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 3pc2_1_A DATA FIRST_RESID 14 DATA SEQUENCE RPADFIDPGK PSKCKWHLGT AEKSPHIHRG IAHRQQITPN ILEVIGCTPL DATA SEQUENCE VKLNNIPASD GIECEMYAKC EFLNPGGSVK DRIGYRMVQD AEEQGLLKPG DATA SEQUENCE YTIIEPTSGN TGIGLAMACA VKGYKCIIVM PEKMSNEKVS ALRTLGAKII DATA SEQUENCE RTPTEAAYDS PEGLIYVAQQ LQRETPNSIV LDQYRNAGNP LAHYDGTAAE DATA SEQUENCE ILWQLDNKVD MIVVSAGTAG TISGIGRKIK EQVPSCQIVG VDPYGSILAR DATA SEQUENCE PAELNKTDVQ FYEVEGIGYD FPPTVFDDTV VDVWTKIGDS DCFPMSRRLN DATA SEQUENCE AEEGLLCGGS SGGAMHAALE HARKLKKGQR CVVILPDGIR NYMTKFVSDN DATA SEQUENCE WMEARNFKEP VNEHGHWWWS LAIAELELPA PPVILKSDAT VGEAIALMKK DATA SEQUENCE HRVDQLPVVD QDDGSVLGVV GQETLITQIV SMNRQQSDPA IKALNKRVIR DATA SEQUENCE LNESEILGKL ARVLEVDPSV LILGKNPAGK VELKALATKL DVTTFIAAGK 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 14 R HA 0.000 nan 4.340 nan 0.000 0.208 14 R C 0.000 176.111 176.300 -0.315 0.000 0.893 14 R CA 0.000 55.877 56.100 -0.372 0.000 0.921 14 R CB 0.000 30.074 30.300 -0.376 0.000 0.687 15 P HA 0.243 nan 4.420 nan 0.000 0.275 15 P C 0.041 177.286 177.300 -0.093 0.000 1.228 15 P CA -0.329 62.586 63.100 -0.309 0.000 0.786 15 P CB 1.292 32.563 31.700 -0.715 0.000 0.927 16 A N 1.926 124.734 122.820 -0.019 0.000 2.066 16 A HA -0.120 4.202 4.320 0.003 0.000 0.218 16 A C 1.197 178.834 177.584 0.088 0.000 1.157 16 A CA 1.501 53.555 52.037 0.029 0.000 0.670 16 A CB -0.720 18.293 19.000 0.022 0.000 0.804 16 A HN 0.667 nan 8.150 nan 0.000 0.453 17 D N -2.011 118.475 120.400 0.144 0.000 2.363 17 D HA 0.086 4.728 4.640 0.003 0.000 0.214 17 D C 0.268 176.726 176.300 0.263 0.000 1.093 17 D CA -0.718 53.388 54.000 0.177 0.000 0.837 17 D CB -0.818 40.082 40.800 0.166 0.000 0.948 17 D HN 0.231 nan 8.370 nan 0.000 0.507 18 F N 1.846 121.873 119.950 0.129 0.000 2.623 18 F HA 0.116 4.645 4.527 0.003 0.000 0.383 18 F C 0.165 176.021 175.800 0.093 0.000 1.077 18 F CA -0.211 57.878 58.000 0.148 0.000 1.268 18 F CB 0.330 39.315 39.000 -0.024 0.000 1.053 18 F HN -0.130 nan 8.300 nan 0.000 0.571 19 I N 6.247 126.514 120.570 -0.506 0.000 2.306 19 I HA 0.089 4.261 4.170 0.003 0.000 0.288 19 I C -0.274 175.396 176.117 -0.744 0.000 1.036 19 I CA -0.672 60.369 61.300 -0.432 0.000 1.221 19 I CB 0.516 38.370 38.000 -0.242 0.000 1.385 19 I HN 0.473 nan 8.210 nan 0.000 0.472 20 D N 9.886 130.034 120.400 -0.420 0.000 2.401 20 D HA 0.072 4.714 4.640 0.003 0.000 0.254 20 D C -1.390 174.784 176.300 -0.210 0.000 1.192 20 D CA -2.013 51.859 54.000 -0.212 0.000 0.885 20 D CB 1.337 42.194 40.800 0.096 0.000 1.147 20 D HN 0.273 nan 8.370 nan 0.000 0.478 21 P HA 0.043 nan 4.420 nan 0.000 0.237 21 P C 0.829 178.079 177.300 -0.084 0.000 1.178 21 P CA 0.377 63.313 63.100 -0.273 0.000 0.766 21 P CB 0.373 31.655 31.700 -0.696 0.000 0.876 22 G N -0.517 108.232 108.800 -0.085 0.000 3.277 22 G HA2 0.013 3.975 3.960 0.003 0.000 0.243 22 G HA3 0.013 3.975 3.960 0.003 0.000 0.243 22 G C 0.463 175.437 174.900 0.123 0.000 1.107 22 G CA -0.233 44.955 45.100 0.147 0.000 0.771 22 G HN 0.195 nan 8.290 nan 0.000 0.544 23 K N 1.477 121.922 120.400 0.075 0.000 2.485 23 K HA 0.153 4.475 4.320 0.003 0.000 0.277 23 K C -2.305 174.343 176.600 0.079 0.000 0.990 23 K CA -1.088 55.242 56.287 0.071 0.000 0.994 23 K CB 0.568 33.095 32.500 0.045 0.000 0.906 23 K HN -0.041 nan 8.250 nan 0.000 0.488 24 P HA -0.031 nan 4.420 nan 0.000 0.269 24 P C -0.879 176.457 177.300 0.061 0.000 1.209 24 P CA -0.201 62.937 63.100 0.064 0.000 0.776 24 P CB 1.113 32.842 31.700 0.050 0.000 0.876 25 S N 1.400 117.139 115.700 0.064 0.000 2.564 25 S HA 0.083 4.555 4.470 0.003 0.000 0.278 25 S C 0.769 175.409 174.600 0.066 0.000 1.333 25 S CA -0.187 58.054 58.200 0.068 0.000 1.048 25 S CB -0.042 63.203 63.200 0.075 0.000 0.900 25 S HN 0.260 nan 8.310 nan 0.000 0.505 26 K N 2.143 122.583 120.400 0.066 0.000 2.387 26 K HA 0.145 4.467 4.320 0.003 0.000 0.198 26 K C 0.498 177.149 176.600 0.084 0.000 1.022 26 K CA -0.243 56.082 56.287 0.064 0.000 1.128 26 K CB -0.146 32.384 32.500 0.049 0.000 0.853 26 K HN 0.650 nan 8.250 nan 0.000 0.523 27 C N 2.727 122.091 119.300 0.108 0.000 2.538 27 C HA -0.014 4.448 4.460 0.003 0.000 0.408 27 C C 1.311 176.402 174.990 0.170 0.000 1.421 27 C CA 0.152 59.261 59.018 0.153 0.000 1.642 27 C CB -0.065 27.778 27.740 0.172 0.000 2.553 27 C HN 0.390 nan 8.230 nan 0.000 0.604 28 K N 4.299 124.803 120.400 0.172 0.000 2.404 28 K HA 0.017 4.339 4.320 0.003 0.000 0.194 28 K C 0.212 176.967 176.600 0.258 0.000 1.023 28 K CA -0.074 56.321 56.287 0.181 0.000 1.094 28 K CB -0.072 32.500 32.500 0.121 0.000 0.841 28 K HN 0.881 nan 8.250 nan 0.000 0.523 29 W N 3.411 124.763 121.300 0.087 0.000 2.293 29 W HA -0.130 4.532 4.660 0.003 0.000 0.342 29 W C 0.266 176.858 176.519 0.122 0.000 1.274 29 W CA 1.016 58.388 57.345 0.045 0.000 1.290 29 W CB 0.284 29.754 29.460 0.017 0.000 1.176 29 W HN 0.312 nan 8.180 nan 0.000 0.570 30 H N 2.911 121.510 119.070 -0.786 0.000 3.046 30 H HA 0.375 4.933 4.556 0.003 0.000 0.361 30 H C -1.331 173.135 175.328 -1.437 0.000 1.235 30 H CA -1.488 53.994 56.048 -0.943 0.000 1.146 30 H CB 0.564 30.120 29.762 -0.344 0.000 1.859 30 H HN 0.483 nan 8.280 nan 0.000 0.548 31 L N 1.986 122.554 121.223 -1.091 0.000 2.534 31 L HA 0.203 4.545 4.340 0.003 0.000 0.271 31 L C 0.961 177.580 176.870 -0.419 0.000 1.178 31 L CA 1.673 56.089 54.840 -0.707 0.000 0.907 31 L CB 0.014 41.957 42.059 -0.194 0.000 1.164 31 L HN 1.253 nan 8.230 nan 0.000 0.482 32 G N 2.091 110.666 108.800 -0.376 0.000 2.159 32 G HA2 -0.282 3.679 3.960 0.003 0.000 0.256 32 G HA3 -0.282 3.679 3.960 0.003 0.000 0.256 32 G C 0.471 175.179 174.900 -0.320 0.000 0.977 32 G CA 0.415 45.370 45.100 -0.241 0.000 0.652 32 G HN 0.662 nan 8.290 nan 0.000 0.531 33 T N -0.004 114.174 114.554 -0.626 0.000 2.946 33 T HA 0.477 4.829 4.350 0.003 0.000 0.311 33 T C 1.700 176.232 174.700 -0.281 0.000 1.063 33 T CA 0.996 62.709 62.100 -0.645 0.000 1.139 33 T CB 0.760 69.044 68.868 -0.974 0.000 0.994 33 T HN 1.334 nan 8.240 nan 0.000 0.547 34 A N 3.963 126.685 122.820 -0.163 0.000 2.218 34 A HA 0.220 4.542 4.320 0.003 0.000 0.209 34 A C 0.876 178.422 177.584 -0.063 0.000 1.168 34 A CA 0.179 52.166 52.037 -0.083 0.000 0.804 34 A CB -0.149 18.824 19.000 -0.044 0.000 0.834 34 A HN 0.889 nan 8.150 nan 0.000 0.482 35 E N 0.635 120.788 120.200 -0.079 0.000 2.366 35 E HA 0.173 4.525 4.350 0.003 0.000 0.266 35 E C -0.270 176.317 176.600 -0.021 0.000 1.051 35 E CA -0.380 55.998 56.400 -0.037 0.000 0.884 35 E CB 0.802 30.489 29.700 -0.023 0.000 1.006 35 E HN 0.283 nan 8.360 nan 0.000 0.417 36 K N 1.698 122.096 120.400 -0.004 0.000 2.322 36 K HA 0.044 4.366 4.320 0.003 0.000 0.283 36 K C -0.107 176.509 176.600 0.027 0.000 1.042 36 K CA -0.134 56.160 56.287 0.013 0.000 0.958 36 K CB 0.911 33.417 32.500 0.010 0.000 0.984 36 K HN 0.368 nan 8.250 nan 0.000 0.473 37 S N 4.495 120.237 115.700 0.071 0.000 2.549 37 S HA 0.105 4.576 4.470 0.003 0.000 0.286 37 S C -1.328 173.288 174.600 0.026 0.000 1.314 37 S CA -1.245 57.024 58.200 0.115 0.000 1.062 37 S CB 0.618 64.023 63.200 0.341 0.000 0.865 37 S HN 0.620 nan 8.310 nan 0.000 0.498 38 P HA 0.117 nan 4.420 nan 0.000 0.255 38 P C -0.232 176.938 177.300 -0.216 0.000 1.248 38 P CA 0.230 63.212 63.100 -0.197 0.000 0.807 38 P CB 0.028 31.560 31.700 -0.280 0.000 1.150 39 H N 0.359 119.424 119.070 -0.008 0.000 2.505 39 H HA 0.270 4.828 4.556 0.003 0.000 0.355 39 H C 0.846 176.053 175.328 -0.201 0.000 1.179 39 H CA -0.716 55.232 56.048 -0.167 0.000 1.343 39 H CB 0.940 30.488 29.762 -0.357 0.000 1.501 39 H HN -0.041 nan 8.280 nan 0.000 0.569 40 I N 2.917 123.443 120.570 -0.074 0.000 2.618 40 I HA -0.073 4.099 4.170 0.003 0.000 0.284 40 I C 0.660 176.616 176.117 -0.268 0.000 1.146 40 I CA 0.788 62.029 61.300 -0.098 0.000 1.425 40 I CB 0.070 38.018 38.000 -0.085 0.000 1.383 40 I HN 0.279 nan 8.210 nan 0.000 0.562 41 H N 6.960 126.059 119.070 0.048 0.000 2.489 41 H HA 0.559 5.117 4.556 0.003 0.000 0.343 41 H C -0.543 174.797 175.328 0.020 0.000 1.086 41 H CA -0.736 55.344 56.048 0.053 0.000 1.198 41 H CB 1.576 31.395 29.762 0.095 0.000 1.490 41 H HN 0.505 nan 8.280 nan 0.000 0.504 42 R N 0.852 121.418 120.500 0.110 0.000 2.832 42 R HA 0.488 4.829 4.340 0.003 0.000 0.271 42 R C 0.475 176.799 176.300 0.040 0.000 0.996 42 R CA -0.979 55.144 56.100 0.039 0.000 0.977 42 R CB 1.874 32.156 30.300 -0.031 0.000 1.168 42 R HN 0.628 nan 8.270 nan 0.000 0.482 43 G N 0.794 109.605 108.800 0.018 0.000 2.547 43 G HA2 0.322 4.284 3.960 0.003 0.000 0.291 43 G HA3 0.322 4.284 3.960 0.003 0.000 0.291 43 G C -0.175 174.689 174.900 -0.061 0.000 1.211 43 G CA -0.789 44.310 45.100 -0.002 0.000 0.950 43 G HN 0.519 nan 8.290 nan 0.000 0.504 44 I N 0.307 120.788 120.570 -0.149 0.000 2.813 44 I HA 0.268 4.440 4.170 0.003 0.000 0.287 44 I C 1.146 177.071 176.117 -0.319 0.000 1.196 44 I CA -0.287 60.843 61.300 -0.284 0.000 1.421 44 I CB 0.972 38.703 38.000 -0.449 0.000 1.365 44 I HN 0.442 nan 8.210 nan 0.000 0.591 45 A N 7.504 130.184 122.820 -0.235 0.000 2.990 45 A HA 0.158 4.480 4.320 0.003 0.000 0.282 45 A C 0.133 177.607 177.584 -0.183 0.000 1.688 45 A CA -0.365 51.593 52.037 -0.131 0.000 1.391 45 A CB -0.880 18.090 19.000 -0.049 0.000 1.112 45 A HN 0.739 nan 8.150 nan 0.000 0.588 46 H N 2.044 121.045 119.070 -0.114 0.000 3.038 46 H HA 0.011 4.569 4.556 0.003 0.000 0.338 46 H C 0.436 175.708 175.328 -0.094 0.000 1.041 46 H CA 0.566 56.531 56.048 -0.139 0.000 1.394 46 H CB 0.614 30.297 29.762 -0.132 0.000 1.357 46 H HN 0.501 nan 8.280 nan 0.000 0.600 47 R N 2.804 123.317 120.500 0.022 0.000 2.643 47 R HA 0.113 4.455 4.340 0.003 0.000 0.270 47 R C 0.400 176.708 176.300 0.013 0.000 1.061 47 R CA -0.003 56.101 56.100 0.006 0.000 1.107 47 R CB 0.467 30.764 30.300 -0.005 0.000 0.999 47 R HN 0.684 nan 8.270 nan 0.000 0.460 48 Q N 0.847 120.648 119.800 0.002 0.000 2.433 48 Q HA 0.230 4.572 4.340 0.003 0.000 0.279 48 Q C 0.691 176.687 176.000 -0.007 0.000 1.105 48 Q CA -0.728 55.073 55.803 -0.004 0.000 0.815 48 Q CB 2.386 31.122 28.738 -0.003 0.000 1.403 48 Q HN 0.426 nan 8.270 nan 0.000 0.435 49 Q N 0.337 120.132 119.800 -0.009 0.000 1.993 49 Q HA -0.020 4.322 4.340 0.003 0.000 0.202 49 Q C 0.065 176.059 176.000 -0.009 0.000 0.984 49 Q CA 1.167 56.965 55.803 -0.008 0.000 0.837 49 Q CB 0.195 28.927 28.738 -0.009 0.000 0.902 49 Q HN 0.494 nan 8.270 nan 0.000 0.423 50 I N 1.078 121.642 120.570 -0.010 0.000 2.362 50 I HA 0.180 4.352 4.170 0.003 0.000 0.289 50 I C -0.708 175.401 176.117 -0.013 0.000 0.994 50 I CA -0.432 60.861 61.300 -0.012 0.000 1.158 50 I CB 2.041 40.035 38.000 -0.011 0.000 1.315 50 I HN -0.070 nan 8.210 nan 0.000 0.451 51 T N 7.175 121.719 114.554 -0.017 0.000 2.749 51 T HA 0.238 4.590 4.350 0.003 0.000 0.287 51 T C -1.609 173.077 174.700 -0.024 0.000 0.970 51 T CA -1.087 61.001 62.100 -0.020 0.000 0.980 51 T CB 1.568 70.420 68.868 -0.027 0.000 0.924 51 T HN 0.393 nan 8.240 nan 0.000 0.456 52 P HA -0.020 nan 4.420 nan 0.000 0.218 52 P C 0.131 177.411 177.300 -0.032 0.000 1.149 52 P CA 0.936 64.024 63.100 -0.021 0.000 0.817 52 P CB 0.205 31.899 31.700 -0.011 0.000 0.785 53 N N -3.817 114.854 118.700 -0.049 0.000 3.020 53 N HA 0.116 4.858 4.740 0.003 0.000 0.248 53 N C 0.066 175.518 175.510 -0.095 0.000 1.480 53 N CA -0.747 52.264 53.050 -0.066 0.000 0.874 53 N CB -0.197 38.248 38.487 -0.069 0.000 1.433 53 N HN -0.329 nan 8.380 nan 0.000 0.530 54 I N 0.366 120.874 120.570 -0.102 0.000 2.454 54 I HA 0.066 4.238 4.170 0.003 0.000 0.254 54 I C 1.293 177.299 176.117 -0.185 0.000 1.156 54 I CA 1.036 62.268 61.300 -0.113 0.000 1.433 54 I CB -0.473 37.476 38.000 -0.086 0.000 1.082 54 I HN 0.635 nan 8.210 nan 0.000 0.432 55 L N -0.271 120.778 121.223 -0.289 0.000 2.201 55 L HA -0.133 4.209 4.340 0.003 0.000 0.212 55 L C 2.035 178.564 176.870 -0.567 0.000 1.105 55 L CA 1.020 55.513 54.840 -0.578 0.000 0.775 55 L CB -0.779 40.718 42.059 -0.937 0.000 0.913 55 L HN 0.255 nan 8.230 nan 0.000 0.440 56 E N -0.178 119.844 120.200 -0.297 0.000 2.482 56 E HA -0.078 4.274 4.350 0.003 0.000 0.196 56 E C 2.070 178.621 176.600 -0.082 0.000 1.047 56 E CA 0.410 56.739 56.400 -0.120 0.000 0.869 56 E CB 0.221 29.898 29.700 -0.040 0.000 0.836 56 E HN 0.342 nan 8.360 nan 0.000 0.520 57 V N 1.422 121.271 119.914 -0.108 0.000 2.871 57 V HA -0.071 4.051 4.120 0.003 0.000 0.256 57 V C 1.266 177.319 176.094 -0.068 0.000 1.082 57 V CA 0.514 62.769 62.300 -0.074 0.000 1.105 57 V CB -0.255 31.526 31.823 -0.070 0.000 0.713 57 V HN 0.197 nan 8.190 nan 0.000 0.473 58 I N 1.002 121.517 120.570 -0.091 0.000 2.775 58 I HA 0.360 4.532 4.170 0.003 0.000 0.290 58 I C 1.113 177.220 176.117 -0.017 0.000 1.203 58 I CA 1.436 62.706 61.300 -0.050 0.000 1.433 58 I CB -0.482 37.491 38.000 -0.046 0.000 1.354 58 I HN 0.397 nan 8.210 nan 0.000 0.579 59 G N 3.716 112.506 108.800 -0.017 0.000 2.685 59 G HA2 -0.232 3.729 3.960 0.003 0.000 0.387 59 G HA3 -0.232 3.729 3.960 0.003 0.000 0.387 59 G C 0.075 174.951 174.900 -0.039 0.000 1.324 59 G CA -0.643 44.444 45.100 -0.021 0.000 0.878 59 G HN 1.163 nan 8.290 nan 0.000 0.527 60 C N 0.198 119.469 119.300 -0.049 0.000 4.028 60 C HA -0.023 4.439 4.460 0.003 0.000 0.300 60 C C 1.417 176.395 174.990 -0.021 0.000 1.399 60 C CA 1.968 60.958 59.018 -0.047 0.000 2.051 60 C CB -2.672 25.020 27.740 -0.079 0.000 1.318 60 C HN 2.458 nan 8.230 nan 0.000 0.696 61 T N 0.607 115.148 114.554 -0.021 0.000 2.913 61 T HA 0.529 4.881 4.350 0.003 0.000 0.297 61 T C -1.998 172.686 174.700 -0.027 0.000 1.029 61 T CA -1.204 60.869 62.100 -0.045 0.000 1.104 61 T CB 1.185 70.015 68.868 -0.063 0.000 0.964 61 T HN 0.392 nan 8.240 nan 0.000 0.532 62 P HA 0.243 nan 4.420 nan 0.000 0.269 62 P C -0.882 176.412 177.300 -0.011 0.000 1.209 62 P CA -0.557 62.529 63.100 -0.022 0.000 0.776 62 P CB 0.305 31.979 31.700 -0.042 0.000 0.876 63 L N 4.808 126.033 121.223 0.004 0.000 2.295 63 L HA 0.361 4.703 4.340 0.003 0.000 0.281 63 L C -1.121 175.781 176.870 0.053 0.000 1.018 63 L CA -0.350 54.494 54.840 0.008 0.000 0.841 63 L CB 0.917 42.934 42.059 -0.070 0.000 1.218 63 L HN 0.019 nan 8.230 nan 0.000 0.424 64 V N 4.921 124.907 119.914 0.120 0.000 2.417 64 V HA 0.392 4.513 4.120 0.003 0.000 0.291 64 V C 0.263 176.485 176.094 0.214 0.000 1.024 64 V CA -0.971 61.414 62.300 0.141 0.000 0.861 64 V CB 1.539 33.426 31.823 0.106 0.000 0.985 64 V HN 0.668 nan 8.190 nan 0.000 0.436 65 K N 4.017 124.549 120.400 0.221 0.000 2.382 65 K HA 0.333 4.655 4.320 0.003 0.000 0.275 65 K C -0.810 175.790 176.600 0.001 0.000 1.009 65 K CA -0.281 56.066 56.287 0.100 0.000 0.970 65 K CB 0.416 32.959 32.500 0.072 0.000 0.934 65 K HN 0.571 nan 8.250 nan 0.000 0.479 66 L N 5.139 126.308 121.223 -0.089 0.000 2.260 66 L HA 0.192 4.534 4.340 0.003 0.000 0.289 66 L C 0.461 177.287 176.870 -0.073 0.000 1.057 66 L CA -0.154 54.651 54.840 -0.058 0.000 0.811 66 L CB 1.128 43.147 42.059 -0.067 0.000 1.184 66 L HN 0.805 nan 8.230 nan 0.000 0.429 67 N N 0.679 119.357 118.700 -0.038 0.000 2.407 67 N HA 0.055 4.797 4.740 0.003 0.000 0.182 67 N C 0.926 176.417 175.510 -0.031 0.000 1.079 67 N CA 0.077 53.105 53.050 -0.036 0.000 0.882 67 N CB 0.422 38.900 38.487 -0.016 0.000 1.106 67 N HN 0.508 nan 8.380 nan 0.000 0.461 68 N N 0.368 119.053 118.700 -0.024 0.000 2.606 68 N HA 0.216 4.958 4.740 0.003 0.000 0.208 68 N C 1.504 176.999 175.510 -0.025 0.000 1.046 68 N CA 0.308 53.346 53.050 -0.019 0.000 0.891 68 N CB 0.460 38.942 38.487 -0.008 0.000 1.344 68 N HN 0.075 nan 8.380 nan 0.000 0.437 69 I N 1.956 122.510 120.570 -0.027 0.000 2.179 69 I HA -0.134 4.038 4.170 0.003 0.000 0.242 69 I C -0.786 175.304 176.117 -0.045 0.000 1.088 69 I CA 1.327 62.607 61.300 -0.032 0.000 1.357 69 I CB -1.210 36.772 38.000 -0.031 0.000 1.051 69 I HN 0.044 nan 8.210 nan 0.000 0.409 70 P HA -0.133 nan 4.420 nan 0.000 0.216 70 P C 1.549 178.817 177.300 -0.054 0.000 1.153 70 P CA 1.744 64.806 63.100 -0.063 0.000 0.848 70 P CB -0.022 31.630 31.700 -0.081 0.000 0.787 71 A N 0.353 123.144 122.820 -0.048 0.000 1.883 71 A HA -0.228 4.094 4.320 0.003 0.000 0.217 71 A C 2.419 179.982 177.584 -0.034 0.000 1.186 71 A CA 2.644 54.658 52.037 -0.039 0.000 0.624 71 A CB -1.752 17.228 19.000 -0.034 0.000 0.822 71 A HN 0.346 nan 8.150 nan 0.000 0.444 72 S N -0.287 115.394 115.700 -0.031 0.000 2.423 72 S HA -0.120 4.352 4.470 0.003 0.000 0.231 72 S C 0.730 175.311 174.600 -0.031 0.000 1.014 72 S CA 1.458 59.642 58.200 -0.027 0.000 0.965 72 S CB -0.366 62.821 63.200 -0.022 0.000 0.785 72 S HN 0.483 nan 8.310 nan 0.000 0.495 73 D N 0.790 121.166 120.400 -0.040 0.000 2.368 73 D HA 0.371 5.013 4.640 0.003 0.000 0.218 73 D C 1.205 177.477 176.300 -0.047 0.000 1.112 73 D CA 0.611 54.583 54.000 -0.047 0.000 0.834 73 D CB 0.207 40.970 40.800 -0.062 0.000 0.953 73 D HN 0.547 nan 8.370 nan 0.000 0.505 74 G N 0.847 109.622 108.800 -0.041 0.000 2.137 74 G HA2 -0.239 3.723 3.960 0.003 0.000 0.237 74 G HA3 -0.239 3.723 3.960 0.003 0.000 0.237 74 G C 0.104 174.979 174.900 -0.042 0.000 1.002 74 G CA -0.466 44.611 45.100 -0.038 0.000 0.702 74 G HN 0.246 nan 8.290 nan 0.000 0.515 75 I N 0.435 120.976 120.570 -0.048 0.000 2.441 75 I HA 0.293 4.465 4.170 0.003 0.000 0.287 75 I C 1.274 177.363 176.117 -0.047 0.000 1.049 75 I CA -0.162 61.107 61.300 -0.050 0.000 1.381 75 I CB 1.409 39.372 38.000 -0.061 0.000 1.409 75 I HN -0.001 nan 8.210 nan 0.000 0.523 76 E N 3.530 123.705 120.200 -0.042 0.000 2.140 76 E HA -0.015 4.336 4.350 