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 1qy9_1_C DATA FIRST_RESID 2 DATA SEQUENCE KPQVYHVDAF TSQPFRGNSA GVVFPADNLS EAQXQLIARE LGHSETAFLL DATA SEQUENCE HSDDSDVRIR YFTPTVEVPI CGHATVAAHY VRAKVLGLGN CTIWQTSLAG DATA SEQUENCE KHRVTIEKHN DDYRISLEQG TPGFEPPLEG ETRAAIINAL HLTEDDILPG DATA SEQUENCE LPIQVATTGH SKVXIPLKPE VDIDALSPDL NALTAISKKI GCNGFFPFQI DATA SEQUENCE RPGKNETDGR XFSPAIGIVE DPVTGNANGP XGAWLVHHNV LPHDGNVLRV DATA SEQUENCE KGHQGRALGR DGXIEVTVTI RDNQPEKVTI SGTAVILFHA EWAIEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.624 176.600 0.040 0.000 0.988 2 K CA 0.000 56.312 56.287 0.042 0.000 0.838 2 K CB 0.000 32.526 32.500 0.044 0.000 1.064 3 P HA 0.133 nan 4.420 nan 0.000 0.269 3 P C -0.438 176.971 177.300 0.182 0.000 1.209 3 P CA -0.033 63.110 63.100 0.072 0.000 0.776 3 P CB 0.838 32.564 31.700 0.043 0.000 0.876 4 Q N 0.138 119.909 119.800 -0.049 0.000 2.351 4 Q HA 0.671 5.014 4.340 0.004 0.000 0.273 4 Q C -1.256 174.752 176.000 0.014 0.000 1.077 4 Q CA -1.144 54.586 55.803 -0.123 0.000 0.843 4 Q CB 2.918 31.392 28.738 -0.440 0.000 1.367 4 Q HN 0.254 nan 8.270 nan 0.000 0.449 5 V N 1.683 121.523 119.914 -0.122 0.000 2.588 5 V HA 0.499 4.622 4.120 0.004 0.000 0.304 5 V C -1.980 174.098 176.094 -0.028 0.000 1.042 5 V CA -0.381 61.897 62.300 -0.036 0.000 0.877 5 V CB 1.263 32.895 31.823 -0.319 0.000 0.996 5 V HN 0.653 nan 8.190 nan 0.000 0.425 6 Y N 4.645 124.929 120.300 -0.028 0.000 2.377 6 Y HA 0.530 5.082 4.550 0.004 0.000 0.339 6 Y C -0.005 175.797 175.900 -0.164 0.000 1.011 6 Y CA -0.392 57.686 58.100 -0.037 0.000 1.093 6 Y CB 1.741 40.207 38.460 0.009 0.000 1.201 6 Y HN 0.812 nan 8.280 nan 0.000 0.455 7 H N 2.557 121.401 119.070 -0.377 0.000 2.541 7 H HA 0.711 5.270 4.556 0.004 0.000 0.316 7 H C -1.546 173.573 175.328 -0.348 0.000 1.043 7 H CA -0.580 55.178 56.048 -0.483 0.000 1.232 7 H CB 0.614 29.731 29.762 -1.074 0.000 1.406 7 H HN 0.448 nan 8.280 nan 0.000 0.469 8 V N 4.942 124.747 119.914 -0.181 0.000 2.604 8 V HA 0.189 4.312 4.120 0.004 0.000 0.305 8 V C -0.552 175.466 176.094 -0.127 0.000 1.043 8 V CA -0.996 61.229 62.300 -0.125 0.000 0.888 8 V CB 1.955 33.683 31.823 -0.157 0.000 0.995 8 V HN 0.831 nan 8.190 nan 0.000 0.429 9 D N 3.292 123.628 120.400 -0.106 0.000 2.329 9 D HA 0.636 5.279 4.640 0.004 0.000 0.232 9 D C 0.016 176.228 176.300 -0.148 0.000 1.088 9 D CA 0.110 54.060 54.000 -0.083 0.000 0.835 9 D CB 2.078 42.843 40.800 -0.059 0.000 1.078 9 D HN 0.755 nan 8.370 nan 0.000 0.495 10 A N 1.748 124.498 122.820 -0.118 0.000 2.295 10 A HA 0.594 4.916 4.320 0.004 0.000 0.318 10 A C -0.139 177.382 177.584 -0.105 0.000 1.134 10 A CA -0.409 51.483 52.037 -0.241 0.000 0.827 10 A CB 0.307 19.136 19.000 -0.284 0.000 1.136 10 A HN 0.519 nan 8.150 nan 0.000 0.493 11 F N -0.894 119.014 119.950 -0.069 0.000 3.043 11 F HA -0.142 4.388 4.527 0.004 0.000 0.290 11 F C 0.616 176.385 175.800 -0.052 0.000 0.844 11 F CA 1.596 59.563 58.000 -0.056 0.000 1.184 11 F CB -1.834 37.139 39.000 -0.045 0.000 1.246 11 F HN 0.925 nan 8.300 nan 0.000 0.536 12 T N -2.340 112.240 114.554 0.043 0.000 2.840 12 T HA 0.554 4.907 4.350 0.004 0.000 0.317 12 T C 0.480 175.159 174.700 -0.036 0.000 1.401 12 T CA 0.286 62.402 62.100 0.026 0.000 1.028 12 T CB 1.733 70.623 68.868 0.036 0.000 1.317 12 T HN -0.127 nan 8.240 nan 0.000 0.495 13 S N 0.854 116.551 115.700 -0.005 0.000 2.511 13 S HA 0.206 4.679 4.470 0.004 0.000 0.214 13 S C 0.264 174.864 174.600 -0.001 0.000 0.997 13 S CA -0.004 58.191 58.200 -0.008 0.000 0.908 13 S CB 0.142 63.357 63.200 0.024 0.000 0.803 13 S HN 0.609 nan 8.310 nan 0.000 0.504 14 Q N 2.303 122.112 119.800 0.014 0.000 2.296 14 Q HA 0.311 4.654 4.340 0.004 0.000 0.257 14 Q C -2.741 