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 2v2h_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKXSGSPDSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNAD AXXXXXXXLA SLKDFGVNWI VLGHSERRWY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVLTPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.008 0.000 1.055 2 S CA 0.000 58.207 58.200 0.012 0.000 1.107 2 S CB 0.000 63.212 63.200 0.020 0.000 0.593 3 K N 0.570 120.984 120.400 0.023 0.000 2.444 3 K HA 0.732 5.050 4.320 -0.004 0.000 0.252 3 K C -2.667 173.962 176.600 0.048 0.000 0.993 3 K CA -2.155 54.146 56.287 0.023 0.000 0.847 3 K CB 1.497 34.004 32.500 0.012 0.000 1.340 3 K HN 0.586 nan 8.250 nan 0.000 0.446 4 P HA -0.040 nan 4.420 nan 0.000 0.275 4 P C -1.004 176.349 177.300 0.088 0.000 1.270 4 P CA -0.434 62.706 63.100 0.066 0.000 0.791 4 P CB 0.434 32.175 31.700 0.068 0.000 1.089 5 Q N 1.196 121.047 119.800 0.085 0.000 2.247 5 Q HA 0.069 4.407 4.340 -0.004 0.000 0.288 5 Q C -1.875 174.183 176.000 0.097 0.000 1.079 5 Q CA -1.250 54.604 55.803 0.086 0.000 0.932 5 Q CB 0.071 28.852 28.738 0.072 0.000 1.133 5 Q HN 0.246 nan 8.270 nan 0.000 0.377 6 P HA 0.163 nan 4.420 nan 0.000 0.274 6 P C -0.696 176.612 177.300 0.013 0.000 1.246 6 P CA 0.088 63.246 63.100 0.097 0.000 0.795 6 P CB 0.857 32.608 31.700 0.085 0.000 1.006 7 I N 0.407 120.978 120.570 0.002 0.000 2.498 7 I HA 0.474 4.642 4.170 -0.004 0.000 0.290 7 I C -0.161 175.918 176.117 -0.063 0.000 1.032 7 I CA -0.958 60.315 61.300 -0.045 0.000 1.073 7 I CB 2.082 40.105 38.000 0.039 0.000 1.251 7 I HN 0.288 nan 8.210 nan 0.000 0.426 8 A N 5.357 128.100 122.820 -0.127 0.000 2.293 8 A HA 0.849 5.166 4.320 -0.004 0.000 0.312 8 A C -0.418 177.192 177.584 0.044 0.000 1.309 8 A CA -0.457 51.547 52.037 -0.055 0.000 0.839 8 A CB 0.733 19.581 19.000 -0.253 0.000 1.155 8 A HN 0.742 nan 8.150 nan 0.000 0.501 9 A N 2.212 125.130 122.820 0.164 0.000 2.287 9 A HA 0.772 5.090 4.320 -0.004 0.000 0.317 9 A C 0.338 177.989 177.584 0.112 0.000 1.220 9 A CA 0.060 52.142 52.037 0.073 0.000 0.835 9 A CB 0.702 19.715 19.000 0.022 0.000 1.180 9 A HN 1.889 nan 8.150 nan 0.000 0.500 10 A N 2.491 125.193 122.820 -0.197 0.000 2.327 10 A HA 0.622 4.939 4.320 -0.004 0.000 0.283 10 A C -0.033 177.366 177.584 -0.308 0.000 1.127 10 A CA -0.484 51.285 52.037 -0.447 0.000 0.810 10 A CB 0.209 18.637 19.000 -0.953 0.000 1.066 10 A HN 0.780 nan 8.150 nan 0.000 0.492 11 N N 1.562 120.188 118.700 -0.123 0.000 2.623 11 N HA 0.298 5.035 4.740 -0.004 0.000 0.256 11 N C -1.939 173.647 175.510 0.126 0.000 1.045 11 N CA -0.385 52.628 53.050 -0.062 0.000 0.863 11 N CB 0.399 38.854 38.487 -0.053 0.000 1.182 11 N HN 0.554 nan 8.380 nan 0.000 0.523 12 W N 3.787 125.014 121.300 -0.122 0.000 2.357 12 W HA 0.452 5.107 4.660 -0.008 0.000 0.317 12 W C 0.470 176.945 176.519 -0.075 0.000 1.101 12 W CA -0.733 56.537 57.345 -0.125 0.000 1.380 12 W CB 0.288 29.630 29.460 -0.197 0.000 1.266 12 W HN 0.271 nan 8.180 nan 0.000 0.419 16 G N 0.614 109.374 108.800 -0.067 0.000 2.719 16 G HA2 0.323 4.281 3.960 -0.004 0.000 0.686 16 G HA3 0.323 4.281 3.960 -0.004 0.000 0.686 16 G C -0.186 174.672 174.900 -0.070 0.000 1.201 16 G CA -0.025 45.003 45.100 -0.120 0.000 0.768 16 G HN 2.139 nan 8.290 nan 0.000 0.629 17 S N 3.121 118.759 115.700 -0.104 0.000 2.555 17 S HA 0.353 4.821 4.470 -0.004 0.000 0.293 17 S C 0.014 174.570 174.600 -0.073 0.000 1.248 17 S CA 0.303 58.457 58.200 -0.077 0.000 1.096 17 S CB 0.901 64.049 63.200 -0.088 0.000 0.881 17 S HN 0.475 nan 8.310 nan 0.000 0.498 18 P HA -0.187 nan 4.420 nan 0.000 0.220 18 P C 0.957 178.230 177.300 -0.045 0.000 1.155 18 P CA 1.767 64.876 63.100 0.015 0.000 0.880 18 P CB -0.014 31.688 31.700 0.003 0.000 0.790 19 D N -1.176 119.188 120.400 -0.059 0.000 2.103 19 D HA -0.158 4.480 4.640 -0.004 0.000 0.190 19 D C 2.023 178.255 176.300 -0.113 0.000 0.997 19 D CA 2.075 56.032 54.000 -0.072 0.000 0.833 19 D CB -0.562 40.200 40.800 -0.062 0.000 0.961 19 D HN 0.142 nan 8.370 nan 0.000 0.447 20 S N -0.598 115.014 115.700 -0.146 0.000 2.474 20 S HA -0.064 4.404 4.470 -0.004 0.000 0.235 20 S C 1.962 176.389 174.600 -0.289 0.000 0.997 20 S CA 0.495 58.579 58.200 -0.194 0.000 0.949 20 S CB -0.365 62.717 63.200 -0.197 0.000 0.766 20 S HN 0.281 nan 8.310 nan 0.000 0.517 21 L N 1.766 122.791 121.223 -0.331 0.000 2.298 21 L HA 0.059 4.397 4.340 -0.004 0.000 0.209 21 L C 3.002 179.723 176.870 -0.248 0.000 1.084 21 L CA 1.063 55.602 54.840 -0.501 0.000 0.816 21 L CB -1.075 40.484 42.059 -0.834 0.000 0.967 21 L HN 0.535 nan 8.230 nan 0.000 0.460 22 S N 0.087 115.710 115.700 -0.128 0.000 2.382 22 S HA -0.211 4.256 4.470 -0.004 0.000 0.228 22 S C 1.650 176.178 174.600 -0.120 0.000 1.027 22 S CA 1.190 59.344 58.200 -0.075 0.000 0.991 22 S CB -0.369 62.807 63.200 -0.039 0.000 0.823 22 S HN 0.457 nan 8.310 nan 0.000 0.469 23 E N 1.166 121.279 120.200 -0.146 0.000 2.110 23 E HA 0.002 4.349 4.350 -0.004 0.000 0.193 23 E C 2.082 178.550 176.600 -0.221 0.000 0.988 23 E CA 1.128 57.439 56.400 -0.148 0.000 0.804 23 E CB -0.329 29.293 29.700 -0.129 0.000 0.745 23 E HN 0.501 nan 8.360 nan 0.000 0.458 24 L N 0.711 121.742 121.223 -0.320 0.000 2.072 24 L HA -0.160 4.178 4.340 -0.004 0.000 0.205 24 L C 2.327 178.715 176.870 -0.804 0.000 1.079 24 L CA 0.435 54.947 54.840 -0.546 0.000 0.752 24 L CB -0.220 41.485 42.059 -0.590 0.000 0.906 24 L HN 0.207 nan 8.230 nan 0.000 0.436 25 I N 0.129 120.439 120.570 -0.433 0.000 2.208 25 I HA -0.306 3.862 4.170 -0.004 0.000 0.245 25 I C 2.103 178.091 176.117 -0.215 0.000 1.097 25 I CA 1.559 62.681 61.300 -0.296 0.000 1.363 25 I CB -1.113 36.853 38.000 -0.057 0.000 1.051 25 I HN 0.303 nan 8.210 nan 0.000 0.413 26 D N 0.497 120.799 120.400 -0.164 0.000 2.144 26 D HA -0.150 4.488 4.640 -0.004 0.000 0.200 26 D C 2.175 178.436 176.300 -0.064 0.000 0.978 26 D CA 0.723 54.671 54.000 -0.087 0.000 0.833 26 D CB -0.283 40.477 40.800 -0.066 0.000 0.961 26 D HN 0.203 nan 8.370 nan 0.000 0.470 27 L N 0.251 121.403 121.223 -0.117 0.000 2.012 27 L HA -0.165 4.172 4.340 -0.004 0.000 0.210 27 L C 1.956 178.916 176.870 0.149 0.000 1.073 27 L CA 1.540 56.374 54.840 -0.010 0.000 0.748 27 L CB -0.594 41.444 42.059 -0.035 0.000 0.891 27 L HN -0.135 nan 8.230 nan 0.000 0.431 28 F N 0.246 120.174 119.950 -0.037 0.000 2.134 28 F HA -0.168 4.354 4.527 -0.009 0.000 0.299 28 F C 2.463 178.199 175.800 -0.106 0.000 1.097 28 F CA 1.031 58.944 58.000 -0.145 0.000 1.264 28 F CB -1.688 37.023 39.000 -0.483 0.000 1.001 28 F HN 0.248 nan 8.300 nan 0.000 0.479 29 N N 0.150 118.906 118.700 0.093 0.000 2.205 29 N HA -0.143 4.594 4.740 -0.004 0.000 0.186 29 N C 1.834 177.441 175.510 0.161 0.000 1.015 29 N CA 1.598 54.715 53.050 0.112 0.000 0.862 29 N CB -0.581 37.920 38.487 0.023 0.000 0.986 29 N HN 0.322 nan 8.380 nan 0.000 0.429 30 S N -1.498 114.281 115.700 0.131 0.000 2.575 30 S HA 0.125 4.592 4.470 -0.004 0.000 0.215 30 S C 0.668 175.356 174.600 0.146 0.000 0.966 30 S CA -0.345 57.919 58.200 0.106 0.000 0.911 30 S CB -0.099 63.140 63.200 0.064 0.000 0.780 30 S HN -0.021 nan 8.310 nan 0.000 0.514 31 T N 2.974 117.661 114.554 0.222 0.000 2.897 31 T HA 0.372 4.720 4.350 -0.004 0.000 0.294 31 T C -0.124 174.722 174.700 0.245 0.000 1.004 31 T CA -0.256 61.964 62.100 0.200 0.000 1.106 31 T CB 1.287 70.269 68.868 0.190 0.000 0.949 31 T HN 0.172 nan 8.240 nan 0.000 0.520 32 S N 2.690 118.490 115.700 0.167 0.000 2.439 32 S HA 0.394 4.862 4.470 -0.004 0.000 0.282 32 S C 0.012 174.699 174.600 0.145 0.000 1.170 32 S CA -0.577 57.717 58.200 0.158 0.000 1.054 32 S CB -0.223 63.035 63.200 0.096 0.000 0.956 32 S HN 0.466 nan 8.310 nan 0.000 0.490 33 I N 3.858 124.533 120.570 0.176 0.000 2.382 33 I HA 0.339 4.506 4.170 -0.004 0.000 0.286 33 I C 0.089 176.245 176.117 0.064 0.000 1.002 33 I CA -0.432 60.916 61.300 0.080 0.000 1.135 33 I CB 1.237 39.220 38.000 -0.028 0.000 1.288 33 I HN 0.489 nan 8.210 nan 0.000 0.448 34 N N 5.788 124.550 118.700 0.103 0.000 2.401 34 N HA 0.130 4.868 4.740 -0.004 0.000 0.264 34 N C -0.571 175.024 175.510 0.142 0.000 1.238 34 N CA -0.142 52.965 53.050 0.095 0.000 0.889 34 N CB 0.297 38.838 38.487 0.089 0.000 1.196 34 N HN 0.650 nan 8.380 nan 0.000 0.511 35 H N -2.173 116.894 119.070 -0.006 0.000 2.946 35 H HA 0.322 4.876 4.556 -0.003 0.000 0.365 35 H C -1.311 174.003 