0.003 0.000 0.191 76 E C 0.761 177.335 176.600 -0.042 0.000 0.973 76 E CA 0.382 56.759 56.400 -0.037 0.000 0.829 76 E CB 0.049 29.733 29.700 -0.028 0.000 0.781 76 E HN 0.841 nan 8.360 nan 0.000 0.466 77 C N 0.844 120.116 119.300 -0.046 0.000 2.560 77 C HA 0.416 4.878 4.460 0.003 0.000 0.334 77 C C 0.540 175.477 174.990 -0.088 0.000 1.404 77 C CA -1.147 57.842 59.018 -0.048 0.000 2.410 77 C CB 0.459 28.179 27.740 -0.033 0.000 2.268 77 C HN 0.069 nan 8.230 nan 0.000 0.673 78 E N 0.937 121.073 120.200 -0.107 0.000 2.283 78 E HA 0.449 4.801 4.350 0.003 0.000 0.278 78 E C -0.482 175.899 176.600 -0.365 0.000 1.027 78 E CA 0.224 56.469 56.400 -0.258 0.000 0.843 78 E CB 1.183 30.750 29.700 -0.220 0.000 1.062 78 E HN 0.668 nan 8.360 nan 0.000 0.401 79 M N 2.558 121.843 119.600 -0.526 0.000 2.395 79 M HA 0.413 4.895 4.480 0.003 0.000 0.307 79 M C -1.267 174.677 176.300 -0.593 0.000 1.091 79 M CA -0.724 54.338 55.300 -0.396 0.000 0.919 79 M CB 1.498 33.985 32.600 -0.189 0.000 1.662 79 M HN 0.382 nan 8.290 nan 0.000 0.440 80 Y N 0.228 120.523 120.300 -0.010 0.000 2.512 80 Y HA 0.728 5.280 4.550 0.003 0.000 0.348 80 Y C -0.189 175.716 175.900 0.007 0.000 0.990 80 Y CA -1.180 56.918 58.100 -0.003 0.000 1.033 80 Y CB 1.932 40.385 38.460 -0.012 0.000 1.259 80 Y HN 0.703 nan 8.280 nan 0.000 0.461 81 A N 2.387 125.316 122.820 0.181 0.000 2.260 81 A HA 0.606 4.928 4.320 0.003 0.000 0.314 81 A C -0.693 176.963 177.584 0.120 0.000 1.257 81 A CA -0.860 51.259 52.037 0.136 0.000 0.871 81 A CB 0.564 19.653 19.000 0.148 0.000 1.166 81 A HN 0.559 nan 8.150 nan 0.000 0.522 82 K N 2.350 122.805 120.400 0.091 0.000 2.273 82 K HA 0.299 4.621 4.320 0.003 0.000 0.287 82 K C -0.836 175.795 176.600 0.051 0.000 1.089 82 K CA -0.189 56.130 56.287 0.053 0.000 0.909 82 K CB -0.195 32.327 32.500 0.037 0.000 1.123 82 K HN 0.554 nan 8.250 nan 0.000 0.473 83 C N 6.032 125.317 119.300 -0.026 0.000 2.615 83 C HA 0.174 4.636 4.460 0.003 0.000 0.503 83 C C 1.113 175.924 174.990 -0.299 0.000 1.039 83 C CA -0.698 58.200 59.018 -0.200 0.000 1.226 83 C CB -1.171 26.310 27.740 -0.432 0.000 1.447 83 C HN 0.799 nan 8.230 nan 0.000 0.572 84 E N 1.339 121.510 120.200 -0.048 0.000 2.265 84 E HA -0.148 4.204 4.350 0.003 0.000 0.196 84 E C 1.548 178.159 176.600 0.017 0.000 0.996 84 E CA 1.020 57.420 56.400 -0.001 0.000 0.832 84 E CB -0.150 29.601 29.700 0.086 0.000 0.756 84 E HN 0.958 nan 8.360 nan 0.000 0.491 85 F N -0.882 119.102 119.950 0.056 0.000 2.546 85 F HA 0.027 4.556 4.527 0.004 0.000 0.298 85 F C 1.719 177.547 175.800 0.047 0.000 1.120 85 F CA 0.436 58.472 58.000 0.060 0.000 1.456 85 F CB -0.614 38.431 39.000 0.075 0.000 1.088 85 F HN -0.123 nan 8.300 nan 0.000 0.572 86 L N 0.364 121.316 121.223 -0.452 0.000 2.591 86 L HA 0.061 4.403 4.340 0.003 0.000 0.228 86 L C 0.726 177.530 176.870 -0.111 0.000 1.133 86 L CA -0.128 54.543 54.840 -0.281 0.000 0.880 86 L CB -0.876 40.946 42.059 -0.395 0.000 1.033 86 L HN 0.098 nan 8.230 nan 0.000 0.450 87 N N 1.508 120.167 118.700 -0.069 0.000 2.374 87 N HA -0.007 4.734 4.740 0.003 0.000 0.241 87 N C -1.478 174.024 175.510 -0.013 0.000 1.262 87 N CA -0.672 52.359 53.050 -0.031 0.000 0.880 87 N CB 0.628 39.113 38.487 -0.003 0.000 1.105 87 N HN -0.072 nan 8.380 nan 0.000 0.438 88 P HA -0.050 nan 4.420 nan 0.000 0.223 88 P C 0.929 178.224 177.300 -0.008 0.000 1.151 88 P CA 1.020 64.107 63.100 -0.021 0.000 0.787 88 P CB 0.136 31.810 31.700 -0.043 0.000 0.788 89 G N -1.043 107.756 108.800 -0.001 0.000 2.777 89 G HA2 0.263 4.225 3.960 0.003 0.000 0.211 89 G HA3 0.263 4.225 3.960 0.003 0.000 0.211 89 G C 1.124 176.041 174.900 0.028 0.000 1.149 89 G CA 0.534 45.640 45.100 0.010 0.000 0.785 89 G HN 0.421 nan 8.290 nan 0.000 0.536 90 G N -1.047 107.781 108.800 0.046 0.000 2.184 90 G HA2 0.042 4.004 3.960 0.003 0.000 0.206 90 G HA3 0.042 4.004 3.960 0.003 0.000 0.206 90 G C 0.245 175.218 174.900 0.122 0.000 0.995 90 G CA 0.604 45.754 45.100 0.084 0.000 0.651 90 G HN 1.779 nan 8.290 nan 0.000 0.511 91 S N -2.399 113.361 115.700 0.100 0.000 2.587 91 S HA 0.595 5.067 4.470 0.003 0.000 0.269 91 S C 0.724 175.384 174.600 0.100 0.000 1.154 91 S CA 0.584 58.857 58.200 0.122 0.000 0.824 91 S CB 1.275 64.543 63.200 0.115 0.000 1.118 91 S HN 1.483 nan 8.310 nan 0.000 0.462 92 V N 1.819 121.803 119.914 0.118 0.000 2.546 92 V HA -0.139 3.983 4.120 0.003 0.000 0.254 92 V C 1.956 178.128 176.094 0.130 0.000 1.076 92 V CA 2.161 64.540 62.300 0.131 0.000 1.087 92 V CB -0.851 31.059 31.823 0.145 0.000 0.674 92 V HN 0.827 nan 8.190 nan 0.000 0.470 93 K N -0.176 120.288 120.400 0.106 0.000 2.365 93 K HA -0.092 4.230 4.320 0.003 0.000 0.199 93 K C 1.638 178.276 176.600 0.064 0.000 1.045 93 K CA 1.079 57.419 56.287 0.087 0.000 0.962 93 K CB -0.650 31.894 32.500 0.073 0.000 0.759 93 K HN 0.527 nan 8.250 nan 0.000 0.469 94 D N 0.998 121.433 120.400 0.059 0.000 2.158 94 D HA -0.165 4.477 4.640 0.003 0.000 0.197 94 D C 1.936 178.275 176.300 0.064 0.000 0.995 94 D CA 1.106 55.135 54.000 0.047 0.000 0.846 94 D CB -0.003 40.813 40.800 0.027 0.000 0.941 94 D HN 0.203 nan 8.370 nan 0.000 0.456 95 R N 0.073 120.601 120.500 0.047 0.000 2.081 95 R HA -0.040 4.302 4.340 0.003 0.000 0.235 95 R C 2.569 178.857 176.300 -0.019 0.000 1.131 95 R CA 1.193 57.300 56.100 0.013 0.000 0.960 95 R CB -0.353 29.891 30.300 -0.094 0.000 0.856 95 R HN 0.388 nan 8.270 nan 0.000 0.436 96 I N -2.851 117.701 120.570 -0.030 0.000 2.584 96 I HA 0.145 4.317 4.170 0.003 0.000 0.255 96 I C 2.072 178.186 176.117 -0.006 0.000 1.145 96 I CA 1.284 62.554 61.300 -0.049 0.000 1.462 96 I CB -0.538 37.441 38.000 -0.035 0.000 1.102 96 I HN 0.002 nan 8.210 nan 0.000 0.433 97 G N 0.951 109.773 108.800 0.037 0.000 2.446 97 G HA2 -0.347 3.615 3.960 0.003 0.000 0.217 97 G HA3 -0.347 3.615 3.960 0.003 0.000 0.217 97 G C 1.586 176.556 174.900 0.116 0.000 1.168 97 G CA 1.204 46.340 45.100 0.061 0.000 0.771 97 G HN 0.483 nan 8.290 nan 0.000 0.551 98 Y N 1.719 122.006 120.300 -0.022 0.000 2.114 98 Y HA -0.084 4.468 4.550 0.003 0.000 0.284 98 Y C 2.900 178.780 175.900 -0.033 0.000 1.143 98 Y CA 1.896 59.985 58.100 -0.019 0.000 1.135 98 Y CB -0.541 37.904 38.460 -0.025 0.000 0.980 98 Y HN 0.181 nan 8.280 nan 0.000 0.499 99 R N 0.186 120.604 120.500 -0.137 0.000 2.075 99 R HA -0.133 4.209 4.340 0.003 0.000 0.232 99 R C 2.286 178.479 176.300 -0.177 0.000 1.126 99 R CA 2.047 57.991 56.100 -0.259 0.000 0.963 99 R CB -0.620 29.557 30.300 -0.205 0.000 0.858 99 R HN 0.452 nan 8.270 nan 0.000 0.435 100 M N -0.654 118.881 119.600 -0.108 0.000 2.117 100 M HA -0.158 4.324 4.480 0.003 0.000 0.262 100 M C 2.066 178.314 176.300 -0.086 0.000 1.065 100 M CA 1.498 56.743 55.300 -0.091 0.000 1.114 100 M CB -0.193 32.367 32.600 -0.067 0.000 1.361 100 M HN 0.006 nan 8.290 nan 0.000 0.408 101 V N 0.349 120.232 119.914 -0.053 0.000 2.343 101 V HA -0.281 3.841 4.120 0.003 0.000 0.247 101 V C 2.232 178.292 176.094 -0.056 0.000 1.051 101 V CA 1.806 64.087 62.300 -0.032 0.000 1.036 101 V CB -0.797 31.075 31.823 0.082 0.000 0.654 101 V HN 0.518 nan 8.190 nan 0.000 0.451 102 Q N -0.382 119.343 119.800 -0.124 0.000 2.061 102 Q HA -0.253 4.089 4.340 0.003 0.000 0.204 102 Q C 2.030 177.955 176.000 -0.124 0.000 0.984 102 Q CA 1.975 57.681 55.803 -0.162 0.000 0.846 102 Q CB -0.233 28.299 28.738 -0.342 0.000 0.902 102 Q HN 0.617 nan 8.270 nan 0.000 0.421 103 D N -0.090 120.229 120.400 -0.134 0.000 2.183 103 D HA -0.052 4.590 4.640 0.003 0.000 0.203 103 D C 1.636 177.879 176.300 -0.094 0.000 0.969 103 D CA 1.096 55.030 54.000 -0.110 0.000 0.842 103 D CB -0.138 40.592 40.800 -0.116 0.000 0.957 103 D HN 0.255 nan 8.370 nan 0.000 0.484 104 A N 0.861 123.618 122.820 -0.104 0.000 1.930 104 A HA -0.170 4.152 4.320 0.003 0.000 0.217 104 A C 2.035 179.540 177.584 -0.131 0.000 1.175 104 A CA 1.222 53.187 52.037 -0.120 0.000 0.627 104 A CB -0.418 18.494 19.000 -0.146 0.000 0.815 104 A HN 0.158 nan 8.150 nan 0.000 0.443 105 E N -0.604 119.533 120.200 -0.104 0.000 2.051 105 E HA -0.232 4.120 4.350 0.003 0.000 0.192 105 E C 2.053 178.616 176.600 -0.062 0.000 0.991 105 E CA 1.365 57.723 56.400 -0.070 0.000 0.799 105 E CB -0.144 29.556 29.700 -0.000 0.000 0.748 105 E HN 0.793 nan 8.360 nan 0.000 0.449 106 E N 0.765 120.930 120.200 -0.059 0.000 2.110 106 E HA -0.207 4.145 4.350 0.003 0.000 0.193 106 E C 1.774 178.344 176.600 -0.050 0.000 0.988 106 E CA 0.960 57.330 56.400 -0.049 0.000 0.804 106 E CB 0.150 29.819 29.700 -0.051 0.000 0.745 106 E HN 0.244 nan 8.360 nan 0.000 0.458 107 Q N -1.121 118.643 119.800 -0.060 0.000 2.444 107 Q HA 0.062 4.404 4.340 0.003 0.000 0.206 107 Q C 0.884 176.847 176.000 -0.061 0.000 0.948 107 Q CA 0.463 56.233 55.803 -0.054 0.000 0.946 107 Q CB 0.740 29.446 28.738 -0.053 0.000 1.027 107 Q HN 0.472 nan 8.270 nan 0.000 0.513 108 G N 0.760 109.513 108.800 -0.077 0.000 2.143 108 G HA2 -0.271 3.691 3.960 0.003 0.000 0.249 108 G HA3 -0.271 3.691 3.960 0.003 0.000 0.249 108 G C 0.606 175.425 174.900 -0.135 0.000 0.981 108 G CA 0.246 45.294 45.100 -0.087 0.000 0.665 108 G HN 0.357 nan 8.290 nan 0.000 0.528 109 L N -1.386 119.736 121.223 -0.168 0.000 2.341 109 L HA 0.337 4.678 4.340 0.003 0.000 0.214 109 L C 0.970 177.528 176.870 -0.520 0.000 1.115 109 L CA 0.376 55.083 54.840 -0.222 0.000 0.820 109 L CB -0.090 41.881 42.059 -0.146 0.000 0.944 109 L HN 0.166 nan 8.230 nan 0.000 0.452 110 L N 0.409 121.312 121.223 -0.533 0.000 2.307 110 L HA 0.395 4.737 4.340 0.003 0.000 0.284 110 L C -0.239 176.321 176.870 -0.516 0.000 1.023 110 L CA 0.186 54.536 54.840 -0.818 0.000 0.810 110 L CB 1.515 43.251 42.059 -0.538 0.000 1.231 110 L HN -0.035 nan 8.230 nan 0.000 0.423 111 K N 3.540 123.607 120.400 -0.555 0.000 2.395 111 K HA 0.668 4.990 4.320 0.003 0.000 0.245 111 K C -2.526 174.217 176.600 0.237 0.000 1.017 111 K CA -1.846 54.415 56.287 -0.043 0.000 0.852 111 K CB 1.161 33.685 32.500 0.041 0.000 1.311 111 K HN 0.252 nan 8.250 nan 0.000 0.452 112 P HA 0.006 nan 4.420 nan 0.000 0.268 112 P C 0.465 177.918 177.300 0.255 0.000 1.208 112 P CA 0.577 63.796 63.100 0.199 0.000 0.777 112 P CB 0.416 32.169 31.700 0.087 0.000 0.875 113 G N -0.095 108.844 108.800 0.232 0.000 2.205 113 G HA2 -0.299 3.663 3.960 0.003 0.000 0.261 113 G HA3 -0.299 3.663 3.960 0.003 0.000 0.261 113 G C 0.049 175.102 174.900 0.255 0.000 0.980 113 G CA -0.289 44.928 45.100 0.195 0.000 0.632 113 G HN 0.504 nan 8.290 nan 0.000 0.533 114 Y N 1.566 122.002 120.300 0.226 0.000 2.457 114 Y HA 0.417 4.969 4.550 0.003 0.000 0.341 114 Y C 1.225 177.182 175.900 0.096 0.000 1.240 114 Y CA 1.126 59.289 58.100 0.104 0.000 1.437 114 Y CB 0.849 39.282 38.460 -0.045 0.000 1.328 114 Y HN 0.097 nan 8.280 nan 0.000 0.588 115 T N 5.276 119.826 114.554 -0.006 0.000 2.794 115 T HA 0.499 4.851 4.350 0.003 0.000 0.280 115 T C -0.517 174.194 174.700 0.017 0.000 0.987 115 T CA -0.576 61.534 62.100 0.017 0.000 0.993 115 T CB 0.487 69.329 68.868 -0.044 0.000 0.939 115 T HN 0.339 nan 8.240 nan 0.000 0.449 116 I N 3.866 124.455 120.570 0.032 0.000 2.378 116 I HA 0.489 4.660 4.170 0.003 0.000 0.291 116 I C -0.518 175.609 176.117 0.016 0.000 0.992 116 I CA -0.757 60.549 61.300 0.010 0.000 1.154 116 I CB 1.360 39.355 38.000 -0.007 0.000 1.315 116 I HN 0.436 nan 8.210 nan 0.000 0.448 117 I N 5.666 126.240 120.570 0.007 0.000 2.436 117 I HA 0.408 4.580 4.170 0.003 0.000 0.289 117 I C -0.621 175.507 176.117 0.018 0.000 1.010 117 I CA -0.459 60.847 61.300 0.011 0.000 1.098 117 I CB 2.107 40.105 38.000 -0.004 0.000 1.266 117 I HN 0.510 nan 8.210 nan 0.000 0.434 118 E N 8.516 128.735 120.200 0.032 0.000 2.290 118 E HA 0.466 4.818 4.350 0.003 0.000 0.274 118 E C -2.779 173.863 176.600 0.070 0.000 0.889 118 E CA -1.949 54.477 56.400 0.044 0.000 0.760 118 E CB 2.620 32.340 29.700 0.034 0.000 1.206 118 E HN 0.119 nan 8.360 nan 0.000 0.419 119 P HA 0.212 nan 4.420 nan 0.000 0.288 119 P C -1.036 176.375 177.300 0.184 0.000 1.363 119 P CA -0.294 62.891 63.100 0.142 0.000 0.837 119 P CB 0.936 32.737 31.700 0.168 0.000 0.981 120 T N 0.389 115.036 114.554 0.155 0.000 3.097 120 T HA 0.254 4.606 4.350 0.003 0.000 0.332 120 T C 0.030 174.815 174.700 0.141 0.000 1.269 120 T CA -0.257 61.944 62.100 0.170 0.000 1.076 120 T CB 1.104 70.045 68.868 0.122 0.000 1.209 120 T HN -0.014 nan 8.240 nan 0.000 0.474 121 S N 2.361 118.155 115.700 0.155 0.000 2.572 121 S HA 0.526 4.997 4.470 0.003 0.000 0.228 121 S C 0.733 175.393 174.600 0.101 0.000 0.963 121 S CA 0.370 58.642 58.200 0.120 0.000 0.939 121 S CB -0.553 62.722 63.200 0.126 0.000 0.804 121 S HN 0.982 nan 8.310 nan 0.000 0.480 122 G N 0.598 109.460 108.800 0.102 0.000 3.183 122 G HA2 0.247 4.209 3.960 0.003 0.000 0.247 122 G HA3 0.247 4.209 3.960 0.003 0.000 0.247 122 G C 0.136 175.077 174.900 0.069 0.000 1.211 122 G CA -0.379 44.774 45.100 0.088 0.000 0.835 122 G HN 0.193 nan 8.290 nan 0.000 0.604 123 N N -0.016 118.727 118.700 0.072 0.000 2.381 123 N HA -0.074 4.668 4.740 0.003 0.000 0.182 123 N C 2.159 177.702 175.510 0.056 0.000 1.025 123 N CA 1.378 54.464 53.050 0.060 0.000 0.888 123 N CB -0.127 38.406 38.487 0.077 0.000 0.965 123 N HN 0.387 nan 8.380 nan 0.000 0.438 124 T N -0.154 114.435 114.554 0.057 0.000 2.788 124 T HA -0.069 4.282 4.350 0.003 0.000 0.268 124 T C 1.939 176.663 174.700 0.040 0.000 1.044 124 T CA 1.301 63.425 62.100 0.041 0.000 1.139 124 T CB -0.522 68.357 68.868 0.019 0.000 0.867 124 T HN 0.351 nan 8.240 nan 0.000 0.454 125 G N 1.431 110.259 108.800 0.047 0.000 2.440 125 G HA2 -0.172 3.790 3.960 0.003 0.000 0.218 125 G HA3 -0.172 3.790 3.960 0.003 0.000 0.218 125 G C 1.505 176.428 174.900 0.038 0.000 1.154 125 G CA 0.612 45.739 45.100 0.045 0.000 0.767 125 G HN 0.497 nan 8.290 nan 0.000 0.552 126 I N 1.097 121.687 120.570 0.034 0.000 2.252 126 I HA -0.042 4.130 4.170 0.003 0.000 0.245 126 I C 3.099 179.234 176.117 0.030 0.000 1.102 126 I CA 0.941 62.257 61.300 0.027 0.000 1.385 126 I CB -0.487 37.525 38.000 0.020 0.000 1.064 126 I HN 0.240 nan 8.210 nan 0.000 0.414 127 G N 1.074 109.896 108.800 0.036 0.000 2.418 127 G HA2 -0.195 3.767 3.960 0.003 0.000 0.217 127 G HA3 -0.195 3.767 3.960 0.003 0.000 0.217 127 G C 1.729 176.657 174.900 0.046 0.000 1.158 127 G CA 0.542 45.666 45.100 0.039 0.000 0.771 127 G HN 0.245 nan 8.290 nan 0.000 0.545 128 L N 0.584 121.836 121.223 0.047 0.000 2.056 128 L HA -0.021 4.321 4.340 0.003 0.000 0.207 128 L C 3.422 180.329 176.870 0.063 0.000 1.078 128 L CA 0.929 55.803 54.840 0.057 0.000 0.749 128 L CB -0.366 41.720 42.059 0.045 0.000 0.901 128 L HN 0.310 nan 8.230 nan 0.000 0.433 129 A N -0.393 122.457 122.820 0.050 0.000 1.940 129 A HA -0.291 4.031 4.320 0.003 0.000 0.219 129 A C 2.323 179.931 177.584 0.041 0.000 1.176 129 A CA 2.020 54.085 52.037 0.047 0.000 0.631 129 A CB -0.530 18.491 19.000 0.035 0.000 0.814 129 A HN 0.425 nan 8.150 nan 0.000 0.446 130 M N -0.480 119.137 119.600 0.029 0.000 2.086 130 M HA -0.129 4.353 4.480 0.003 0.000 0.261 130 M C 2.306 178.616 176.300 0.017 0.000 1.067 130 M CA 1.691 56.998 55.300 0.011 0.000 1.116 130 M CB -0.236 32.360 32.600 -0.006 0.000 1.348 130 M HN 0.430 nan 8.290 nan 0.000 0.407 131 A N -0.485 122.363 122.820 0.046 0.000 1.902 131 A HA -0.199 4.123 4.320 0.003 0.000 0.217 131 A C 2.169 179.827 177.584 0.124 0.000 1.181 131 A CA 1.858 53.947 52.037 0.087 0.000 0.623 131 A CB -1.440 17.650 19.000 0.150 0.000 0.818 131 A HN 0.720 nan 8.150 nan 0.000 0.443 132 C N -1.107 118.277 119.300 0.141 0.000 2.440 132 C HA 0.100 4.562 4.460 0.003 0.000 0.278 132 C C 3.306 178.335 174.990 0.066 0.000 1.295 132 C CA 0.622 59.745 59.018 0.174 0.000 1.738 132 C CB -1.336 26.509 27.740 0.175 0.000 1.987 132 C HN 0.707 nan 8.230 nan 0.000 0.492 133 A N 0.359 123.201 122.820 0.036 0.000 1.902 133 A HA -0.105 4.217 4.320 0.003 0.000 0.217 133 A C 2.289 179.858 177.584 -0.025 0.000 1.181 133 A CA 2.188 54.227 52.037 0.003 0.000 0.623 133 A CB -0.733 18.268 19.000 0.001 0.000 0.818 133 A HN 0.363 nan 8.150 nan 0.000 0.443 134 V N -0.128 119.771 119.914 -0.026 0.000 2.307 134 V HA -0.211 3.911 4.120 0.003 0.000 0.245 134 V C 2.242 178.291 176.094 -0.074 0.000 1.045 134 V CA 2.328 64.600 62.300 -0.047 0.000 1.024 134 V CB -0.543 31.249 31.823 -0.051 0.000 0.651 134 V HN 0.538 nan 8.190 nan 0.000 0.449 135 K N -0.394 119.950 120.400 -0.094 0.000 2.393 135 K HA 0.278 4.600 4.320 0.003 0.000 0.193 135 K C 1.198 177.520 176.600 -0.464 0.000 1.026 135 K CA 0.641 56.792 56.287 -0.227 0.000 1.064 135 K CB 0.477 32.886 32.500 -0.152 0.000 0.833 135 K HN 0.548 nan 8.250 nan 0.000 0.521 136 G N 1.364 109.979 108.800 -0.308 0.000 2.171 136 G HA2 -0.248 3.714 3.960 0.003 0.000 0.238 136 G HA3 -0.248 3.714 3.960 0.003 0.000 0.238 136 G C -0.644 174.090 174.900 -0.277 0.000 1.039 136 G CA -0.244 44.704 45.100 -0.254 0.000 0.759 136 G HN 0.153 nan 8.290 nan 0.000 0.501 137 Y N -0.370 119.956 120.300 0.042 0.000 2.387 137 Y HA 0.593 5.145 4.550 0.003 0.000 0.330 137 Y C 0.800 176.726 175.900 0.043 0.000 1.133 137 Y CA -1.366 56.769 58.100 0.058 0.000 1.152 137 Y CB 1.096 39.600 38.460 0.074 0.000 1.215 137 Y HN 0.190 nan 8.280 nan 0.000 0.466 138 K N 1.727 122.256 120.400 0.214 0.000 2.350 138 K HA 0.383 4.705 4.320 0.003 0.000 0.279 138 K C -1.106 175.563 176.600 0.116 0.000 1.027 138 K CA -0.222 56.138 56.287 0.121 0.000 0.969 138 K CB 0.357 32.905 32.500 0.079 0.000 0.954 138 K HN 0.791 nan 8.250 nan 0.000 0.474 139 C N 6.890 126.240 119.300 0.083 0.000 2.340 139 C