173.262 176.000 0.005 0.000 0.942 14 Q CA -2.251 53.573 55.803 0.034 0.000 0.939 14 Q CB 0.659 29.437 28.738 0.066 0.000 1.198 14 Q HN 0.084 nan 8.270 nan 0.000 0.429 15 P HA -0.093 nan 4.420 nan 0.000 0.265 15 P C -0.615 176.642 177.300 -0.072 0.000 1.187 15 P CA 0.300 63.265 63.100 -0.224 0.000 0.766 15 P CB 0.183 31.716 31.700 -0.279 0.000 0.820 16 F N -1.412 118.572 119.950 0.058 0.000 2.794 16 F HA -0.264 4.265 4.527 0.004 0.000 0.335 16 F C 1.015 176.853 175.800 0.063 0.000 0.653 16 F CA 0.943 58.983 58.000 0.065 0.000 1.266 16 F CB -1.294 37.737 39.000 0.051 0.000 1.666 16 F HN 0.347 nan 8.300 nan 0.000 0.314 17 R N 0.251 120.836 120.500 0.142 0.000 3.055 17 R HA 0.834 5.177 4.340 0.004 0.000 0.231 17 R C 1.265 177.612 176.300 0.078 0.000 1.443 17 R CA -0.231 55.936 56.100 0.113 0.000 1.063 17 R CB -0.140 30.219 30.300 0.098 0.000 1.514 17 R HN 0.346 nan 8.270 nan 0.000 0.510 18 G N 1.031 109.875 108.800 0.074 0.000 2.575 18 G HA2 -0.309 3.653 3.960 0.004 0.000 0.267 18 G HA3 -0.309 3.653 3.960 0.004 0.000 0.267 18 G C -0.465 174.467 174.900 0.053 0.000 1.264 18 G CA 0.140 45.284 45.100 0.074 0.000 0.935 18 G HN 0.515 nan 8.290 nan 0.000 0.568 19 N N 0.373 119.099 118.700 0.043 0.000 2.483 19 N HA 0.553 5.296 4.740 0.004 0.000 0.267 19 N C 0.272 175.800 175.510 0.030 0.000 0.998 19 N CA 0.378 53.403 53.050 -0.042 0.000 0.918 19 N CB 1.400 39.761 38.487 -0.211 0.000 1.215 19 N HN 1.098 nan 8.380 nan 0.000 0.500 20 S N 2.179 117.916 115.700 0.061 0.000 2.584 20 S HA 0.833 5.305 4.470 0.004 0.000 0.273 20 S C -0.089 174.534 174.600 0.039 0.000 1.311 20 S CA -0.599 57.633 58.200 0.053 0.000 1.034 20 S CB 1.408 64.693 63.200 0.142 0.000 0.939 20 S HN 0.633 nan 8.310 nan 0.000 0.513 21 A N 1.771 124.401 122.820 -0.316 0.000 2.572 21 A HA 0.824 5.146 4.320 0.004 0.000 0.295 21 A C -0.007 176.931 177.584 -1.076 0.000 1.072 21 A CA -0.532 51.183 52.037 -0.537 0.000 0.691 21 A CB 1.202 20.021 19.000 -0.301 0.000 1.291 21 A HN 1.371 nan 8.150 nan 0.000 0.404 22 G N -0.387 107.785 108.800 -1.046 0.000 2.389 22 G HA2 0.567 4.530 3.960 0.004 0.000 0.317 22 G HA3 0.567 4.530 3.960 0.004 0.000 0.317 22 G C -1.038 173.662 174.900 -0.334 0.000 1.137 22 G CA -0.410 44.332 45.100 -0.596 0.000 0.870 22 G HN 1.073 nan 8.290 nan 0.000 0.496 23 V N 1.870 121.670 119.914 -0.190 0.000 2.443 23 V HA 0.425 4.547 4.120 0.004 0.000 0.293 23 V C -0.414 175.683 176.094 0.005 0.000 1.021 23 V CA -0.644 61.572 62.300 -0.141 0.000 0.848 23 V CB 1.580 33.338 31.823 -0.109 0.000 0.998 23 V HN 0.551 nan 8.190 nan 0.000 0.424 24 V N 6.473 126.317 119.914 -0.117 0.000 2.495 24 V HA 0.769 4.891 4.120 0.004 0.000 0.298 24 V C -0.586 175.633 176.094 0.209 0.000 1.031 24 V CA -0.541 61.776 62.300 0.029 0.000 0.871 24 V CB 1.458 33.206 31.823 -0.126 0.000 0.988 24 V HN 0.854 nan 8.190 nan 0.000 0.432 25 F N 4.223 124.241 119.950 0.114 0.000 2.719 25 F HA 0.870 5.399 4.527 0.005 0.000 0.309 25 F C -3.217 172.656 175.800 0.122 0.000 1.138 25 F CA -2.457 55.596 58.000 0.087 0.000 0.943 25 F CB 1.545 40.548 39.000 0.005 0.000 1.304 25 F HN 0.306 nan 8.300 nan 0.000 0.445 26 P HA 0.364 nan 4.420 nan 0.000 0.278 26 P C -0.437 176.965 177.300 0.171 0.000 1.238 26 P CA -0.257 63.004 63.100 0.268 0.000 0.794 26 P CB 1.714 33.540 31.700 0.209 0.000 0.955 27 A N 1.717 124.645 122.820 0.180 0.000 2.465 27 A HA 0.135 4.458 4.320 0.004 0.000 0.255 27 A C 1.151 178.774 177.584 0.065 0.000 1.274 27 A CA 0.125 52.249 52.037 0.146 0.000 0.920 27 A CB -0.749 18.410 19.000 0.266 0.000 1.033 27 A HN 0.399 nan 8.150 nan 0.000 0.516 28 D N 0.368 120.809 120.400 0.069 0.000 2.178 28 D HA -0.134 4.508 4.640 0.004 0.000 0.201 28 D C 1.137 177.442 176.300 