175.328 -0.022 0.000 1.197 35 H CA -0.624 55.415 56.048 -0.015 0.000 1.131 35 H CB 1.080 30.823 29.762 -0.032 0.000 1.849 35 H HN -0.221 nan 8.280 nan 0.000 0.555 36 D N 1.222 121.623 120.400 0.002 0.000 2.342 36 D HA 0.307 4.945 4.640 -0.004 0.000 0.260 36 D C -0.818 175.409 176.300 -0.121 0.000 1.278 36 D CA 0.157 54.120 54.000 -0.061 0.000 0.910 36 D CB 0.026 40.838 40.800 0.020 0.000 1.079 36 D HN 0.440 nan 8.370 nan 0.000 0.496 37 V N 3.779 123.536 119.914 -0.262 0.000 2.851 37 V HA 0.367 4.485 4.120 -0.004 0.000 0.307 37 V C -1.519 174.423 176.094 -0.253 0.000 1.129 37 V CA -0.820 61.325 62.300 -0.258 0.000 0.932 37 V CB 2.198 33.775 31.823 -0.411 0.000 1.024 37 V HN 0.475 nan 8.190 nan 0.000 0.426 38 Q N 4.975 124.652 119.800 -0.205 0.000 2.349 38 Q HA 0.504 4.842 4.340 -0.004 0.000 0.254 38 Q C -0.838 174.904 176.000 -0.431 0.000 0.980 38 Q CA -0.011 55.630 55.803 -0.270 0.000 0.924 38 Q CB 0.760 29.402 28.738 -0.160 0.000 1.209 38 Q HN 0.903 nan 8.270 nan 0.000 0.445 39 C N 3.263 122.174 119.300 -0.648 0.000 2.405 39 C HA 0.816 5.274 4.460 -0.004 0.000 0.365 39 C C -0.349 174.177 174.990 -0.775 0.000 1.233 39 C CA -0.726 57.753 59.018 -0.899 0.000 2.230 39 C CB 0.662 27.265 27.740 -1.894 0.000 2.443 39 C HN 0.679 nan 8.230 nan 0.000 0.556 40 V N 2.850 122.435 119.914 -0.548 0.000 2.760 40 V HA 0.525 4.642 4.120 -0.004 0.000 0.309 40 V C -0.697 175.212 176.094 -0.309 0.000 1.077 40 V CA -0.468 61.558 62.300 -0.456 0.000 0.910 40 V CB 1.992 33.518 31.823 -0.496 0.000 1.008 40 V HN 0.649 nan 8.190 nan 0.000 0.424 41 V N 3.485 123.229 119.914 -0.283 0.000 2.350 41 V HA 0.751 4.868 4.120 -0.004 0.000 0.285 41 V C 0.355 176.210 176.094 -0.399 0.000 1.014 41 V CA -0.472 61.540 62.300 -0.479 0.000 0.831 41 V CB 1.500 32.960 31.823 -0.606 0.000 1.000 41 V HN 1.011 nan 8.190 nan 0.000 0.433 42 A N 4.452 127.053 122.820 -0.366 0.000 2.301 42 A HA 0.947 5.264 4.320 -0.004 0.000 0.312 42 A C 0.243 177.721 177.584 -0.177 0.000 1.182 42 A CA 0.033 51.954 52.037 -0.192 0.000 0.826 42 A CB 1.102 20.034 19.000 -0.114 0.000 1.134 42 A HN 1.183 nan 8.150 nan 0.000 0.501 43 S N 0.495 116.165 115.700 -0.049 0.000 2.672 43 S HA 0.776 5.244 4.470 -0.004 0.000 0.271 43 S C -0.013 174.609 174.600 0.036 0.000 1.171 43 S CA 0.056 58.297 58.200 0.068 0.000 0.817 43 S CB 0.748 64.086 63.200 0.229 0.000 1.150 43 S HN 1.655 nan 8.310 nan 0.000 0.478 44 T N -0.886 113.671 114.554 0.005 0.000 2.833 44 T HA 0.465 4.813 4.350 -0.004 0.000 0.292 44 T C 1.308 175.913 174.700 -0.158 0.000 1.031 44 T CA -0.154 61.886 62.100 -0.100 0.000 0.937 44 T CB -0.360 68.357 68.868 -0.253 0.000 1.256 44 T HN 1.154 nan 8.240 nan 0.000 0.551 45 F N -0.343 119.566 119.950 -0.068 0.000 2.307 45 F HA 0.056 4.581 4.527 -0.004 0.000 0.301 45 F C 1.891 177.627 175.800 -0.108 0.000 1.076 45 F CA 0.376 58.309 58.000 -0.111 0.000 1.383 45 F CB -1.618 37.295 39.000 -0.146 0.000 1.055 45 F HN 0.221 nan 8.300 nan 0.000 0.526 46 V N 0.919 120.259 119.914 -0.956 0.000 2.380 46 V HA -0.340 3.778 4.120 -0.004 0.000 0.251 46 V C 1.729 177.493 176.094 -0.551 0.000 1.063 46 V CA 2.658 64.488 62.300 -0.783 0.000 1.055 46 V CB -1.019 30.205 31.823 -0.999 0.000 0.657 46 V HN 0.581 nan 8.190 nan 0.000 0.455 47 H N -2.579 116.479 119.070 -0.020 0.000 2.986 47 H HA 0.317 4.871 4.556 -0.004 0.000 0.267 47 H C 1.823 177.235 175.328 0.139 0.000 1.072 47 H CA -0.173 55.942 56.048 0.111 0.000 1.202 47 H CB 0.416 30.343 29.762 0.276 0.000 1.535 47 H HN 0.213 nan 8.280 nan 0.000 0.522 48 L N 0.337 121.682 121.223 0.203 0.000 2.109 48 L HA -0.052 4.285 4.340 -0.004 0.000 0.207 48 L C 2.483 179.571 176.870 0.363 0.000 1.086 48 L CA 0.916 55.908 54.840 0.253 0.000 0.760 48 L CB -0.159 42.020 42.059 0.200 0.000 0.910 48 L HN 0.386 nan 8.230 nan 0.000 0.437 49 A N -0.469 122.565 122.820 0.358 0.000 1.902 49 A HA -0.281 4.037 4.320 -0.004 0.000 0.217 49 A C 2.290 179.996 177.584 0.203 0.000 1.181 49 A CA 1.905 54.164 52.037 0.369 0.000 0.623 49 A CB -0.475 18.719 19.000 0.323 0.000 0.818 49 A HN 0.422 nan 8.150 nan 0.000 0.443 50 M N 0.223 119.933 119.600 0.183 0.000 2.132 50 M HA -0.147 4.331 4.480 -0.004 0.000 0.263 50 M C 2.340 178.716 176.300 0.128 0.000 1.065 50 M CA 2.240 57.625 55.300 0.140 0.000 1.122 50 M CB -0.359 32.334 32.600 0.155 0.000 1.365 50 M HN 0.640 nan 8.290 nan 0.000 0.411 51 T N -1.635 113.013 114.554 0.157 0.000 2.821 51 T HA -0.181 4.166 4.350 -0.004 0.000 0.267 51 T C 1.756 176.500 174.700 0.072 0.000 1.046 51 T CA 1.555 63.713 62.100 0.097 0.000 1.139 51 T CB -0.494 68.406 68.868 0.054 0.000 0.871 51 T HN 0.458 nan 8.240 nan 0.000 0.454 52 K N 0.954 121.409 120.400 0.092 0.000 2.063 52 K HA -0.183 4.135 4.320 -0.004 0.000 0.208 52 K C 2.567 179.172 176.600 0.008 0.000 1.048 52 K CA 1.611 57.921 56.287 0.038 0.000 0.928 52 K CB -0.122 32.376 32.500 -0.003 0.000 0.713 52 K HN 0.384 nan 8.250 nan 0.000 0.442 53 E N 0.406 120.617 120.200 0.017 0.000 2.086 53 E HA -0.137 4.210 4.350 -0.004 0.000 0.190 53 E C 1.960 178.566 176.600 0.009 0.000 0.975 53 E CA 0.930 57.332 56.400 0.004 0.000 0.813 53 E CB 0.164 29.871 29.700 0.012 0.000 0.768 53 E HN 0.255 nan 8.360 nan 0.000 0.457 54 R N -0.181 120.331 120.500 0.021 0.000 2.254 54 R HA 0.100 4.438 4.340 -0.004 0.000 0.193 54 R C 0.452 176.754 176.300 0.002 0.000 0.929 54 R CA -0.203 55.905 56.100 0.013 0.000 1.038 54 R CB 0.225 30.538 30.300 0.021 0.000 1.009 54 R HN 0.003 nan 8.270 nan 0.000 0.512 55 L N 1.991 123.217 121.223 0.006 0.000 2.325 55 L HA 0.132 4.469 4.340 -0.004 0.000 0.284 55 L C 0.450 177.320 176.870 0.001 0.000 1.089 55 L CA 0.472 55.300 54.840 -0.019 0.000 0.836 55 L CB 1.506 43.553 42.059 -0.021 0.000 1.184 55 L HN 0.123 nan 8.230 nan 0.000 0.444 56 S N 2.136 117.838 115.700 0.002 0.000 2.578 56 S HA 0.130 4.598 4.470 -0.004 0.000 0.228 56 S C 0.786 175.409 174.600 0.038 0.000 1.022 56 S CA -0.228 57.981 58.200 0.015 0.000 0.967 56 S CB -0.431 62.765 63.200 -0.006 0.000 0.914 56 S HN 0.720 nan 8.310 nan 0.000 0.515 57 H N 4.452 123.508 119.070 -0.024 0.000 3.034 57 H HA 0.151 4.710 4.556 0.004 0.000 0.324 57 H C -1.629 173.773 175.328 0.124 0.000 1.015 57 H CA -0.627 55.452 56.048 0.052 0.000 1.429 57 H CB 1.292 31.076 29.762 0.037 0.000 1.429 57 H HN 0.126 nan 8.280 nan 0.000 0.585 58 P HA -0.099 nan 4.420 nan 0.000 0.222 58 P C 0.645 178.085 177.300 0.233 0.000 1.147 58 P CA 1.241 64.411 63.100 0.117 0.000 0.790 58 P CB 0.307 32.007 31.700 0.000 0.000 0.780 59 K N -1.556 119.142 120.400 0.497 0.000 2.444 59 K HA 0.120 4.438 4.320 -0.004 0.000 0.193 59 K C 0.118 176.688 176.600 -0.051 0.000 1.024 59 K CA 0.160 56.534 56.287 0.145 0.000 1.077 59 K CB -0.052 32.453 32.500 0.009 0.000 0.833 59 K HN 0.178 nan 8.250 nan 0.000 0.517 60 F N 0.596 120.532 119.950 -0.023 0.000 2.492 60 F HA 0.284 4.810 4.527 -0.001 0.000 0.327 60 F C 0.163 175.878 175.800 -0.142 0.000 1.079 60 F CA -1.227 56.699 58.000 -0.124 0.000 0.967 60 F CB 1.592 40.548 39.000 -0.074 0.000 1.169 60 F HN -0.305 nan 8.300 nan 0.000 0.472 61 V N 1.415 121.268 119.914 -0.101 0.000 3.078 61 V HA 0.693 4.810 4.120 -0.004 0.000 0.311 61 V C -0.517 175.478 176.094 -0.165 0.000 1.138 61 V CA -1.193 61.003 62.300 -0.173 0.000 1.007 61 V CB 1.759 33.331 31.823 -0.418 0.000 1.045 61 V HN 0.755 nan 8.190 nan 0.000 0.432 62 I N 0.761 121.291 120.570 -0.068 0.000 2.664 62 I HA 1.001 5.168 4.170 -0.004 0.000 0.308 62 I C 0.027 176.161 176.117 0.028 0.000 0.984 62 I CA -0.535 60.746 61.300 -0.031 0.000 1.213 62 I CB 1.658 39.685 38.000 0.046 0.000 1.379 62 I HN 1.108 nan 8.210 nan 0.000 0.501 63 A N 3.280 126.124 122.820 0.040 0.000 2.549 63 A HA 0.831 5.149 4.320 -0.004 0.000 0.297 63 A C -0.612 177.036 177.584 0.108 0.000 1.061 63 A CA -0.587 51.539 52.037 0.149 0.000 0.690 63 A CB 1.379 20.467 19.000 0.147 0.000 1.287 63 A HN 1.161 nan 8.150 nan 0.000 0.402 64 A N 0.255 123.166 122.820 0.152 0.000 2.354 64 A HA 0.513 4.831 4.320 -0.004 0.000 0.269 64 A C 0.727 178.325 177.584 0.023 0.000 1.109 64 A CA 0.092 52.178 52.037 0.083 0.000 0.800 64 A CB 0.523 19.575 19.000 0.086 0.000 1.045 64 A HN 0.987 nan 8.150 nan 0.000 0.489 65 Q N 0.411 120.202 119.800 -0.015 0.000 2.389 65 Q HA 0.007 4.344 4.340 -0.004 0.000 0.204 65 Q C 0.023 175.977 176.000 -0.076 0.000 0.944 65 Q CA 0.949 56.715 55.803 -0.062 