HA 0.587 5.049 4.460 0.003 0.000 0.323 139 C C -0.752 174.265 174.990 0.046 0.000 1.260 139 C CA -0.762 58.297 59.018 0.068 0.000 1.464 139 C CB -0.551 27.232 27.740 0.071 0.000 2.156 139 C HN 0.827 nan 8.230 nan 0.000 0.476 140 I N 7.501 128.092 120.570 0.036 0.000 2.389 140 I HA 0.458 4.630 4.170 0.003 0.000 0.288 140 I C -0.581 175.556 176.117 0.033 0.000 0.999 140 I CA -0.446 60.872 61.300 0.029 0.000 1.129 140 I CB 1.388 39.399 38.000 0.019 0.000 1.288 140 I HN 0.403 nan 8.210 nan 0.000 0.444 141 I N 7.078 127.671 120.570 0.037 0.000 2.354 141 I HA 0.333 4.505 4.170 0.003 0.000 0.292 141 I C 0.028 176.174 176.117 0.049 0.000 0.989 141 I CA -0.841 60.486 61.300 0.046 0.000 1.188 141 I CB 1.713 39.742 38.000 0.048 0.000 1.342 141 I HN 0.128 nan 8.210 nan 0.000 0.457 142 V N 7.842 127.791 119.914 0.059 0.000 2.370 142 V HA 0.576 4.698 4.120 0.003 0.000 0.279 142 V C 0.217 176.363 176.094 0.086 0.000 1.029 142 V CA -0.479 61.861 62.300 0.066 0.000 0.870 142 V CB 1.166 33.029 31.823 0.068 0.000 0.984 142 V HN 0.814 nan 8.190 nan 0.000 0.451 143 M N 4.973 124.621 119.600 0.080 0.000 2.575 143 M HA 0.761 5.243 4.480 0.003 0.000 0.284 143 M C -3.122 173.229 176.300 0.085 0.000 1.253 143 M CA -2.162 53.193 55.300 0.091 0.000 0.861 143 M CB 2.533 35.180 32.600 0.078 0.000 1.733 143 M HN 0.208 nan 8.290 nan 0.000 0.462 144 P HA 0.128 nan 4.420 nan 0.000 0.272 144 P C -0.407 176.933 177.300 0.067 0.000 1.223 144 P CA 0.107 63.257 63.100 0.083 0.000 0.784 144 P CB 0.392 32.148 31.700 0.094 0.000 0.923 145 E N 0.375 120.609 120.200 0.057 0.000 2.515 145 E HA -0.147 4.205 4.350 0.003 0.000 0.201 145 E C 0.512 177.141 176.600 0.048 0.000 1.071 145 E CA 0.891 57.319 56.400 0.046 0.000 0.880 145 E CB -0.144 29.578 29.700 0.037 0.000 0.828 145 E HN 0.378 nan 8.360 nan 0.000 0.540 146 K N 0.848 121.283 120.400 0.058 0.000 2.981 146 K HA 0.222 4.544 4.320 0.003 0.000 0.213 146 K C -0.318 176.328 176.600 0.078 0.000 1.154 146 K CA -0.170 56.155 56.287 0.063 0.000 1.111 146 K CB 0.302 32.841 32.500 0.065 0.000 0.975 146 K HN -0.028 nan 8.250 nan 0.000 0.462 147 M N 1.426 121.066 119.600 0.067 0.000 2.318 147 M HA 0.190 4.672 4.480 0.003 0.000 0.347 147 M C -0.062 176.269 176.300 0.052 0.000 1.175 147 M CA -0.421 54.918 55.300 0.066 0.000 1.075 147 M CB 1.152 33.787 32.600 0.058 0.000 1.614 147 M HN 0.269 nan 8.290 nan 0.000 0.456 148 S N 3.484 119.213 115.700 0.049 0.000 2.563 148 S HA 0.038 4.510 4.470 0.003 0.000 0.284 148 S C 0.668 175.269 174.600 0.002 0.000 1.331 148 S CA -0.392 57.823 58.200 0.025 0.000 1.047 148 S CB 0.417 63.616 63.200 -0.001 0.000 0.859 148 S HN 0.835 nan 8.310 nan 0.000 0.514 149 N N 2.318 121.016 118.700 -0.003 0.000 2.223 149 N HA -0.102 4.640 4.740 0.003 0.000 0.185 149 N C 1.461 176.952 175.510 -0.032 0.000 1.016 149 N CA 1.501 54.544 53.050 -0.011 0.000 0.863 149 N CB -0.498 37.984 38.487 -0.008 0.000 0.983 149 N HN 0.769 nan 8.380 nan 0.000 0.429 150 E N 0.916 121.080 120.200 -0.059 0.000 2.077 150 E HA -0.060 4.292 4.350 0.003 0.000 0.193 150 E C 1.861 178.412 176.600 -0.080 0.000 0.989 150 E CA 1.036 57.384 56.400 -0.087 0.000 0.800 150 E CB 0.036 29.648 29.700 -0.147 0.000 0.746 150 E HN 0.331 nan 8.360 nan 0.000 0.452 151 K N -0.025 120.329 120.400 -0.075 0.000 2.062 151 K HA -0.054 4.268 4.320 0.003 0.000 0.205 151 K C 2.091 178.679 176.600 -0.020 0.000 1.051 151 K CA 1.098 57.354 56.287 -0.051 0.000 0.941 151 K CB -0.094 32.385 32.500 -0.035 0.000 0.719 151 K HN -0.009 nan 8.250 nan 0.000 0.440 152 V N 1.135 121.043 119.914 -0.010 0.000 2.407 152 V HA -0.237 3.885 4.120 0.003 0.000 0.248 152 V C 2.132 178.224 176.094 -0.003 0.000 1.055 152 V CA 1.755 64.056 62.300 0.002 0.000 1.049 152 V CB -0.330 31.498 31.823 0.008 0.000 0.662 152 V HN 0.258 nan 8.190 nan 0.000 0.455 153 S N 0.057 115.749 115.700 -0.013 0.000 2.368 153 S HA -0.165 4.307 4.470 0.003 0.000 0.225 153 S C 2.223 176.815 174.600 -0.013 0.000 1.030 153 S CA 1.439 59.631 58.200 -0.014 0.000 0.999 153 S CB -0.434 62.753 63.200 -0.022 0.000 0.844 153 S HN 0.662 nan 8.310 nan 0.000 0.459 154 A N 1.415 124.223 122.820 -0.019 0.000 1.873 154 A HA 0.006 4.328 4.320 0.003 0.000 0.215 154 A C 2.114 179.696 177.584 -0.004 0.000 1.186 154 A CA 1.102 53.131 52.037 -0.015 0.000 0.616 154 A CB -0.760 18.227 19.000 -0.021 0.000 0.823 154 A HN 0.442 nan 8.150 nan 0.000 0.442 155 L N -0.962 120.262 121.223 0.001 0.000 2.012 155 L HA -0.234 4.107 4.340 0.003 0.000 0.210 155 L C 2.939 179.815 176.870 0.011 0.000 1.073 155 L CA 1.635 56.481 54.840 0.011 0.000 0.748 155 L CB -0.505 41.564 42.059 0.017 0.000 0.891 155 L HN 0.372 nan 8.230 nan 0.000 0.431 156 R N -1.073 119.431 120.500 0.007 0.000 2.081 156 R HA -0.151 4.191 4.340 0.003 0.000 0.235 156 R C 2.297 178.600 176.300 0.005 0.000 1.131 156 R CA 1.821 57.926 56.100 0.007 0.000 0.960 156 R CB -0.626 29.677 30.300 0.005 0.000 0.856 156 R HN 0.266 nan 8.270 nan 0.000 0.436 157 T N 1.028 115.583 114.554 0.001 0.000 2.951 157 T HA 0.026 4.378 4.350 0.003 0.000 0.268 157 T C 1.628 176.329 174.700 0.001 0.000 1.073 157 T CA 0.634 62.733 62.100 -0.000 0.000 1.134 157 T CB 0.044 68.910 68.868 -0.004 0.000 0.884 157 T HN 0.099 nan 8.240 nan 0.000 0.479 158 L N 0.080 121.305 121.223 0.004 0.000 2.610 158 L HA 0.247 4.589 4.340 0.003 0.000 0.232 158 L C 1.832 178.708 176.870 0.011 0.000 1.149 158 L CA 0.562 55.406 54.840 0.006 0.000 0.872 158 L CB -0.170 41.895 42.059 0.010 0.000 0.992 158 L HN 0.467 nan 8.230 nan 0.000 0.447 159 G N -0.355 108.452 108.800 0.012 0.000 2.141 159 G HA2 -0.237 3.725 3.960 0.003 0.000 0.231 159 G HA3 -0.237 3.725 3.960 0.003 0.000 0.231 159 G C 0.352 175.265 174.900 0.021 0.000 0.984 159 G CA -0.089 45.019 45.100 0.014 0.000 0.660 159 G HN 0.480 nan 8.290 nan 0.000 0.525 160 A N -0.315 122.519 122.820 0.023 0.000 2.425 160 A HA 0.690 5.012 4.320 0.003 0.000 0.249 160 A C 0.480 178.078 177.584 0.025 0.000 1.084 160 A CA 0.505 52.559 52.037 0.028 0.000 0.781 160 A CB 0.459 19.477 19.000 0.030 0.000 1.019 160 A HN 0.375 nan 8.150 nan 0.000 0.490 161 K N 0.994 121.410 120.400 0.026 0.000 2.143 161 K HA 0.635 4.957 4.320 0.003 0.000 0.272 161 K C -0.721 175.894 176.600 0.025 0.000 1.001 161 K CA 0.167 56.467 56.287 0.023 0.000 0.915 161 K CB 1.071 33.584 32.500 0.021 0.000 1.047 161 K HN 0.607 nan 8.250 nan 0.000 0.458 162 I N 4.186 124.770 120.570 0.023 0.000 2.569 162 I HA 0.420 4.592 4.170 0.003 0.000 0.296 162 I C -0.629 175.505 176.117 0.027 0.000 1.028 162 I CA -0.872 60.444 61.300 0.027 0.000 1.082 162 I CB 1.614 39.631 38.000 0.028 0.000 1.264 162 I HN 0.419 nan 8.210 nan 0.000 0.429 163 I N 5.414 126.003 120.570 0.032 0.000 2.498 163 I HA 0.428 4.600 4.170 0.003 0.000 0.290 163 I C -0.371 175.770 176.117 0.041 0.000 1.032 163 I CA -0.673 60.647 61.300 0.032 0.000 1.073 163 I CB 1.968 39.986 38.000 0.029 0.000 1.251 163 I HN 0.434 nan 8.210 nan 0.000 0.426 164 R N 3.373 123.897 120.500 0.039 0.000 2.474 164 R HA 0.655 4.997 4.340 0.003 0.000 0.295 164 R C -0.458 175.871 176.300 0.049 0.000 0.980 164 R CA -0.596 55.531 56.100 0.045 0.000 0.934 164 R CB 2.089 32.412 30.300 0.039 0.000 1.101 164 R HN 0.689 nan 8.270 nan 0.000 0.469 165 T N -0.710 113.880 114.554 0.059 0.000 2.924 165 T HA 0.444 4.796 4.350 0.003 0.000 0.291 165 T C -2.719 172.016 174.700 0.059 0.000 1.045 165 T CA -2.761 59.377 62.100 0.063 0.000 1.015 165 T CB 2.022 70.938 68.868 0.081 0.000 1.103 165 T HN 0.194 nan 8.240 nan 0.000 0.496 166 P HA 0.117 nan 4.420 nan 0.000 0.261 166 P C 1.108 178.441 177.300 0.055 0.000 1.203 166 P CA 0.125 63.252 63.100 0.046 0.000 0.767 166 P CB 0.353 32.075 31.700 0.037 0.000 0.785 167 T N 2.388 116.975 114.554 0.054 0.000 2.737 167 T HA -0.209 4.143 4.350 0.003 0.000 0.269 167 T C 1.478 176.215 174.700 0.062 0.000 1.040 167 T CA 1.648 63.787 62.100 0.064 0.000 1.142 167 T CB -0.298 68.604 68.868 0.056 0.000 0.861 167 T HN 0.249 nan 8.240 nan 0.000 0.456 168 E N 1.712 121.938 120.200 0.043 0.000 2.033 168 E HA 0.084 4.436 4.350 0.003 0.000 0.199 168 E C 1.422 178.047 176.600 0.041 0.000 1.011 168 E CA 0.959 57.380 56.400 0.035 0.000 0.815 168 E CB -1.323 28.388 29.700 0.019 0.000 0.755 168 E HN 0.713 nan 8.360 nan 0.000 0.451 169 A N 1.367 124.209 122.820 0.037 0.000 2.615 169 A HA 0.162 4.484 4.320 0.003 0.000 0.240 169 A C 0.648 178.256 177.584 0.040 0.000 1.003 169 A CA 0.721 52.775 52.037 0.027 0.000 0.778 169 A CB -0.172 18.849 19.000 0.035 0.000 0.907 169 A HN 0.248 nan 8.150 nan 0.000 0.507 170 A N 2.041 124.859 122.820 -0.002 0.000 2.327 170 A HA 0.447 4.769 4.320 0.003 0.000 0.255 170 A C 0.830 178.415 177.584 0.001 0.000 1.099 170 A CA 0.346 52.381 52.037 -0.002 0.000 0.801 170 A CB -0.127 18.819 19.000 -0.091 0.000 1.062 170 A HN 1.796 nan 8.150 nan 0.000 0.496 171 Y N -0.523 119.787 120.300 0.016 0.000 2.483 171 Y HA -0.013 4.539 4.550 0.003 0.000 0.291 171 Y C 0.630 176.501 175.900 -0.048 0.000 1.143 171 Y CA 1.253 59.376 58.100 0.037 0.000 1.289 171 Y CB -0.069 38.442 38.460 0.086 0.000 0.983 171 Y HN 0.537 nan 8.280 nan 0.000 0.556 172 D N 0.023 120.029 120.400 -0.656 0.000 2.720 172 D HA 0.154 4.796 4.640 0.003 0.000 0.285 172 D C -0.132 175.702 176.300 -0.778 0.000 1.359 172 D CA -0.272 53.056 54.000 -1.120 0.000 0.818 172 D CB -0.070 39.736 40.800 -1.657 0.000 1.108 172 D HN 0.182 nan 8.370 nan 0.000 0.474 173 S N 0.236 115.710 115.700 -0.376 0.000 2.632 173 S HA 0.440 4.912 4.470 0.003 0.000 0.271 173 S C -1.590 172.912 174.600 -0.162 0.000 1.260 173 S CA -1.244 56.804 58.200 -0.253 0.000 1.010 173 S CB 1.493 64.617 63.200 -0.126 0.000 0.965 173 S HN -0.137 nan 8.310 nan 0.000 0.534 174 P HA 0.052 nan 4.420 nan 0.000 0.221 174 P C 0.320 177.729 177.300 0.182 0.000 1.150 174 P CA 0.991 64.073 63.100 -0.030 0.000 0.800 174 P CB 0.019 31.671 31.700 -0.080 0.000 0.787 175 E N -0.595 119.656 120.200 0.085 0.000 2.474 175 E HA 0.163 4.515 4.350 0.003 0.000 0.194 175 E C 1.279 177.944 176.600 0.109 0.000 1.041 175 E CA -0.261 56.194 56.400 0.093 0.000 0.874 175 E CB -0.196 29.533 29.700 0.048 0.000 0.914 175 E HN 0.146 nan 8.360 nan 0.000 0.498 176 G N 0.898 109.771 108.800 0.123 0.000 2.594 176 G HA2 0.039 4.001 3.960 0.003 0.000 0.243 176 G HA3 0.039 4.001 3.960 0.003 0.000 0.243 176 G C 0.692 175.703 174.900 0.185 0.000 1.229 176 G CA -0.493 44.693 45.100 0.144 0.000 0.843 176 G HN 0.045 nan 8.290 nan 0.000 0.578 177 L N 1.679 123.008 121.223 0.176 0.000 1.990 177 L HA -0.167 4.175 4.340 0.003 0.000 0.213 177 L C 2.851 179.832 176.870 0.185 0.000 1.072 177 L CA 1.664 56.605 54.840 0.168 0.000 0.755 177 L CB -0.403 41.766 42.059 0.183 0.000 0.889 177 L HN 0.675 nan 8.230 nan 0.000 0.432 178 I N -2.411 118.304 120.570 0.242 0.000 2.142 178 I HA -0.362 3.810 4.170 0.003 0.000 0.240 178 I C 2.303 178.567 176.117 0.246 0.000 1.078 178 I CA 1.583 63.026 61.300 0.239 0.000 1.343 178 I CB -0.436 37.736 38.000 0.287 0.000 1.046 178 I HN 0.268 nan 8.210 nan 0.000 0.405 179 Y N 0.970 121.418 120.300 0.246 0.000 2.200 179 Y HA -0.199 4.353 4.550 0.003 0.000 0.290 179 Y C 2.428 178.397 175.900 0.115 0.000 1.137 179 Y CA 1.325 59.553 58.100 0.213 0.000 1.163 179 Y CB -0.330 38.287 38.460 0.261 0.000 0.988 179 Y HN -0.125 nan 8.280 nan 0.000 0.518 180 V N 0.169 120.157 119.914 0.123 0.000 2.392 180 V HA -0.374 3.748 4.120 0.003 0.000 0.249 180 V C 2.592 178.655 176.094 -0.052 0.000 1.059 180 V CA 1.827 64.136 62.300 0.015 0.000 1.051 180 V CB -1.533 30.334 31.823 0.072 0.000 0.658 180 V HN 0.551 nan 8.190 nan 0.000 0.455 181 A N -0.876 121.938 122.820 -0.010 0.000 1.873 181 A HA -0.261 4.061 4.320 0.003 0.000 0.215 181 A C 2.173 179.709 177.584 -0.081 0.000 1.186 181 A CA 1.779 53.803 52.037 -0.021 0.000 0.616 181 A CB -0.460 18.556 19.000 0.027 0.000 0.823 181 A HN 0.603 nan 8.150 nan 0.000 0.442 182 Q N -1.332 118.393 119.800 -0.126 0.000 2.124 182 Q HA -0.241 4.101 4.340 0.003 0.000 0.202 182 Q C 2.286 178.136 176.000 -0.250 0.000 0.977 182 Q CA 1.691 57.389 55.803 -0.174 0.000 0.850 182 Q CB -0.137 28.497 28.738 -0.174 0.000 0.901 182 Q HN 0.706 nan 8.270 nan 0.000 0.429 183 Q N 0.602 120.167 119.800 -0.391 0.000 2.137 183 Q HA -0.107 4.234 4.340 0.003 0.000 0.198 183 Q C 1.762 177.661 176.000 -0.169 0.000 0.960 183 Q CA 0.839 56.434 55.803 -0.346 0.000 0.847 183 Q CB -0.161 28.297 28.738 -0.466 0.000 0.915 183 Q HN 0.320 nan 8.270 nan 0.000 0.448 184 L N 0.427 121.572 121.223 -0.129 0.000 2.046 184 L HA -0.144 4.198 4.340 0.003 0.000 0.208 184 L C 2.276 179.103 176.870 -0.073 0.000 1.077 184 L CA 1.920 56.714 54.840 -0.077 0.000 0.747 184 L CB -0.757 41.271 42.059 -0.051 0.000 0.896 184 L HN 0.325 nan 8.230 nan 0.000 0.432 185 Q N 0.027 119.780 119.800 -0.079 0.000 2.096 185 Q HA -0.243 4.099 4.340 0.003 0.000 0.204 185 Q C 2.383 178.342 176.000 -0.069 0.000 0.982 185 Q CA 1.779 57.541 55.803 -0.068 0.000 0.850 185 Q CB -0.153 28.550 28.738 -0.058 0.000 0.901 185 Q HN 0.525 nan 8.270 nan 0.000 0.422 186 R N 0.028 120.483 120.500 -0.076 0.000 2.152 186 R HA -0.099 4.243 4.340 0.003 0.000 0.232 186 R C 1.594 177.863 176.300 -0.052 0.000 1.117 186 R CA 1.314 57.379 56.100 -0.059 0.000 0.981 186 R CB 0.073 30.337 30.300 -0.061 0.000 0.870 186 R HN 0.362 nan 8.270 nan 0.000 0.451 187 E N -0.665 119.501 120.200 -0.057 0.000 2.474 187 E HA 0.035 4.387 4.350 0.003 0.000 0.195 187 E C -0.463 176.108 176.600 -0.050 0.000 1.039 187 E CA 0.236 56.608 56.400 -0.046 0.000 0.881 187 E CB 0.941 30.617 29.700 -0.041 0.000 0.970 187 E HN 0.019 nan 8.360 nan 0.000 0.486 188 T N 2.982 117.499 114.554 -0.063 0.000 2.912 188 T HA 0.260 4.611 4.350 0.003 0.000 0.326 188 T C -2.604 172.031 174.700 -0.109 0.000 1.080 188 T CA -1.727 60.326 62.100 -0.078 0.000 1.000 188 T CB 1.349 70.170 68.868 -0.078 0.000 1.008 188 T HN -0.136 nan 8.240 nan 0.000 0.473 189 P HA 0.094 nan 4.420 nan 0.000 0.265 189 P C 0.113 177.264 177.300 -0.248 0.000 1.187 189 P CA 0.050 63.073 63.100 -0.129 0.000 0.766 189 P CB 0.253 31.900 31.700 -0.089 0.000 0.820 190 N N -0.716 117.776 118.700 -0.346 0.000 2.727 190 N HA -0.139 4.603 4.740 0.003 0.000 0.251 190 N C -0.473 174.320 175.510 -1.195 0.000 1.040 190 N CA 1.260 53.763 53.050 -0.911 0.000 0.712 190 N CB -1.638 36.438 38.487 -0.685 0.000 0.912 190 N HN 0.597 nan 8.380 nan 0.000 0.545 191 S N -0.967 114.360 115.700 -0.622 0.000 2.627 191 S HA 0.879 5.351 4.470 0.003 0.000 0.283 191 S C -0.346 174.239 174.600 -0.026 0.000 1.127 191 S CA -0.936 57.090 58.200 -0.290 0.000 0.863 191 S CB 3.423 66.525 63.200 -0.163 0.000 1.121 191 S HN 0.315 nan 8.310 nan 0.000 0.479 192 I N 0.947 121.544 120.570 0.045 0.000 2.841 192 I HA 0.599 4.771 4.170 0.003 0.000 0.298 192 I C -1.879 174.244 176.117 0.011 0.000 1.304 192 I CA -0.994 60.341 61.300 0.058 0.000 1.019 192 I CB 2.102 40.163 38.000 0.102 0.000 1.282 192 I HN 0.638 nan 8.210 nan 0.000 0.432 193 V N 7.638 127.550 119.914 -0.003 0.000 2.347 193 V HA 0.276 4.397 4.120 0.003 0.000 0.280 193 V C 0.869 176.956 176.094 -0.012 0.000 1.021 193 V CA -0.317 61.979 62.300 -0.007 0.000 0.847 193 V CB 1.324 33.140 31.823 -0.012 0.000 0.990 193 V HN 0.733 nan 8.190 nan 0.000 0.444 194 L N 2.122 123.334 121.223 -0.017 0.000 2.072 194 L HA 0.085 4.427 4.340 0.003 0.000 0.205 194 L C 0.771 177.624 176.870 -0.028 0.000 1.079 194 L CA 0.876 55.698 54.840 -0.030 0.000 0.752 194 L CB -0.024 42.011 42.059 -0.040 0.000 0.906 194 L HN 0.861 nan 8.230 nan 0.000 0.436 195 D N 0.234 120.621 120.400 -0.021 0.000 4.248 195 D HA -0.180 4.462 4.640 0.003 0.000 0.248 195 D C 1.125 177.389 176.300 -0.060 0.000 1.056 195 D CA 0.740 54.736 54.000 -0.007 0.000 1.191 195 D CB -0.172 40.639 40.800 0.019 0.000 0.870 195 D HN 0.587 nan 8.370 nan 0.000 0.410 196 Q N 1.391 121.090 119.800 -0.170 0.000 2.297 196 Q HA -0.218 4.124 4.340 0.003 0.000 0.208 196 Q C 1.184 176.998 176.000 -0.310 0.000 0.981 196 Q CA 1.355 56.999 55.803 -0.266 0.000 0.876 196 Q CB -0.312 28.210 28.738 -0.360 0.000 0.921 196 Q HN 0.708 nan 8.270 nan 0.000 0.446 197 Y N 0.641 120.945 120.300 0.007 0.000 2.516 197 Y HA 0.124 4.676 4.550 0.004 0.000 0.291 197 Y C 1.776 177.686 175.900 0.017 0.000 1.131 197 Y CA 0.626 58.732 58.100 0.010 0.000 1.281 197 Y CB 0.320 38.805 38.460 0.042 0.000 1.013 197 Y HN 0.088 nan 8.280 nan 0.000 0.554 198 R N -1.252 119.310 120.500 0.104 0.000 2.469 198 R HA 0.098 4.440 4.340 0.003 0.000 0.250 198 R C 0.100 176.410 176.300 0.016 0.000 0.909 198 R CA -0.154 55.985 56.100 0.064 0.000 1.050 198 R CB 0.252 30.581 30.300 0.048 0.000 1.256 198 R HN 0.011 nan 8.270 nan 0.000 0.550 199 N N 1.530 120.222 118.700 -0.013 0.000 2.430 199 N HA 0.090 4.832 4.740 0.003 0.000 0.265 199 N C 0.672 176.141 175.510 -0.068 0.000 1.100 199 N CA 0.156 53.182 53.050 -0.040 0.000 0.961 199 N CB 1.681 40.136 38.487 -0.053 0.000 1.075 199 N HN 0.118 nan 8.380 nan 0.000 0.478 200 A N 3.445 126.208 122.820 -0.094 0.000 2.076 200 A HA -0.081 4.241 4.320 0.003 0.000 0.220 200 A C 1.879 179.339 177.584 -0.207 0.000 1.160 200 A CA 1.710 53.633 52.037 -0.191 0.000 0.653 200 A CB -0.732 18.078 19.000 -0.317 0.000 0.801 200 A HN 0.750 nan 8.150 nan 0.000 0.455 201 G N 0.057 108.762 108.800 -0.158 0.000 2.498 201 G HA2 -0.268 3.693 3.960 0.003 0.000 0.219 201 G HA3 -0.268 3.693 3.960 0.003 0.000 0.219 201 G C 1.424 176.243 174.900 -0.135 0.000 1.119 201 G CA 1.110 46.117 45.100 -0.155 0.000 0.766 201 G HN 0.596 nan 8.290 nan 0.000 0.552 