0.007 0.000 0.980 28 D CA 1.374 55.401 54.000 0.046 0.000 0.842 28 D CB -0.165 40.667 40.800 0.053 0.000 0.948 28 D HN 0.623 nan 8.370 nan 0.000 0.472 29 N N -0.324 118.372 118.700 -0.006 0.000 2.314 29 N HA 0.137 4.880 4.740 0.004 0.000 0.200 29 N C -0.508 174.967 175.510 -0.058 0.000 1.135 29 N CA -0.165 52.867 53.050 -0.029 0.000 0.835 29 N CB 0.527 38.998 38.487 -0.027 0.000 0.989 29 N HN 0.098 nan 8.380 nan 0.000 0.478 30 L N 1.094 122.271 121.223 -0.076 0.000 2.307 30 L HA 0.320 4.663 4.340 0.004 0.000 0.282 30 L C 0.696 177.484 176.870 -0.136 0.000 1.051 30 L CA -0.769 53.991 54.840 -0.134 0.000 0.804 30 L CB 1.281 43.225 42.059 -0.192 0.000 1.197 30 L HN 0.111 nan 8.230 nan 0.000 0.431 31 S N 0.701 116.317 115.700 -0.140 0.000 2.614 31 S HA 0.074 4.547 4.470 0.004 0.000 0.265 31 S C 0.939 175.431 174.600 -0.179 0.000 1.303 31 S CA -0.463 57.664 58.200 -0.121 0.000 1.000 31 S CB 1.462 64.606 63.200 -0.094 0.000 0.935 31 S HN 0.775 nan 8.310 nan 0.000 0.551 32 E N 1.415 121.548 120.200 -0.112 0.000 2.086 32 E HA -0.260 4.093 4.350 0.004 0.000 0.200 32 E C 2.128 178.627 176.600 -0.169 0.000 1.012 32 E CA 1.702 58.053 56.400 -0.080 0.000 0.812 32 E CB -0.634 29.082 29.700 0.028 0.000 0.743 32 E HN 0.854 nan 8.360 nan 0.000 0.453 33 A N 0.445 123.191 122.820 -0.122 0.000 1.930 33 A HA -0.125 4.198 4.320 0.004 0.000 0.217 33 A C 1.419 178.889 177.584 -0.190 0.000 1.175 33 A CA 0.708 52.674 52.037 -0.119 0.000 0.627 33 A CB -0.289 18.670 19.000 -0.068 0.000 0.815 33 A HN 0.317 nan 8.150 nan 0.000 0.443 37 L N 0.783 121.923 121.223 -0.139 0.000 2.046 37 L HA -0.046 4.297 4.340 0.004 0.000 0.208 37 L C 2.023 178.890 176.870 -0.006 0.000 1.077 37 L CA 1.623 56.429 54.840 -0.057 0.000 0.747 37 L CB -0.305 41.708 42.059 -0.077 0.000 0.896 37 L HN 0.310 nan 8.230 nan 0.000 0.432 38 I N -0.477 120.079 120.570 -0.023 0.000 2.226 38 I HA -0.290 3.883 4.170 0.004 0.000 0.245 38 I C 2.747 178.999 176.117 0.226 0.000 1.100 38 I CA 1.188 62.557 61.300 0.114 0.000 1.374 38 I CB -0.410 37.674 38.000 0.140 0.000 1.057 38 I HN 0.205 nan 8.210 nan 0.000 0.413 39 A N 0.582 123.538 122.820 0.226 0.000 1.902 39 A HA -0.242 4.080 4.320 0.004 0.000 0.217 39 A C 2.438 180.135 177.584 0.187 0.000 1.181 39 A CA 1.656 53.850 52.037 0.262 0.000 0.623 39 A CB -0.632 18.562 19.000 0.324 0.000 0.818 39 A HN 0.338 nan 8.150 nan 0.000 0.443 40 R N -0.495 120.086 120.500 0.135 0.000 2.073 40 R HA -0.207 4.136 4.340 0.004 0.000 0.234 40 R C 2.154 178.513 176.300 0.098 0.000 1.134 40 R CA 1.919 58.082 56.100 0.105 0.000 0.952 40 R CB -0.245 30.101 30.300 0.077 0.000 0.850 40 R HN 0.516 nan 8.270 nan 0.000 0.433 41 E N 0.564 120.833 120.200 0.114 0.000 2.077 41 E HA -0.155 4.197 4.350 0.004 0.000 0.193 41 E C 1.946 178.616 176.600 0.118 0.000 0.989 41 E CA 1.417 57.893 56.400 0.126 0.000 0.800 41 E CB -0.179 29.628 29.700 0.178 0.000 0.746 41 E HN 0.402 nan 8.360 nan 0.000 0.452 42 L N -1.497 119.808 121.223 0.138 0.000 2.156 42 L HA 0.090 4.433 4.340 0.004 0.000 0.208 42 L C 1.861 178.638 176.870 -0.156 0.000 1.095 42 L CA 0.714 55.582 54.840 0.047 0.000 0.770 42 L CB -0.419 41.752 42.059 0.188 0.000 0.914 42 L HN 0.486 nan 8.230 nan 0.000 0.439 43 G N -0.945 107.831 108.800 -0.040 0.000 2.162 43 G HA2 -0.244 3.719 3.960 0.004 0.000 0.260 43 G HA3 -0.244 3.719 3.960 0.004 0.000 0.260 43 G C 0.267 175.127 174.900 -0.067 0.000 0.976 43 G CA -0.014 45.061 45.100 -0.041 0.000 0.655 43 G HN 0.436 nan 8.290 nan 0.000 0.533 44 H N 0.811 119.922 119.070 0.069 0.000 2.757 44 H HA 0.306 4.865 4.556 0.004 0.000 0.370 44 H C 2.146 177.535 175.328 0.100 0.000 1.172 44 H CA 0.688 56.770 56.048 0.058 0.000 1.426 44 H CB 0.988 30.756 29.762 