0.000 0.908 65 Q CB 0.080 28.770 28.738 -0.079 0.000 1.002 65 Q HN 0.832 nan 8.270 nan 0.000 0.493 66 N N -1.707 116.951 118.700 -0.069 0.000 3.322 66 N HA 0.453 5.191 4.740 -0.004 0.000 0.233 66 N C -2.279 173.169 175.510 -0.103 0.000 1.399 66 N CA -0.083 52.911 53.050 -0.093 0.000 0.894 66 N CB 1.499 39.921 38.487 -0.109 0.000 1.440 66 N HN 0.039 nan 8.380 nan 0.000 0.503 67 A N -0.076 122.666 122.820 -0.131 0.000 2.381 67 A HA 0.644 4.962 4.320 -0.004 0.000 0.299 67 A C 0.713 178.225 177.584 -0.120 0.000 1.049 67 A CA -0.148 51.811 52.037 -0.129 0.000 0.715 67 A CB 1.025 19.919 19.000 -0.177 0.000 1.222 67 A HN 0.779 nan 8.150 nan 0.000 0.428 68 G N 1.283 110.021 108.800 -0.104 0.000 2.623 68 G HA2 0.299 4.257 3.960 -0.004 0.000 0.214 68 G HA3 0.299 4.257 3.960 -0.004 0.000 0.214 68 G C 0.342 175.194 174.900 -0.080 0.000 1.138 68 G CA 0.930 45.970 45.100 -0.100 0.000 0.794 68 G HN 1.138 nan 8.290 nan 0.000 0.535 69 N N -3.321 115.335 118.700 -0.075 0.000 3.261 69 N HA 0.444 5.182 4.740 -0.004 0.000 0.248 69 N C 0.664 176.141 175.510 -0.055 0.000 1.498 69 N CA -0.016 52.999 53.050 -0.059 0.000 0.884 69 N CB 0.592 39.052 38.487 -0.045 0.000 1.428 69 N HN -0.043 nan 8.380 nan 0.000 0.517 70 A N -0.490 122.306 122.820 -0.039 0.000 1.972 70 A HA -0.125 4.193 4.320 -0.004 0.000 0.219 70 A C 1.183 178.762 177.584 -0.010 0.000 1.169 70 A CA 1.854 53.876 52.037 -0.025 0.000 0.635 70 A CB -0.911 18.080 19.000 -0.015 0.000 0.810 70 A HN 0.701 nan 8.150 nan 0.000 0.446 71 D N 0.421 120.813 120.400 -0.013 0.000 2.117 71 D HA 0.043 4.681 4.640 -0.004 0.000 0.197 71 D C 1.437 177.736 176.300 -0.002 0.000 0.987 71 D CA 1.233 55.230 54.000 -0.005 0.000 0.829 71 D CB -0.530 40.262 40.800 -0.014 0.000 0.961 71 D HN 0.476 nan 8.370 nan 0.000 0.460 81 A N 0.611 123.499 122.820 0.114 0.000 1.898 81 A HA -0.161 4.156 4.320 -0.004 0.000 0.216 81 A C 2.270 179.929 177.584 0.124 0.000 1.181 81 A CA 2.256 54.366 52.037 0.122 0.000 0.620 81 A CB -0.469 18.573 19.000 0.070 0.000 0.819 81 A HN 0.567 nan 8.150 nan 0.000 0.442 82 S N -0.115 115.643 115.700 0.097 0.000 2.406 82 S HA -0.020 4.447 4.470 -0.004 0.000 0.228 82 S C 1.886 176.580 174.600 0.156 0.000 1.020 82 S CA 1.182 59.441 58.200 0.098 0.000 0.965 82 S CB -0.676 62.551 63.200 0.045 0.000 0.798 82 S HN 0.420 nan 8.310 nan 0.000 0.488 83 L N 0.847 122.177 121.223 0.178 0.000 2.046 83 L HA -0.072 4.266 4.340 -0.004 0.000 0.208 83 L C 2.875 179.938 176.870 0.321 0.000 1.077 83 L CA 1.608 56.606 54.840 0.264 0.000 0.747 83 L CB -0.465 41.768 42.059 0.291 0.000 0.896 83 L HN 0.299 nan 8.230 nan 0.000 0.432 84 K N 0.392 120.974 120.400 0.303 0.000 2.026 84 K HA -0.194 4.123 4.320 -0.004 0.000 0.208 84 K C 1.684 178.323 176.600 0.065 0.000 1.048 84 K CA 1.672 57.995 56.287 0.061 0.000 0.929 84 K CB -0.308 32.198 32.500 0.010 0.000 0.713 84 K HN 0.145 nan 8.250 nan 0.000 0.439 85 D N -0.644 119.822 120.400 0.111 0.000 2.219 85 D HA -0.132 4.506 4.640 -0.004 0.000 0.205 85 D C 1.474 177.851 176.300 0.128 0.000 0.970 85 D CA 0.651 54.705 54.000 0.090 0.000 0.851 85 D CB -0.162 40.693 40.800 0.092 0.000 0.943 85 D HN 0.218 nan 8.370 nan 0.000 0.488 86 F N 0.311 120.283 119.950 0.036 0.000 2.451 86 F HA 0.063 4.588 4.527 -0.003 0.000 0.299 86 F C 1.648 177.468 175.800 0.033 0.000 1.101 86 F CA 1.456 59.480 58.000 0.040 0.000 1.436 86 F CB 0.326 39.363 39.000 0.062 0.000 1.074 86 F HN 0.087 nan 8.300 nan 0.000 0.553 87 G N -0.178 108.659 108.800 0.060 0.000 2.175 87 G HA2 -0.164 3.794 3.960 -0.004 0.000 0.182 87 G HA3 -0.164 3.794 3.960 -0.004 0.000 0.182 87 G C -0.321 174.609 174.900 0.051 0.000 1.003 87 G CA -0.038 45.048 45.100 -0.023 0.000 0.666 87 G HN 0.232 nan 8.290 nan 0.000 0.506 88 V N 1.724 121.725 119.914 0.145 0.000 2.432 88 V HA 0.438 4.555 4.120 -0.004 0.000 0.275 88 V C 0.609 176.695 176.094 -0.014 0.000 1.043 88 V CA -0.292 62.118 62.300 0.185 0.000 0.925 88 V CB 1.555 33.584 31.823 0.343 0.000 0.985 88 V HN 0.296 nan 8.190 nan 0.000 0.466 89 N N 2.588 121.328 118.700 0.066 0.000 2.159 89 N HA 0.125 4.862 4.740 -0.004 0.000 0.217 89 N C -0.714 174.876 175.510 0.133 0.000 1.223 89 N CA 0.077 53.053 53.050 -0.122 0.000 0.896 89 N CB 0.817 39.319 38.487 0.025 0.000 1.064 89 N HN 0.640 nan 8.380 nan 0.000 0.518 90 W N 0.929 122.345 121.300 0.192 0.000 2.844 90 W HA 0.662 5.321 4.660 -0.001 0.000 0.340 90 W C -0.389 176.295 176.519 0.275 0.000 1.093 90 W CA -0.541 56.938 57.345 0.224 0.000 1.212 90 W CB 1.487 31.002 29.460 0.092 0.000 1.422 90 W HN -0.295 nan 8.180 nan 0.000 0.515 91 I N 1.769 122.543 120.570 0.340 0.000 2.827 91 I HA 0.551 4.718 4.170 -0.004 0.000 0.298 91 I C -1.492 174.671 176.117 0.076 0.000 1.235 91 I CA -1.071 60.306 61.300 0.129 0.000 1.021 91 I CB 1.788 39.701 38.000 -0.144 0.000 1.259 91 I HN 0.052 nan 8.210 nan 0.000 0.427 92 V N 7.118 127.053 119.914 0.035 0.000 2.427 92 V HA 0.517 4.635 4.120 -0.004 0.000 0.286 92 V C -0.187 175.897 176.094 -0.016 0.000 1.034 92 V CA -0.329 61.986 62.300 0.025 0.000 0.893 92 V CB 1.313 33.140 31.823 0.007 0.000 0.982 92 V HN 0.458 nan 8.190 nan 0.000 0.452 93 L N 3.066 124.284 121.223 -0.008 0.000 2.371 93 L HA 0.751 5.088 4.340 -0.004 0.000 0.262 93 L C 1.003 177.879 176.870 0.011 0.000 1.006 93 L CA -0.316 54.507 54.840 -0.029 0.000 0.818 93 L CB 2.093 44.105 42.059 -0.079 0.000 1.354 93 L HN 0.814 nan 8.230 nan 0.000 0.415 94 G N -0.057 108.750 108.800 0.012 0.000 2.155 94 G HA2 -0.269 3.688 3.960 -0.004 0.000 0.257 94 G HA3 -0.269 3.688 3.960 -0.004 0.000 0.257 94 G C 0.352 175.290 174.900 0.063 0.000 0.983 94 G CA 0.233 45.349 45.100 0.027 0.000 0.676 94 G HN 0.785 nan 8.290 nan 0.000 0.528 95 H N 1.255 120.318 119.070 -0.012 0.000 2.948 95 H HA 0.217 4.771 4.556 -0.003 0.000 0.351 95 H C 2.234 177.578 175.328 0.026 0.000 1.079 95 H CA 1.219 57.269 56.048 0.002 0.000 1.407 95 H CB 0.872 30.628 29.762 -0.010 0.000 1.373 95 H HN 0.476 nan 8.280 nan 0.000 0.605 96 S N 3.448 118.937 115.700 -0.351 0.000 2.426 96 S HA -0.355 4.112 4.470 -0.004 0.000 0.259 96 S C 1.776 176.352 174.600 -0.039 0.000 1.096 96 S CA 1.902 60.092 58.200 -0.018 0.000 1.219 96 S CB -0.541 62.688 63.200 0.049 0.000 1.124 96 S HN 0.881 nan 8.310 nan 0.000 0.436 97 E N 2.105 122.189 120.200 -0.193 0.000 2.204 97 E HA -0.185 4.163 4.350 -0.004 0.000 0.195 97 E C 1.998 178.466 176.600 -0.219 0.000 0.990 97 E CA 0.886 56.896 56.400 -0.649 0.000 0.821 97 E CB -0.477 29.005 29.700 -0.364 0.000 0.750 97 E HN 0.493 nan 8.360 nan 0.000 0.477 98 R N 1.011 121.516 120.500 0.010 0.000 2.096 98 R HA 0.002 4.340 4.340 -0.004 0.000 0.235 98 R C 2.482 178.823 176.300 0.068 0.000 1.127 98 R CA 1.314 57.465 56.100 0.084 0.000 0.968 98 R CB -0.652 29.658 30.300 0.017 0.000 0.861 98 R HN 0.325 nan 8.270 nan 0.000 0.440 99 R N -0.204 120.316 120.500 0.034 0.000 2.055 99 R HA -0.031 4.307 4.340 -0.004 0.000 0.226 99 R C 2.295 178.677 176.300 0.136 0.000 1.135 99 R CA 1.522 57.677 56.100 0.092 0.000 0.959 99 R CB -0.242 30.140 30.300 0.137 0.000 0.854 99 R HN 0.451 nan 8.270 nan 0.000 0.431 100 W N -1.037 120.323 121.300 0.101 0.000 2.762 100 W HA 0.085 4.742 4.660 -0.004 0.000 0.265 100 W C 1.117 177.677 176.519 0.069 0.000 1.263 100 W CA -0.046 57.342 57.345 0.072 0.000 1.411 100 W CB -0.497 29.003 29.460 0.066 0.000 1.065 100 W HN -0.003 nan 8.180 nan 0.000 0.609 101 Y N 0.363 120.327 120.300 -0.560 0.000 2.343 101 Y HA 0.027 4.575 4.550 -0.003 0.000 0.294 101 Y C 1.822 177.444 175.900 -0.465 0.000 1.122 101 Y CA 1.509 59.251 58.100 -0.597 0.000 1.173 101 Y CB -0.657 37.143 38.460 -1.099 0.000 1.077 101 Y HN -0.222 nan 8.280 nan 0.000 0.542 102 Y N -0.561 119.695 120.300 -0.073 0.000 2.462 102 Y HA 0.290 4.837 4.550 -0.004 0.000 0.261 102 Y C 1.795 177.664 175.900 -0.052 0.000 1.146 102 Y CA 0.437 58.511 58.100 -0.044 0.000 1.283 102 Y CB 0.405 38.857 38.460 -0.014 0.000 1.090 102 Y HN 0.206 nan 8.280 nan 0.000 0.526 103 G N 0.627 109.468 108.800 0.069 0.000 2.143 103 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.249 103 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.249 103 G C -0.198 174.737 174.900 0.058 0.000 0.981 103 G CA -0.184 44.946 45.100 0.049 0.000 0.665 103 G HN 0.417 nan 8.290 nan 0.000 0.528 104 E N 2.144 122.385 120.200 0.068 0.000 2.292 104 E HA 0.349 4.697 4.350 -0.004 