202 N N 1.570 120.210 118.700 -0.099 0.000 2.085 202 N HA -0.035 4.707 4.740 0.003 0.000 0.191 202 N C 0.108 175.614 175.510 -0.006 0.000 1.058 202 N CA 1.199 54.218 53.050 -0.053 0.000 0.849 202 N CB -0.881 37.589 38.487 -0.028 0.000 1.038 202 N HN 0.158 nan 8.380 nan 0.000 0.434 203 P HA -0.083 nan 4.420 nan 0.000 0.218 203 P C 1.739 179.039 177.300 0.000 0.000 1.149 203 P CA 0.973 64.108 63.100 0.058 0.000 0.817 203 P CB -0.040 31.646 31.700 -0.025 0.000 0.785 204 L N -0.478 120.677 121.223 -0.114 0.000 2.131 204 L HA -0.129 4.213 4.340 0.003 0.000 0.210 204 L C 2.731 179.570 176.870 -0.051 0.000 1.092 204 L CA 1.346 56.125 54.840 -0.101 0.000 0.759 204 L CB -1.041 40.876 42.059 -0.237 0.000 0.903 204 L HN -0.042 nan 8.230 nan 0.000 0.435 205 A N -0.882 121.840 122.820 -0.164 0.000 1.972 205 A HA -0.209 4.113 4.320 0.003 0.000 0.219 205 A C 2.034 179.449 177.584 -0.282 0.000 1.169 205 A CA 1.371 53.252 52.037 -0.259 0.000 0.635 205 A CB -0.575 18.194 19.000 -0.385 0.000 0.810 205 A HN 0.445 nan 8.150 nan 0.000 0.446 206 H N -3.251 115.832 119.070 0.021 0.000 2.465 206 H HA -0.006 4.551 4.556 0.003 0.000 0.289 206 H C 1.869 177.228 175.328 0.052 0.000 1.022 206 H CA 1.390 57.453 56.048 0.024 0.000 1.340 206 H CB -0.375 29.395 29.762 0.013 0.000 1.437 206 H HN 0.696 nan 8.280 nan 0.000 0.539 207 Y N 2.195 122.515 120.300 0.034 0.000 2.184 207 Y HA -0.148 4.405 4.550 0.004 0.000 0.290 207 Y C 1.687 177.595 175.900 0.014 0.000 1.129 207 Y CA 1.515 59.618 58.100 0.005 0.000 1.144 207 Y CB 0.124 38.569 38.460 -0.026 0.000 0.995 207 Y HN -0.019 nan 8.280 nan 0.000 0.513 208 D N -0.719 119.776 120.400 0.158 0.000 2.194 208 D HA 0.020 4.662 4.640 0.003 0.000 0.204 208 D C 1.860 178.144 176.300 -0.027 0.000 0.964 208 D CA 1.301 55.338 54.000 0.062 0.000 0.846 208 D CB -0.279 40.597 40.800 0.127 0.000 0.962 208 D HN 0.516 nan 8.370 nan 0.000 0.490 209 G N -0.139 108.647 108.800 -0.024 0.000 2.598 209 G HA2 -0.061 3.901 3.960 0.003 0.000 0.225 209 G HA3 -0.061 3.901 3.960 0.003 0.000 0.225 209 G C 1.491 176.382 174.900 -0.015 0.000 1.631 209 G CA 0.629 45.703 45.100 -0.043 0.000 0.821 209 G HN 0.102 nan 8.290 nan 0.000 0.610 210 T N 2.225 116.803 114.554 0.039 0.000 2.665 210 T HA -0.117 4.235 4.350 0.003 0.000 0.268 210 T C 2.681 177.406 174.700 0.041 0.000 1.035 210 T CA 2.092 64.241 62.100 0.082 0.000 1.151 210 T CB -0.511 68.490 68.868 0.221 0.000 0.862 210 T HN 0.384 nan 8.240 nan 0.000 0.438 211 A N 1.362 124.197 122.820 0.025 0.000 1.898 211 A HA 0.281 4.603 4.320 0.003 0.000 0.216 211 A C 2.680 180.242 177.584 -0.037 0.000 1.181 211 A CA 1.663 53.690 52.037 -0.018 0.000 0.620 211 A CB -1.103 17.868 19.000 -0.048 0.000 0.819 211 A HN 0.520 nan 8.150 nan 0.000 0.442 212 A N 0.040 122.823 122.820 -0.060 0.000 1.933 212 A HA -0.175 4.147 4.320 0.003 0.000 0.218 212 A C 1.881 179.482 177.584 0.029 0.000 1.175 212 A CA 1.683 53.691 52.037 -0.048 0.000 0.628 212 A CB -0.512 18.436 19.000 -0.086 0.000 0.814 212 A HN 0.652 nan 8.150 nan 0.000 0.444 213 E N -0.211 120.005 120.200 0.026 0.000 2.051 213 E HA -0.164 4.188 4.350 0.003 0.000 0.192 213 E C 1.878 178.560 176.600 0.137 0.000 0.991 213 E CA 1.350 57.811 56.400 0.101 0.000 0.799 213 E CB -0.340 29.392 29.700 0.052 0.000 0.748 213 E HN 0.691 nan 8.360 nan 0.000 0.449 214 I N 1.090 121.690 120.570 0.050 0.000 2.208 214 I HA -0.300 3.872 4.170 0.003 0.000 0.245 214 I C 2.370 178.477 176.117 -0.017 0.000 1.097 214 I CA 1.083 62.384 61.300 0.002 0.000 1.363 214 I CB -0.227 37.763 38.000 -0.016 0.000 1.051 214 I HN 0.111 nan 8.210 nan 0.000 0.413 215 L N -0.859 120.368 121.223 0.007 0.000 2.046 215 L HA -0.231 4.111 4.340 0.003 0.000 0.208 215 L C 2.478 179.356 176.870 0.014 0.000 1.077 215 L CA 1.527 56.364 54.840 -0.005 0.000 0.747 215 L CB -0.653 41.407 42.059 0.001 0.000 0.896 215 L HN 0.447 nan 8.230 nan 0.000 0.432 216 W N 1.110 122.365 121.300 -0.076 0.000 2.358 216 W HA -0.210 4.450 4.660 -0.000 0.000 0.303 216 W C 2.533 179.008 176.519 -0.074 0.000 1.208 216 W CA 1.379 58.685 57.345 -0.066 0.000 1.274 216 W CB -0.174 29.247 29.460 -0.064 0.000 1.138 216 W HN 0.102 nan 8.180 nan 0.000 0.515 217 Q N -0.122 119.528 119.800 -0.250 0.000 2.226 217 Q HA -0.117 4.225 4.340 0.003 0.000 0.204 217 Q C 1.762 177.481 176.000 -0.468 0.000 0.975 217 Q CA 1.343 56.853 55.803 -0.489 0.000 0.866 217 Q CB -0.309 28.316 28.738 -0.187 0.000 0.915 217 Q HN 0.367 nan 8.270 nan 0.000 0.440 218 L N 0.364 121.387 121.223 -0.334 0.000 2.769 218 L HA 0.101 4.443 4.340 0.003 0.000 0.240 218 L C -0.549 176.187 176.870 -0.223 0.000 1.163 218 L CA -0.283 54.386 54.840 -0.285 0.000 0.962 218 L CB 0.405 42.327 42.059 -0.229 0.000 1.258 218 L HN 0.133 nan 8.230 nan 0.000 0.513 219 D N 1.026 121.270 120.400 -0.260 0.000 2.751 219 D HA -0.242 4.400 4.640 0.003 0.000 0.233 219 D C 0.110 176.350 176.300 -0.100 0.000 1.149 219 D CA 0.909 54.800 54.000 -0.181 0.000 0.682 219 D CB -1.145 39.556 40.800 -0.164 0.000 1.068 219 D HN 0.411 nan 8.370 nan 0.000 0.429 220 N N -1.118 117.533 118.700 -0.082 0.000 2.708 220 N HA -0.232 4.510 4.740 0.003 0.000 0.251 220 N C -0.716 174.767 175.510 -0.046 0.000 1.123 220 N CA 1.392 54.413 53.050 -0.048 0.000 0.739 220 N CB -0.627 37.845 38.487 -0.026 0.000 1.113 220 N HN 0.507 nan 8.380 nan 0.000 0.561 221 K N 0.437 120.800 120.400 -0.061 0.000 2.414 221 K HA 0.609 4.931 4.320 0.003 0.000 0.251 221 K C -1.033 175.543 176.600 -0.041 0.000 1.037 221 K CA -0.457 55.803 56.287 -0.045 0.000 0.980 221 K CB 2.288 34.761 32.500 -0.045 0.000 1.280 221 K HN -0.002 nan 8.250 nan 0.000 0.451 222 V N 2.449 122.349 119.914 -0.024 0.000 2.891 222 V HA 0.194 4.316 4.120 0.003 0.000 0.304 222 V C -0.914 175.179 176.094 -0.001 0.000 1.171 222 V CA -0.455 61.839 62.300 -0.011 0.000 0.943 222 V CB 1.987 33.794 31.823 -0.027 0.000 1.037 222 V HN 0.743 nan 8.190 nan 0.000 0.427 223 D N 4.698 125.105 120.400 0.011 0.000 2.422 223 D HA 0.230 4.872 4.640 0.003 0.000 0.218 223 D C 0.218 176.517 176.300 -0.002 0.000 1.047 223 D CA 0.546 54.550 54.000 0.006 0.000 0.885 223 D CB 1.265 42.073 40.800 0.013 0.000 1.035 223 D HN 0.494 nan 8.370 nan 0.000 0.502 224 M N 1.021 120.620 119.600 -0.002 0.000 2.365 224 M HA 0.352 4.833 4.480 0.003 0.000 0.288 224 M C -2.288 173.995 176.300 -0.028 0.000 1.152 224 M CA -0.372 54.913 55.300 -0.024 0.000 0.948 224 M CB 2.690 35.279 32.600 -0.019 0.000 1.729 224 M HN -0.279 nan 8.290 nan 0.000 0.487 225 I N 4.546 125.079 120.570 -0.062 0.000 2.499 225 I HA 0.528 4.699 4.170 0.003 0.000 0.288 225 I C -1.063 174.982 176.117 -0.119 0.000 1.048 225 I CA -1.026 60.234 61.300 -0.067 0.000 1.062 225 I CB 2.191 40.155 38.000 -0.060 0.000 1.238 225 I HN 0.350 nan 8.210 nan 0.000 0.426 226 V N 6.882 126.730 119.914 -0.110 0.000 2.384 226 V HA 0.519 4.641 4.120 0.003 0.000 0.287 226 V C -0.288 175.726 176.094 -0.133 0.000 1.020 226 V CA -0.634 61.576 62.300 -0.151 0.000 0.850 226 V CB 1.921 33.672 31.823 -0.120 0.000 0.987 226 V HN 0.439 nan 8.190 nan 0.000 0.436 227 V N 3.723 123.529 119.914 -0.179 0.000 2.569 227 V HA 0.452 4.574 4.120 0.003 0.000 0.301 227 V C 0.188 176.188 176.094 -0.157 0.000 1.044 227 V CA -0.582 61.623 62.300 -0.157 0.000 0.874 227 V CB 2.150 33.868 31.823 -0.174 0.000 1.002 227 V HN 0.966 nan 8.190 nan 0.000 0.424 228 S N 3.549 119.185 115.700 -0.107 0.000 2.592 228 S HA 0.836 5.308 4.470 0.003 0.000 0.271 228 S C -0.029 174.535 174.600 -0.060 0.000 1.326 228 S CA -0.013 58.140 58.200 -0.079 0.000 1.024 228 S CB 1.724 64.874 63.200 -0.083 0.000 0.921 228 S HN 1.542 nan 8.310 nan 0.000 0.527 229 A N 1.173 123.983 122.820 -0.016 0.000 2.371 229 A HA 0.821 5.143 4.320 0.003 0.000 0.311 229 A C 0.513 178.079 177.584 -0.030 0.000 1.068 229 A CA -0.373 51.654 52.037 -0.018 0.000 0.744 229 A CB 1.367 20.397 19.000 0.049 0.000 1.239 229 A HN 1.154 nan 8.150 nan 0.000 0.435 230 G N -0.110 108.697 108.800 0.010 0.000 2.451 230 G HA2 0.238 4.200 3.960 0.003 0.000 0.188 230 G HA3 0.238 4.200 3.960 0.003 0.000 0.188 230 G C 1.287 176.372 174.900 0.309 0.000 1.512 230 G CA 1.127 46.311 45.100 0.140 0.000 0.679 230 G HN 1.157 nan 8.290 nan 0.000 0.640 231 T N -1.242 113.438 114.554 0.210 0.000 2.995 231 T HA 0.314 4.666 4.350 0.003 0.000 0.269 231 T C 1.828 176.508 174.700 -0.033 0.000 1.091 231 T CA 1.597 63.738 62.100 0.069 0.000 1.128 231 T CB -0.078 68.777 68.868 -0.021 0.000 0.891 231 T HN 1.776 nan 8.240 nan 0.000 0.492 232 A N -0.035 122.740 122.820 -0.076 0.000 3.021 232 A HA -0.105 4.217 4.320 0.003 0.000 0.257 232 A C 1.849 179.439 177.584 0.009 0.000 1.277 232 A CA 1.448 53.415 52.037 -0.116 0.000 1.012 232 A CB -2.501 16.237 19.000 -0.437 0.000 1.147 232 A HN 1.007 nan 8.150 nan 0.000 0.861 233 G N -1.168 107.638 108.800 0.011 0.000 2.446 233 G HA2 -0.076 3.886 3.960 0.003 0.000 0.217 233 G HA3 -0.076 3.886 3.960 0.003 0.000 0.217 233 G C 1.405 176.298 174.900 -0.013 0.000 1.168 233 G CA 2.182 47.317 45.100 0.058 0.000 0.771 233 G HN 0.798 nan 8.290 nan 0.000 0.551 234 T N 0.819 115.206 114.554 -0.279 0.000 2.674 234 T HA -0.058 4.294 4.350 0.003 0.000 0.265 234 T C 2.289 176.836 174.700 -0.254 0.000 1.039 234 T CA 1.014 62.714 62.100 -0.666 0.000 1.150 234 T CB -0.142 68.337 68.868 -0.649 0.000 0.864 234 T HN 0.220 nan 8.240 nan 0.000 0.427 235 I N 0.711 121.194 120.570 -0.145 0.000 2.394 235 I HA -0.160 4.012 4.170 0.003 0.000 0.251 235 I C 2.248 178.357 176.117 -0.013 0.000 1.136 235 I CA 0.929 62.177 61.300 -0.088 0.000 1.425 235 I CB 0.016 37.959 38.000 -0.095 0.000 1.079 235 I HN 0.156 nan 8.210 nan 0.000 0.425 236 S N 0.522 116.248 115.700 0.044 0.000 2.357 236 S HA -0.068 4.404 4.470 0.003 0.000 0.221 236 S C 1.954 176.538 174.600 -0.026 0.000 1.031 236 S CA 1.143 59.370 58.200 0.046 0.000 0.982 236 S CB -0.764 62.496 63.200 0.100 0.000 0.853 236 S HN 0.677 nan 8.310 nan 0.000 0.458 237 G N 2.035 110.847 108.800 0.020 0.000 2.433 237 G HA2 -0.152 3.810 3.960 0.003 0.000 0.216 237 G HA3 -0.152 3.810 3.960 0.003 0.000 0.216 237 G C 1.353 176.325 174.900 0.121 0.000 1.186 237 G CA 0.759 45.917 45.100 0.096 0.000 0.779 237 G HN 0.456 nan 8.290 nan 0.000 0.543 238 I N 1.250 121.853 120.570 0.055 0.000 2.163 238 I HA -0.130 4.042 4.170 0.003 0.000 0.243 238 I C 3.116 179.237 176.117 0.007 0.000 1.085 238 I CA 1.159 62.469 61.300 0.017 0.000 1.347 238 I CB -0.623 37.359 38.000 -0.030 0.000 1.044 238 I HN 0.271 nan 8.210 nan 0.000 0.408 239 G N 0.577 109.372 108.800 -0.008 0.000 2.418 239 G HA2 -0.229 3.733 3.960 0.003 0.000 0.217 239 G HA3 -0.229 3.733 3.960 0.003 0.000 0.217 239 G C 1.815 176.730 174.900 0.025 0.000 1.158 239 G CA 0.460 45.559 45.100 -0.002 0.000 0.771 239 G HN 0.293 nan 8.290 nan 0.000 0.545 240 R N -0.003 120.471 120.500 -0.044 0.000 2.073 240 R HA -0.057 4.285 4.340 0.003 0.000 0.234 240 R C 2.530 178.967 176.300 0.228 0.000 1.134 240 R CA 1.530 57.567 56.100 -0.104 0.000 0.952 240 R CB -0.196 29.719 30.300 -0.641 0.000 0.850 240 R HN 0.223 nan 8.270 nan 0.000 0.433 241 K N 1.042 121.555 120.400 0.189 0.000 2.025 241 K HA -0.076 4.246 4.320 0.003 0.000 0.207 241 K C 1.837 178.437 176.600 -0.001 0.000 1.049 241 K CA 1.339 57.587 56.287 -0.065 0.000 0.933 241 K CB -0.221 32.049 32.500 -0.383 0.000 0.714 241 K HN 0.025 nan 8.250 nan 0.000 0.438 242 I N 1.064 121.643 120.570 0.014 0.000 2.252 242 I HA -0.210 3.962 4.170 0.003 0.000 0.245 242 I C 1.829 177.978 176.117 0.055 0.000 1.102 242 I CA 1.196 62.505 61.300 0.015 0.000 1.385 242 I CB -0.815 37.184 38.000 -0.001 0.000 1.064 242 I HN 0.164 nan 8.210 nan 0.000 0.414 243 K N 1.042 121.504 120.400 0.104 0.000 2.147 243 K HA -0.144 4.178 4.320 0.003 0.000 0.205 243 K C 1.917 178.603 176.600 0.144 0.000 1.049 243 K CA 1.028 57.394 56.287 0.133 0.000 0.936 243 K CB -0.235 32.382 32.500 0.195 0.000 0.722 243 K HN 0.482 nan 8.250 nan 0.000 0.446 244 E N 0.519 120.830 120.200 0.184 0.000 2.047 244 E HA -0.143 4.209 4.350 0.003 0.000 0.191 244 E C 2.114 178.758 176.600 0.074 0.000 0.987 244 E CA 0.945 57.436 56.400 0.151 0.000 0.799 244 E CB 0.101 29.928 29.700 0.212 0.000 0.752 244 E HN 0.339 nan 8.360 nan 0.000 0.449 245 Q N -0.270 119.557 119.800 0.046 0.000 2.259 245 Q HA 0.058 4.400 4.340 0.003 0.000 0.201 245 Q C 0.118 176.125 176.000 0.012 0.000 0.938 245 Q CA 0.584 56.397 55.803 0.015 0.000 0.872 245 Q CB 1.297 30.028 28.738 -0.011 0.000 0.971 245 Q HN 0.047 nan 8.270 nan 0.000 0.494 246 V N 2.490 122.413 119.914 0.015 0.000 2.462 246 V HA 0.118 4.240 4.120 0.003 0.000 0.257 246 V C -2.025 174.080 176.094 0.017 0.000 0.944 246 V CA -0.761 61.544 62.300 0.009 0.000 0.903 246 V CB 1.252 33.073 31.823 -0.003 0.000 1.128 246 V HN 0.083 nan 8.190 nan 0.000 0.486 247 P HA -0.125 nan 4.420 nan 0.000 0.222 247 P C 1.616 178.929 177.300 0.022 0.000 1.147 247 P CA 1.498 64.618 63.100 0.032 0.000 0.790 247 P CB 0.252 31.972 31.700 0.034 0.000 0.780 248 S N -1.701 114.007 115.700 0.014 0.000 2.515 248 S HA -0.064 4.408 4.470 0.003 0.000 0.231 248 S C 1.134 175.737 174.600 0.005 0.000 0.987 248 S CA -0.125 58.080 58.200 0.010 0.000 0.936 248 S CB -1.569 61.635 63.200 0.007 0.000 0.766 248 S HN 0.199 nan 8.310 nan 0.000 0.528 249 C N 2.931 122.232 119.300 0.003 0.000 2.629 249 C HA 0.357 4.819 4.460 0.003 0.000 0.410 249 C C 0.520 175.501 174.990 -0.014 0.000 1.339 249 C CA -0.590 58.425 59.018 -0.006 0.000 1.810 249 C CB -0.606 27.128 27.740 -0.009 0.000 2.549 249 C HN 0.712 nan 8.230 nan 0.000 0.589 250 Q N 4.833 124.618 119.800 -0.025 0.000 2.286 250 Q HA 0.417 4.759 4.340 0.003 0.000 0.257 250 Q C -0.675 175.275 176.000 -0.083 0.000 0.941 250 Q CA -0.279 55.496 55.803 -0.046 0.000 0.912 250 Q CB 0.594 29.307 28.738 -0.042 0.000 1.192 250 Q HN 0.719 nan 8.270 nan 0.000 0.410 251 I N 5.131 125.636 120.570 -0.108 0.000 2.312 251 I HA 0.243 4.415 4.170 0.003 0.000 0.290 251 I C -0.542 175.409 176.117 -0.276 0.000 1.008 251 I CA -0.551 60.650 61.300 -0.164 0.000 1.226 251 I CB 1.206 39.126 38.000 -0.133 0.000 1.371 251 I HN 0.402 nan 8.210 nan 0.000 0.468 252 V N 5.886 125.596 119.914 -0.340 0.000 2.370 252 V HA 0.601 4.723 4.120 0.003 0.000 0.283 252 V C 0.726 176.486 176.094 -0.556 0.000 1.023 252 V CA -0.568 61.439 62.300 -0.489 0.000 0.857 252 V CB 1.528 33.011 31.823 -0.566 0.000 0.985 252 V HN 0.892 nan 8.190 nan 0.000 0.443 253 G N 3.428 111.710 108.800 -0.863 0.000 2.389 253 G HA2 0.616 4.578 3.960 0.003 0.000 0.317 253 G HA3 0.616 4.578 3.960 0.003 0.000 0.317 253 G C -1.016 173.638 174.900 -0.410 0.000 1.137 253 G CA -0.429 44.029 45.100 -1.069 0.000 0.870 253 G HN 0.568 nan 8.290 nan 0.000 0.496 254 V N 1.661 121.511 119.914 -0.106 0.000 2.531 254 V HA 0.509 4.631 4.120 0.003 0.000 0.301 254 V C -1.146 175.013 176.094 0.108 0.000 1.034 254 V CA -0.676 61.642 62.300 0.029 0.000 0.865 254 V CB 1.879 33.661 31.823 -0.069 0.000 0.995 254 V HN 0.839 nan 8.190 nan 0.000 0.424 255 D N 5.642 126.072 120.400 0.050 0.000 2.964 255 D HA 0.565 5.207 4.640 0.003 0.000 0.234 255 D C -2.930 173.197 176.300 -0.288 0.000 1.223 255 D CA -1.487 52.464 54.000 -0.080 0.000 0.889 255 D CB 3.520 44.263 40.800 -0.095 0.000 1.609 255 D HN 0.278 nan 8.370 nan 0.000 0.523 256 P HA 0.119 nan 4.420 nan 0.000 0.275 256 P C -0.544 176.466 177.300 -0.483 0.000 1.228 256 P CA -0.200 62.566 63.100 -0.557 0.000 0.786 256 P CB 0.245 31.352 31.700 -0.989 0.000 0.927 257 Y N 0.943 121.075 120.300 -0.280 0.000 2.717 257 Y HA 0.262 4.814 4.550 0.003 0.000 0.330 257 Y C 2.096 177.918 175.900 -0.130 0.000 1.217 257 Y CA 2.305 60.311 58.100 -0.157 0.000 1.506 257 Y CB -0.545 37.857 38.460 -0.096 0.000 1.268 257 Y HN 0.823 nan 8.280 nan 0.000 0.561 258 G N 1.201 110.084 108.800 0.139 0.000 2.201 258 G HA2 -0.239 3.723 3.960 0.003 0.000 0.212 258 G HA3 -0.239 3.723 3.960 0.003 0.000 0.212 258 G C 0.173 175.170 174.900 0.163 0.000 0.994 258 G CA 0.027 45.253 45.100 0.209 0.000 0.644 258 G HN 0.809 nan 8.290 nan 0.000 0.508 259 S N -0.228 115.485 115.700 0.022 0.000 2.621 259 S HA 0.687 5.158 4.470 0.003 0.000 0.302 259 S C 0.845 175.399 174.600 -0.077 0.000 1.093 259 S CA -0.058 58.121 58.200 -0.035 0.000 1.017 259 S CB 1.173 64.294 63.200 -0.131 0.000 1.077 259 S HN 1.267 nan 8.310 nan 0.000 0.517 260 I N 2.122 122.640 120.570 -0.087 0.000 3.936 260 I HA 0.386 4.558 4.170 0.003 0.000 0.330 260 I C 0.772 176.789 176.117 -0.167 0.000 1.509 260 I CA 0.349 61.592 61.300 -0.096 0.000 1.126 260 I CB -0.467 37.521 38.000 -0.020 0.000 1.115 260 I HN 0.535 nan 8.210 nan 0.000 0.424 261 L N 1.173 122.229 121.223 -0.278 0.000 2.093 261 L HA 0.204 4.546 4.340 0.003 0.000 0.208 261 L C 1.882 178.315 176.870 -0.728 0.000 1.085 261 L CA 0.715 55.312 54.840 -0.405 0.000 0.755 261 L CB -0.536 41.163 42.059 -0.599 0.000 0.904 261 L HN 0.426 nan 8.230 nan 0.000 0.435 262 A N 0.526 122.811 122.820 -0.891 0.000 2.425 262 A HA 0.397 4.719 4.320 0.003 0.000 0.242 262 A C -0.041 177.080 177.584 -0.771 0.000 1.077 262 A CA 0.075 51.332 52.037 -1.301 0.000 0.781 262 A CB 0.205 18.846 19.000 -0.599 0.000 1.020 262 A HN 0.224 nan 8.150 nan 0.000 0.494 263 R N 0.972 121.013 120.500 -0.765 0.000 2.750 263 R HA 0.599 4.941 4.340 0.003 0.000 0.281 263 R C -2.692 173.629 176.300 0.036 0.000 0.972 263 R CA -1.641 54.348 56.100 -0.184 0.000 0.912 263 R CB 1.389 31.672 30.300 -0.029 0.000 1.187 263 R HN 0.569 nan 8.270 nan 0.000 0.464 264 P HA 0.081 nan 4.420 nan 0.000 0.274 264 P C -0.133 177.150 177.300 -0.028 0.000 1.246 264 P CA -0.248 62.858 63.100 0.009 0.000 0.795 264 P CB 0.838 32.558 31.700 0.034 0.000 1.006 265 A N 1.238 124.043 122.820 -0.025 0.000 1.986 265 A HA -0.239 4.083 4.320 0.003 0.000 0.220 265 A C 1.917 179.495 177.584 -0.009 0.000 1.171 265 A CA 1.890 53.911 52.037 -0.027 0.000 0.640 265 A CB -1.260 17.734 19.000 -0.010 0.000 0.811 265 A HN 0.573 nan 8.150 nan 0.000 0.451 266 E N -0.004 120.201 120.200 0.008 0.000 2.265 266 E HA -0.099 4.253 4.350 0.003 0.000 0.196 266 E C 1.677 178.297 176.600 0.033 0.000 0.996 266 E CA 0.640 57.054 56.400 0.023 0.000 0.832 266 E CB -0.369 29.348 29.700 0.028 0.000 0.756 266 E HN 0.675 nan 8.360 nan 0.000 0.491 267 L N 0.754 121.990 121.223 0.022 0.000 2.362 267 L HA -0.113 4.229 4.340 0.003 0.000 0.219 267 L C 1.191 178.089 176.870 0.047 0.000 1.134 267 L CA 0.580 55.443 54.840 0.037 0.000 0.807 267 L CB -0.217 41.847 42.059 0.009 0.000 0.927 267 L HN 0.176 nan 8.230 nan 0.000 0.447 268 N N -0.000 118.710 118.700 0.017 0.000 2.398 268 N HA 0.007 4.748 4.740 0.003 0.000 0.188 268 N C 0.174 175.739 175.510 0.092 0.000 1.122 268 N CA 0.334 53.399 53.050 0.026 0.000 0.866 268 N CB 0.166 38.637 38.487 -0.027 0.000 0.970 268 N HN 0.301 nan 8.380 nan 0.000 0.462 269 K N 0.981 121.434 120.400 0.088 0.000 2.416 269 K HA 0.128 4.450 4.320 0.003 0.000 0.283 269 K C 0.184 176.838 176.600 0.091 0.000 1.037 269 K CA 0.536 56.868 56.287 0.074 0.000 0.995 269 K CB 0.676 33.207 32.500 0.052 0.000 0.938 269 K HN -0.108 nan 8.250 nan 0.000 0.475 270 T N 0.348 114.943 114.554 0.068 0.000 2.786 270 T HA 0.067 4.419 4.350 0.003 0.000 0.316 270 T C -0.661 174.053 174.700 0.024 0.000 1.503 270 T CA -0.773 61.346 62.100 0.032 0.000 1.019 270 T CB 1.045 69.976 68.868 0.106 0.000 1.415 270 T HN 0.696 nan 8.240 nan 0.000 0.496 271 D N 1.023 121.419 120.400 -0.007 0.000 2.360 271 D HA 0.102 4.744 4.640 0.003 0.000 0.210 271 D C 0.743 177.069 176.300 0.042 0.000 1.047 271 D CA 0.124 54.133 54.000 0.014 0.000 0.854 271 D CB -0.186 40.611 40.800 -0.005 0.000 0.936 271 D HN 0.311 nan 8.370 nan 0.000 0.514 272 V N 1.715 121.659 119.914 0.050 0.000 2.540 272 V HA -0.033 4.089 4.120 0.003 0.000 0.297 272 V C 1.266 177.453 176.094 0.154 0.000 1.024 272 V CA 0.473 62.839 62.300 0.111 0.000 1.105 272 V CB 1.221 33.128 31.823 0.140 0.000 0.938 272 V HN 0.154 nan 8.190 nan 0.000 0.482 273 Q N 3.282 123.186 119.800 0.174 0.000 2.606 273 Q HA 0.224 4.566 4.340 0.003 0.000 0.215 273 Q C 0.368 176.497 176.000 0.216 0.000 0.908 273 Q CA 0.143 56.054 55.803 0.180 0.000 0.908 273 Q CB 0.585 29.408 28.738 0.143 0.000 1.120 273 Q HN 0.647 nan 8.270 nan 0.000 0.628 274 F N 2.015 122.008 119.950 0.072 0.000 2.385 274 F HA 0.337 4.866 4.527 0.003 0.000 0.336 274 F C -0.871 175.007 175.800 0.130 0.000 1.100 274 F CA -0.960 57.045 58.000 0.008 0.000 1.116 274 F CB 0.565 39.573 39.000 0.013 0.000 1.166 274 F HN 0.006 nan 8.300 nan 0.000 0.511 275 Y N 2.069 121.890 120.300 -0.797 0.000 2.615 275 Y HA 0.509 5.061 4.550 0.003 0.000 0.341 275 Y C 0.172 175.561 175.900 -0.852 0.000 1.089 275 Y CA -1.044 56.684 58.100 -0.620 0.000 1.049 275 Y CB 0.847 39.175 38.460 -0.220 0.000 1.296 275 Y HN 0.499 nan 8.280 nan 0.000 0.470 276 E N 0.602 120.783 120.200 -0.032 0.000 2.276 276 E HA 0.033 4.385 4.350 0.003 0.000 0.193 276 E C 0.169 177.020 176.600 0.417 0.000 0.983 276 E CA 0.276 56.806 56.400 0.218 0.000 0.861 276 E CB 0.923 31.020 29.700 0.662 0.000 0.817 276 E HN 0.455 nan 8.360 nan 0.000 0.485 277 V N 2.302 122.478 119.914 0.437 0.000 2.655 277 V HA -0.046 4.076 4.120 0.003 0.000 0.300 277 V C -0.137 176.108 176.094 0.253 0.000 1.044 277 V CA 0.283 62.750 62.300 0.279 0.000 1.095 277 V CB 0.614 32.349 31.823 -0.145 0.000 0.952 277 V HN 0.042 nan 8.190 nan 0.000 0.485 278 E N 4.263 124.590 120.200 0.212 0.000 2.202 278 E HA 0.634 4.986 4.350 0.003 0.000 0.272 278 E C 0.826 177.516 176.600 0.150 0.000 0.951 278 E CA -0.011 56.512 56.400 0.206 0.000 0.813 278 E CB 1.611 31.501 29.700 0.317 0.000 1.151 278 E HN 1.056 nan 8.360 nan 0.000 0.398 279 G N 1.704 110.566 108.800 0.104 0.000 2.217 279 G HA2 -0.245 3.717 3.960 0.003 0.000 0.246 279 G HA3 -0.245 3.717 3.960 0.003 0.000 0.246 279 G C 0.195 175.107 174.900 0.020 0.000 0.990 279 G CA 0.380 45.525 45.100 0.076 0.000 0.627 279 G HN 0.532 nan 8.290 nan 0.000 0.522 280 I N -2.762 117.805 120.570 -0.005 0.000 2.785 280 I HA 0.821 4.993 4.170 0.003 0.000 0.302 280 I C 0.535 176.600 176.117 -0.087 0.000 1.069 280 I CA -0.809 60.457 61.300 -0.057 0.000 1.045 280 I CB 2.164 40.113 38.000 -0.086 0.000 1.236 280 I HN 1.704 nan 8.210 nan 0.000 0.429 281 G N 1.960 110.678 108.800 -0.137 0.000 2.722 281 G HA2 -0.105 3.857 3.960 0.003 0.000 0.686 281 G HA3 -0.105 3.857 3.960 0.003 0.000 0.686 281 G C -1.659 173.065 174.900 -0.293 0.000 1.282 281 G CA -0.639 44.376 45.100 -0.142 0.000 0.817 281 G HN 0.926 nan 8.290 nan 0.000 0.605 282 Y N -0.303 119.888 120.300 -0.181 0.000 2.638 282 Y HA 0.473 5.025 4.550 0.003 0.000 0.335 282 Y C 0.499 176.232 175.900 -0.278 0.000 1.155 282 Y CA -0.720 57.187 58.100 -0.321 0.000 1.046 282 Y CB 1.994 40.009 38.460 -0.742 0.000 1.303 282 Y HN 0.481 nan 8.280 nan 0.000 0.460 283 D N 1.100 121.503 120.400 0.005 0.000 2.339 283 D HA 0.098 4.740 4.640 0.003 0.000 0.217 283 D C -0.705 175.668 176.300 0.121 0.000 1.050 283 D CA 0.836 54.899 54.000 0.106 0.000 0.856 283 D CB 0.179 41.133 40.800 0.257 0.000 0.922 283 D HN 0.264 nan 8.370 nan 0.000 0.518 284 F N -0.989 118.902 119.950 -0.098 0.000 2.599 284 F HA 0.637 5.166 4.527 0.003 0.000 0.311 284 F C -3.011 172.743 175.800 -0.076 0.000 1.076 284 F CA -3.071 54.843 58.000 -0.143 0.000 0.937 284 F CB 1.136 39.867 39.000 -0.449 0.000 1.282 284 F HN -0.379 nan 8.300 nan 0.000 0.460 285 P HA 0.368 nan 4.420 nan 0.000 0.287 285 P C -2.787 174.658 177.300 0.241 0.000 1.307 285 P CA -1.468 61.734 63.100 0.169 0.000 0.777 285 P CB 0.883 32.734 31.700 0.251 0.000 0.883 286 P HA 0.044 nan 4.420 nan 0.000 0.269 286 P C 1.148 178.604 177.300 0.260 0.000 1.215 286 P CA 0.218 63.466 63.100 0.247 0.000 0.780 286 P CB 0.210 32.003 31.700 0.155 0.000 0.898 287 T N 0.867 115.552 114.554 0.218 0.000 2.737 287 T HA -0.129 4.223 4.350 0.003 0.000 0.269 287 T C 1.485 176.272 174.700 0.146 0.000 1.040 287 T CA 1.993 64.185 62.100 0.153 0.000 1.142 287 T CB -0.687 68.247 68.868 0.111 0.000 0.861 287 T HN 0.417 nan 8.240 nan 0.000 0.456 288 V N -1.379 118.628 119.914 0.154 0.000 3.380 288 V HA 0.223 4.345 4.120 0.003 0.000 0.268 288 V C 0.754 176.960 176.094 0.187 0.000 1.168 288 V CA 0.077 62.447 62.300 0.117 0.000 1.156 288 V CB -1.288 30.579 31.823 0.073 0.000 0.785 288 V HN 0.268 nan 8.190 nan 0.000 0.487 289 F N 3.324 123.299 119.950 0.043 0.000 2.472 289 F HA 0.487 5.016 4.527 0.003 0.000 0.364 289 F C -0.033 175.802 175.800 0.058 0.000 1.090 289 F CA -1.746 56.286 58.000 0.053 0.000 1.188 289 F CB 0.414 39.447 39.000 0.055 0.000 1.105 289 F HN 0.155 nan 8.300 nan 0.000 0.536 290 D N 5.244 125.703 120.400 0.098 0.000 2.472 290 D HA 0.115 4.757 4.640 0.003 0.000 0.234 290 D C 0.515 176.708 176.300 -0.180 0.000 1.088 290 D CA -0.379 53.567 54.000 -0.090 0.000 0.882 290 D CB 0.597 41.387 40.800 -0.016 0.000 1.037 290 D HN 0.628 nan 8.370 nan 0.000 0.520 291 D N 1.069 121.159 120.400 -0.517 0.000 2.371 291 D HA -0.161 4.481 4.640 0.003 0.000 0.221 291 D C 1.489 177.798 176.300 0.015 0.000 0.986 291 D CA 0.838 54.660 54.000 -0.296 0.000 0.899 291 D CB -0.321 40.183 40.800 -0.494 0.000 0.902 291 D HN 0.353 nan 8.370 nan 0.000 0.530 292 T N -1.842 112.725 114.554 0.022 0.000 3.035 292 T HA -0.081 4.271 4.350 0.003 0.000 0.268 292 T C 1.709 176.483 174.700 0.124 0.000 1.109 292 T CA 0.857 63.012 62.100 0.091 0.000 1.119 292 T CB -0.535 68.409 68.868 0.127 0.000 0.900 292 T HN 0.181 nan 8.240 nan 0.000 0.503 293 V N -1.013 118.972 119.914 0.117 0.000 3.596 293 V HA 0.499 4.621 4.120 0.003 0.000 0.289 293 V C 0.301 176.421 176.094 0.043 0.000 1.336 293 V CA -0.746 61.616 62.300 0.104 0.000 1.137 293 V CB -0.588 31.285 31.823 0.084 0.000 0.966 293 V HN 0.272 nan 8.190 nan 0.000 0.428 294 V N 1.496 121.436 119.914 0.043 0.000 2.398 294 V HA 0.420 4.542 4.120 0.003 0.000 0.286 294 V C 0.708 176.771 176.094 -0.052 0.000 1.026 294 V CA -0.279 61.977 62.300 -0.074 0.000 0.868 294 V CB 1.436 33.183 31.823 -0.127 0.000 0.982 294 V HN 0.317 nan 8.190 nan 0.000 0.443 295 D N 2.345 122.680 120.400 -0.108 0.000 2.162 295 D HA 0.056 4.698 4.640 0.003 0.000 0.203 295 D C 0.351 176.631 176.300 -0.033 0.000 0.967 295 D CA 1.345 55.316 54.000 -0.048 0.000 0.840 295 D CB 1.219 41.988 40.800 -0.051 0.000 0.972 295 D HN 0.349 nan 8.370 nan 0.000 0.482 296 V N -0.459 119.370 119.914 -0.141 0.000 3.098 296 V HA 0.390 4.512 4.120 0.003 0.000 0.294 296 V C -2.054 173.909 176.094 -0.218 0.000 1.351 296 V CA -0.870 61.406 62.300 -0.041 0.000 0.999 296 V CB 2.023 33.860 31.823 0.023 0.000 1.104 296 V HN -0.023 nan 8.190 nan 0.000 0.438 297 W N 2.418 123.724 121.300 0.010 0.000 2.689 297 W HA 0.788 5.450 4.660 0.004 0.000 0.340 297 W C -0.097 176.433 176.519 0.019 0.000 1.060 297 W CA -0.424 56.915 57.345 -0.011 0.000 1.218 297 W CB 2.456 31.911 29.460 -0.007 0.000 1.410 297 W HN 0.529 nan 8.180 nan 0.000 0.528 298 T N 3.751 118.452 114.554 0.245 0.000 2.824 298 T HA 0.328 4.680 4.350 0.003 0.000 0.282 298 T C -0.376 174.350 174.700 0.043 0.000 0.993 298 T CA -0.980 61.221 62.100 0.168 0.000 0.967 298 T CB 0.936 69.931 68.868 0.213 0.000 0.960 298 T HN -0.030 nan 8.240 nan 0.000 0.441 299 K N 3.537 123.877 120.400 -0.100 0.000 2.205 299 K HA 0.535 4.857 4.320 0.003 0.000 0.279 299 K C 0.077 176.440 176.600 -0.395 0.000 1.027 299 K CA -0.429 55.597 56.287 -0.435 0.000 0.932 299 K CB 1.104 33.081 32.500 -0.871 0.000 1.032 299 K HN 0.675 nan 8.250 nan 0.000 0.466 300 I N -1.932 118.377 120.570 -0.434 0.000 2.689 300 I HA 0.633 4.805 4.170 0.003 0.000 0.299 300 I C 0.288 176.296 176.117 -0.182 0.000 1.059 300 I CA -1.125 60.018 61.300 -0.263 0.000 1.055 300 I CB 2.264 40.106 38.000 -0.263 0.000 1.243 300 I HN 0.443 nan 8.210 nan 0.000 0.425 301 G N 2.155 110.930 108.800 -0.041 0.000 2.521 301 G HA2 0.249 4.211 3.960 0.003 0.000 0.323 301 G HA3 0.249 4.211 3.960 0.003 0.000 0.323 301 G C -0.013 174.759 174.900 -0.215 0.000 1.211 301 G CA -0.370 44.719 45.100 -0.018 0.000 0.979 301 G HN 0.730 nan 8.290 nan 0.000 0.490 302 D N 0.021 120.325 120.400 -0.160 0.000 2.158 302 D HA -0.180 4.462 4.640 0.003 0.000 0.197 302 D C 2.769 178.737 176.300 -0.553 0.000 0.995 302 D CA 1.912 55.689 54.000 -0.371 0.000 0.846 302 D CB -0.066 40.766 40.800 0.054 0.000 0.941 302 D HN 0.387 nan 8.370 nan 0.000 0.456 303 S N -0.027 115.563 115.700 -0.183 0.000 2.481 303 S HA -0.092 4.379 4.470 0.003 0.000 0.231 303 S C 1.236 175.673 174.600 -0.273 0.000 0.996 303 S CA 0.588 58.715 58.200 -0.121 0.000 0.942 303 S CB 0.092 63.378 63.200 0.143 0.000 0.768 303 S HN 0.041 nan 8.310 nan 0.000 0.520 304 D N 0.498 120.651 120.400 -0.411 0.000 2.355 304 D HA 0.182 4.824 4.640 0.003 0.000 0.218 304 D C 1.316 177.294 176.300 -0.536 0.000 1.004 304 D CA 0.291 53.900 54.000 -0.653 0.000 0.880 304 D CB 0.049 40.418 40.800 -0.718 0.000 0.911 304 D HN 0.477 nan 8.370 nan 0.000 0.528 305 C N -0.411 118.509 119.300 -0.634 0.000 2.742 305 C HA 0.097 4.559 4.460 0.003 0.000 0.284 305 C C 2.316 176.876 174.990 -0.717 0.000 1.481 305 C CA -0.325 58.245 59.018 -0.746 0.000 1.809 305 C CB -1.049 26.020 27.740 -1.118 0.000 1.991 305 C HN 0.144 nan 8.230 nan 0.000 0.660 306 F N 1.951 121.593 119.950 -0.514 0.000 2.113 306 F HA 0.021 4.550 4.527 0.003 0.000 0.297 306 F C -0.340 175.267 175.800 -0.322 0.000 1.103 306 F CA 1.104 58.757 58.000 -0.578 0.000 1.248 306 F CB -2.687 36.034 39.000 -0.465 0.000 0.999 306 F HN 0.182 nan 8.300 nan 0.000 0.475 307 P HA -0.185 nan 4.420 nan 0.000 0.217 307 P C 1.903 179.198 177.300 -0.009 0.000 1.150 307 P CA 1.351 64.470 63.100 0.032 0.000 0.832 307 P CB -0.093 31.642 31.700 0.058 0.000 0.787 308 M N -0.560 119.002 119.600 -0.064 0.000 2.175 308 M HA -0.066 4.416 4.480 0.003 0.000 0.264 308 M C 1.907 178.153 176.300 -0.089 0.000 1.063 308 M CA 1.719 56.990 55.300 -0.049 0.000 1.119 308 M CB -1.270 31.314 32.600 -0.025 0.000 1.377 308 M HN -0.261 nan 8.290 nan 0.000 0.415 309 S N 0.418 116.002 115.700 -0.194 0.000 2.359 309 S HA -0.129 4.343 4.470 0.003 0.000 0.224 309 S C 1.935 176.525 174.600 -0.017 0.000 1.035 309 S CA 1.158 59.232 58.200 -0.210 0.000 1.018 309 S CB -0.410 62.429 63.200 -0.602 0.000 0.876 309 S HN 0.466 nan 8.310 nan 0.000 0.448 310 R N 1.220 121.753 120.500 0.055 0.000 2.120 310 R HA 0.078 4.420 4.340 0.003 0.000 0.234 310 R C 2.322 178.667 176.300 0.074 0.000 1.123 310 R CA 0.843 57.029 56.100 0.144 0.000 0.975 310 R CB -0.464 29.946 30.300 0.182 0.000 0.866 310 R HN 0.456 nan 8.270 nan 0.000 0.446 311 R N 0.407 120.930 120.500 0.038 0.000 2.066 311 R HA -0.026 4.316 4.340 0.003 0.000 0.232 311 R C 2.494 178.802 176.300 0.013 0.000 1.131 311 R CA 1.032 57.146 56.100 0.023 0.000 0.955 311 R CB -0.462 29.845 30.300 0.010 0.000 0.851 311 R HN 0.142 nan 8.270 nan 0.000 0.432 312 L N 0.852 122.075 121.223 -0.001 0.000 2.042 312 L HA -0.229 4.113 4.340 0.003 0.000 0.210 312 L C 1.893 178.765 176.870 0.005 0.000 1.076 312 L CA 1.638 56.475 54.840 -0.006 0.000 0.749 312 L CB -0.572 41.468 42.059 -0.031 0.000 0.893 312 L HN 0.310 nan 8.230 nan 0.000 0.432 313 N N -0.318 118.392 118.700 0.017 0.000 2.043 313 N HA -0.191 4.551 4.740 0.003 0.000 0.193 313 N C 1.802 177.330 175.510 0.029 0.000 1.037 313 N CA 1.220 54.285 53.050 0.025 0.000 0.851 313 N CB -0.216 38.306 38.487 0.059 0.000 1.027 313 N HN 0.337 nan 8.380 nan 0.000 0.422 314 A N 0.775 123.616 122.820 0.035 0.000 2.030 314 A HA 0.010 4.332 4.320 0.003 0.000 0.215 314 A C 1.681 179.280 177.584 0.025 0.000 1.164 314 A CA 0.829 52.885 52.037 0.032 0.000 0.697 314 A CB 0.075 19.097 19.000 0.037 0.000 0.827 314 A HN 0.236 nan 8.150 nan 0.000 0.457 315 E N -0.812 119.400 120.200 0.021 0.000 2.431 315 E HA 0.037 4.388 4.350 0.003 0.000 0.200 315 E C 0.627 177.236 176.600 0.016 0.000 0.995 315 E CA 0.272 56.681 56.400 0.015 0.000 0.915 315 E CB 0.327 30.033 29.700 0.009 0.000 0.930 315 E HN 0.483 nan 8.360 nan 0.000 0.496 316 E N -0.515 119.698 120.200 0.022 0.000 2.606 316 E HA 0.111 4.463 4.350 0.003 0.000 0.224 316 E C 0.923 177.550 176.600 0.046 0.000 0.930 316 E CA 0.447 56.866 56.400 0.031 0.000 1.125 316 E CB 1.501 31.221 29.700 0.033 0.000 1.123 316 E HN 0.254 nan 8.360 nan 0.000 0.522 317 G N 2.253 111.078 108.800 0.041 0.000 2.160 317 G HA2 -0.287 3.675 3.960 0.003 0.000 0.251 317 G HA3 -0.287 3.675 3.960 0.003 0.000 0.251 317 G C 0.163 175.106 174.900 0.071 0.000 1.008 317 G CA 0.372 45.502 45.100 0.050 0.000 0.724 317 G HN 0.192 nan 8.290 nan 0.000 0.514 318 L N 0.516 121.771 121.223 0.054 0.000 2.255 318 L HA 0.423 4.764 4.340 0.003 0.000 0.289 318 L C 1.086 177.860 176.870 -0.160 0.000 1.046 318 L CA -0.710 54.158 54.840 0.046 0.000 0.816 318 L CB 1.178 43.286 42.059 0.082 0.000 1.197 318 L HN 0.037 nan 8.230 nan 0.000 0.427 319 L N 4.439 125.529 121.223 -0.222 0.000 2.533 319 L HA 0.140 4.482 4.340 0.003 0.000 0.239 319 L C 0.432 176.958 176.870 -0.573 0.000 1.376 319 L CA -0.440 54.251 54.840 -0.248 0.000 1.240 319 L CB -0.615 41.409 42.059 -0.058 0.000 1.487 319 L HN 0.727 nan 8.230 nan 0.000 0.419 320 C N -1.728 117.211 119.300 -0.600 0.000 2.335 320 C HA 0.901 5.363 4.460 0.003 0.000 0.363 320 C C 1.180 176.145 174.990 -0.040 0.000 1.198 320 C CA -0.702 58.000 59.018 -0.526 0.000 2.279 320 C CB 0.650 28.075 27.740 -0.525 0.000 2.334 320 C HN 0.554 nan 8.230 nan 0.000 0.559 321 G N 0.192 109.027 108.800 0.058 0.000 2.543 321 G HA2 0.482 4.444 3.960 0.003 0.000 0.267 321 G HA3 0.482 4.444 3.960 0.003 0.000 0.267 321 G C 0.928 175.672 174.900 -0.260 0.000 1.406 321 G CA 0.007 45.197 45.100 0.150 0.000 1.048 321 G HN 1.281 nan 8.290 nan 0.000 0.548 322 G N -0.274 108.202 108.800 -0.540 0.000 2.414 322 G HA2 -0.163 3.799 3.960 0.003 0.000 0.215 322 G HA3 -0.163 3.799 3.960 0.003 0.000 0.215 322 G C 2.177 176.823 174.900 -0.423 0.000 1.188 322 G CA 2.061 46.825 45.100 -0.560 0.000 0.783 322 G HN 0.989 nan 8.290 nan 0.000 0.537 323 S N 0.526 116.076 115.700 -0.251 0.000 2.419 323 S HA -0.067 4.405 4.470 0.003 0.000 0.233 323 S C 2.381 176.884 174.600 -0.163 0.000 1.016 323 S CA 1.685 59.772 58.200 -0.188 0.000 0.974 323 S CB -0.328 62.822 63.200 -0.083 0.000 0.786 323 S HN 0.207 nan 8.310 nan 0.000 0.492 324 S N 1.863 117.482 115.700 -0.136 0.000 2.368 324 S HA 0.039 4.511 4.470 0.003 0.000 0.225 324 S C 2.133 176.653 174.600 -0.134 0.000 1.030 324 S CA 1.144 59.287 58.200 -0.096 0.000 0.999 324 S CB -1.130 62.026 63.200 -0.073 0.000 0.844 324 S HN 0.776 nan 8.310 nan 0.000 0.459 325 G N 1.206 109.872 108.800 -0.223 0.000 2.418 325 G HA2 -0.054 3.908 3.960 0.003 0.000 0.217 325 G HA3 -0.054 3.908 3.960 0.003 0.000 0.217 325 G C 1.451 176.239 174.900 -0.186 0.000 1.158 325 G CA 0.915 45.880 45.100 -0.225 0.000 0.771 325 G HN 0.558 nan 8.290 nan 0.000 0.545 326 G N 1.099 109.745 108.800 -0.256 0.000 2.418 326 G HA2 0.039 4.001 3.960 0.003 0.000 0.217 326 G HA3 0.039 4.001 3.960 0.003 0.000 0.217 326 G C 2.056 176.893 174.900 -0.105 0.000 1.158 326 G CA 1.548 46.517 45.100 -0.219 0.000 0.771 326 G HN 0.643 nan 8.290 nan 0.000 0.545 327 A N 0.275 