0.010 0.000 1.438 44 H HN 0.376 nan 8.280 nan 0.000 0.612 45 S N 1.149 117.000 115.700 0.252 0.000 2.387 45 S HA -0.161 4.312 4.470 0.004 0.000 0.230 45 S C 0.393 175.134 174.600 0.235 0.000 1.035 45 S CA 1.196 59.522 58.200 0.211 0.000 1.014 45 S CB 0.097 63.408 63.200 0.184 0.000 0.836 45 S HN 0.656 nan 8.310 nan 0.000 0.466 46 E N -0.577 119.777 120.200 0.256 0.000 2.331 46 E HA 0.589 4.942 4.350 0.004 0.000 0.275 46 E C -1.550 175.112 176.600 0.104 0.000 0.895 46 E CA -0.327 56.180 56.400 0.179 0.000 0.753 46 E CB 2.407 32.161 29.700 0.091 0.000 1.216 46 E HN 0.079 nan 8.360 nan 0.000 0.434 47 T N 1.207 115.849 114.554 0.147 0.000 2.807 47 T HA 0.728 5.080 4.350 0.004 0.000 0.279 47 T C -0.906 173.772 174.700 -0.037 0.000 0.993 47 T CA -0.647 61.446 62.100 -0.013 0.000 0.970 47 T CB 1.354 70.233 68.868 0.019 0.000 0.950 47 T HN 0.471 nan 8.240 nan 0.000 0.441 48 A N 3.013 125.673 122.820 -0.267 0.000 2.292 48 A HA 0.812 5.135 4.320 0.004 0.000 0.319 48 A C -1.025 176.307 177.584 -0.420 0.000 1.206 48 A CA -0.543 51.297 52.037 -0.328 0.000 0.835 48 A CB 0.194 18.948 19.000 -0.411 0.000 1.164 48 A HN 0.730 nan 8.150 nan 0.000 0.505 49 F N 2.031 121.918 119.950 -0.104 0.000 2.444 49 F HA 0.485 5.015 4.527 0.005 0.000 0.342 49 F C -0.000 175.761 175.800 -0.064 0.000 1.121 49 F CA -0.417 57.571 58.000 -0.020 0.000 0.997 49 F CB 1.726 40.747 39.000 0.034 0.000 1.130 49 F HN 0.352 nan 8.300 nan 0.000 0.454 50 L N 5.259 126.554 121.223 0.120 0.000 2.289 50 L HA 0.687 5.030 4.340 0.004 0.000 0.285 50 L C -0.659 176.272 176.870 0.102 0.000 1.049 50 L CA -0.612 54.247 54.840 0.032 0.000 0.804 50 L CB 1.250 43.273 42.059 -0.059 0.000 1.195 50 L HN 0.538 nan 8.230 nan 0.000 0.428 51 L N 1.372 122.633 121.223 0.064 0.000 2.376 51 L HA 0.450 4.793 4.340 0.004 0.000 0.258 51 L C -0.001 176.922 176.870 0.087 0.000 1.013 51 L CA -0.876 54.022 54.840 0.097 0.000 0.822 51 L CB 1.920 44.036 42.059 0.094 0.000 1.388 51 L HN 0.530 nan 8.230 nan 0.000 0.413 52 H N 1.473 120.561 119.070 0.030 0.000 3.064 52 H HA 0.133 4.692 4.556 0.005 0.000 0.329 52 H C -0.946 174.397 175.328 0.025 0.000 1.020 52 H CA 0.486 56.548 56.048 0.023 0.000 1.402 52 H CB 0.924 30.699 29.762 0.022 0.000 1.379 52 H HN 0.651 nan 8.280 nan 0.000 0.594 53 S N 3.607 118.938 115.700 -0.616 0.000 2.526 53 S HA 0.152 4.625 4.470 0.004 0.000 0.293 53 S C 0.205 174.447 174.600 -0.597 0.000 1.092 53 S CA -1.005 56.921 58.200 -0.456 0.000 0.980 53 S CB 1.914 65.008 63.200 -0.176 0.000 1.048 53 S HN 0.661 nan 8.310 nan 0.000 0.483 54 D N 1.065 121.283 120.400 -0.303 0.000 2.323 54 D HA -0.009 4.633 4.640 0.004 0.000 0.209 54 D C 0.621 176.868 176.300 -0.089 0.000 0.973 54 D CA 0.924 54.849 54.000 -0.127 0.000 0.874 54 D CB 0.101 40.902 40.800 0.001 0.000 0.930 54 D HN 0.839 nan 8.370 nan 0.000 0.521 55 D N -0.609 119.736 120.400 -0.092 0.000 2.503 55 D HA 0.004 4.647 4.640 0.004 0.000 0.218 55 D C 0.332 176.588 176.300 -0.073 0.000 1.183 55 D CA -0.117 53.838 54.000 -0.076 0.000 0.827 55 D CB 0.347 41.108 40.800 -0.064 0.000 1.034 55 D HN 0.056 nan 8.370 nan 0.000 0.510 56 S N -1.228 114.441 115.700 -0.052 0.000 2.724 56 S HA 0.238 4.711 4.470 0.004 0.000 0.278 56 S C -0.178 174.429 174.600 0.012 0.000 1.190 56 S CA -0.623 57.585 58.200 0.014 0.000 0.860 56 S CB 1.071 64.331 63.200 0.100 0.000 1.206 56 S HN -0.196 nan 8.310 nan 0.000 0.507 57 D N -0.106 120.339 120.400 0.075 0.000 2.183 57 D HA 0.168 4.811 4.640 0.004 0.000 0.203 57 D C 0.472 176.776 176.300 0.006 0.000 0.969 57 D CA 1.531 55.557 54.000 0.043 0.000 0.842 57 D CB 0.415 41.261 40.800 0.075 0.000 0.957 57 D HN 0.349 nan 8.370 nan 0.000 0.484 58 V N 0.020 119.948 119.914 0.023 0.000 