0.000 0.265 104 E C 1.357 177.982 176.600 0.041 0.000 1.093 104 E CA 0.518 56.943 56.400 0.042 0.000 0.922 104 E CB 0.417 30.134 29.700 0.028 0.000 1.001 104 E HN 0.536 nan 8.360 nan 0.000 0.444 105 T N 0.248 114.821 114.554 0.031 0.000 2.754 105 T HA 0.043 4.390 4.350 -0.004 0.000 0.286 105 T C 1.009 175.723 174.700 0.023 0.000 0.997 105 T CA -0.365 61.753 62.100 0.031 0.000 0.982 105 T CB 0.644 69.527 68.868 0.025 0.000 1.027 105 T HN 0.417 nan 8.240 nan 0.000 0.529 106 N N 0.246 118.959 118.700 0.022 0.000 2.149 106 N HA -0.136 4.602 4.740 -0.004 0.000 0.188 106 N C 1.740 177.253 175.510 0.006 0.000 1.019 106 N CA 1.198 54.255 53.050 0.013 0.000 0.857 106 N CB -0.112 38.381 38.487 0.010 0.000 0.997 106 N HN 0.639 nan 8.380 nan 0.000 0.426 107 E N 0.747 120.952 120.200 0.009 0.000 2.112 107 E HA 0.012 4.359 4.350 -0.004 0.000 0.190 107 E C 1.839 178.438 176.600 -0.002 0.000 0.979 107 E CA 0.457 56.861 56.400 0.007 0.000 0.814 107 E CB -0.018 29.689 29.700 0.011 0.000 0.762 107 E HN 0.345 nan 8.360 nan 0.000 0.460 108 I N -0.084 120.486 120.570 -0.001 0.000 2.179 108 I HA -0.258 3.910 4.170 -0.004 0.000 0.242 108 I C 2.019 178.124 176.117 -0.019 0.000 1.088 108 I CA 0.770 62.065 61.300 -0.008 0.000 1.357 108 I CB -0.187 37.812 38.000 -0.002 0.000 1.051 108 I HN -0.005 nan 8.210 nan 0.000 0.409 109 V N 1.021 120.926 119.914 -0.015 0.000 2.332 109 V HA -0.335 3.782 4.120 -0.004 0.000 0.248 109 V C 2.695 178.764 176.094 -0.041 0.000 1.055 109 V CA 2.057 64.341 62.300 -0.027 0.000 1.038 109 V CB -1.110 30.704 31.823 -0.015 0.000 0.651 109 V HN 0.520 nan 8.190 nan 0.000 0.450 110 A N -0.234 122.567 122.820 -0.032 0.000 1.908 110 A HA -0.264 4.054 4.320 -0.004 0.000 0.218 110 A C 2.007 179.562 177.584 -0.049 0.000 1.181 110 A CA 2.066 54.078 52.037 -0.042 0.000 0.627 110 A CB -0.599 18.390 19.000 -0.018 0.000 0.818 110 A HN 0.550 nan 8.150 nan 0.000 0.445 111 D N -0.366 120.012 120.400 -0.037 0.000 2.178 111 D HA -0.087 4.551 4.640 -0.004 0.000 0.202 111 D C 1.917 178.183 176.300 -0.056 0.000 0.974 111 D CA 1.191 55.168 54.000 -0.039 0.000 0.841 111 D CB -0.199 40.585 40.800 -0.027 0.000 0.953 111 D HN 0.513 nan 8.370 nan 0.000 0.478 112 K N 0.336 120.697 120.400 -0.064 0.000 2.057 112 K HA -0.049 4.269 4.320 -0.004 0.000 0.206 112 K C 2.197 178.730 176.600 -0.111 0.000 1.050 112 K CA 0.479 56.713 56.287 -0.088 0.000 0.935 112 K CB -0.016 32.431 32.500 -0.089 0.000 0.715 112 K HN -0.040 nan 8.250 nan 0.000 0.439 113 V N 1.529 121.378 119.914 -0.108 0.000 2.287 113 V HA -0.284 3.834 4.120 -0.004 0.000 0.248 113 V C 2.361 178.377 176.094 -0.130 0.000 1.053 113 V CA 2.148 64.368 62.300 -0.133 0.000 1.027 113 V CB -0.702 31.034 31.823 -0.145 0.000 0.646 113 V HN 0.375 nan 8.190 nan 0.000 0.447 114 A N -0.152 122.604 122.820 -0.108 0.000 1.902 114 A HA -0.094 4.223 4.320 -0.004 0.000 0.217 114 A C 2.422 179.967 177.584 -0.066 0.000 1.181 114 A CA 2.037 54.020 52.037 -0.091 0.000 0.623 114 A CB -0.766 18.194 19.000 -0.067 0.000 0.818 114 A HN 0.574 nan 8.150 nan 0.000 0.443 115 A N -0.110 122.673 122.820 -0.063 0.000 1.902 115 A HA 0.150 4.467 4.320 -0.004 0.000 0.217 115 A C 2.503 180.065 177.584 -0.038 0.000 1.181 115 A CA 2.130 54.140 52.037 -0.045 0.000 0.623 115 A CB -0.993 17.975 19.000 -0.053 0.000 0.818 115 A HN 1.034 nan 8.150 nan 0.000 0.443 116 A N -0.634 122.130 122.820 -0.093 0.000 1.898 116 A HA 0.024 4.342 4.320 -0.004 0.000 0.216 116 A C 2.229 179.856 177.584 0.072 0.000 1.181 116 A CA 1.692 53.670 52.037 -0.097 0.000 0.620 116 A CB -0.955 17.863 19.000 -0.304 0.000 0.819 116 A HN 0.377 nan 8.150 nan 0.000 0.442 117 V N -0.047 119.857 119.914 -0.017 0.000 2.287 117 V HA -0.283 3.835 4.120 -0.004 0.000 0.248 117 V C 3.033 179.134 176.094 0.012 0.000 1.053 117 V CA 2.049 64.337 62.300 -0.021 0.000 1.027 117 V CB -1.163 30.604 31.823 -0.093 0.000 0.646 117 V HN 0.613 nan 8.190 nan 0.000 0.447 118 A N -1.101 121.724 122.820 0.008 0.000 2.015 118 A HA -0.154 4.164 4.320 -0.004 0.000 0.219 118 A C 2.324 179.930 177.584 0.037 0.000 1.163 118 A CA 1.891 53.935 52.037 0.012 0.000 0.646 118 A CB -0.430 18.572 19.000 0.004 0.000 0.806 118 A HN 0.490 nan 8.150 nan 0.000 0.448 119 S N -1.730 114.025 115.700 0.092 0.000 2.593 119 S HA 0.351 4.819 4.470 -0.004 0.000 0.217 119 S C 1.293 175.940 174.600 0.077 0.000 0.966 119 S CA 0.813 59.090 58.200 0.128 0.000 0.914 119 S CB 0.050 63.414 63.200 0.273 0.000 0.776 119 S HN 1.557 nan 8.310 nan 0.000 0.523 120 G N 0.729 109.557 108.800 0.046 0.000 2.134 120 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.209 120 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.209 120 G C -0.109 174.690 174.900 -0.168 0.000 0.993 120 G CA -0.571 44.483 45.100 -0.077 0.000 0.669 120 G HN 0.391 nan 8.290 nan 0.000 0.519 121 F N 0.764 120.648 119.950 -0.111 0.000 2.377 121 F HA 0.729 5.254 4.527 -0.004 0.000 0.328 121 F C 1.078 176.704 175.800 -0.291 0.000 1.094 121 F CA -0.962 56.938 58.000 -0.165 0.000 1.093 121 F CB 0.995 39.922 39.000 -0.121 0.000 1.214 121 F HN -0.099 nan 8.300 nan 0.000 0.518 122 M N 3.088 122.479 119.600 -0.348 0.000 2.188 122 M HA 0.243 4.721 4.480 -0.004 0.000 0.354 122 M C -0.765 175.287 176.300 -0.414 0.000 1.342 122 M CA -0.247 54.649 55.300 -0.673 0.000 1.117 122 M CB 0.670 32.186 32.600 -1.807 0.000 1.670 122 M HN 0.151 nan 8.290 nan 0.000 0.466 123 V N 5.818 125.569 119.914 -0.273 0.000 2.384 123 V HA 0.426 4.543 4.120 -0.004 0.000 0.287 123 V C 0.179 176.229 176.094 -0.073 0.000 1.020 123 V CA -0.619 61.603 62.300 -0.129 0.000 0.850 123 V CB 1.721 33.463 31.823 -0.135 0.000 0.987 123 V HN 0.665 nan 8.190 nan 0.000 0.436 124 I N 4.772 125.363 120.570 0.034 0.000 2.269 124 I HA 0.455 4.623 4.170 -0.004 0.000 0.293 124 I C 0.729 176.870 176.117 0.040 0.000 1.106 124 I CA 0.001 61.351 61.300 0.083 0.000 1.248 124 I CB 0.923 39.025 38.000 0.170 0.000 1.444 124 I HN 0.685 nan 8.210 nan 0.000 0.497 125 A N 6.385 129.210 122.820 0.008 0.000 2.276 125 A HA 0.494 4.812 4.320 -0.004 0.000 0.300 125 A C -0.296 177.300 177.584 0.021 0.000 1.235 125 A CA -0.349 51.681 52.037 -0.011 0.000 0.867 125 A CB 0.252 19.215 19.000 -0.062 0.000 1.137 125 A HN 0.756 nan 8.150 nan 0.000 0.527 126 C N 3.421 122.738 119.300 0.027 0.000 2.350 126 C HA 0.744 5.202 4.460 -0.004 0.000 0.348 126 C C 0.404 175.400 174.990 0.010 0.000 1.260 126 C CA -0.426 58.606 59.018 0.024 0.000 1.966 126 C CB -0.593 27.163 27.740 0.028 0.000 2.380 126 C HN 0.771 nan 8.230 nan 0.000 0.535 127 I N 0.598 121.179 120.570 0.018 0.000 3.074 127 I HA 1.033 5.200 4.170 -0.004 0.000 0.310 127 I C -0.179 175.962 176.117 0.040 0.000 1.153 127 I CA -0.479 60.847 61.300 0.043 0.000 0.993 127 I CB 2.332 40.371 38.000 0.065 0.000 1.237 127 I HN 0.818 nan 8.210 nan 0.000 0.443 128 G N 2.343 111.187 108.800 0.073 0.000 2.358 128 G HA2 0.353 4.310 3.960 -0.004 0.000 0.301 128 G HA3 0.353 4.310 3.960 -0.004 0.000 0.301 128 G C -1.950 172.998 174.900 0.081 0.000 1.539 128 G CA -0.641 44.476 45.100 0.029 0.000 0.893 128 G HN 0.998 nan 8.290 nan 0.000 0.636 129 E N -0.145 120.137 120.200 0.137 0.000 2.222 129 E HA 0.711 5.059 4.350 -0.004 0.000 0.267 129 E C 0.442 177.153 176.600 0.186 0.000 0.963 129 E CA -0.214 56.285 56.400 0.166 0.000 0.837 129 E CB 1.392 31.231 29.700 0.231 0.000 1.183 129 E HN 0.861 nan 8.360 nan 0.000 0.403 130 T N -0.757 113.882 114.554 0.141 0.000 2.816 130 T HA 0.148 4.496 4.350 -0.004 0.000 0.282 130 T C 1.330 176.147 174.700 0.194 0.000 0.993 130 T CA -0.519 61.654 62.100 0.122 0.000 0.994 130 T CB 0.689 69.543 68.868 -0.024 0.000 1.025 130 T HN 0.429 nan 8.240 nan 0.000 0.529 131 L N 1.018 122.293 121.223 0.086 0.000 2.013 131 L HA -0.107 4.230 4.340 -0.004 0.000 0.212 131 L C 2.737 179.489 176.870 -0.198 0.000 1.073 131 L CA 1.971 56.672 54.840 -0.232 0.000 0.753 131 L CB -1.210 40.732 42.059 -0.194 0.000 0.890 131 L HN 0.822 nan 8.230 nan 0.000 0.432 132 Q N -0.374 119.364 119.800 -0.104 0.000 2.084 132 Q HA -0.198 4.140 4.340 -0.004 0.000 0.202 132 Q C 2.153 178.123 176.000 -0.049 0.000 0.978 132 Q CA 2.024 57.778 55.803 -0.081 0.000 0.844 132 Q CB -0.266 28.439 28.738 -0.056 0.000 0.898 132 Q HN 0.606 nan 8.270 nan 0.000 0.426 133 E N 0.093 120.288 120.200 -0.009 0.000 2.077 133 E HA -0.235 4.113 4.350 -0.004 0.000 0.193 133 