C 2.461 178.811 176.300 0.083 0.000 1.119 311 R CA 1.369 57.485 56.100 0.026 0.000 0.970 311 R CB -0.521 29.795 30.300 0.027 0.000 0.864 311 R HN 0.262 nan 8.270 nan 0.000 0.440 312 Y N 1.626 121.943 120.300 0.028 0.000 2.145 312 Y HA -0.155 4.395 4.550 0.000 0.000 0.286 312 Y C 1.905 177.858 175.900 0.088 0.000 1.145 312 Y CA 1.415 59.586 58.100 0.118 0.000 1.148 312 Y CB -0.298 38.343 38.460 0.301 0.000 0.981 312 Y HN -0.077 nan 8.280 nan 0.000 0.507 313 L N 0.018 121.251 121.223 0.017 0.000 2.191 313 L HA -0.184 4.156 4.340 0.000 0.000 0.212 313 L C 1.318 178.129 176.870 -0.099 0.000 1.103 313 L CA 1.480 56.279 54.840 -0.068 0.000 0.769 313 L CB -0.440 41.660 42.059 0.067 0.000 0.908 313 L HN 0.203 nan 8.230 nan 0.000 0.438 314 D N -0.248 120.115 120.400 -0.060 0.000 2.336 314 D HA 0.117 4.757 4.640 0.000 0.000 0.228 314 D C 1.361 177.621 176.300 -0.068 0.000 1.120 314 D CA 0.644 54.613 54.000 -0.052 0.000 0.839 314 D CB 0.235 41.021 40.800 -0.024 0.000 0.932 314 D HN 0.306 nan 8.370 nan 0.000 0.509 315 G N 0.273 109.002 108.800 -0.118 0.000 2.143 315 G HA2 -0.261 3.699 3.960 0.000 0.000 0.249 315 G HA3 -0.261 3.699 3.960 0.000 0.000 0.249 315 G C 0.374 175.246 174.900 -0.046 0.000 0.981 315 G CA 0.514 45.553 45.100 -0.100 0.000 0.665 315 G HN 0.367 nan 8.290 nan 0.000 0.528 316 L N 0.000 121.213 121.223 -0.016 0.000 2.949 316 L HA 0.000 4.340 4.340 0.000 0.000 0.249 316 L CA 0.000 54.852 54.840 0.020 0.000 0.813 316 L CB 0.000 42.071 42.059 0.021 0.000 0.961 316 L HN 0.000 nan 8.230 nan 0.000 0.502