2.950 58 V HA 0.239 4.362 4.120 0.004 0.000 0.295 58 V C -1.569 174.531 176.094 0.010 0.000 1.297 58 V CA -0.957 61.336 62.300 -0.011 0.000 0.962 58 V CB 2.826 34.623 31.823 -0.044 0.000 1.081 58 V HN -0.088 nan 8.190 nan 0.000 0.432 59 R N 5.944 126.437 120.500 -0.011 0.000 2.407 59 R HA 0.745 5.088 4.340 0.004 0.000 0.303 59 R C -1.360 174.934 176.300 -0.011 0.000 0.981 59 R CA -0.552 55.556 56.100 0.014 0.000 0.905 59 R CB 1.295 31.605 30.300 0.017 0.000 1.099 59 R HN 0.747 nan 8.270 nan 0.000 0.459 60 I N 4.459 125.016 120.570 -0.022 0.000 2.436 60 I HA 0.420 4.592 4.170 0.004 0.000 0.289 60 I C -0.153 175.883 176.117 -0.135 0.000 1.010 60 I CA -0.942 60.257 61.300 -0.168 0.000 1.098 60 I CB 2.108 39.885 38.000 -0.370 0.000 1.266 60 I HN 0.530 nan 8.210 nan 0.000 0.434 61 R N 5.044 125.502 120.500 -0.070 0.000 2.460 61 R HA 0.576 4.919 4.340 0.004 0.000 0.303 61 R C -1.638 174.686 176.300 0.040 0.000 0.968 61 R CA -0.744 55.394 56.100 0.062 0.000 0.889 61 R CB 1.780 32.221 30.300 0.234 0.000 1.123 61 R HN 0.402 nan 8.270 nan 0.000 0.455 62 Y N 2.165 122.494 120.300 0.048 0.000 2.352 62 Y HA 0.438 4.991 4.550 0.004 0.000 0.339 62 Y C -0.508 175.335 175.900 -0.095 0.000 0.992 62 Y CA -0.662 57.482 58.100 0.073 0.000 1.100 62 Y CB 1.247 39.683 38.460 -0.040 0.000 1.192 62 Y HN 0.389 nan 8.280 nan 0.000 0.458 63 F N 0.803 120.933 119.950 0.300 0.000 2.556 63 F HA 0.471 5.000 4.527 0.004 0.000 0.314 63 F C 0.416 176.334 175.800 0.195 0.000 1.106 63 F CA -1.106 57.031 58.000 0.228 0.000 0.911 63 F CB 2.046 41.198 39.000 0.253 0.000 1.190 63 F HN 0.467 nan 8.300 nan 0.000 0.448 64 T N -0.554 114.173 114.554 0.288 0.000 2.770 64 T HA 0.303 4.656 4.350 0.004 0.000 0.281 64 T C -2.054 172.795 174.700 0.248 0.000 0.981 64 T CA -1.760 60.477 62.100 0.229 0.000 0.955 64 T CB 1.218 70.175 68.868 0.149 0.000 1.060 64 T HN 0.294 nan 8.240 nan 0.000 0.531 65 P HA 0.001 nan 4.420 nan 0.000 0.223 65 P C 1.237 178.625 177.300 0.145 0.000 1.144 65 P CA 1.186 64.381 63.100 0.158 0.000 0.783 65 P CB -0.094 31.677 31.700 0.119 0.000 0.771 66 T N -6.476 108.166 114.554 0.146 0.000 2.954 66 T HA 0.291 4.644 4.350 0.004 0.000 0.252 66 T C 0.326 175.112 174.700 0.142 0.000 0.983 66 T CA -0.152 62.022 62.100 0.123 0.000 0.941 66 T CB -0.022 68.900 68.868 0.091 0.000 1.141 66 T HN -0.084 nan 8.240 nan 0.000 0.500 67 V N 0.612 120.626 119.914 0.167 0.000 3.120 67 V HA 0.482 4.605 4.120 0.004 0.000 0.303 67 V C -1.673 174.464 176.094 0.072 0.000 1.238 67 V CA -1.122 61.256 62.300 0.131 0.000 1.008 67 V CB 2.389 34.249 31.823 0.063 0.000 1.064 67 V HN 0.464 nan 8.190 nan 0.000 0.434 68 E N 2.260 122.387 120.200 -0.121 0.000 2.373 68 E HA 0.531 4.883 4.350 0.004 0.000 0.267 68 E C -0.714 175.729 176.600 -0.262 0.000 1.032 68 E CA -0.224 55.831 56.400 -0.574 0.000 0.889 68 E CB 1.447 30.683 29.700 -0.773 0.000 0.984 68 E HN 0.715 nan 8.360 nan 0.000 0.425 69 V N 1.517 121.295 119.914 -0.226 0.000 2.960 69 V HA 0.475 4.597 4.120 0.004 0.000 0.315 69 V C -2.264 173.770 176.094 -0.101 0.000 1.087 69 V CA -1.673 60.556 62.300 -0.118 0.000 0.982 69 V CB 1.330 33.100 31.823 -0.089 0.000 1.039 69 V HN 0.644 nan 8.190 nan 0.000 0.437 70 P HA 0.253 nan 4.420 nan 0.000 0.217 70 P C 0.179 177.372 177.300 -0.180 0.000 1.154 70 P CA 0.949 64.009 63.100 -0.066 0.000 0.841 70 P CB 0.494 32.180 31.700 -0.024 0.000 0.788 71 I N -3.306 116.977 120.570 -0.479 0.000 2.836 71 I HA 0.360 4.532 4.170 0.004 0.000 0.298 71 I C -2.188 173.409 176.117 -0.868 0.000 1.600 71 I CA -0.981 59.703 61.300 -1.026 0.000 0.972 71 I CB 1.870 39.552 38.000 -0.530 0.000 1.385 71 I HN -0.169 nan 8.210 nan 0.000 0.520 72 C N 4.569 123.287 119.300 -0.970 0.000 2.832 