E C 1.974 178.593 176.600 0.032 0.000 0.989 133 E CA 1.055 57.470 56.400 0.025 0.000 0.800 133 E CB -0.048 29.688 29.700 0.060 0.000 0.746 133 E HN 0.100 nan 8.360 nan 0.000 0.452 134 R N 1.661 122.181 120.500 0.034 0.000 2.070 134 R HA -0.155 4.183 4.340 -0.004 0.000 0.233 134 R C 1.681 177.953 176.300 -0.047 0.000 1.137 134 R CA 1.888 58.008 56.100 0.032 0.000 0.945 134 R CB -0.242 30.062 30.300 0.007 0.000 0.845 134 R HN 0.139 nan 8.270 nan 0.000 0.430 135 E N -0.230 119.897 120.200 -0.121 0.000 2.274 135 E HA -0.057 4.291 4.350 -0.004 0.000 0.194 135 E C 1.102 177.663 176.600 -0.064 0.000 0.996 135 E CA 1.177 57.506 56.400 -0.118 0.000 0.840 135 E CB 0.127 29.731 29.700 -0.159 0.000 0.772 135 E HN 0.535 nan 8.360 nan 0.000 0.491 136 S N -0.900 114.773 115.700 -0.044 0.000 2.605 136 S HA 0.245 4.713 4.470 -0.004 0.000 0.217 136 S C 1.388 175.983 174.600 -0.008 0.000 0.958 136 S CA 0.151 58.336 58.200 -0.025 0.000 0.919 136 S CB 0.623 63.811 63.200 -0.020 0.000 0.780 136 S HN 0.302 nan 8.310 nan 0.000 0.507 137 G N 1.901 110.700 108.800 -0.001 0.000 2.136 137 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.242 137 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.242 137 G C 0.610 175.525 174.900 0.024 0.000 0.989 137 G CA 0.148 45.255 45.100 0.013 0.000 0.682 137 G HN 0.549 nan 8.290 nan 0.000 0.522 138 R N -0.224 120.294 120.500 0.029 0.000 2.427 138 R HA 0.202 4.539 4.340 -0.004 0.000 0.262 138 R C 2.143 178.474 176.300 0.052 0.000 0.943 138 R CA 0.563 56.684 56.100 0.034 0.000 1.081 138 R CB -0.027 30.289 30.300 0.028 0.000 1.166 138 R HN 0.328 nan 8.270 nan 0.000 0.534 139 T N 1.302 115.900 114.554 0.074 0.000 2.665 139 T HA -0.241 4.107 4.350 -0.004 0.000 0.268 139 T C 2.024 176.762 174.700 0.063 0.000 1.035 139 T CA 1.904 64.068 62.100 0.106 0.000 1.151 139 T CB -0.088 68.867 68.868 0.146 0.000 0.862 139 T HN 0.397 nan 8.240 nan 0.000 0.438 140 A N 0.646 123.488 122.820 0.037 0.000 1.873 140 A HA -0.025 4.293 4.320 -0.004 0.000 0.215 140 A C 2.592 180.174 177.584 -0.003 0.000 1.186 140 A CA 1.585 53.626 52.037 0.008 0.000 0.616 140 A CB -1.178 17.831 19.000 0.016 0.000 0.823 140 A HN 0.348 nan 8.150 nan 0.000 0.442 141 V N -0.276 119.646 119.914 0.013 0.000 2.343 141 V HA -0.189 3.929 4.120 -0.004 0.000 0.247 141 V C 2.392 178.483 176.094 -0.005 0.000 1.051 141 V CA 2.465 64.769 62.300 0.007 0.000 1.036 141 V CB -0.403 31.431 31.823 0.019 0.000 0.654 141 V HN 0.311 nan 8.190 nan 0.000 0.451 142 V N -0.291 119.632 119.914 0.014 0.000 2.307 142 V HA -0.185 3.933 4.120 -0.004 0.000 0.245 142 V C 2.490 178.583 176.094 -0.002 0.000 1.045 142 V CA 2.200 64.511 62.300 0.019 0.000 1.024 142 V CB -0.319 31.534 31.823 0.050 0.000 0.651 142 V HN 0.456 nan 8.190 nan 0.000 0.449 143 V N -0.366 119.549 119.914 0.002 0.000 2.453 143 V HA -0.163 3.954 4.120 -0.004 0.000 0.247 143 V C 2.207 178.214 176.094 -0.146 0.000 1.048 143 V CA 1.553 63.842 62.300 -0.018 0.000 1.049 143 V CB -0.419 31.423 31.823 0.032 0.000 0.672 143 V HN 0.434 nan 8.190 nan 0.000 0.457 144 L N -0.415 120.687 121.223 -0.202 0.000 2.156 144 L HA -0.114 4.224 4.340 -0.004 0.000 0.208 144 L C 2.563 179.192 176.870 -0.402 0.000 1.095 144 L CA 1.478 56.050 54.840 -0.447 0.000 0.770 144 L CB -0.903 40.929 42.059 -0.378 0.000 0.914 144 L HN 0.341 nan 8.230 nan 0.000 0.439 145 T N -0.771 113.675 114.554 -0.180 0.000 2.746 145 T HA -0.206 4.142 4.350 -0.004 0.000 0.267 145 T C 1.896 176.531 174.700 -0.109 0.000 1.039 145 T CA 1.222 63.258 62.100 -0.106 0.000 1.142 145 T CB -0.114 68.733 68.868 -0.035 0.000 0.866 145 T HN 0.382 nan 8.240 nan 0.000 0.444 146 Q N 0.226 119.965 119.800 -0.101 0.000 2.061 146 Q HA -0.003 4.335 4.340 -0.004 0.000 0.204 146 Q C 2.346 178.280 176.000 -0.111 0.000 0.984 146 Q CA 1.312 57.072 55.803 -0.071 0.000 0.846 146 Q CB -0.289 28.429 28.738 -0.033 0.000 0.902 146 Q HN 0.469 nan 8.270 nan 0.000 0.421 147 I N 0.182 120.621 120.570 -0.219 0.000 2.439 147 I HA -0.199 3.968 4.170 -0.004 0.000 0.251 147 I C 2.045 178.011 176.117 -0.253 0.000 1.139 147 I CA 0.657 61.817 61.300 -0.234 0.000 1.438 147 I CB -0.070 37.738 38.000 -0.319 0.000 1.085 147 I HN 0.162 nan 8.210 nan 0.000 0.427 148 A N 0.688 123.272 122.820 -0.392 0.000 1.933 148 A HA -0.170 4.147 4.320 -0.004 0.000 0.218 148 A C 2.453 180.100 177.584 0.105 0.000 1.175 148 A CA 1.676 53.699 52.037 -0.023 0.000 0.628 148 A CB -0.837 18.213 19.000 0.083 0.000 0.814 148 A HN 0.531 nan 8.150 nan 0.000 0.444 149 A N -0.034 122.801 122.820 0.024 0.000 1.898 149 A HA -0.063 4.255 4.320 -0.004 0.000 0.216 149 A C 2.108 179.719 177.584 0.046 0.000 1.181 149 A CA 1.460 53.521 52.037 0.041 0.000 0.620 149 A CB -0.587 18.421 19.000 0.013 0.000 0.819 149 A HN 0.487 nan 8.150 nan 0.000 0.442 150 I N -0.120 120.465 120.570 0.025 0.000 2.163 150 I HA -0.313 3.854 4.170 -0.004 0.000 0.243 150 I C 2.966 179.116 176.117 0.054 0.000 1.085 150 I CA 1.190 62.487 61.300 -0.004 0.000 1.347 150 I CB -0.327 37.641 38.000 -0.053 0.000 1.044 150 I HN 0.355 nan 8.210 nan 0.000 0.408 151 A N 0.392 123.357 122.820 0.242 0.000 1.978 151 A HA -0.274 4.043 4.320 -0.004 0.000 0.220 151 A C 2.358 180.108 177.584 0.277 0.000 1.170 151 A CA 1.855 54.160 52.037 0.445 0.000 0.636 151 A CB -0.579 18.878 19.000 0.762 0.000 0.810 151 A HN 0.382 nan 8.150 nan 0.000 0.448 152 K N -0.551 119.966 120.400 0.196 0.000 2.152 152 K HA -0.146 4.172 4.320 -0.004 0.000 0.206 152 K C 0.862 177.517 176.600 0.091 0.000 1.048 152 K CA 1.324 57.694 56.287 0.137 0.000 0.933 152 K CB 0.021 32.583 32.500 0.104 0.000 0.721 152 K HN 0.177 nan 8.250 nan 0.000 0.447 153 K N 0.425 120.861 120.400 0.060 0.000 2.387 153 K HA 0.201 4.519 4.320 -0.004 0.000 0.198 153 K C 0.031 176.632 176.600 0.001 0.000 1.022 153 K CA 0.141 56.441 56.287 0.021 0.000 1.128 153 K CB 0.363 32.859 32.500 -0.007 0.000 0.853 153 K HN 0.160 nan 8.250 nan 0.000 0.523 154 L N 0.655 121.894 121.223 0.026 0.000 2.333 154 L HA 0.400 4.738 4.340 -0.004 0.000 0.269 154 L C 0.150 177.084 176.870 0.107 0.000 1.010 154 L CA -0.904 53.935 54.840 -0.002 0.000 0.818 154 L CB 1.879 43.836 42.059 -0.169 0.000 1.306 154 L HN -0.208 nan 8.230 nan 0.000 0.430 155 K N 0.545 121.000 120.400 0.093 0.000 2.106 155 K HA 0.256 4.574 4.320 -0.004 0.000 0.246 155 K C 0.527 177.267 176.600 0.234 0.000 0.987 155 K CA -0.720 55.647 56.287 0.133 0.000 0.904 155 K CB 1.901 34.448 32.500 0.078 0.000 1.071 155 K HN 0.409 nan 8.250 nan 0.000 0.453 156 K N 1.240 121.766 120.400 0.210 0.000 2.089 156 K HA -0.249 4.069 4.320 -0.004 0.000 0.210 156 K C 1.742 178.499 176.600 0.262 0.000 1.048 156 K CA 1.962 58.393 56.287 0.239 0.000 0.926 156 K CB -0.183 32.368 32.500 0.086 0.000 0.714 156 K HN 0.703 nan 8.250 nan 0.000 0.448 157 A N 1.234 124.145 122.820 0.152 0.000 2.070 157 A HA -0.167 4.151 4.320 -0.004 0.000 0.220 157 A C 1.442 179.095 177.584 0.116 0.000 1.159 157 A CA 1.836 53.941 52.037 0.114 0.000 0.656 157 A CB -0.347 18.691 19.000 0.063 0.000 0.800 157 A HN 0.400 nan 8.150 nan 0.000 0.453 158 D N -1.243 119.220 120.400 0.105 0.000 2.264 158 D HA -0.136 4.502 4.640 -0.004 0.000 0.208 158 D C 1.267 177.546 176.300 -0.036 0.000 0.966 158 D CA 0.685 54.680 54.000 -0.010 0.000 0.864 158 D CB -0.329 40.410 40.800 -0.102 0.000 0.933 158 D HN 0.756 nan 8.370 nan 0.000 0.499 159 W N 1.745 123.047 121.300 0.003 0.000 2.468 159 W HA 0.016 4.673 4.660 -0.004 0.000 0.262 159 W C 2.373 178.887 176.519 -0.007 0.000 1.241 159 W CA 0.687 58.036 57.345 0.006 0.000 1.232 159 W CB -0.326 29.146 29.460 0.021 0.000 1.124 159 W HN -0.064 nan 8.180 nan 0.000 0.597 160 A N -0.042 122.875 122.820 0.162 0.000 2.125 160 A HA -0.113 4.205 4.320 -0.004 0.000 0.219 160 A C 1.794 179.382 177.584 0.006 0.000 1.156 160 A CA 1.152 53.239 52.037 0.083 0.000 0.671 160 A CB -0.237 18.796 19.000 0.055 0.000 0.794 160 A HN 0.026 nan 8.150 nan 0.000 0.459 161 K N -0.403 119.968 120.400 -0.047 0.000 2.399 161 K HA 0.329 4.647 4.320 -0.004 0.000 0.204 161 K C -0.572 175.921 176.600 -0.178 0.000 1.023 161 K CA 0.127 56.331 56.287 -0.137 0.000 1.127 161 K CB 0.661 33.080 32.500 -0.136 0.000 0.856 161 K HN 0.248 nan 8.250 nan 0.000 0.514 162 V N 1.304 121.146 119.914 -0.120 0.000 2.628 162 V HA 0.408 4.526 4.120 -0.004 0.000 0.306 162 V C -0.206 175.881 176.094 -0.012 