123.035 122.820 -0.101 0.000 1.902 327 A HA -0.008 4.314 4.320 0.003 0.000 0.217 327 A C 2.321 179.886 177.584 -0.033 0.000 1.181 327 A CA 2.256 54.254 52.037 -0.065 0.000 0.623 327 A CB -0.348 18.614 19.000 -0.064 0.000 0.818 327 A HN 0.414 nan 8.150 nan 0.000 0.443 328 M N -1.231 118.350 119.600 -0.032 0.000 2.175 328 M HA -0.104 4.378 4.480 0.003 0.000 0.264 328 M C 1.980 178.281 176.300 0.000 0.000 1.063 328 M CA 2.016 57.304 55.300 -0.019 0.000 1.119 328 M CB -0.623 31.959 32.600 -0.030 0.000 1.377 328 M HN 0.614 nan 8.290 nan 0.000 0.415 329 H N -0.063 118.958 119.070 -0.083 0.000 2.321 329 H HA -0.045 4.513 4.556 0.003 0.000 0.300 329 H C 1.694 177.000 175.328 -0.036 0.000 1.087 329 H CA 2.054 58.060 56.048 -0.070 0.000 1.319 329 H CB -0.156 29.546 29.762 -0.099 0.000 1.379 329 H HN 0.460 nan 8.280 nan 0.000 0.501 330 A N 0.943 123.852 122.820 0.149 0.000 1.930 330 A HA -0.013 4.309 4.320 0.003 0.000 0.217 330 A C 2.717 180.382 177.584 0.136 0.000 1.175 330 A CA 1.571 53.698 52.037 0.150 0.000 0.627 330 A CB -0.917 18.148 19.000 0.108 0.000 0.815 330 A HN 0.551 nan 8.150 nan 0.000 0.443 331 A N -0.175 122.673 122.820 0.047 0.000 1.933 331 A HA -0.025 4.297 4.320 0.003 0.000 0.218 331 A C 2.131 179.723 177.584 0.013 0.000 1.175 331 A CA 1.435 53.489 52.037 0.028 0.000 0.628 331 A CB -0.573 18.421 19.000 -0.011 0.000 0.814 331 A HN 0.470 nan 8.150 nan 0.000 0.444 332 L N -0.668 120.529 121.223 -0.042 0.000 2.083 332 L HA -0.212 4.129 4.340 0.003 0.000 0.209 332 L C 2.586 179.404 176.870 -0.087 0.000 1.083 332 L CA 1.636 56.426 54.840 -0.084 0.000 0.752 332 L CB -0.572 41.401 42.059 -0.145 0.000 0.899 332 L HN 0.476 nan 8.230 nan 0.000 0.433 333 E N -0.904 119.238 120.200 -0.096 0.000 2.051 333 E HA -0.206 4.146 4.350 0.003 0.000 0.192 333 E C 2.166 178.675 176.600 -0.152 0.000 0.991 333 E CA 1.089 57.409 56.400 -0.134 0.000 0.799 333 E CB -0.129 29.480 29.700 -0.152 0.000 0.748 333 E HN 0.574 nan 8.360 nan 0.000 0.449 334 H N -0.093 118.948 119.070 -0.049 0.000 2.395 334 H HA 0.061 4.618 4.556 0.003 0.000 0.299 334 H C 2.083 177.386 175.328 -0.041 0.000 1.070 334 H CA 1.125 57.148 56.048 -0.041 0.000 1.356 334 H CB 0.037 29.773 29.762 -0.044 0.000 1.401 334 H HN 0.163 nan 8.280 nan 0.000 0.524 335 A N 1.418 124.273 122.820 0.059 0.000 2.121 335 A HA -0.124 4.198 4.320 0.003 0.000 0.218 335 A C 2.329 179.905 177.584 -0.013 0.000 1.154 335 A CA 0.549 52.594 52.037 0.013 0.000 0.679 335 A CB -0.381 18.612 19.000 -0.013 0.000 0.795 335 A HN 0.260 nan 8.150 nan 0.000 0.458 336 R N -0.390 120.093 120.500 -0.029 0.000 2.152 336 R HA -0.091 4.251 4.340 0.003 0.000 0.232 336 R C 1.012 177.295 176.300 -0.028 0.000 1.117 336 R CA 1.048 57.125 56.100 -0.039 0.000 0.981 336 R CB -0.096 30.170 30.300 -0.056 0.000 0.870 336 R HN 0.224 nan 8.270 nan 0.000 0.451 337 K N 0.432 120.822 120.400 -0.017 0.000 2.504 337 K HA 0.094 4.416 4.320 0.003 0.000 0.195 337 K C 0.755 177.354 176.600 -0.002 0.000 1.036 337 K CA 0.438 56.720 56.287 -0.008 0.000 0.984 337 K CB -0.094 32.410 32.500 0.006 0.000 0.788 337 K HN 0.162 nan 8.250 nan 0.000 0.488 338 L N 1.077 122.297 121.223 -0.004 0.000 2.344 338 L HA 0.275 4.617 4.340 0.003 0.000 0.272 338 L C 0.336 177.200 176.870 -0.010 0.000 1.035 338 L CA -0.794 54.044 54.840 -0.004 0.000 0.807 338 L CB 1.325 43.384 42.059 -0.001 0.000 1.237 338 L HN -0.118 nan 8.230 nan 0.000 0.442 339 K N 1.154 121.550 120.400 -0.007 0.000 2.090 339 K HA 0.343 4.665 4.320 0.003 0.000 0.249 339 K C -0.535 176.058 176.600 -0.011 0.000 0.995 339 K CA -0.972 55.310 56.287 -0.009 0.000 0.914 339 K CB 0.769 33.266 32.500 -0.006 0.000 1.057 339 K HN 0.345 nan 8.250 nan 0.000 0.462 340 K N 0.514 120.906 120.400 -0.013 0.000 2.543 340 K HA -0.165 4.157 4.320 0.003 0.000 0.279 340 K C 0.966 177.561 176.600 -0.007 0.000 1.001 340 K CA 1.432 57.710 56.287 -0.014 0.000 1.088 340 K CB -0.038 32.454 32.500 -0.013 0.000 0.863 340 K HN 0.938 nan 8.250 nan 0.000 0.488 341 G N 2.059 110.856 108.800 -0.005 0.000 2.253 341 G HA2 -0.312 3.649 3.960 0.003 0.000 0.251 341 G HA3 -0.312 3.649 3.960 0.003 0.000 0.251 341 G C 0.131 175.040 174.900 0.016 0.000 0.998 341 G CA 0.068 45.171 45.100 0.006 0.000 0.621 341 G HN 0.624 nan 8.290 nan 0.000 0.524 342 Q N -0.065 119.741 119.800 0.010 0.000 2.382 342 Q HA 0.645 4.986 4.340 0.003 0.000 0.229 342 Q C 0.317 176.340 176.000 0.038 0.000 1.006 342 Q CA -0.042 55.772 55.803 0.019 0.000 0.916 342 Q CB 0.609 29.353 28.738 0.010 0.000 1.235 342 Q HN 0.441 nan 8.270 nan 0.000 0.512 343 R N 0.085 120.623 120.500 0.062 0.000 2.532 343 R HA 0.443 4.785 4.340 0.003 0.000 0.297 343 R C -1.494 174.869 176.300 0.106 0.000 0.984 343 R CA -0.472 55.710 56.100 0.137 0.000 0.884 343 R CB 1.611 32.035 30.300 0.207 0.000 1.182 343 R HN 0.554 nan 8.270 nan 0.000 0.442 344 C N 3.942 123.301 119.300 0.099 0.000 2.369 344 C HA 0.655 5.117 4.460 0.003 0.000 0.322 344 C C -0.361 174.701 174.990 0.120 0.000 1.258 344 C CA -0.358 58.698 59.018 0.063 0.000 1.487 344 C CB 0.839 28.584 27.740 0.009 0.000 2.165 344 C HN 0.625 nan 8.230 nan 0.000 0.483 345 V N 6.618 126.589 119.914 0.095 0.000 2.483 345 V HA 0.582 4.704 4.120 0.003 0.000 0.295 345 V C -0.233 175.884 176.094 0.038 0.000 1.035 345 V CA -0.366 61.996 62.300 0.103 0.000 0.896 345 V CB 1.773 33.633 31.823 0.061 0.000 0.986 345 V HN 0.731 nan 8.190 nan 0.000 0.447 346 V N 5.308 125.248 119.914 0.045 0.000 2.448 346 V HA 0.460 4.582 4.120 0.003 0.000 0.295 346 V C -0.185 175.925 176.094 0.027 0.000 1.025 346 V CA -0.692 61.617 62.300 0.014 0.000 0.859 346 V CB 1.800 33.631 31.823 0.013 0.000 0.988 346 V HN 0.577 nan 8.190 nan 0.000 0.431 347 I N 5.750 126.321 120.570 0.002 0.000 2.396 347 I HA 0.254 4.426 4.170 0.003 0.000 0.289 347 I C 0.006 176.149 176.117 0.043 0.000 1.056 347 I CA 0.024 61.334 61.300 0.017 0.000 1.365 347 I CB 0.842 38.829 38.000 -0.022 0.000 1.407 347 I HN 0.440 nan 8.210 nan 0.000 0.509 348 L N 8.956 130.243 121.223 0.108 0.000 2.297 348 L HA 0.277 4.619 4.340 0.003 0.000 0.277 348 L C -1.678 175.327 176.870 0.225 0.000 1.040 348 L CA -1.366 53.575 54.840 0.167 0.000 0.867 348 L CB 1.176 43.405 42.059 0.283 0.000 1.244 348 L HN 0.290 nan 8.230 nan 0.000 0.433 349 P HA -0.082 nan 4.420 nan 0.000 0.218 349 P C -0.351 177.074 177.300 0.209 0.000 1.152 349 P CA 1.064 64.251 63.100 0.146 0.000 0.826 349 P CB 0.217 31.972 31.700 0.090 0.000 0.790 350 D N -2.799 117.744 120.400 0.239 0.000 2.664 350 D HA 0.408 5.050 4.640 0.003 0.000 0.292 350 D C -0.092 176.364 176.300 0.261 0.000 1.214 350 D CA -0.975 53.190 54.000 0.274 0.000 0.932 350 D CB 0.385 41.329 40.800 0.239 0.000 1.420 350 D HN -0.045 nan 8.370 nan 0.000 0.471 351 G N -0.960 107.986 108.800 0.244 0.000 2.568 351 G HA2 0.478 4.440 3.960 0.003 0.000 0.293 351 G HA3 0.478 4.440 3.960 0.003 0.000 0.293 351 G C 1.133 176.153 174.900 0.200 0.000 1.347 351 G CA -0.465 44.715 45.100 0.134 0.000 1.039 351 G HN 0.693 nan 8.290 nan 0.000 0.523 352 I N -2.109 118.524 120.570 0.104 0.000 2.928 352 I HA 0.157 4.329 4.170 0.003 0.000 0.266 352 I C 2.336 178.446 176.117 -0.012 0.000 1.234 352 I CA 0.453 61.819 61.300 0.110 0.000 1.483 352 I CB -0.094 37.885 38.000 -0.036 0.000 1.097 352 I HN 0.468 nan 8.210 nan 0.000 0.455 353 R N 1.915 122.386 120.500 -0.049 0.000 2.103 353 R HA -0.188 4.154 4.340 0.003 0.000 0.242 353 R C 1.714 177.862 176.300 -0.254 0.000 1.142 353 R CA 2.168 58.197 56.100 -0.118 0.000 0.960 353 R CB -0.265 29.991 30.300 -0.073 0.000 0.858 353 R HN 0.416 nan 8.270 nan 0.000 0.439 354 N N -0.491 117.926 118.700 -0.472 0.000 2.573 354 N HA -0.128 4.614 4.740 0.003 0.000 0.187 354 N C -0.069 174.913 175.510 -0.879 0.000 1.107 354 N CA 0.948 53.542 53.050 -0.759 0.000 0.918 354 N CB 0.147 37.981 38.487 -1.088 0.000 0.966 354 N HN 0.392 nan 8.380 nan 0.000 0.448 355 Y N -1.069 119.127 120.300 -0.173 0.000 2.682 355 Y HA 0.324 4.876 4.550 0.003 0.000 0.251 355 Y C 1.440 177.059 175.900 -0.469 0.000 1.172 355 Y CA -0.420 57.478 58.100 -0.336 0.000 1.186 355 Y CB 0.046 38.300 38.460 -0.342 0.000 1.216 355 Y HN -0.126 nan 8.280 nan 0.000 0.540 356 M N -0.092 119.355 119.600 -0.255 0.000 2.267 356 M HA -0.102 4.380 4.480 0.003 0.000 0.263 356 M C 1.473 177.635 176.300 -0.230 0.000 1.063 356 M CA 1.675 56.835 55.300 -0.233 0.000 1.090 356 M CB -1.331 31.175 32.600 -0.158 0.000 1.392 356 M HN 0.389 nan 8.290 nan 0.000 0.422 357 T N -3.640 110.774 114.554 -0.233 0.000 3.174 357 T HA 0.284 4.636 4.350 0.003 0.000 0.269 357 T C 0.965 175.438 174.700 -0.379 0.000 1.017 357 T CA -0.321 61.661 62.100 -0.196 0.000 0.899 357 T CB 0.844 69.657 68.868 -0.092 0.000 1.077 357 T HN 0.232 nan 8.240 nan 0.000 0.552 358 K N 0.416 120.414 120.400 -0.670 0.000 4.485 358 K HA 0.429 4.751 4.320 0.003 0.000 0.264 358 K C 1.129 176.913 176.600 -1.360 0.000 1.023 358 K CA -0.178 55.158 56.287 -1.585 0.000 1.902 358 K CB -0.222 31.520 32.500 -1.264 0.000 3.087 358 K HN 0.142 nan 8.250 nan 0.000 0.774 359 F N 1.143 120.328 119.950 -1.274 0.000 2.333 359 F HA -0.065 4.464 4.527 0.003 0.000 0.300 359 F C 1.473 177.161 175.800 -0.187 0.000 1.083 359 F CA 0.531 58.170 58.000 -0.602 0.000 1.395 359 F CB -0.820 37.790 39.000 -0.650 0.000 1.056 359 F HN -0.109 nan 8.300 nan 0.000 0.529 360 V N 0.023 119.384 119.914 -0.923 0.000 2.626 360 V HA -0.182 3.940 4.120 0.003 0.000 0.252 360 V C 1.520 177.503 176.094 -0.185 0.000 1.067 360 V CA 1.473 63.448 62.300 -0.542 0.000 1.081 360 V CB -0.939 30.555 31.823 -0.548 0.000 0.686 360 V HN 0.494 nan 8.190 nan 0.000 0.468 361 S N 0.181 115.801 115.700 -0.134 0.000 2.474 361 S HA 0.062 4.534 4.470 0.003 0.000 0.276 361 S C 0.931 175.626 174.600 0.158 0.000 1.227 361 S CA -0.664 57.553 58.200 0.028 0.000 1.050 361 S CB 0.624 63.858 63.200 0.058 0.000 0.939 361 S HN 0.392 nan 8.310 nan 0.000 0.490 362 D N 4.805 125.291 120.400 0.144 0.000 2.149 362 D HA -0.115 4.527 4.640 0.003 0.000 0.198 362 D C 1.483 177.905 176.300 0.203 0.000 0.990 362 D CA 1.507 55.615 54.000 0.180 0.000 0.839 362 D CB -0.322 40.563 40.800 0.141 0.000 0.948 362 D HN 0.690 nan 8.370 nan 0.000 0.460 363 N N -0.253 118.557 118.700 0.184 0.000 2.104 363 N HA -0.149 4.593 4.740 0.003 0.000 0.190 363 N C 1.470 177.099 175.510 0.199 0.000 1.024 363 N CA 0.912 54.062 53.050 0.166 0.000 0.853 363 N CB -0.434 38.137 38.487 0.140 0.000 1.008 363 N HN 0.334 nan 8.380 nan 0.000 0.424 364 W N 1.130 122.462 121.300 0.052 0.000 2.358 364 W HA -0.064 4.598 4.660 0.004 0.000 0.303 364 W C 1.870 178.452 176.519 0.106 0.000 1.208 364 W CA 1.168 58.548 57.345 0.058 0.000 1.274 364 W CB -0.005 29.479 29.460 0.040 0.000 1.138 364 W HN -0.030 nan 8.180 nan 0.000 0.515 365 M N 0.254 120.155 119.600 0.500 0.000 2.117 365 M HA -0.177 4.304 4.480 0.003 0.000 0.262 365 M C 1.788 178.185 176.300 0.163 0.000 1.065 365 M CA 1.838 57.408 55.300 0.451 0.000 1.114 365 M CB -1.490 31.390 32.600 0.467 0.000 1.361 365 M HN 0.135 nan 8.290 nan 0.000 0.408 366 E N 0.560 120.831 120.200 0.118 0.000 2.106 366 E HA -0.104 4.248 4.350 0.003 0.000 0.192 366 E C 2.090 178.645 176.600 -0.076 0.000 0.984 366 E CA 1.183 57.607 56.400 0.040 0.000 0.806 366 E CB -0.187 29.559 29.700 0.078 0.000 0.750 366 E HN 0.503 nan 8.360 nan 0.000 0.458 367 A N 1.188 123.940 122.820 -0.114 0.000 1.986 367 A HA -0.184 4.138 4.320 0.003 0.000 0.220 367 A C 1.873 179.270 177.584 -0.312 0.000 1.171 367 A CA 1.384 53.302 52.037 -0.198 0.000 0.640 367 A CB -0.249 18.620 19.000 -0.217 0.000 0.811 367 A HN 0.070 nan 8.150 nan 0.000 0.451 368 R N -1.227 118.996 120.500 -0.461 0.000 2.468 368 R HA 0.147 4.489 4.340 0.003 0.000 0.280 368 R C -0.255 175.548 176.300 -0.829 0.000 0.963 368 R CA 0.076 55.743 56.100 -0.721 0.000 1.083 368 R CB 0.250 29.918 30.300 -1.053 0.000 1.200 368 R HN 0.465 nan 8.270 nan 0.000 0.541 369 N N 0.045 118.480 118.700 -0.442 0.000 2.747 369 N HA -0.200 4.542 4.740 0.003 0.000 0.249 369 N C -0.335 175.068 175.510 -0.178 0.000 1.107 369 N CA 0.923 53.815 53.050 -0.264 0.000 0.707 369 N CB -1.312 37.042 38.487 -0.223 0.000 1.054 369 N HN 0.203 nan 8.380 nan 0.000 0.555 370 F N 0.222 120.202 119.950 0.050 0.000 2.754 370 F HA 0.265 4.794 4.527 0.004 0.000 0.297 370 F C 1.356 177.221 175.800 0.109 0.000 1.122 370 F CA 0.443 58.507 58.000 0.106 0.000 1.400 370 F CB 0.357 39.477 39.000 0.201 0.000 1.117 370 F HN -0.012 nan 8.300 nan 0.000 0.587 371 K N 0.309 120.847 120.400 0.230 0.000 2.527 371 K HA 0.311 4.633 4.320 0.003 0.000 0.260 371 K C -1.277 175.393 176.600 0.117 0.000 0.937 371 K CA -0.646 55.746 56.287 0.175 0.000 0.826 371 K CB 2.060 34.680 32.500 0.199 0.000 1.359 371 K HN -0.153 nan 8.250 nan 0.000 0.434 372 E N 3.433 123.697 120.200 0.105 0.000 2.283 372 E HA 0.305 4.657 4.350 0.003 0.000 0.278 372 E C -2.397 174.283 176.600 0.133 0.000 1.027 372 E CA -1.999 54.461 56.400 0.099 0.000 0.843 372 E CB 1.018 30.769 29.700 0.085 0.000 1.062 372 E HN 0.241 nan 8.360 nan 0.000 0.401 373 P HA 0.056 nan 4.420 nan 0.000 0.269 373 P C -1.160 176.323 177.300 0.305 0.000 1.215 373 P CA -0.243 63.036 63.100 0.298 0.000 0.780 373 P CB 0.702 32.621 31.700 0.365 0.000 0.898 374 V N 2.651 122.704 119.914 0.232 0.000 2.443 374 V HA 0.242 4.364 4.120 0.003 0.000 0.293 374 V C 0.319 176.115 176.094 -0.498 0.000 1.021 374 V CA -0.525 61.734 62.300 -0.068 0.000 0.848 374 V CB 1.406 33.185 31.823 -0.073 0.000 0.998 374 V HN 0.446 nan 8.190 nan 0.000 0.424 375 N N 3.463 121.602 118.700 -0.936 0.000 3.245 375 N HA 0.110 4.852 4.740 0.003 0.000 0.296 375 N C 1.211 176.198 175.510 -0.872 0.000 1.254 375 N CA 0.113 52.213 53.050 -1.583 0.000 1.190 375 N CB 0.166 37.548 38.487 -1.843 0.000 1.460 375 N HN 0.694 nan 8.380 nan 0.000 0.538 376 E N -0.129 119.649 120.200 -0.704 0.000 2.097 376 E HA -0.234 4.118 4.350 0.003 0.000 0.196 376 E C 0.343 176.572 176.600 -0.619 0.000 1.000 376 E CA 1.431 57.469 56.400 -0.604 0.000 0.804 376 E CB -0.087 29.188 29.700 -0.708 0.000 0.740 376 E HN 0.751 nan 8.360 nan 0.000 0.454 377 H N -1.373 117.376 119.070 -0.535 0.000 2.539 377 H HA 0.184 4.742 4.556 0.003 0.000 0.267 377 H C 0.935 175.927 175.328 -0.559 0.000 0.982 377 H CA 0.108 55.832 56.048 -0.541 0.000 1.146 377 H CB 0.719 30.072 29.762 -0.683 0.000 1.382 377 H HN 0.288 nan 8.280 nan 0.000 0.577 378 G N 1.341 109.851 108.800 -0.483 0.000 2.249 378 G HA2 -0.348 3.614 3.960 0.003 0.000 0.273 378 G HA3 -0.348 3.614 3.960 0.003 0.000 0.273 378 G C -0.528 174.206 174.900 -0.276 0.000 1.036 378 G CA -0.021 44.877 45.100 -0.335 0.000 0.824 378 G HN 0.637 nan 8.290 nan 0.000 0.504 379 H N -0.537 118.323 119.070 -0.350 0.000 3.094 379 H HA 0.084 4.642 4.556 0.003 0.000 0.320 379 H C 1.779 176.799 175.328 -0.514 0.000 1.000 379 H CA 0.188 55.904 56.048 -0.553 0.000 1.413 379 H CB 0.431 29.475 29.762 -1.197 0.000 1.405 379 H HN 0.587 nan 8.280 nan 0.000 0.586 380 W N 5.300 126.552 121.300 -0.080 0.000 2.374 380 W HA -0.161 4.501 4.660 0.003 0.000 0.288 380 W C 0.878 177.476 176.519 0.131 0.000 1.218 380 W CA 0.571 57.942 57.345 0.044 0.000 1.245 380 W CB -0.647 28.891 29.460 0.129 0.000 1.126 380 W HN 0.761 nan 8.180 nan 0.000 0.545 381 W N -0.792 120.122 121.300 -0.642 0.000 3.139 381 W HA 0.082 4.744 4.660 0.003 0.000 0.260 381 W C 1.982 178.454 176.519 -0.077 0.000 1.312 381 W CA -0.385 56.605 57.345 -0.592 0.000 1.606 381 W CB -1.755 26.992 29.460 -1.187 0.000 1.118 381 W HN -0.068 nan 8.180 nan 0.000 0.675 382 W N 2.671 123.658 121.300 -0.522 0.000 2.335 382 W HA -0.184 4.478 4.660 0.003 0.000 0.311 382 W C 1.030 177.517 176.519 -0.054 0.000 1.213 382 W CA 2.290 59.421 57.345 -0.357 0.000 1.274 382 W CB -0.615 28.550 29.460 -0.491 0.000 1.148 382 W HN -0.176 nan 8.180 nan 0.000 0.498 383 S N 0.750 116.586 115.700 0.225 0.000 2.577 383 S HA 0.178 4.650 4.470 0.003 0.000 0.219 383 S C 0.634 175.302 174.600 0.114 0.000 0.962 383 S CA -0.301 58.001 58.200 0.171 0.000 0.921 383 S CB -0.194 63.114 63.200 0.180 0.000 0.789 383 S HN -0.010 nan 8.310 nan 0.000 0.497 384 L N 2.047 123.349 121.223 0.131 0.000 2.439 384 L HA 0.339 4.681 4.340 0.003 0.000 0.269 384 L C 0.753 177.637 176.870 0.023 0.000 1.179 384 L CA -0.715 54.194 54.840 0.116 0.000 0.828 384 L CB 0.196 42.371 42.059 0.193 0.000 1.106 384 L HN 0.141 nan 8.230 nan 0.000 0.467 385 A N 3.076 125.902 122.820 0.010 0.000 2.407 385 A HA 0.250 4.572 4.320 0.003 0.000 0.248 385 A C 1.179 178.708 177.584 -0.091 0.000 1.082 385 A CA -0.287 51.729 52.037 -0.036 0.000 0.785 385 A CB 0.141 19.130 19.000 -0.019 0.000 1.020 385 A HN 0.814 nan 8.150 nan 0.000 0.489 386 I N 1.550 122.050 120.570 -0.116 0.000 2.315 386 I HA -0.340 3.832 4.170 0.003 0.000 0.251 386 I C 2.740 178.769 176.117 -0.147 0.000 1.125 386 I CA 1.638 62.842 61.300 -0.159 0.000 1.392 386 I CB -0.352 37.565 38.000 -0.138 0.000 1.065 386 I HN 0.760 nan 8.210 nan 0.000 0.424 387 A N 0.500 123.264 122.820 -0.094 0.000 2.032 387 A HA -0.250 4.072 4.320 0.003 0.000 0.221 387 A C 2.133 179.678 177.584 -0.065 0.000 1.165 387 A CA 1.799 53.796 52.037 -0.067 0.000 0.645 387 A CB -0.594 18.384 19.000 -0.038 0.000 0.807 387 A HN 0.538 nan 8.150 nan 0.000 0.453 388 E N -0.316 119.835 120.200 -0.081 0.000 2.347 388 E HA -0.019 4.333 4.350 0.003 0.000 0.196 388 E C 1.541 178.073 176.600 -0.114 0.000 1.008 388 E CA 0.385 56.761 56.400 -0.040 0.000 0.852 388 E CB -0.217 29.501 29.700 0.029 0.000 0.783 388 E HN 0.674 nan 8.360 nan 0.000 0.505 389 