72 C HA 0.613 5.076 4.460 0.004 0.000 0.383 72 C C 1.265 176.092 174.990 -0.271 0.000 1.046 72 C CA 0.339 59.074 59.018 -0.471 0.000 1.242 72 C CB 0.593 28.127 27.740 -0.344 0.000 1.693 72 C HN 1.098 nan 8.230 nan 0.000 0.497 73 G N 3.125 111.852 108.800 -0.122 0.000 2.514 73 G HA2 -0.251 3.711 3.960 0.004 0.000 0.217 73 G HA3 -0.251 3.711 3.960 0.004 0.000 0.217 73 G C 1.185 176.130 174.900 0.075 0.000 1.198 73 G CA 1.899 47.008 45.100 0.016 0.000 0.780 73 G HN 1.133 nan 8.290 nan 0.000 0.565 74 H N -0.370 118.758 119.070 0.096 0.000 2.423 74 H HA 0.411 4.969 4.556 0.004 0.000 0.297 74 H C 2.460 177.716 175.328 -0.121 0.000 1.075 74 H CA 1.326 57.354 56.048 -0.034 0.000 1.342 74 H CB -0.278 29.555 29.762 0.118 0.000 1.395 74 H HN 0.325 nan 8.280 nan 0.000 0.530 75 A N 0.569 123.000 122.820 -0.648 0.000 1.968 75 A HA -0.094 4.229 4.320 0.004 0.000 0.217 75 A C 2.327 179.856 177.584 -0.091 0.000 1.169 75 A CA 1.490 53.301 52.037 -0.376 0.000 0.638 75 A CB -0.905 17.965 19.000 -0.217 0.000 0.812 75 A HN 0.545 nan 8.150 nan 0.000 0.446 76 T N -0.317 114.252 114.554 0.026 0.000 2.777 76 T HA -0.104 4.249 4.350 0.004 0.000 0.266 76 T C 1.898 176.616 174.700 0.030 0.000 1.040 76 T CA 1.534 63.697 62.100 0.106 0.000 1.141 76 T CB -0.376 68.554 68.868 0.103 0.000 0.868 76 T HN 0.146 nan 8.240 nan 0.000 0.444 77 V N 1.821 121.673 119.914 -0.103 0.000 2.287 77 V HA -0.206 3.916 4.120 0.004 0.000 0.248 77 V C 2.906 178.909 176.094 -0.150 0.000 1.053 77 V CA 1.845 64.038 62.300 -0.178 0.000 1.027 77 V CB -1.239 30.289 31.823 -0.490 0.000 0.646 77 V HN 0.535 nan 8.190 nan 0.000 0.447 78 A N -0.127 122.565 122.820 -0.212 0.000 1.908 78 A HA -0.155 4.167 4.320 0.004 0.000 0.218 78 A C 2.419 179.905 177.584 -0.163 0.000 1.181 78 A CA 2.308 54.230 52.037 -0.192 0.000 0.627 78 A CB -0.846 18.015 19.000 -0.232 0.000 0.818 78 A HN 0.593 nan 8.150 nan 0.000 0.445 79 A N -1.369 121.322 122.820 -0.215 0.000 1.902 79 A HA -0.181 4.142 4.320 0.004 0.000 0.217 79 A C 2.081 179.421 177.584 -0.407 0.000 1.181 79 A CA 1.570 53.408 52.037 -0.332 0.000 0.623 79 A CB -0.876 17.883 19.000 -0.402 0.000 0.818 79 A HN 0.667 nan 8.150 nan 0.000 0.443 80 H N -2.938 116.022 119.070 -0.184 0.000 2.428 80 H HA -0.082 4.477 4.556 0.004 0.000 0.296 80 H C 1.917 177.096 175.328 -0.249 0.000 1.062 80 H CA 1.607 57.529 56.048 -0.209 0.000 1.350 80 H CB -0.307 29.358 29.762 -0.161 0.000 1.403 80 H HN 0.709 nan 8.280 nan 0.000 0.533 81 Y N 1.409 121.586 120.300 -0.205 0.000 2.145 81 Y HA -0.234 4.319 4.550 0.004 0.000 0.286 81 Y C 2.512 178.204 175.900 -0.347 0.000 1.145 81 Y CA 1.303 59.251 58.100 -0.254 0.000 1.148 81 Y CB -0.366 37.992 38.460 -0.170 0.000 0.981 81 Y HN -0.140 nan 8.280 nan 0.000 0.507 82 V N 0.716 120.493 119.914 -0.228 0.000 2.295 82 V HA -0.312 3.811 4.120 0.004 0.000 0.246 82 V C 2.484 178.217 176.094 -0.602 0.000 1.049 82 V CA 2.320 64.338 62.300 -0.471 0.000 1.024 82 V CB -0.718 30.759 31.823 -0.576 0.000 0.648 82 V HN 0.351 nan 8.190 nan 0.000 0.447 83 R N 0.060 120.220 120.500 -0.566 0.000 2.105 83 R HA -0.173 4.170 4.340 0.004 0.000 0.239 83 R C 2.273 178.286 176.300 -0.479 0.000 1.135 83 R CA 1.663 57.429 56.100 -0.556 0.000 0.967 83 R CB -0.439 29.573 30.300 -0.480 0.000 0.861 83 R HN 0.503 nan 8.270 nan 0.000 0.442 84 A N 1.264 123.757 122.820 -0.546 0.000 1.877 84 A HA -0.156 4.167 4.320 0.004 0.000 0.216 84 A C 1.934 179.115 177.584 -0.671 0.000 1.186 84 A CA 1.434 53.047 52.037 -0.706 0.000 0.620 84 A CB -0.335 17.956 19.000 -1.182 0.000 0.822 84 A HN 0.249 nan 8.150 nan 0.000 0.443 85 K N -0.360 119.645 120.400 -0.660 0.000 2.026 85 K HA -0.081 4.242 4.320 0.004 0.000 0.208 85 K C 2.005 178.473 176.600 -0.221 0.000 1.048 85 K CA 1.467 57.553 56.287 -0.335 0.000 0.929 85 K CB -0.652 31.665 32.500 -0.304 0.000 0.713 85 K HN 0.336 nan 8.250 nan 0.000 0.439 86 V N 1.989 121.729 119.914 -0.290 0.000 2.343 86 V HA -0.202 3.921 4.120 0.004 0.000 0.247 86 V C 2.253 178.258 176.094 -0.148 0.000 1.051 86 V CA 1.535 63.718 62.300 -0.195 0.000 1.036 86 V CB -0.343 31.306 31.823 -0.291 0.000 0.654 86 V HN 0.252 nan 8.190 nan 0.000 0.451 87 L N -0.099 121.004 121.223 -0.200 0.000 2.446 87 L HA 0.296 4.639 4.340 0.004 0.000 0.219 87 L C 1.553 178.370 176.870 -0.089 0.000 1.116 87 L CA 0.821 55.578 54.840 -0.138 0.000 0.844 87 L CB -0.509 41.453 42.059 -0.163 0.000 0.970 87 L HN 0.562 nan 8.230 nan 0.000 0.457 88 G N 1.518 110.263 108.800 -0.091 0.000 2.289 88 G HA2 -0.245 3.718 3.960 0.004 0.000 0.280 88 G HA3 -0.245 3.718 3.960 0.004 0.000 0.280 88 G C -0.010 174.887 174.900 -0.005 0.000 1.089 88 G CA -0.213 44.874 45.100 -0.022 0.000 0.939 88 G HN 0.184 nan 8.290 nan 0.000 0.499 89 L N -0.412 120.783 121.223 -0.046 0.000 2.453 89 L HA 0.641 4.984 4.340 0.004 0.000 0.261 89 L C 1.543 178.490 176.870 0.127 0.000 1.179 89 L CA 0.062 54.893 54.840 -0.015 0.000 0.813 89 L CB 0.717 42.711 42.059 -0.108 0.000 1.110 89 L HN 0.328 nan 8.230 nan 0.000 0.466 90 G N 0.101 108.958 108.800 0.094 0.000 3.194 90 G HA2 0.169 4.131 3.960 0.004 0.000 0.160 90 G HA3 0.169 4.131 3.960 0.004 0.000 0.160 90 G C -0.351 174.612 174.900 0.105 0.000 1.267 90 G CA -0.605 44.559 45.100 0.108 0.000 0.962 90 G HN 0.569 nan 8.290 nan 0.000 0.612 91 N N 0.235 118.968 118.700 0.054 0.000 2.399 91 N HA 0.326 5.069 4.740 0.004 0.000 0.259 91 N C -0.996 174.526 175.510 0.019 0.000 1.160 91 N CA 0.229 53.303 53.050 0.040 0.000 0.946 91 N CB 0.579 39.081 38.487 0.025 0.000 1.156 91 N HN 0.269 nan 8.380 nan 0.000 0.489 92 C N 0.678 119.981 119.300 0.006 0.000 2.888 92 C HA 0.481 4.944 4.460 0.004 0.000 0.308 92 C C 0.056 175.017 174.990 -0.049 0.000 1.213 92 C CA -0.597 58.413 59.018 -0.014 0.000 1.461 92 C CB 2.027 29.756 27.740 -0.018 0.000 1.934 92 C HN 0.547 nan 8.230 nan 0.000 0.474 93 T N 3.126 117.649 114.554 -0.051 0.000 2.758 93 T HA 0.640 4.993 4.350 0.004 0.000 0.285 93 T C -0.527 174.115 174.700 -0.097 0.000 0.981 93 T CA -0.012 62.022 62.100 -0.110 0.000 0.965 93 T CB 0.462 69.272 68.868 -0.098 0.000 0.927 93 T HN 0.373 nan 8.240 nan 0.000 0.448 94 I N 2.288 122.748 120.570 -0.183 0.000 2.493 94 I HA 0.485 4.657 4.170 0.004 0.000 0.298 94 I C -0.934 175.075 176.117 -0.180 0.000 0.998 94 I CA -0.677 60.564 61.300 -0.099 0.000 1.137 94 I CB 1.825 39.769 38.000 -0.093 0.000 1.310 94 I HN 0.611 nan 8.210 nan 0.000 0.445 95 W N 4.889 126.176 121.300 -0.022 0.000 2.478 95 W HA 0.565 5.228 4.660 0.005 0.000 0.318 95 W C -0.386 176.153 176.519 0.034 0.000 1.062 95 W CA -0.357 56.987 57.345 -0.002 0.000 1.210 95 W CB 1.345 30.799 29.460 -0.009 0.000 1.325 95 W HN 0.379 nan 8.180 nan 0.000 0.496 96 Q N 1.157 121.121 119.800 0.273 0.000 2.297 96 Q HA 0.828 5.171 4.340 0.004 0.000 0.268 96 Q C -0.759 175.393 176.000 0.253 0.000 1.045 96 Q CA -0.892 55.058 55.803 0.244 0.000 0.861 96 Q CB 2.105 31.007 28.738 0.273 0.000 1.344 96 Q HN 0.226 nan 8.270 nan 0.000 0.452 97 T N 1.686 116.349 114.554 0.182 0.000 2.829 97 T HA 0.651 5.004 4.350 0.004 0.000 0.280 97 T C -0.873 173.926 174.700 0.165 0.000 0.999 97 T CA -0.395 61.800 62.100 0.159 0.000 0.983 97 T CB 1.406 70.326 68.868 0.086 0.000 0.968 97 T HN 0.803 nan 8.240 nan 0.000 0.446 98 S N 2.089 117.905 115.700 0.193 0.000 2.776 98 S HA 0.525 4.998 4.470 0.004 0.000 0.292 98 S C 0.968 175.654 174.600 0.144 0.000 1.187 98 S CA -1.008 57.310 58.200 0.196 0.000 0.834 98 S CB 0.475 63.859 63.200 