0.000 1.045 162 V CA -0.974 61.245 62.300 -0.136 0.000 0.905 162 V CB 2.431 34.077 31.823 -0.296 0.000 0.997 162 V HN -0.223 nan 8.190 nan 0.000 0.436 163 V N 5.056 124.967 119.914 -0.005 0.000 2.604 163 V HA 0.511 4.629 4.120 -0.004 0.000 0.305 163 V C -0.450 175.693 176.094 0.082 0.000 1.043 163 V CA -0.606 61.743 62.300 0.082 0.000 0.888 163 V CB 2.035 33.936 31.823 0.129 0.000 0.995 163 V HN 0.577 nan 8.190 nan 0.000 0.429 164 I N 3.615 124.252 120.570 0.111 0.000 2.353 164 I HA 0.585 4.753 4.170 -0.004 0.000 0.293 164 I C 0.477 176.644 176.117 0.082 0.000 0.992 164 I CA -0.237 61.118 61.300 0.092 0.000 1.268 164 I CB 1.579 39.645 38.000 0.111 0.000 1.387 164 I HN 0.724 nan 8.210 nan 0.000 0.478 165 A N 7.233 130.098 122.820 0.075 0.000 2.256 165 A HA 0.379 4.697 4.320 -0.004 0.000 0.317 165 A C -1.027 176.588 177.584 0.051 0.000 1.318 165 A CA -0.469 51.610 52.037 0.070 0.000 0.894 165 A CB 0.270 19.313 19.000 0.071 0.000 1.165 165 A HN 0.567 nan 8.150 nan 0.000 0.525 166 Y N 2.337 122.602 120.300 -0.058 0.000 2.383 166 Y HA 0.484 5.032 4.550 -0.004 0.000 0.344 166 Y C -0.219 175.642 175.900 -0.066 0.000 0.986 166 Y CA -0.444 57.621 58.100 -0.058 0.000 1.175 166 Y CB 0.730 39.122 38.460 -0.113 0.000 1.152 166 Y HN 0.677 nan 8.280 nan 0.000 0.511 167 E N 8.588 128.293 120.200 -0.826 0.000 2.316 167 E HA 0.266 4.613 4.350 -0.004 0.000 0.254 167 E C -2.831 173.296 176.600 -0.788 0.000 0.902 167 E CA -2.350 53.579 56.400 -0.786 0.000 0.801 167 E CB 1.550 30.965 29.700 -0.474 0.000 1.270 167 E HN 0.474 nan 8.360 nan 0.000 0.414 168 P HA -0.056 nan 4.420 nan 0.000 0.267 168 P C 0.947 177.888 177.300 -0.600 0.000 1.205 168 P CA -0.025 62.646 63.100 -0.714 0.000 0.765 168 P CB 0.870 31.886 31.700 -1.140 0.000 0.828 169 V N 4.020 123.757 119.914 -0.295 0.000 2.490 169 V HA -0.187 3.931 4.120 -0.004 0.000 0.250 169 V C 1.833 177.850 176.094 -0.128 0.000 1.061 169 V CA 1.641 63.843 62.300 -0.163 0.000 1.064 169 V CB -1.258 30.492 31.823 -0.123 0.000 0.670 169 V HN 0.751 nan 8.190 nan 0.000 0.461 170 W N 0.420 121.662 121.300 -0.096 0.000 2.825 170 W HA 0.239 4.898 4.660 -0.003 0.000 0.243 170 W C 1.686 178.192 176.519 -0.022 0.000 1.293 170 W CA 0.706 58.009 57.345 -0.070 0.000 1.403 170 W CB -0.611 28.813 29.460 -0.059 0.000 1.134 170 W HN 0.299 nan 8.180 nan 0.000 0.666 171 A N 0.898 123.443 122.820 -0.458 0.000 2.267 171 A HA 0.260 4.577 4.320 -0.004 0.000 0.213 171 A C 0.788 178.272 177.584 -0.168 0.000 1.192 171 A CA -0.175 51.648 52.037 -0.358 0.000 0.851 171 A CB -0.404 18.236 19.000 -0.600 0.000 0.881 171 A HN 0.184 nan 8.150 nan 0.000 0.494 172 I N 0.574 121.062 120.570 -0.137 0.000 2.322 172 I HA 0.381 4.549 4.170 -0.004 0.000 0.292 172 I C 1.428 177.559 176.117 0.024 0.000 1.060 172 I CA 0.716 61.983 61.300 -0.056 0.000 1.309 172 I CB 0.592 38.569 38.000 -0.038 0.000 1.415 172 I HN 0.392 nan 8.210 nan 0.000 0.492 173 G N 4.109 112.929 108.800 0.033 0.000 2.184 173 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.264 173 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.264 173 G C 0.776 175.708 174.900 0.052 0.000 0.975 173 G CA 0.711 45.842 45.100 0.052 0.000 0.642 173 G HN 0.674 nan 8.290 nan 0.000 0.536 174 T N -2.662 111.923 114.554 0.053 0.000 3.040 174 T HA 0.459 4.807 4.350 -0.004 0.000 0.250 174 T C 2.341 177.083 174.700 0.071 0.000 1.058 174 T CA 1.489 63.630 62.100 0.069 0.000 0.988 174 T CB 0.563 69.491 68.868 0.099 0.000 0.993 174 T HN 2.111 nan 8.240 nan 0.000 0.519 175 G N 2.014 110.851 108.800 0.061 0.000 2.168 175 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.263 175 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.263 175 G C -0.032 174.919 174.900 0.085 0.000 0.977 175 G CA 0.186 45.324 45.100 0.062 0.000 0.659 175 G HN 0.626 nan 8.290 nan 0.000 0.533 176 K N 0.605 121.073 120.400 0.113 0.000 2.257 176 K HA 0.541 4.859 4.320 -0.004 0.000 0.270 176 K C -0.072 176.603 176.600 0.124 0.000 1.098 176 K CA -0.498 55.898 56.287 0.181 0.000 0.943 176 K CB 2.342 35.047 32.500 0.342 0.000 1.316 176 K HN 0.120 nan 8.250 nan 0.000 0.447 177 V N 4.851 124.834 119.914 0.115 0.000 2.644 177 V HA 0.285 4.403 4.120 -0.004 0.000 0.295 177 V C 0.057 176.209 176.094 0.097 0.000 1.053 177 V CA -0.858 61.505 62.300 0.106 0.000 0.987 177 V CB 0.955 32.832 31.823 0.091 0.000 1.006 177 V HN 0.626 nan 8.190 nan 0.000 0.472 178 L N 5.119 126.370 121.223 0.046 0.000 2.461 178 L HA 0.232 4.570 4.340 -0.004 0.000 0.272 178 L C 1.020 177.861 176.870 -0.048 0.000 1.197 178 L CA 0.068 54.921 54.840 0.021 0.000 0.836 178 L CB 0.990 43.010 42.059 -0.066 0.000 1.105 178 L HN 0.895 nan 8.230 nan 0.000 0.477 179 T N -0.469 114.095 114.554 0.016 0.000 2.856 179 T HA 0.102 4.450 4.350 -0.004 0.000 0.306 179 T C -1.780 172.876 174.700 -0.073 0.000 1.062 179 T CA -1.390 60.701 62.100 -0.015 0.000 1.083 179 T CB 0.899 69.777 68.868 0.017 0.000 0.984 179 T HN 0.383 nan 8.240 nan 0.000 0.542 180 P HA -0.162 nan 4.420 nan 0.000 0.216 180 P C 1.764 179.017 177.300 -0.078 0.000 1.154 180 P CA 1.151 64.198 63.100 -0.089 0.000 0.865 180 P CB 0.045 31.713 31.700 -0.053 0.000 0.789 181 Q N -0.170 119.606 119.800 -0.040 0.000 2.079 181 Q HA -0.189 4.149 4.340 -0.004 0.000 0.200 181 Q C 2.225 178.218 176.000 -0.012 0.000 0.974 181 Q CA 1.769 57.557 55.803 -0.025 0.000 0.840 181 Q CB -0.820 27.914 28.738 -0.006 0.000 0.898 181 Q HN 0.291 nan 8.270 nan 0.000 0.430 182 Q N -0.759 119.046 119.800 0.008 0.000 2.084 182 Q HA -0.103 4.235 4.340 -0.004 0.000 0.202 182 Q C 2.051 178.079 176.000 0.047 0.000 0.978 182 Q CA 1.355 57.191 55.803 0.055 0.000 0.844 182 Q CB -0.275 28.533 28.738 0.118 0.000 0.898 182 Q HN 0.500 nan 8.270 nan 0.000 0.426 183 A N 0.875 123.668 122.820 -0.044 0.000 1.877 183 A HA -0.289 4.029 4.320 -0.004 0.000 0.216 183 A C 2.065 179.585 177.584 -0.107 0.000 1.186 183 A CA 1.796 53.777 52.037 -0.095 0.000 0.620 183 A CB -0.617 18.149 19.000 -0.390 0.000 0.822 183 A HN 0.284 nan 8.150 nan 0.000 0.443 184 Q N 0.214 119.939 119.800 -0.125 0.000 2.096 184 Q HA -0.191 4.146 4.340 -0.004 0.000 0.204 184 Q C 1.774 177.766 176.000 -0.012 0.000 0.982 184 Q CA 2.386 58.135 55.803 -0.090 0.000 0.850 184 Q CB -0.438 28.252 28.738 -0.079 0.000 0.901 184 Q HN 0.761 nan 8.270 nan 0.000 0.422 185 E N -0.530 119.670 120.200 0.000 0.000 2.106 185 E HA -0.141 4.206 4.350 -0.004 0.000 0.192 185 E C 1.870 178.471 176.600 0.001 0.000 0.984 185 E CA 0.908 57.314 56.400 0.010 0.000 0.806 185 E CB -0.220 29.491 29.700 0.019 0.000 0.750 185 E HN 0.501 nan 8.360 nan 0.000 0.458 186 A N 1.022 123.837 122.820 -0.008 0.000 1.898 186 A HA -0.192 4.126 4.320 -0.004 0.000 0.216 186 A C 1.798 179.304 177.584 -0.129 0.000 1.181 186 A CA 1.297 53.235 52.037 -0.166 0.000 0.620 186 A CB -0.725 18.006 19.000 -0.447 0.000 0.819 186 A HN 0.310 nan 8.150 nan 0.000 0.442 187 H N -0.903 118.074 119.070 -0.155 0.000 2.389 187 H HA -0.005 4.548 4.556 -0.004 0.000 0.299 187 H C 2.523 177.820 175.328 -0.052 0.000 1.081 187 H CA 0.812 56.811 56.048 -0.082 0.000 1.345 187 H CB 0.036 29.789 29.762 -0.014 0.000 1.393 187 H HN 0.570 nan 8.280 nan 0.000 0.520 188 A N 1.292 124.160 122.820 0.081 0.000 1.930 188 A HA -0.131 4.187 4.320 -0.004 0.000 0.217 188 A C 2.399 179.998 177.584 0.026 0.000 1.175 188 A CA 0.959 53.019 52.037 0.038 0.000 0.627 188 A CB -0.634 18.378 19.000 0.020 0.000 0.815 188 A HN 0.301 nan 8.150 nan 0.000 0.443 189 L N -0.078 121.150 121.223 0.008 0.000 2.012 189 L HA -0.149 4.188 4.340 -0.004 0.000 0.210 189 L C 2.260 179.153 176.870 0.039 0.000 1.073 189 L CA 1.959 56.807 54.840 0.014 0.000 0.748 189 L CB -0.329 41.716 42.059 -0.023 0.000 0.891 189 L HN 0.426 nan 8.230 nan 0.000 0.431 190 I N -0.789 119.771 120.570 -0.016 0.000 2.226 190 I HA -0.289 3.879 4.170 -0.004 0.000 0.245 190 I C 2.708 178.884 176.117 0.099 0.000 1.100 190 I CA 1.448 62.756 61.300 0.013 0.000 1.374 190 I CB -0.316 37.632 38.000 -0.086 0.000 1.057 190 I HN 0.266 nan 8.210 nan 0.000 0.413 191 R N 0.611 121.143 120.500 0.053 0.000 2.081 191 R HA -0.185 4.153 4.340 -0.004 0.000 0.235 191 R C 2.469 178.796 176.300 0.046 0.000 1.131 191 R CA 1.929 58.057 56.100 0.046 0.000 0.960 191 R CB -0.475 29.843 30.300 0.031 0.000 0.856 191 R HN 0.208 nan 8.270 nan 0.000 0.436 192 S N -0.779 114.955 115.700 0.056 0.000 