L N 0.921 121.971 121.223 -0.287 0.000 2.275 389 L HA -0.098 4.244 4.340 0.003 0.000 0.215 389 L C 0.307 177.137 176.870 -0.068 0.000 1.119 389 L CA 0.568 55.227 54.840 -0.301 0.000 0.790 389 L CB -0.564 41.290 42.059 -0.342 0.000 0.919 389 L HN 0.108 nan 8.230 nan 0.000 0.443 390 E N 0.945 121.116 120.200 -0.048 0.000 2.183 390 E HA -0.224 4.128 4.350 0.003 0.000 0.196 390 E C -0.339 176.250 176.600 -0.019 0.000 1.364 390 E CA -0.052 56.339 56.400 -0.015 0.000 0.700 390 E CB -1.729 27.984 29.700 0.021 0.000 1.106 390 E HN 0.445 nan 8.360 nan 0.000 0.347 391 L N 1.407 122.603 121.223 -0.045 0.000 2.456 391 L HA 0.199 4.541 4.340 0.003 0.000 0.272 391 L C -0.902 175.951 176.870 -0.029 0.000 1.189 391 L CA -1.555 53.261 54.840 -0.040 0.000 0.846 391 L CB -0.354 41.669 42.059 -0.061 0.000 1.111 391 L HN 0.073 nan 8.230 nan 0.000 0.475 392 P HA 0.131 nan 4.420 nan 0.000 0.272 392 P C -0.636 176.647 177.300 -0.029 0.000 1.223 392 P CA -0.532 62.556 63.100 -0.019 0.000 0.784 392 P CB 0.696 32.388 31.700 -0.013 0.000 0.923 393 A N 3.671 126.474 122.820 -0.028 0.000 2.483 393 A HA 0.326 4.648 4.320 0.003 0.000 0.238 393 A C -1.983 175.576 177.584 -0.043 0.000 1.070 393 A CA -0.905 51.112 52.037 -0.034 0.000 0.770 393 A CB -1.468 17.515 19.000 -0.030 0.000 1.008 393 A HN 0.415 nan 8.150 nan 0.000 0.497 394 P HA 0.158 nan 4.420 nan 0.000 0.267 394 P C -1.890 175.362 177.300 -0.080 0.000 1.205 394 P CA -0.923 62.136 63.100 -0.068 0.000 0.765 394 P CB 0.305 31.964 31.700 -0.069 0.000 0.828 395 P HA 0.016 nan 4.420 nan 0.000 0.230 395 P C -0.244 176.946 177.300 -0.183 0.000 1.168 395 P CA 0.769 63.799 63.100 -0.117 0.000 0.793 395 P CB 0.646 32.282 31.700 -0.107 0.000 0.851 396 V N 1.825 121.592 119.914 -0.244 0.000 2.443 396 V HA 0.339 4.461 4.120 0.003 0.000 0.293 396 V C -0.042 175.974 176.094 -0.130 0.000 1.021 396 V CA -0.592 61.575 62.300 -0.222 0.000 0.848 396 V CB 2.027 33.624 31.823 -0.376 0.000 0.998 396 V HN -0.125 nan 8.190 nan 0.000 0.424 397 I N 5.690 126.209 120.570 -0.085 0.000 2.355 397 I HA 0.399 4.571 4.170 0.003 0.000 0.288 397 I C -0.186 175.904 176.117 -0.046 0.000 0.999 397 I CA -0.456 60.808 61.300 -0.061 0.000 1.163 397 I CB 1.651 39.621 38.000 -0.050 0.000 1.316 397 I HN 0.358 nan 8.210 nan 0.000 0.454 398 L N 6.839 128.038 121.223 -0.040 0.000 2.416 398 L HA 0.249 4.590 4.340 0.003 0.000 0.272 398 L C 0.387 177.242 176.870 -0.024 0.000 1.161 398 L CA -0.279 54.544 54.840 -0.028 0.000 0.845 398 L CB 0.316 42.361 42.059 -0.024 0.000 1.119 398 L HN 0.489 nan 8.230 nan 0.000 0.464 399 K N 1.319 121.708 120.400 -0.019 0.000 2.095 399 K HA 0.180 4.502 4.320 0.003 0.000 0.252 399 K C 0.896 177.487 176.600 -0.015 0.000 0.977 399 K CA -0.409 55.868 56.287 -0.017 0.000 0.900 399 K CB 1.618 34.109 32.500 -0.014 0.000 1.060 399 K HN 0.455 nan 8.250 nan 0.000 0.449 400 S N 1.287 116.978 115.700 -0.015 0.000 2.441 400 S HA -0.168 4.304 4.470 0.003 0.000 0.242 400 S C 0.923 175.517 174.600 -0.010 0.000 1.018 400 S CA 1.971 60.163 58.200 -0.014 0.000 0.988 400 S CB -0.184 63.008 63.200 -0.014 0.000 0.778 400 S HN 0.620 nan 8.310 nan 0.000 0.498 401 D N 0.130 120.524 120.400 -0.009 0.000 2.369 401 D HA 0.269 4.911 4.640 0.003 0.000 0.211 401 D C 0.499 176.797 176.300 -0.005 0.000 1.077 401 D CA 0.052 54.049 54.000 -0.006 0.000 0.842 401 D CB -0.349 40.447 40.800 -0.006 0.000 0.947 401 D HN 0.290 nan 8.370 nan 0.000 0.509 402 A N 1.170 123.987 122.820 -0.005 0.000 2.483 402 A HA 0.435 4.757 4.320 0.003 0.000 0.238 402 A C 0.913 178.496 177.584 -0.001 0.000 1.070 402 A CA 0.158 52.193 52.037 -0.003 0.000 0.770 402 A CB 0.014 19.012 19.000 -0.004 0.000 1.008 402 A HN 0.344 nan 8.150 nan 0.000 0.497 403 T N -0.835 113.719 114.554 0.001 0.000 2.881 403 T HA 0.384 4.736 4.350 0.003 0.000 0.278 403 T C 1.171 175.873 174.700 0.003 0.000 0.982 403 T CA -0.145 61.956 62.100 0.002 0.000 0.989 403 T CB 0.915 69.785 68.868 0.003 0.000 1.058 403 T HN 0.425 nan 8.240 nan 0.000 0.529 404 V N 2.010 121.926 119.914 0.003 0.000 2.287 404 V HA -0.045 4.077 4.120 0.003 0.000 0.248 404 V C 2.925 179.022 176.094 0.005 0.000 1.053 404 V CA 2.481 64.783 62.300 0.004 0.000 1.027 404 V CB -1.542 30.283 31.823 0.004 0.000 0.646 404 V HN 1.123 nan 8.190 nan 0.000 0.447 405 G N -0.802 108.001 108.800 0.005 0.000 2.442 405 G HA2 -0.249 3.713 3.960 0.003 0.000 0.219 405 G HA3 -0.249 3.713 3.960 0.003 0.000 0.219 405 G C 1.461 176.366 174.900 0.009 0.000 1.141 405 G CA 0.931 46.034 45.100 0.006 0.000 0.763 405 G HN 0.577 nan 8.290 nan 0.000 0.554 406 E N 0.393 120.599 120.200 0.009 0.000 2.077 406 E HA -0.019 4.332 4.350 0.003 0.000 0.193 406 E C 2.916 179.526 176.600 0.017 0.000 0.989 406 E CA 0.833 57.240 56.400 0.012 0.000 0.800 406 E CB -0.166 29.539 29.700 0.009 0.000 0.746 406 E HN 0.418 nan 8.360 nan 0.000 0.452 407 A N 0.955 123.782 122.820 0.012 0.000 1.898 407 A HA -0.147 4.175 4.320 0.003 0.000 0.216 407 A C 2.159 179.754 177.584 0.019 0.000 1.181 407 A CA 1.004 53.048 52.037 0.012 0.000 0.620 407 A CB -0.517 18.486 19.000 0.005 0.000 0.819 407 A HN 0.138 nan 8.150 nan 0.000 0.442 408 I N -0.226 120.354 120.570 0.015 0.000 2.286 408 I HA -0.257 3.915 4.170 0.003 0.000 0.248 408 I C 2.908 179.038 176.117 0.021 0.000 1.115 408 I CA 0.969 62.279 61.300 0.016 0.000 1.392 408 I CB -0.254 37.752 38.000 0.010 0.000 1.065 408 I HN 0.356 nan 8.210 nan 0.000 0.418 409 A N 0.787 123.620 122.820 0.021 0.000 1.930 409 A HA -0.118 4.204 4.320 0.003 0.000 0.217 409 A C 2.272 179.880 177.584 0.039 0.000 1.175 409 A CA 1.287 53.337 52.037 0.021 0.000 0.627 409 A CB -0.700 18.310 19.000 0.016 0.000 0.815 409 A HN 0.369 nan 8.150 nan 0.000 0.443 410 L N -1.254 120.010 121.223 0.067 0.000 2.109 410 L HA -0.141 4.201 4.340 0.003 0.000 0.207 410 L C 2.825 179.796 176.870 0.168 0.000 1.086 410 L CA 1.196 56.127 54.840 0.152 0.000 0.760 410 L CB -0.405 41.728 42.059 0.123 0.000 0.910 410 L HN 0.400 nan 8.230 nan 0.000 0.437 411 M N -0.478 119.173 119.600 0.085 0.000 2.132 411 M HA -0.230 4.252 4.480 0.003 0.000 0.263 411 M C 2.389 178.724 176.300 0.057 0.000 1.065 411 M CA 1.661 57.003 55.300 0.069 0.000 1.122 411 M CB -0.321 32.300 32.600 0.035 0.000 1.365 411 M HN 0.125 nan 8.290 nan 0.000 0.411 412 K N 0.984 121.404 120.400 0.033 0.000 2.032 412 K HA -0.243 4.079 4.320 0.003 0.000 0.209 412 K C 2.044 178.636 176.600 -0.013 0.000 1.048 412 K CA 1.788 58.081 56.287 0.010 0.000 0.927 412 K CB -0.097 32.403 32.500 0.001 0.000 0.712 412 K HN 0.140 nan 8.250 nan 0.000 0.441 413 K N -0.449 119.928 120.400 -0.037 0.000 2.057 413 K HA -0.159 4.163 4.320 0.003 0.000 0.207 413 K C 1.656 178.114 176.600 -0.236 0.000 1.049 413 K CA 1.505 57.698 56.287 -0.155 0.000 0.931 413 K CB -0.034 32.331 32.500 -0.226 0.000 0.714 413 K HN 0.353 nan 8.250 nan 0.000 0.440 414 H N 0.216 119.282 119.070 -0.006 0.000 2.539 414 H HA 0.184 4.742 4.556 0.003 0.000 0.269 414 H C -0.149 175.175 175.328 -0.007 0.000 0.980 414 H CA 0.334 56.378 56.048 -0.007 0.000 1.152 414 H CB 0.382 30.139 29.762 -0.008 0.000 1.407 414 H HN 0.174 nan 8.280 nan 0.000 0.564 415 R N 0.262 120.803 120.500 0.068 0.000 3.267 415 R HA -0.130 4.212 4.340 0.003 0.000 0.254 415 R C -0.550 175.777 176.300 0.045 0.000 0.993 415 R CA 0.561 56.685 56.100 0.039 0.000 0.670 415 R CB -2.145 28.168 30.300 0.021 0.000 1.125 415 R HN 0.166 nan 8.270 nan 0.000 0.434 416 V N -4.117 115.828 119.914 0.052 0.000 3.078 416 V HA 0.550 4.672 4.120 0.003 0.000 0.311 416 V C 0.245 176.351 176.094 0.020 0.000 1.138 416 V CA -0.841 61.478 62.300 0.031 0.000 1.007 416 V CB 2.529 34.368 31.823 0.026 0.000 1.045 416 V HN -0.030 nan 8.190 nan 0.000 0.432 417 D N 0.346 120.751 120.400 0.008 0.000 2.398 417 D HA 0.257 4.899 4.640 0.003 0.000 0.210 417 D C 0.190 176.489 176.300 -0.001 0.000 1.094 417 D CA 0.538 54.541 54.000 0.004 0.000 0.839 417 D CB 0.669 41.470 40.800 0.002 0.000 0.963 417 D HN 0.726 nan 8.370 nan 0.000 0.506 418 Q N 0.275 120.071 119.800 -0.006 0.000 2.377 418 Q HA 0.544 4.886 4.340 0.003 0.000 0.279 418 Q C -1.011 174.976 176.000 -0.022 0.000 1.049 418 Q CA -0.572 55.222 55.803 -0.014 0.000 0.825 418 Q CB 3.092 31.819 28.738 -0.018 0.000 1.401 418 Q HN -0.035 nan 8.270 nan 0.000 0.404 419 L N 2.301 123.508 121.223 -0.026 0.000 2.431 419 L HA 0.551 4.893 4.340 0.003 0.000 0.266 419 L C -2.467 174.380 176.870 -0.038 0.000 0.978 419 L CA -2.098 52.719 54.840 -0.038 0.000 0.822 419 L CB 2.591 44.629 42.059 -0.036 0.000 1.310 419 L HN 0.357 nan 8.230 nan 0.000 0.409 420 P HA 0.203 nan 4.420 nan 0.000 0.274 420 P C -1.085 176.190 177.300 -0.040 0.000 1.231 420 P CA -0.277 62.797 63.100 -0.044 0.000 0.790 420 P CB 1.596 33.267 31.700 -0.049 0.000 0.951 421 V N 2.294 122.185 119.914 -0.037 0.000 2.588 421 V HA 0.447 4.568 4.120 0.003 0.000 0.304 421 V C 0.380 176.454 176.094 -0.033 0.000 1.042 421 V CA -0.827 61.453 62.300 -0.033 0.000 0.877 421 V CB 1.939 33.745 31.823 -0.029 0.000 0.996 421 V HN 0.514 nan 8.190 nan 0.000 0.425 422 V N 0.255 120.151 119.914 -0.030 0.000 2.769 422 V HA 0.668 4.790 4.120 0.003 0.000 0.312 422 V C -0.392 175.688 176.094 -0.024 0.000 1.061 422 V CA -0.876 61.407 62.300 -0.029 0.000 0.931 422 V CB 1.862 33.668 31.823 -0.028 0.000 1.010 422 V HN 0.842 nan 8.190 nan 0.000 0.433 423 D N 2.657 123.043 120.400 -0.023 0.000 2.458 423 D HA 0.101 4.743 4.640 0.003 0.000 0.243 423 D C 1.443 177.733 176.300 -0.017 0.000 1.146 423 D CA 0.684 54.672 54.000 -0.020 0.000 0.877 423 D CB 1.326 42.115 40.800 -0.019 0.000 1.176 423 D HN 0.840 nan 8.370 nan 0.000 0.461 424 Q N 2.037 121.828 119.800 -0.015 0.000 2.291 424 Q HA -0.161 4.181 4.340 0.003 0.000 0.206 424 Q C 0.279 176.272 176.000 -0.012 0.000 0.976 424 Q CA 1.102 56.898 55.803 -0.013 0.000 0.875 424 Q CB 0.251 28.982 28.738 -0.011 0.000 0.927 424 Q HN 0.496 nan 8.270 nan 0.000 0.450 425 D N 1.293 121.685 120.400 -0.013 0.000 2.431 425 D HA -0.061 4.581 4.640 0.003 0.000 0.235 425 D C 0.777 177.070 176.300 -0.012 0.000 0.980 425 D CA 1.309 55.303 54.000 -0.012 0.000 0.912 425 D CB 0.219 41.012 40.800 -0.011 0.000 1.056 425 D HN 0.550 nan 8.370 nan 0.000 0.494 426 D N -1.280 119.112 120.400 -0.013 0.000 2.469 426 D HA 0.167 4.809 4.640 0.003 0.000 0.213 426 D C 1.474 177.765 176.300 -0.015 0.000 1.135 426 D CA 0.532 54.524 54.000 -0.014 0.000 0.834 426 D CB 0.287 41.079 40.800 -0.013 0.000 1.009 426 D HN 0.150 nan 8.370 nan 0.000 0.507 427 G N 0.825 109.615 108.800 -0.017 0.000 2.155 427 G HA2 -0.301 3.661 3.960 0.003 0.000 0.257 427 G HA3 -0.301 3.661 3.960 0.003 0.000 0.257 427 G C 0.439 175.326 174.900 -0.022 0.000 0.983 427 G CA 0.600 45.689 45.100 -0.019 0.000 0.676 427 G HN 0.874 nan 8.290 nan 0.000 0.528 428 S N -1.017 114.669 115.700 -0.022 0.000 2.579 428 S HA 0.560 5.032 4.470 0.003 0.000 0.275 428 S C 0.499 175.081 174.600 -0.030 0.000 1.345 428 S CA -0.201 57.983 58.200 -0.026 0.000 1.031 428 S CB 2.188 65.373 63.200 -0.025 0.000 0.892 428 S HN 1.024 nan 8.310 nan 0.000 0.529 429 V N 3.612 123.506 119.914 -0.034 0.000 2.470 429 V HA 0.137 4.259 4.120 0.003 0.000 0.276 429 V C 0.992 177.060 176.094 -0.043 0.000 1.040 429 V CA -0.145 62.132 62.300 -0.039 0.000 1.008 429 V CB 0.234 32.032 31.823 -0.043 0.000 0.990 429 V HN 0.907 nan 8.190 nan 0.000 0.477 430 L N 3.894 125.092 121.223 -0.042 0.000 2.357 430 L HA 0.505 4.847 4.340 0.003 0.000 0.211 430 L C 1.219 178.057 176.870 -0.053 0.000 1.075 430 L CA 0.936 55.749 54.840 -0.045 0.000 0.830 430 L CB 0.025 42.061 42.059 -0.037 0.000 0.996 430 L HN 0.896 nan 8.230 nan 0.000 0.467 431 G N -0.531 108.239 108.800 -0.049 0.000 2.403 431 G HA2 0.179 4.141 3.960 0.003 0.000 0.223 431 G HA3 0.179 4.141 3.960 0.003 0.000 0.223 431 G C -1.734 173.141 174.900 -0.042 0.000 1.287 431 G CA -0.441 44.629 45.100 -0.050 0.000 0.982 431 G HN -0.257 nan 8.290 nan 0.000 0.471 432 V N -0.187 119.705 119.914 -0.037 0.000 2.789 432 V HA 0.682 4.804 4.120 0.003 0.000 0.311 432 V C -0.352 175.728 176.094 -0.023 0.000 1.073 432 V CA -0.710 61.571 62.300 -0.031 0.000 0.921 432 V CB 1.890 33.694 31.823 -0.031 0.000 1.009 432 V HN 0.808 nan 8.190 nan 0.000 0.426 433 V N 3.315 123.217 119.914 -0.020 0.000 2.347 433 V HA 0.801 4.923 4.120 0.003 0.000 0.280 433 V C 0.615 176.703 176.094 -0.011 0.000 1.021 433 V CA 0.023 62.315 62.300 -0.014 0.000 0.847 433 V CB 1.372 33.188 31.823 -0.012 0.000 0.990 433 V HN 1.007 nan 8.190 nan 0.000 0.444 434 G N 2.512 111.307 108.800 -0.007 0.000 2.511 434 G HA2 0.414 4.376 3.960 0.003 0.000 0.318 434 G HA3 0.414 4.376 3.960 0.003 0.000 0.318 434 G C 0.210 175.110 174.900 -0.000 0.000 1.210 434 G CA -0.289 44.809 45.100 -0.005 0.000 0.969 434 G HN 0.440 nan 8.290 nan 0.000 0.484 435 Q N -0.004 119.797 119.800 0.001 0.000 2.181 435 Q HA -0.145 4.197 4.340 0.003 0.000 0.205 435 Q C 2.447 178.449 176.000 0.004 0.000 0.980 435 Q CA 1.662 57.467 55.803 0.003 0.000 0.862 435 Q CB -0.034 28.706 28.738 0.004 0.000 0.905 435 Q HN 0.892 nan 8.270 nan 0.000 0.429 436 E N -0.161 120.041 120.200 0.003 0.000 2.110 436 E HA -0.143 4.209 4.350 0.003 0.000 0.193 436 E C 1.408 178.012 176.600 0.006 0.000 0.988 436 E CA 1.597 58.000 56.400 0.005 0.000 0.804 436 E CB -0.353 29.351 29.700 0.006 0.000 0.745 436 E HN 0.191 nan 8.360 nan 0.000 0.458 437 T N 1.491 116.049 114.554 0.006 0.000 3.009 437 T HA 0.143 4.495 4.350 0.003 0.000 0.258 437 T C 2.121 176.825 174.700 0.006 0.000 1.063 437 T CA 0.523 62.627 62.100 0.007 0.000 1.139 437 T CB -0.100 68.772 68.868 0.006 0.000 0.890 437 T HN 0.045 nan 8.240 nan 0.000 0.471 438 L N 0.584 121.810 121.223 0.005 0.000 2.046 438 L HA 0.022 4.364 4.340 0.003 0.000 0.208 438 L C 2.395 179.269 176.870 0.006 0.000 1.077 438 L CA 1.200 56.043 54.840 0.005 0.000 0.747 438 L CB -0.394 41.668 42.059 0.004 0.000 0.896 438 L HN 0.231 nan 8.230 nan 0.000 0.432 439 I N -0.370 120.204 120.570 0.006 0.000 2.315 439 I HA -0.280 3.892 4.170 0.003 0.000 0.248 439 I C 2.561 178.682 176.117 0.006 0.000 1.117 439 I CA 1.700 63.003 61.300 0.006 0.000 1.404 439 I CB -0.000 38.003 38.000 0.005 0.000 1.071 439 I HN 0.429 nan 8.210 nan 0.000 0.419 440 T N -1.984 112.575 114.554 0.007 0.000 2.821 440 T HA -0.156 4.196 4.350 0.003 0.000 0.267 440 T C 1.851 176.556 174.700 0.009 0.000 1.046 440 T CA 0.680 62.785 62.100 0.008 0.000 1.139 440 T CB -0.311 68.563 68.868 0.009 0.000 0.871 440 T HN 0.313 nan 8.240 nan 0.000 0.454 441 Q N 0.779 120.584 119.800 0.009 0.000 2.084 441 Q HA 0.084 4.426 4.340 0.003 0.000 0.202 441 Q C 2.452 178.457 176.000 0.008 0.000 0.978 441 Q CA 1.180 56.989 55.803 0.009 0.000 0.844 441 Q CB -0.349 28.394 28.738 0.008 0.000 0.898 441 Q HN 0.612 nan 8.270 nan 0.000 0.426 442 I N -0.367 120.207 120.570 0.007 0.000 2.233 442 I HA -0.199 3.973 4.170 0.003 0.000 0.243 442 I C 2.252 178.373 176.117 0.006 0.000 1.093 442 I CA 0.657 61.961 61.300 0.006 0.000 1.380 442 I CB -0.114 37.889 38.000 0.006 0.000 1.067 442 I HN -0.050 nan 8.210 nan 0.000 0.413 443 V N -0.464 119.453 119.914 0.006 0.000 2.407 443 V HA -0.161 3.961 4.120 0.003 0.000 0.245 443 V C 2.216 178.314 176.094 0.006 0.000 1.041 443 V CA 1.886 64.189 62.300 0.006 0.000 1.040 443 V CB -0.131 31.695 31.823 0.005 0.000 0.671 443 V HN 0.310 nan 8.190 nan 0.000 0.455 444 S N -1.044 114.661 115.700 0.007 0.000 2.497 444 S HA 0.207 4.679 4.470 0.003 0.000 0.221 444 S C 1.458 176.064 174.600 0.009 0.000 1.037 444 S CA 0.383 58.588 58.200 0.008 0.000 0.920 444 S CB 0.167 63.372 63.200 0.009 0.000 0.800 444 S HN 0.345 nan 8.310 nan 0.000 0.505 445 M N 1.193 120.799 119.600 0.010 0.000 2.405 445 M HA 0.368 4.850 4.480 0.003 0.000 0.292 445 M C 0.176 176.482 176.300 0.010 0.000 1.111 445 M CA 0.083 55.389 55.300 0.011 0.000 0.979 445 M CB -1.061 31.547 32.600 0.013 0.000 1.426 445 M HN 0.124 nan 8.290 nan 0.000 0.509 446 N N 2.275 120.980 118.700 0.008 0.000 2.708 446 N HA -0.196 4.546 4.740 0.003 0.000 0.249 446 N C -0.167 175.348 175.510 0.008 0.000 1.097 446 N CA 0.435 53.489 53.050 0.008 0.000 0.710 446 N CB -0.831 37.660 38.487 0.008 0.000 1.032 446 N HN 0.326 nan 8.380 nan 0.000 0.551 447 R N 1.034 121.539 120.500 0.008 0.000 2.522 447 R HA 0.108 4.450 4.340 0.003 0.000 0.284 447 R C 0.073 176.376 176.300 0.006 0.000 1.032 447 R CA 0.357 56.461 56.100 0.007 0.000 1.049 447 R CB 0.427 30.731 30.300 0.007 0.000 0.956 447 R HN 0.148 nan 8.270 nan 0.000 0.422 448 Q N 3.021 122.824 119.800 0.006 0.000 2.205 448 Q HA 0.115 4.457 4.340 0.003 0.000 0.249 448 Q C 0.531 176.534 176.000 0.005 0.000 0.948 448 Q CA -0.680 55.126 55.803 0.005 0.000 0.895 448 Q CB 1.226 29.967 28.738 0.005 0.000 1.249 448 Q HN 0.627 nan 8.270 nan 0.000 0.458 449 Q N 0.507 120.309 119.800 0.004 0.000 2.181 449 Q HA -0.108 4.234 4.340 0.003 0.000 0.205 449 Q C 1.568 177.570 176.000 0.004 0.000 0.980 449 Q CA 1.752 57.558 55.803 0.004 0.000 0.862 449 Q CB -0.080 28.660 28.738 0.004 0.000 0.905 449 Q HN 0.736 nan 8.270 nan 0.000 0.429 450 S N -0.289 115.413 115.700 0.004 0.000 2.593 450 S HA 0.027 4.499 4.470 0.003 0.000 0.217 450 S C 0.382 174.984 174.600 0.003 0.000 0.966 450 S CA -0.347 57.854 58.200 0.003 0.000 0.914 450 S CB 0.195 63.397 63.200 0.003 0.000 0.776 450 S HN 0.057 nan 8.310 nan 0.000 0.523 451 D N 3.571 123.973 120.400 0.004 0.000 2.360 451 D HA 0.313 4.955 4.640 0.003 0.000 0.242 451 D C -2.702 173.600 176.300 0.003 0.000 1.184 451 D CA -1.596 52.407 54.000 0.004 0.000 0.930 451 D CB 0.227 41.030 40.800 0.005 0.000 1.161 451 D HN 0.118 nan 8.370 nan 0.000 0.447 452 P HA 0.082 nan 4.420 nan 0.000 0.267 452 P C -0.037 177.264 177.300 0.001 0.000 1.205 452 P CA -0.063 63.038 63.100 0.001 0.000 0.765 452 P CB 0.658 32.358 31.700 0.000 0.000 0.828 453 A N 4.920 127.740 122.820 -0.001 0.000 2.024 453 A HA -0.192 4.130 4.320 0.003 0.000 0.220 453 A C 1.705 179.287 177.584 -0.003 0.000 1.164 453 A CA 1.606 53.643 52.037 -0.001 0.000 0.643 453 A CB -1.379 17.620 19.000 -0.003 0.000 0.806 453 A HN 0.740 nan 8.150 nan 0.000 0.451 454 I N -4.092 116.476 120.570 -0.004 0.000 3.176 454 I HA -0.067 4.105 4.170 0.003 0.000 0.275 454 I C 1.391 177.507 176.117 -0.002 0.000 1.298 454 I CA 0.813 62.110 61.300 -0.006 0.000 1.445 454 I CB -0.244 37.751 38.000 -0.008 0.000 1.075 454 I HN -0.095 nan 8.210 nan 0.000 0.482 455 K N 2.188 122.589 120.400 0.001 0.000 2.280 455 K HA 0.010 4.332 4.320 0.003 0.000 0.202 455 K C 1.650 178.253 176.600 0.005 0.000 1.047 455 K CA 1.330 57.620 56.287 0.005 0.000 0.942 455 K CB -0.190 32.315 32.500 0.007 0.000 0.739 455 K HN 0.571 nan 8.250 nan 0.000 0.457 456 A N 0.663 123.484 122.820 0.002 0.000 2.500 456 A HA 0.147 4.469 4.320 0.003 0.000 0.267 456 A C 0.320 177.903 177.584 -0.002 0.000 1.290 456 A CA -0.468 51.570 52.037 0.002 0.000 0.928 456 A CB -0.045 18.957 19.000 0.002 0.000 1.066 456 A HN 0.150 nan 8.150 nan 0.000 0.516 457 L N 1.053 122.273 121.223 -0.005 0.000 2.410 457 L HA 0.254 4.596 4.340 0.003 0.000 0.273 457 L C -0.050 176.812 176.870 -0.013 0.000 1.144 457 L CA 0.023 54.856 54.840 -0.012 0.000 0.863 457 L CB 0.259 42.308 42.059 -0.016 0.000 1.140 457 L HN 0.294 nan 8.230 nan 0.000 0.463 458 N N 4.260 122.950 118.700 -0.017 0.000 2.500 458 N HA 0.166 4.908 4.740 0.003 0.000 0.236 458 N C 0.218 175.705 175.510 -0.038 0.000 1.022 458 N CA -0.070 52.969 53.050 -0.018 0.000 0.935 458 N CB 0.644 39.125 38.487 -0.011 0.000 1.147 458 N HN 0.611 nan 8.380 nan 0.000 0.512 459 K N 2.148 122.517 120.400 -0.052 0.000 2.486 459 K HA 0.117 4.439 4.320 0.003 0.000 0.194 459 K C 0.499 177.031 176.600 -0.114 0.000 1.033 459 K CA 0.311 56.547 56.287 -0.086 0.000 1.004 459 K CB 0.552 32.988 32.500 -0.107 0.000 0.798 459 K HN 0.348 nan 8.250 nan 0.000 0.495 460 R N 0.981 121.431 120.500 -0.083 0.000 2.334 460 R HA 0.060 4.402 4.340 0.003 0.000 0.216 460 R C 0.488 176.750 176.300 -0.064 0.000 0.905 460 R CA -0.010 56.038 56.100 -0.087 0.000 1.064 460 R CB -0.466 29.822 30.300 -0.021 0.000 1.046 460 R HN 0.025 nan 8.270 nan 0.000 0.508 461 V N 0.415 120.294 119.914 -0.058 0.000 2.694 461 V HA 0.050 4.172 4.120 0.003 0.000 0.306 461 V C 0.916 176.965 176.094 -0.076 0.000 1.054 461 V CA -0.544 61.724 62.300 -0.055 0.000 1.161 461 V CB 0.270 32.063 31.823 -0.050 0.000 0.916 461 V HN -0.097 nan 8.190 nan 0.000 0.490 462 I N 4.732 125.253 120.570 -0.081 0.000 2.692 462 I HA 0.286 4.458 4.170 0.003 0.000 0.284 462 I C 0.839 176.901 176.117 -0.092 0.000 1.159 462 I CA 0.399 61.638 61.300 -0.102 0.000 1.423 462 I CB 0.512 38.444 38.000 -0.113 0.000 1.380 462 I HN 0.786 nan 8.210 nan 0.000 0.580 463 R N 6.469 126.912 120.500 -0.095 0.000 2.360 463 R HA 0.669 5.011 4.340 0.003 0.000 0.318 463 R C -0.994 175.253 176.300 -0.088 0.000 0.950 463 R CA -0.579 55.471 56.100 -0.085 0.000 0.837 463 R CB 1.594 31.848 30.300 -0.077 0.000 1.165 463 R HN 0.462 nan 8.270 nan 0.000 0.458 464 L N 1.720 122.891 121.223 -0.086 0.000 2.342 464 L HA 0.426 4.768 4.340 0.003 0.000 0.271 464 L C 0.182 177.007 176.870 -0.076 0.000 1.008 464 L CA -0.932 53.856 54.840 -0.087 0.000 0.818 464 L CB 1.868 43.868 42.059 -0.098 0.000 1.296 464 L HN 0.592 nan 8.230 nan 0.000 0.427 465 N N 1.412 120.070 118.700 -0.070 0.000 2.508 465 N HA -0.013 4.729 4.740 0.003 0.000 0.264 465 N C 0.810 176.281 175.510 -0.065 0.000 1.216 465 N CA -0.187 52.826 53.050 -0.061 0.000 0.943 465 N CB 1.139 39.595 38.487 -0.052 0.000 1.113 465 N HN 0.799 nan 8.380 nan 0.000 0.447 466 E N 0.388 120.552 120.200 -0.060 0.000 2.472 466 E HA -0.122 4.230 4.350 0.003 0.000 0.200 466 E C 1.012 177.578 176.600 -0.057 0.000 1.046 466 E CA 0.791 57.152 56.400 -0.064 0.000 0.871 466 E CB -0.019 29.647 29.700 -0.057 0.000 0.806 466 E HN 0.547 nan 8.360 nan 0.000 0.533 467 S N -0.052 115.619 115.700 -0.047 0.000 2.528 467 S HA 0.017 4.489 4.470 0.003 0.000 0.219 467 S C 0.595 175.169 174.600 -0.042 0.000 0.985 467 S CA -0.360 57.818 58.200 -0.037 0.000 0.914 467 S CB -0.081 63.102 63.200 -0.027 0.000 0.776 467 S HN 0.204 nan 8.310 nan 0.000 0.526 468 E N 1.643 121.808 120.200 -0.058 0.000 2.392 468 E HA 0.321 4.673 4.350 0.003 0.000 0.256 468 E C 0.234 176.784 176.600 -0.083 0.000 1.145 468 E CA -0.387 55.973 56.400 -0.067 0.000 0.929 468 E CB 0.646 30.297 29.700 -0.080 0.000 0.998 468 E HN 0.566 nan 8.360 nan 0.000 0.442 469 I N -0.560 119.953 120.570 -0.095 0.000 2.581 469 I HA 0.019 4.191 4.170 0.003 0.000 0.288 469 I C 1.086 177.085 176.117 -0.196 0.000 1.047 469 I CA -0.584 60.643 61.300 -0.122 0.000 1.374 469 I CB 0.593 38.525 38.000 -0.114 0.000 1.423 469 I HN 0.443 nan 8.210 nan 0.000 0.549 470 L N 5.115 126.232 121.223 -0.176 0.000 2.131 470 L HA 0.029 4.371 4.340 0.003 0.000 0.210 470 L C 2.181 178.889 176.870 -0.269 0.000 1.092 470 L CA 2.160 56.894 54.840 -0.177 0.000 0.759 470 L CB -1.129 40.888 42.059 -0.069 0.000 0.903 470 L HN 0.951 nan 8.230 nan 0.000 0.435 471 G N -0.618 107.808 108.800 -0.624 0.000 2.476 471 G HA2 -0.391 3.571 3.960 0.003 0.000 0.218 471 G HA3 -0.391 3.571 3.960 0.003 0.000 0.218 471 G C 1.734 176.099 174.900 -0.893 0.000 1.164 471 G CA 1.041 45.233 45.100 -1.512 0.000 0.768 471 G HN 0.479 nan 8.290 nan 0.000 0.560 472 K N -0.323 119.762 120.400 -0.526 0.000 2.025 472 K HA -0.003 4.319 4.320 0.003 0.000 0.207 472 K C 2.446 178.922 176.600 -0.206 0.000 1.049 472 K CA 1.096 57.220 56.287 -0.272 0.000 0.933 472 K CB -0.296 32.098 32.500 -0.177 0.000 0.714 472 K HN 0.223 nan 8.250 nan 0.000 0.438 473 L N 1.248 122.347 121.223 -0.206 0.000 2.013 473 L HA -0.157 4.185 4.340 0.003 0.000 0.212 473 L C 2.219 178.998 176.870 -0.151 0.000 1.073 473 L CA 2.256 56.996 54.840 -0.165 0.000 0.753 473 L CB -0.808 41.147 42.059 -0.172 0.000 0.890 473 L HN 0.264 nan 8.230 nan 0.000 0.432 474 A N -0.840 121.876 122.820 -0.174 0.000 1.933 474 A HA -0.162 4.160 4.320 0.003 0.000 0.218 474 A C 2.325 179.877 177.584 -0.054 0.000 1.175 474 A CA 1.344 53.304 52.037 -0.129 0.000 0.628 474 A CB -0.490 18.449 19.000 -0.101 0.000 0.814 474 A HN 0.431 nan 8.150 nan 0.000 0.444 475 R N -0.364 120.098 120.500 -0.064 0.000 2.092 475 R HA -0.057 4.284 4.340 0.003 0.000 0.231 475 R C 2.084 178.392 176.300 0.013 0.000 1.119 475 R CA 1.404 57.516 56.100 0.020 0.000 0.970 475 R CB -1.046 29.279 30.300 0.042 0.000 0.864 475 R HN 0.455 nan 8.270 nan 0.000 0.440 476 V N 1.424 121.318 119.914 -0.032 0.000 2.358 476 V HA -0.174 3.948 4.120 0.003 0.000 0.246 476 V C 2.381 178.466 176.094 -0.016 0.000 1.047 476 V CA 1.380 63.663 62.300 -0.028 0.000 1.035 476 V CB -0.450 31.334 31.823 -0.065 0.000 0.658 476 V HN 0.196 nan 8.190 nan 0.000 0.452 477 L N -0.262 120.939 121.223 -0.036 0.000 2.465 477 L HA -0.093 4.249 4.340 0.003 0.000 0.224 477 L C 2.432 179.296 176.870 -0.010 0.000 1.145 477 L CA 0.949 55.770 54.840 -0.033 0.000 0.834 477 L CB -0.554 41.468 42.059 -0.062 0.000 0.944 477 L HN 0.412 nan 8.230 nan 0.000 0.451 478 E N -0.183 120.024 120.200 0.011 0.000 2.204 478 E HA -0.185 4.166 4.350 0.003 0.000 0.195 478 E C 1.948 178.571 176.600 0.040 0.000 0.990 478 E CA 1.669 58.090 56.400 0.034 0.000 0.821 478 E CB 0.138 29.878 29.700 0.067 0.000 0.750 478 E HN 0.547 nan 8.360 nan 0.000 0.477 479 V N -2.569 117.371 119.914 0.045 0.000 3.570 479 V HA 0.165 4.287 4.120 0.003 0.000 0.257 479 V C 0.120 176.242 176.094 0.047 0.000 1.272 479 V CA -0.084 62.250 62.300 0.057 0.000 1.079 479 V CB 0.506 32.385 31.823 0.092 0.000 0.829 479 V HN -0.150 nan 8.190 nan 0.000 0.454 480 D N 1.747 122.165 120.400 0.030 0.000 2.340 480 D HA 0.479 5.121 4.640 0.003 0.000 0.240 480 D C -2.029 174.271 176.300 0.000 0.000 1.001 480 D CA -1.889 52.122 54.000 0.019 0.000 0.888 480 D CB 2.133 42.939 40.800 0.010 0.000 1.310 480 D HN 0.052 nan 8.370 nan 0.000 0.474 481 P HA -0.012 nan 4.420 nan 0.000 0.227 481 P C -0.126 177.160 177.300 -0.022 0.000 1.161 481 P CA 0.507 63.601 63.100 -0.010 0.000 0.788 481 P CB 0.504 32.201 31.700 -0.005 0.000 0.822 482 S N -1.983 113.701 115.700 -0.027 0.000 2.588 482 S HA 0.581 5.053 4.470 0.003 0.000 0.269 482 S C -1.253 173.319 174.600 -0.047 0.000 1.157 482 S CA -0.738 57.438 58.200 -0.039 0.000 0.824 482 S CB 1.961 65.139 63.200 -0.037 0.000 1.126 482 S HN -0.189 nan 8.310 nan 0.000 0.464 483 V N 1.483 121.362 119.914 -0.058 0.000 2.760 483 V HA 0.476 4.597 4.120 0.003 0.000 0.309 483 V C -0.859 175.194 176.094 -0.069 0.000 1.077 483 V CA -0.732 61.528 62.300 -0.068 0.000 0.910 483 V CB 1.714 33.489 31.823 -0.080 0.000 1.008 483 V HN 0.909 nan 8.190 nan 0.000 0.424 484 L N 5.227 126.409 121.223 -0.068 0.000 2.305 484 L HA 0.479 4.821 4.340 0.003 0.000 0.281 484 L C -0.592 176.236 176.870 -0.070 0.000 1.085 484 L CA -0.296 54.505 54.840 -0.066 0.000 0.813 484 L CB 0.872 42.893 42.059 -0.062 0.000 1.157 484 L HN 0.384 nan 8.230 nan 0.000 0.436 485 I N 5.085 125.615 120.570 -0.068 0.000 2.339 485 I HA 0.411 4.583 4.170 0.003 0.000 0.290 485 I C 0.088 176.169 176.117 -0.060 0.000 0.994 485 I CA -0.308 60.951 61.300 -0.070 0.000 1.191 485 I CB 1.178 39.133 38.000 -0.074 0.000 1.343 485 I HN 0.471 nan 8.210 nan 0.000 0.458 486 L N 5.004 126.193 121.223 -0.058 0.000 2.332 486 L HA 0.999 5.341 4.340 0.003 0.000 0.269 486 L C 0.526 177.369 176.870 -0.046 0.000 1.016 486 L CA -0.547 54.263 54.840 -0.050 0.000 0.809 486 L CB 2.141 44.171 42.059 -0.049 0.000 1.280 486 L HN 0.744 nan 8.230 nan 0.000 0.447 487 G N 0.135 108.912 108.800 -0.039 0.000 2.495 487 G HA2 0.323 4.285 3.960 0.003 0.000 0.294 487 G HA3 0.323 4.285 3.960 0.003 0.000 0.294 487 G C -1.958 172.925 174.900 -0.028 0.000 1.397 487 G CA -0.779 44.301 45.100 -0.034 0.000 0.790 487 G HN 0.366 nan 8.290 nan 0.000 0.486 488 K N 0.690 121.076 120.400 -0.024 0.000 2.118 488 K HA 0.332 4.654 4.320 0.003 0.000 0.267 488 K C 0.304 176.893 176.600 -0.018 0.000 0.991 488 K CA -0.751 55.524 56.287 -0.020 0.000 0.916 488 K CB 0.982 33.472 32.500 -0.017 0.000 1.041 488 K HN 0.405 nan 8.250 nan 0.000 0.455 489 N N 2.054 120.744 118.700 -0.016 0.000 2.260 489 N HA 0.062 4.804 4.740 0.003 0.000 0.270 489 N C -1.346 174.157 175.510 -0.012 0.000 1.281 489 N CA -0.602 52.440 53.050 -0.014 0.000 0.918 489 N CB -0.277 38.202 38.487 -0.013 0.000 1.028 489 N HN 0.424 nan 8.380 nan 0.000 0.482 490 P HA 0.093 nan 4.420 nan 0.000 0.217 490 P C 0.652 177.947 177.300 -0.008 0.000 1.153 490 P CA 1.157 64.252 63.100 -0.008 0.000 0.843 490 P CB -0.065 31.631 31.700 -0.007 0.000 0.794 491 A N -0.080 122.735 122.820 -0.008 0.000 2.070 491 A HA 0.197 4.519 4.320 0.003 0.000 0.220 491 A C 1.849 179.428 177.584 -0.009 0.000 1.159 491 A CA 1.796 53.828 52.037 -0.008 0.000 0.656 491 A CB -1.557 17.438 19.000 -0.009 0.000 0.800 491 A HN 0.357 nan 8.150 nan 0.000 0.453 492 G N -1.524 107.270 108.800 -0.010 0.000 2.159 492 G HA2 -0.239 3.723 3.960 0.003 0.000 0.227 492 G HA3 -0.239 3.723 3.960 0.003 0.000 0.227 492 G C 0.191 175.083 174.900 -0.013 0.000 0.986 492 G CA 0.442 45.535 45.100 -0.011 0.000 0.651 492 G HN 0.708 nan 8.290 nan 0.000 0.523 493 K N 0.838 121.230 120.400 -0.013 0.000 2.218 493 K HA 0.558 4.879 4.320 0.003 0.000 0.276 493 K C 1.060 177.649 176.600 -0.018 0.000 1.022 493 K CA -0.115 56.163 56.287 -0.015 0.000 0.946 493 K CB 1.214 33.706 32.500 -0.014 0.000 1.000 493 K HN 0.625 nan 8.250 nan 0.000 0.468 494 V N 1.634 121.535 119.914 -0.020 0.000 2.488 494 V HA 0.320 4.442 4.120 0.003 0.000 0.277 494 V C -0.362 175.717 176.094 -0.026 0.000 1.046 494 V CA -0.254 62.032 62.300 -0.024 0.000 0.986 494 V CB 0.679 32.486 31.823 -0.026 0.000 0.989 494 V HN 0.941 nan 8.190 nan 0.000 0.475 495 E N 4.633 124.816 120.200 -0.028 0.000 2.410 495 E HA 0.591 4.943 4.350 0.003 0.000 0.269 495 E C -1.114 175.465 176.600 -0.034 0.000 0.937 495 E CA -1.356 55.027 56.400 -0.029 0.000 0.793 495 E CB 2.086 31.770 29.700 -0.026 0.000 1.314 495 E HN 0.623 nan 8.360 nan 0.000 0.447 496 L N 1.955 123.157 121.223 -0.036 0.000 2.477 496 L HA 0.131 4.473 4.340 0.003 0.000 0.272 496 L C 0.523 177.369 176.870 -0.040 0.000 1.157 496 L CA 0.328 55.144 54.840 -0.040 0.000 0.889 496 L CB 0.337 42.371 42.059 -0.041 0.000 1.158 496 L HN 0.569 nan 8.230 nan 0.000 0.473 497 K N 4.295 124.670 120.400 -0.043 0.000 2.313 497 K HA 0.503 4.825 4.320 0.003 0.000 0.197 497 K C 0.052 176.624 176.600 -0.046 0.000 1.061 497 K CA 0.777 57.039 56.287 -0.042 0.000 0.980 497 K CB 0.430 32.904 32.500 -0.043 0.000 0.888 497 K HN 0.671 nan 8.250 nan 0.000 0.502 498 A N 0.662 123.452 122.820 -0.051 0.000 2.586 498 A HA 0.536 4.858 4.320 0.003 0.000 0.291 498 A C -2.089 175.461 177.584 -0.058 0.000 1.062 498 A CA -0.763 51.242 52.037 -0.054 0.000 0.666 498 A CB 0.905 19.871 19.000 -0.058 0.000 1.281 498 A HN 0.050 nan 8.150 nan 0.000 0.421 499 L N 1.325 122.513 121.223 -0.057 0.000 2.316 499 L HA 0.797 5.139 4.340 0.003 0.000 0.280 499 L C 0.247 177.081 176.870 -0.059 0.000 1.006 499 L CA -0.018 54.788 54.840 -0.057 0.000 0.836 499 L CB 0.978 43.005 42.059 -0.053 0.000 1.221 499 L HN 1.271 nan 8.230 nan 0.000 0.418 500 A N 3.236 126.016 122.820 -0.067 0.000 2.309 500 A HA 0.760 5.082 4.320 0.003 0.000 0.298 500 A C 0.145 177.690 177.584 -0.066 0.000 1.165 500 A CA 0.163 52.155 52.037 -0.074 0.000 0.821 500 A CB 0.421 19.364 19.000 -0.094 0.000 1.102 500 A HN 0.788 nan 8.150 nan 0.000 0.500 501 T N -0.636 113.881 114.554 -0.063 0.000 2.926 501 T HA 0.460 4.812 4.350 0.003 0.000 0.289 501 T C 0.739 175.401 174.700 -0.063 0.000 1.054 501 T CA -0.717 61.351 62.100 -0.053 0.000 1.015 501 T CB 1.273 70.117 68.868 -0.039 0.000 1.167 501 T HN 0.536 nan 8.240 nan 0.000 0.526 502 K N -0.439 119.929 120.400 -0.054 0.000 2.063 502 K HA -0.035 4.287 4.320 0.003 0.000 0.208 502 K C 1.938 178.498 176.600 -0.066 0.000 1.048 502 K CA 1.007 57.257 56.287 -0.062 0.000 0.928 502 K CB -0.433 32.040 32.500 -0.044 0.000 0.713 502 K HN 0.357 nan 8.250 nan 0.000 0.442 503 L N 1.826 123.021 121.223 -0.048 0.000 2.131 503 L HA -0.176 4.166 4.340 0.003 0.000 0.210 503 L C 1.381 178.228 176.870 -0.040 0.000 1.092 503 L CA 1.846 56.662 54.840 -0.039 0.000 0.759 503 L CB -0.396 41.649 42.059 -0.024 0.000 0.903 503 L HN 0.128 nan 8.230 nan 0.000 0.435 504 D N -0.998 119.373 120.400 -0.047 0.000 2.117 504 D HA -0.158 4.484 4.640 0.003 0.000 0.197 504 D C 2.287 178.554 176.300 -0.056 0.000 0.987 504 D CA 1.604 55.577 54.000 -0.045 0.000 0.829 504 D CB -0.098 40.663 40.800 -0.065 0.000 0.961 504 D HN 0.278 nan 8.370 nan 0.000 0.460 505 V N 1.170 121.019 119.914 -0.109 0.000 2.323 505 V HA -0.183 3.939 4.120 0.003 0.000 0.244 505 V C 2.741 178.731 176.094 -0.173 0.000 1.041 505 V CA 2.099 64.293 62.300 -0.176 0.000 1.025 505 V CB -0.784 30.891 31.823 -0.246 0.000 0.656 505 V HN 0.355 nan 8.190 nan 0.000 0.451 506 T N -1.235 113.232 114.554 -0.145 0.000 2.821 506 T HA -0.196 4.156 4.350 0.003 0.000 0.267 506 T C 1.917 176.570 174.700 -0.079 0.000 1.046 506 T CA 1.894 63.909 62.100 -0.141 0.000 1.139 506 T CB -0.823 67.986 68.868 -0.099 0.000 0.871 506 T HN 0.615 nan 8.240 nan 0.000 0.454 507 T N -0.420 114.115 114.554 -0.031 0.000 2.821 507 T HA -0.037 4.314 4.350 0.003 0.000 0.267 507 T C 1.629 176.350 174.700 0.034 0.000 1.046 507 T CA 0.870 62.971 62.100 0.002 0.000 1.139 507 T CB -0.935 67.943 68.868 0.016 0.000 0.871 507 T HN 0.372 nan 8.240 nan 0.000 0.454 508 F N 1.865 121.762 119.950 -0.089 0.000 2.146 508 F HA 0.173 4.702 4.527 0.003 0.000 0.298 508 F C 1.950 177.743 175.800 -0.012 0.000 1.096 508 F CA 0.674 58.645 58.000 -0.047 0.000 1.275 508 F CB -0.302 38.646 39.000 -0.086 0.000 1.008 508 F HN 0.079 nan 8.300 nan 0.000 0.480 509 I N 0.337 120.845 120.570 -0.103 0.000 2.226 509 I HA -0.282 3.890 4.170 0.003 0.000 0.245 509 I C 2.700 178.822 176.117 0.009 0.000 1.100 509 I CA 1.164 62.349 61.300 -0.191 0.000 1.374 509 I CB -0.959 36.745 38.000 -0.493 0.000 1.057 509 I HN 0.224 nan 8.210 nan 0.000 0.413 510 A N 0.781 123.582 122.820 -0.033 0.000 1.978 510 A HA -0.170 4.152 4.320 0.003 0.000 0.220 510 A C 2.483 180.061 177.584 -0.011 0.000 1.170 510 A CA 1.830 53.866 52.037 -0.003 0.000 0.636 510 A CB -0.717 18.273 19.000 -0.016 0.000 0.810 510 A HN 0.451 nan 8.150 nan 0.000 0.448 511 A N -1.349 121.435 122.820 -0.059 0.000 2.066 511 A HA 0.414 4.736 4.320 0.003 0.000 0.218 511 A C 1.634 179.150 177.584 -0.114 0.000 1.157 511 A CA 1.504 53.486 52.037 -0.091 0.000 0.670 511 A CB -1.122 17.798 19.000 -0.133 0.000 0.804 511 A HN 2.193 nan 8.150 nan 0.000 0.453 512 G N -1.077 107.677 108.800 -0.076 0.000 2.781 512 G HA2 -0.153 3.809 3.960 0.003 0.000 0.683 512 G HA3 -0.153 3.809 3.960 0.003 0.000 0.683 512 G C -0.203 174.348 174.900 -0.581 0.000 1.390 512 G CA 0.003 44.976 45.100 -0.212 0.000 0.850 512 G HN 0.716 nan 8.290 nan 0.000 0.557 513 K N 0.000 119.779 120.400 -1.035 0.000 2.780 513 K HA 0.000 4.322 4.320 0.003 0.000 0.191 513 K CA 0.000 55.635 56.287 -1.087 0.000 0.838 513 K CB 0.000 31.765 32.500 -1.225 0.000 1.064 513 K HN 0.000 nan 8.250 nan 0.000 0.543