2.368 192 S HA -0.193 4.275 4.470 -0.004 0.000 0.225 192 S C 1.609 176.238 174.600 0.049 0.000 1.030 192 S CA 1.358 59.580 58.200 0.036 0.000 0.999 192 S CB -0.466 62.759 63.200 0.042 0.000 0.844 192 S HN 0.626 nan 8.310 nan 0.000 0.459 193 W N 1.513 122.778 121.300 -0.058 0.000 2.355 193 W HA -0.106 4.552 4.660 -0.004 0.000 0.309 193 W C 1.990 178.451 176.519 -0.096 0.000 1.206 193 W CA 1.506 58.816 57.345 -0.058 0.000 1.284 193 W CB -0.537 28.901 29.460 -0.037 0.000 1.145 193 W HN 0.085 nan 8.180 nan 0.000 0.502 194 V N 0.010 120.038 119.914 0.191 0.000 2.343 194 V HA -0.330 3.788 4.120 -0.004 0.000 0.247 194 V C 2.459 178.378 176.094 -0.292 0.000 1.051 194 V CA 2.152 64.394 62.300 -0.097 0.000 1.036 194 V CB -1.383 30.398 31.823 -0.070 0.000 0.654 194 V HN 0.317 nan 8.190 nan 0.000 0.451 195 S N -0.467 115.124 115.700 -0.182 0.000 2.359 195 S HA -0.249 4.219 4.470 -0.004 0.000 0.224 195 S C 2.342 176.803 174.600 -0.231 0.000 1.035 195 S CA 2.302 60.394 58.200 -0.181 0.000 1.018 195 S CB -0.388 62.747 63.200 -0.109 0.000 0.876 195 S HN 0.646 nan 8.310 nan 0.000 0.448 196 S N -0.034 115.507 115.700 -0.266 0.000 2.387 196 S HA 0.037 4.505 4.470 -0.004 0.000 0.226 196 S C 1.775 176.146 174.600 -0.383 0.000 1.026 196 S CA 0.821 58.855 58.200 -0.278 0.000 0.972 196 S CB -0.219 62.830 63.200 -0.252 0.000 0.814 196 S HN 0.373 nan 8.310 nan 0.000 0.477 197 K N 0.352 120.376 120.400 -0.626 0.000 2.334 197 K HA 0.317 4.635 4.320 -0.004 0.000 0.195 197 K C 1.584 177.873 176.600 -0.518 0.000 1.045 197 K CA 0.328 56.194 56.287 -0.701 0.000 1.004 197 K CB 0.025 31.700 32.500 -1.375 0.000 0.837 197 K HN 0.417 nan 8.250 nan 0.000 0.510 198 I N -1.156 119.111 120.570 -0.506 0.000 3.366 198 I HA 0.228 4.396 4.170 -0.004 0.000 0.267 198 I C 0.857 176.788 176.117 -0.311 0.000 1.149 198 I CA 0.493 61.543 61.300 -0.418 0.000 1.436 198 I CB -0.260 37.345 38.000 -0.659 0.000 1.379 198 I HN 0.043 nan 8.210 nan 0.000 0.460 199 G N 0.024 108.645 108.800 -0.298 0.000 2.368 199 G HA2 0.366 4.324 3.960 -0.004 0.000 0.301 199 G HA3 0.366 4.324 3.960 -0.004 0.000 0.301 199 G C 0.219 175.012 174.900 -0.177 0.000 1.640 199 G CA -0.115 44.864 45.100 -0.202 0.000 0.941 199 G HN 0.198 nan 8.290 nan 0.000 0.695 200 A N 0.677 123.421 122.820 -0.127 0.000 1.972 200 A HA 0.048 4.366 4.320 -0.004 0.000 0.219 200 A C 2.135 179.670 177.584 -0.081 0.000 1.169 200 A CA 2.601 54.580 52.037 -0.098 0.000 0.635 200 A CB -0.516 18.440 19.000 -0.073 0.000 0.810 200 A HN 1.015 nan 8.150 nan 0.000 0.446 201 D N 0.328 120.683 120.400 -0.076 0.000 2.092 201 D HA -0.148 4.490 4.640 -0.004 0.000 0.193 201 D C 1.735 178.002 176.300 -0.056 0.000 0.994 201 D CA 1.715 55.683 54.000 -0.053 0.000 0.828 201 D CB -1.239 39.536 40.800 -0.042 0.000 0.963 201 D HN 0.215 nan 8.370 nan 0.000 0.450 202 V N 1.340 121.196 119.914 -0.098 0.000 2.332 202 V HA -0.219 3.899 4.120 -0.004 0.000 0.248 202 V C 2.828 178.859 176.094 -0.105 0.000 1.055 202 V CA 2.025 64.257 62.300 -0.114 0.000 1.038 202 V CB -1.091 30.567 31.823 -0.275 0.000 0.651 202 V HN 0.423 nan 8.190 nan 0.000 0.450 203 A N 0.450 123.190 122.820 -0.133 0.000 1.933 203 A HA -0.105 4.213 4.320 -0.004 0.000 0.218 203 A C 2.369 179.933 177.584 -0.033 0.000 1.175 203 A CA 1.928 53.912 52.037 -0.087 0.000 0.628 203 A CB -1.073 17.872 19.000 -0.093 0.000 0.814 203 A HN 0.555 nan 8.150 nan 0.000 0.444 204 G N -1.082 107.701 108.800 -0.030 0.000 2.448 204 G HA2 -0.047 3.911 3.960 -0.004 0.000 0.218 204 G HA3 -0.047 3.911 3.960 -0.004 0.000 0.218 204 G C 1.270 176.178 174.900 0.013 0.000 1.135 204 G CA 0.782 45.877 45.100 -0.008 0.000 0.784 204 G HN 0.450 nan 8.290 nan 0.000 0.543 205 E N -0.541 119.670 120.200 0.020 0.000 2.400 205 E HA 0.121 4.469 4.350 -0.004 0.000 0.195 205 E C 0.683 177.326 176.600 0.071 0.000 1.012 205 E CA -0.455 55.971 56.400 0.045 0.000 0.875 205 E CB 0.082 29.811 29.700 0.049 0.000 0.859 205 E HN 0.347 nan 8.360 nan 0.000 0.498 206 L N 2.104 123.372 121.223 0.074 0.000 2.410 206 L HA 0.117 4.455 4.340 -0.004 0.000 0.273 206 L C -0.201 176.734 176.870 0.108 0.000 1.152 206 L CA -0.042 54.870 54.840 0.120 0.000 0.855 206 L CB 0.441 42.576 42.059 0.127 0.000 1.129 206 L HN -0.286 nan 8.230 nan 0.000 0.463 207 R N 5.571 126.146 120.500 0.124 0.000 2.265 207 R HA 0.502 4.840 4.340 -0.004 0.000 0.314 207 R C -0.816 175.554 176.300 0.117 0.000 1.053 207 R CA 0.123 56.294 56.100 0.118 0.000 0.931 207 R CB 0.431 30.809 30.300 0.131 0.000 1.024 207 R HN 0.619 nan 8.270 nan 0.000 0.457 208 I N 5.345 125.979 120.570 0.106 0.000 2.390 208 I HA 0.259 4.427 4.170 -0.004 0.000 0.283 208 I C -0.411 175.800 176.117 0.158 0.000 1.016 208 I CA -0.486 60.849 61.300 0.059 0.000 1.151 208 I CB 0.808 38.771 38.000 -0.061 0.000 1.293 208 I HN 0.286 nan 8.210 nan 0.000 0.458 209 L N 5.770 127.085 121.223 0.154 0.000 2.357 209 L HA 0.416 4.753 4.340 -0.004 0.000 0.273 209 L C -0.553 176.544 176.870 0.379 0.000 1.080 209 L CA -0.842 54.128 54.840 0.217 0.000 0.803 209 L CB 0.986 43.130 42.059 0.141 0.000 1.174 209 L HN 0.454 nan 8.230 nan 0.000 0.443 210 Y N 0.969 121.487 120.300 0.364 0.000 2.334 210 Y HA 0.686 5.234 4.550 -0.004 0.000 0.328 210 Y C 0.149 176.252 175.900 0.338 0.000 1.130 210 Y CA -0.464 57.898 58.100 0.436 0.000 1.163 210 Y CB 1.791 40.493 38.460 0.403 0.000 1.207 210 Y HN 0.549 nan 8.280 nan 0.000 0.471 211 G N 1.149 109.409 108.800 -0.901 0.000 2.690 211 G HA2 0.545 4.503 3.960 -0.004 0.000 0.293 211 G HA3 0.545 4.503 3.960 -0.004 0.000 0.293 211 G C -0.814 173.475 174.900 -1.018 0.000 1.399 211 G CA -0.658 44.014 45.100 -0.713 0.000 0.890 211 G HN 1.418 nan 8.290 nan 0.000 0.485 212 G N -0.587 107.924 108.800 -0.482 0.000 2.421 212 G HA2 0.410 4.368 3.960 -0.004 0.000 0.360 212 G HA3 0.410 4.368 3.960 -0.004 0.000 0.360 212 G C 0.357 175.233 174.900 -0.040 0.000 1.219 212 G CA 0.271 45.197 45.100 -0.291 0.000 1.257 212 G HN 1.904 nan 8.290 nan 0.000 0.609 213 S N -2.022 113.675 115.700 -0.005 0.000 3.635 213 S HA -0.222 4.245 4.470 -0.004 0.000 0.328 213 S C 1.037 175.677 174.600 0.067 0.000 1.135 213 S CA 0.726 58.952 58.200 0.043 0.000 0.942 213 S CB -1.509 61.720 63.200 0.048 0.000 0.930 213 S HN 1.806 nan 8.310 nan 0.000 0.512 214 V N 2.546 122.501 119.914 0.068 0.000 2.763 214 V HA 0.375 4.492 4.120 -0.004 0.000 0.306 214 V C 0.602 176.668 176.094 -0.047 0.000 1.059 214 V CA 0.442 62.732 62.300 -0.017 0.000 1.138 214 V CB 0.680 32.426 31.823 -0.127 0.000 0.940 214 V HN 0.801 nan 8.190 nan 0.000 0.489 215 N N 2.616 121.262 118.700 -0.091 0.000 2.972 215 N HA 0.446 5.184 4.740 -0.004 0.000 0.262 215 N C 0.720 176.177 175.510 -0.090 0.000 1.478 215 N CA -0.187 52.834 53.050 -0.048 0.000 0.841 215 N CB 1.079 39.563 38.487 -0.006 0.000 1.512 215 N HN 0.416 nan 8.380 nan 0.000 0.548 216 G N -0.633 108.141 108.800 -0.043 0.000 2.471 216 G HA2 -0.167 3.791 3.960 -0.004 0.000 0.219 216 G HA3 -0.167 3.791 3.960 -0.004 0.000 0.219 216 G C 0.838 175.708 174.900 -0.051 0.000 1.125 216 G CA 0.523 45.592 45.100 -0.053 0.000 0.775 216 G HN 0.541 nan 8.290 nan 0.000 0.548 217 K N 0.665 121.043 120.400 -0.037 0.000 2.211 217 K HA -0.025 4.292 4.320 -0.004 0.000 0.201 217 K C 1.942 178.520 176.600 -0.036 0.000 1.052 217 K CA 1.098 57.369 56.287 -0.027 0.000 0.973 217 K CB -0.001 32.492 32.500 -0.012 0.000 0.766 217 K HN 0.437 nan 8.250 nan 0.000 0.466 218 N N 0.542 119.209 118.700 -0.055 0.000 2.353 218 N HA 0.027 4.764 4.740 -0.004 0.000 0.185 218 N C 1.365 176.820 175.510 -0.091 0.000 1.098 218 N CA 0.598 53.614 53.050 -0.056 0.000 0.872 218 N CB 0.113 38.574 38.487 -0.043 0.000 0.970 218 N HN -0.014 nan 8.380 nan 0.000 0.467 219 A N 0.988 123.711 122.820 -0.162 0.000 1.930 219 A HA -0.027 4.291 4.320 -0.004 0.000 0.217 219 A C 2.303 179.910 177.584 0.037 0.000 1.175 219 A CA 1.207 53.075 52.037 -0.281 0.000 0.627 219 A CB -0.532 18.195 19.000 -0.454 0.000 0.815 219 A HN 0.258 nan 8.150 nan 0.000 0.443 220 R N -0.087 120.436 120.500 0.039 0.000 2.081 220 R HA -0.066 4.272 4.340 -0.004 0.000 0.235 220 R C 1.947 178.329 176.300 0.136 0.000 1.131 220 R CA 2.501 58.668 56.100 0.111 0.000 0.960 220 R CB -1.333 28.995 30.300 0.046 0.000 0.856 220 R HN 0.406 nan 8.270 nan 0.000 0.436 221 T N 0.842 115.440 114.554 0.073 0.000 2.951 221 T HA 0.027 4.375 4.350 -0.004 0.000 0.268 221 T C 1.645 176.378 174.700 0.056 0.000 1.073 221 T CA 1.050 63.179 62.100 0.048 0.000 1.134 221 T CB -0.069 68.808 68.868 0.014 0.000 0.884 221 T HN 0.116 nan 8.240 nan 0.000 0.479 222 L N -0.450 120.835 121.223 0.104 0.000 2.056 222 L HA -0.033 4.305 4.340 -0.004 0.000 0.207 222 L C 2.283 179.265 176.870 0.186 0.000 1.078 222 L CA 1.323 56.240 54.840 0.129 0.000 0.749 222 L CB -0.464 41.735 42.059 0.234 0.000 0.901 222 L HN 0.233 nan 8.230 nan 0.000 0.433 223 Y N 0.731 121.185 120.300 0.257 0.000 2.352 223 Y HA -0.223 4.326 4.550 -0.002 0.000 0.292 223 Y C 2.517 178.426 175.900 0.015 0.000 1.136 223 Y CA 1.266 59.432 58.100 0.110 0.000 1.227 223 Y CB -0.155 38.404 38.460 0.165 0.000 0.991 223 Y HN 0.211 nan 8.280 nan 0.000 0.545 224 Q N -0.022 119.793 119.800 0.026 0.000 2.439 224 Q HA -0.141 4.197 4.340 -0.004 0.000 0.211 224 Q C 0.258 176.174 176.000 -0.140 0.000 0.978 224 Q CA 0.379 56.148 55.803 -0.056 0.000 0.897 224 Q CB -0.005 28.738 28.738 0.008 0.000 0.956 224 Q HN 0.392 nan 8.270 nan 0.000 0.483 225 Q N 0.162 119.861 119.800 -0.168 0.000 2.352 225 Q HA 0.046 4.384 4.340 -0.004 0.000 0.260 225 Q C 0.759 176.632 176.000 -0.212 0.000 0.976 225 Q CA 0.436 56.139 55.803 -0.167 0.000 0.881 225 Q CB 0.570 29.204 28.738 -0.173 0.000 1.235 225 Q HN 0.228 nan 8.270 nan 0.000 0.419 226 R N 1.028 121.443 120.500 -0.142 0.000 2.120 226 R HA -0.092 4.246 4.340 -0.004 0.000 0.234 226 R C 0.405 176.637 176.300 -0.114 0.000 1.123 226 R CA 1.132 57.158 56.100 -0.123 0.000 0.975 226 R CB 0.337 30.593 30.300 -0.072 0.000 0.866 226 R HN 0.569 nan 8.270 nan 0.000 0.446 227 D N -0.045 120.301 120.400 -0.090 0.000 2.402 227 D HA 0.077 4.715 4.640 -0.004 0.000 0.216 227 D C -0.567 175.768 176.300 0.058 0.000 1.128 227 D CA 0.184 54.183 54.000 -0.002 0.000 0.833 227 D CB 0.914 41.753 40.800 0.066 0.000 0.971 227 D HN -0.072 nan 8.370 nan 0.000 0.503 228 V N 1.573 121.402 119.914 -0.143 0.000 2.383 228 V HA 0.165 4.282 4.120 -0.004 0.000 0.275 228 V C 0.542 176.506 176.094 -0.217 0.000 1.036 228 V CA -0.339 61.855 62.300 -0.177 0.000 0.889 228 V CB 1.294 32.902 31.823 -0.357 0.000 0.985 228 V HN 0.020 nan 8.190 nan 0.000 0.459 229 N N 3.469 122.159 118.700 -0.016 0.000 2.275 229 N HA 0.527 5.265 4.740 -0.004 0.000 0.236 229 N C 0.448 176.020 175.510 0.105 0.000 1.154 229 N CA 0.332 53.419 53.050 0.062 0.000 0.866 229 N CB 1.083 39.624 38.487 0.090 0.000 1.093 229 N HN 0.952 nan 8.380 nan 0.000 0.515 230 G N 0.242 108.958 108.800 -0.140 0.000 2.298 230 G HA2 0.032 3.990 3.960 -0.004 0.000 0.309 230 G HA3 0.032 3.990 3.960 -0.004 0.000 0.309 230 G C -1.866 172.603 174.900 -0.719 0.000 1.279 230 G CA -1.025 43.779 45.100 -0.493 0.000 1.042 230 G HN 0.036 nan 8.290 nan 0.000 0.480 231 F N -0.964 119.088 119.950 0.170 0.000 2.613 231 F HA 0.750 5.274 4.527 -0.005 0.000 0.310 231 F C -0.305 175.566 175.800 0.118 0.000 1.085 231 F CA -0.856 57.241 58.000 0.161 0.000 0.945 231 F CB 2.156 41.244 39.000 0.146 0.000 1.298 231 F HN 0.519 nan 8.300 nan 0.000 0.455 232 L N 3.199 124.594 121.223 0.286 0.000 2.298 232 L HA 0.821 5.158 4.340 -0.004 0.000 0.284 232 L C -1.276 175.699 176.870 0.175 0.000 1.013 232 L CA -0.591 54.360 54.840 0.185 0.000 0.824 232 L CB 1.273 43.405 42.059 0.123 0.000 1.221 232 L HN 0.384 nan 8.230 nan 0.000 0.418 233 V N 5.872 125.902 119.914 0.193 0.000 2.407 233 V HA 0.625 4.742 4.120 -0.004 0.000 0.291 233 V C 0.668 176.843 176.094 0.134 0.000 1.018 233 V CA 0.002 62.415 62.300 0.189 0.000 0.842 233 V CB 0.859 32.884 31.823 0.336 0.000 0.996 233 V HN 0.865 nan 8.190 nan 0.000 0.426 234 G N 3.292 112.158 108.800 0.110 0.000 2.558 234 G HA2 0.227 4.185 3.960 -0.004 0.000 0.218 234 G HA3 0.227 4.185 3.960 -0.004 0.000 0.218 234 G C 1.431 176.391 174.900 0.100 0.000 1.567 234 G CA 0.757 45.917 45.100 0.100 0.000 0.950 234 G HN 0.883 nan 8.290 nan 0.000 0.517 235 G N 0.933 109.778 108.800 0.075 0.000 2.440 235 G HA2 0.026 3.984 3.960 -0.004 0.000 0.218 235 G HA3 0.026 3.984 3.960 -0.004 0.000 0.218 235 G C 1.945 176.886 174.900 0.069 0.000 1.154 235 G CA 1.775 46.908 45.100 0.055 0.000 0.767 235 G HN 0.788 nan 8.290 nan 0.000 0.552 236 A N 0.828 123.709 122.820 0.102 0.000 2.168 236 A HA 0.156 4.474 4.320 -0.004 0.000 0.215 236 A C 2.525 180.245 177.584 0.226 0.000 1.152 236 A CA 1.898 54.017 52.037 0.136 0.000 0.716 236 A CB -0.393 18.680 19.000 0.123 0.000 0.794 236 A HN 0.718 nan 8.150 nan 0.000 0.465 237 S N -0.663 115.165 115.700 0.213 0.000 2.562 237 S HA 0.142 4.610 4.470 -0.004 0.000 0.221 237 S C 1.231 175.961 174.600 0.217 0.000 0.975 237 S CA 0.400 58.698 58.200 0.163 0.000 0.918 237 S CB -0.433 62.718 63.200 -0.082 0.000 0.772 237 S HN 0.442 nan 8.310 nan 0.000 0.531 238 L N 0.159 121.418 121.223 0.060 0.000 2.611 238 L HA 0.374 4.712 4.340 -0.004 0.000 0.229 238 L C 0.444 177.261 176.870 -0.088 0.000 1.137 238 L CA 0.131 54.873 54.840 -0.164 0.000 0.901 238 L CB -0.100 41.829 42.059 -0.217 0.000 1.098 238 L HN 0.166 nan 8.230 nan 0.000 0.456 239 K N -0.693 119.740 120.400 0.056 0.000 2.400 239 K HA 0.367 4.685 4.320 -0.004 0.000 0.246 239 K C -1.903 174.794 176.600 0.162 0.000 0.995 239 K CA -1.833 54.493 56.287 0.065 0.000 0.840 239 K CB 1.694 34.233 32.500 0.065 0.000 1.293 239 K HN -0.421 nan 8.250 nan 0.000 0.445 240 P HA -0.225 nan 4.420 nan 0.000 0.221 240 P C 0.602 178.024 177.300 0.204 0.000 1.145 240 P CA 1.180 64.380 63.100 0.167 0.000 0.795 240 P CB 0.083 31.835 31.700 0.088 0.000 0.775 241 E N -1.257 119.039 120.200 0.161 0.000 2.401 241 E HA -0.201 4.147 4.350 -0.004 0.000 0.199 241 E C 1.597 178.295 176.600 0.162 0.000 1.023 241 E CA 0.336 56.811 56.400 0.125 0.000 0.859 241 E CB -1.175 28.572 29.700 0.079 0.000 0.780 241 E HN 0.162 nan 8.360 nan 0.000 0.523 242 F N 1.890 121.921 119.950 0.136 0.000 2.202 242 F HA -0.186 4.337 4.527 -0.007 0.000 0.301 242 F C 1.912 177.751 175.800 0.066 0.000 1.082 242 F CA 1.111 59.183 58.000 0.121 0.000 1.313 242 F CB -0.000 39.142 39.000 0.238 0.000 1.024 242 F HN -0.117 nan 8.300 nan 0.000 0.495 243 V N -0.228 119.762 119.914 0.127 0.000 2.427 243 V HA -0.270 3.848 4.120 -0.004 0.000 0.248 243 V C 2.078 178.120 176.094 -0.086 0.000 1.051 243 V CA 2.087 64.391 62.300 0.007 0.000 1.048 243 V CB -0.640 31.268 31.823 0.142 0.000 0.666 243 V HN 0.226 nan 8.190 nan 0.000 0.456 244 D N -0.045 120.325 120.400 -0.051 0.000 2.178 244 D HA -0.062 4.576 4.640 -0.004 0.000 0.202 244 D C 2.033 178.252 176.300 -0.136 0.000 0.974 244 D CA 1.012 54.971 54.000 -0.067 0.000 0.841 244 D CB -0.068 40.712 40.800 -0.034 0.000 0.953 244 D HN 0.408 nan 8.370 nan 0.000 0.478 245 I N 0.374 120.810 120.570 -0.223 0.000 2.226 245 I HA -0.232 3.935 4.170 -0.004 0.000 0.245 245 I C 2.284 178.225 176.117 -0.293 0.000 1.100 245 I CA 0.654 61.779 61.300 -0.291 0.000 1.374 245 I CB -0.154 37.618 38.000 -0.380 0.000 1.057 245 I HN -0.025 nan 8.210 nan 0.000 0.413 246 I N 0.896 121.196 120.570 -0.450 0.000 2.163 246 I HA -0.333 3.834 4.170 -0.004 0.000 0.243 246 I C 2.638 178.683 176.117 -0.120 0.000 1.085 246 I CA 1.552 62.651 61.300 -0.336 0.000 1.347 246 I CB -0.443 37.320 38.000 -0.395 0.000 1.044 246 I HN 0.198 nan 8.210 nan 0.000 0.408 247 K N 1.496 121.838 120.400 -0.096 0.000 2.147 247 K HA -0.151 4.167 4.320 -0.004 0.000 0.205 247 K C 2.076 178.600 176.600 -0.128 0.000 1.049 247 K CA 1.290 57.548 56.287 -0.048 0.000 0.936 247 K CB -0.092 32.383 32.500 -0.042 0.000 0.722 247 K HN 0.312 nan 8.250 nan 0.000 0.446 248 A N 0.698 123.449 122.820 -0.116 0.000 2.178 248 A HA -0.094 4.224 4.320 -0.004 0.000 0.218 248 A C 1.776 179.211 177.584 -0.249 0.000 1.157 248 A CA 1.725 53.709 52.037 -0.088 0.000 0.689 248 A CB -0.693 18.309 19.000 0.004 0.000 0.787 248 A HN 0.568 nan 8.150 nan 0.000 0.465 249 T N -1.367 112.919 114.554 -0.448 0.000 3.188 249 T HA 0.202 4.550 4.350 -0.004 0.000 0.250 249 T C 0.732 174.944 174.700 -0.814 0.000 1.077 249 T CA 0.060 61.515 62.100 -1.075 0.000 0.967 249 T CB -0.467 68.009 68.868 -0.653 0.000 1.006 249 T HN 0.746 nan 8.240 nan 0.000 0.552 250 Q N 0.000 119.346 119.800 -0.757 0.000 2.315 250 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 250 Q CA 0.000 55.254 55.803 -0.916 0.000 1.022 250 Q CB 0.000 28.271 28.738 -0.779 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481