0.306 0.000 1.199 98 S HN 0.461 nan 8.310 nan 0.000 0.514 99 L N 0.575 121.869 121.223 0.119 0.000 2.187 99 L HA -0.074 4.268 4.340 0.004 0.000 0.213 99 L C 2.856 179.772 176.870 0.076 0.000 1.100 99 L CA 1.688 56.572 54.840 0.073 0.000 0.765 99 L CB -0.855 41.229 42.059 0.041 0.000 0.904 99 L HN 0.912 nan 8.230 nan 0.000 0.437 100 A N -0.724 122.162 122.820 0.110 0.000 2.066 100 A HA 0.334 4.657 4.320 0.004 0.000 0.218 100 A C 1.287 178.948 177.584 0.128 0.000 1.157 100 A CA 1.186 53.302 52.037 0.132 0.000 0.670 100 A CB -0.223 18.893 19.000 0.195 0.000 0.804 100 A HN 0.509 nan 8.150 nan 0.000 0.453 101 G N -1.372 107.512 108.800 0.140 0.000 2.278 101 G HA2 0.156 4.118 3.960 0.004 0.000 0.265 101 G HA3 0.156 4.118 3.960 0.004 0.000 0.265 101 G C -0.891 174.084 174.900 0.125 0.000 1.329 101 G CA -0.288 44.855 45.100 0.071 0.000 1.017 101 G HN 0.301 nan 8.290 nan 0.000 0.472 102 K N 0.743 121.176 120.400 0.056 0.000 2.213 102 K HA 0.554 4.877 4.320 0.004 0.000 0.270 102 K C -1.072 175.636 176.600 0.180 0.000 1.002 102 K CA -0.594 55.797 56.287 0.172 0.000 0.868 102 K CB 0.526 33.098 32.500 0.119 0.000 1.093 102 K HN 0.584 nan 8.250 nan 0.000 0.454 103 H N 2.756 121.995 119.070 0.282 0.000 2.600 103 H HA 0.200 4.758 4.556 0.004 0.000 0.357 103 H C -0.635 174.570 175.328 -0.205 0.000 1.106 103 H CA -0.744 55.353 56.048 0.081 0.000 1.193 103 H CB 1.992 31.766 29.762 0.021 0.000 1.594 103 H HN 0.475 nan 8.280 nan 0.000 0.526 104 R N 2.131 122.301 120.500 -0.551 0.000 2.340 104 R HA 0.403 4.745 4.340 0.004 0.000 0.300 104 R C -1.149 174.845 176.300 -0.510 0.000 1.069 104 R CA -0.443 55.045 56.100 -1.020 0.000 0.984 104 R CB 0.488 30.065 30.300 -1.204 0.000 1.003 104 R HN 0.258 nan 8.270 nan 0.000 0.459 105 V N 3.422 123.028 119.914 -0.513 0.000 2.531 105 V HA 0.297 4.420 4.120 0.004 0.000 0.301 105 V C -0.413 175.467 176.094 -0.357 0.000 1.034 105 V CA -0.760 61.282 62.300 -0.430 0.000 0.865 105 V CB 2.198 33.611 31.823 -0.684 0.000 0.995 105 V HN 0.819 nan 8.190 nan 0.000 0.424 106 T N 6.191 120.596 114.554 -0.249 0.000 2.767 106 T HA 0.628 4.981 4.350 0.004 0.000 0.284 106 T C -0.229 174.402 174.700 -0.115 0.000 0.973 106 T CA -0.123 61.878 62.100 -0.165 0.000 0.996 106 T CB 0.637 69.434 68.868 -0.118 0.000 0.927 106 T HN 0.386 nan 8.240 nan 0.000 0.456 107 I N 3.363 123.885 120.570 -0.080 0.000 2.378 107 I HA 0.387 4.559 4.170 0.004 0.000 0.291 107 I C 0.151 176.302 176.117 0.056 0.000 0.992 107 I CA -0.717 60.578 61.300 -0.009 0.000 1.154 107 I CB 1.654 39.632 38.000 -0.038 0.000 1.315 107 I HN 0.547 nan 8.210 nan 0.000 0.448 108 E N 5.777 126.041 120.200 0.107 0.000 2.176 108 E HA 0.338 4.691 4.350 0.004 0.000 0.267 108 E C -0.891 175.786 176.600 0.129 0.000 0.893 108 E CA -0.905 55.555 56.400 0.100 0.000 0.761 108 E CB 2.816 32.556 29.700 0.068 0.000 1.133 108 E HN 0.358 nan 8.360 nan 0.000 0.409 109 K N 3.072 123.503 120.400 0.052 0.000 2.263 109 K HA 0.179 4.502 4.320 0.004 0.000 0.272 109 K C -1.216 175.345 176.600 -0.065 0.000 1.033 109 K CA -0.426 55.770 56.287 -0.151 0.000 0.884 109 K CB 0.638 33.003 32.500 -0.224 0.000 1.107 109 K HN 0.524 nan 8.250 nan 0.000 0.460 110 H N 4.641 123.616 119.070 -0.159 0.000 2.744 110 H HA 0.172 4.730 4.556 0.004 0.000 0.339 110 H C -0.736 174.523 175.328 -0.114 0.000 1.004 110 H CA -0.238 55.749 56.048 -0.101 0.000 1.257 110 H CB 0.929 30.660 29.762 -0.050 0.000 1.552 110 H HN 0.792 nan 8.280 nan 0.000 0.522 111 N N 4.052 122.606 118.700 -0.243 0.000 2.727 111 N HA -0.210 4.533 4.740 0.004 0.000 0.251 111 N C -0.077 175.370 175.510 -0.106 0.000 1.040 111 N CA 1.496 54.470 53.050 -0.127 0.000 0.712 111 N CB -0.878 37.618 38.487 0.015 0.000 0.912 111 N HN 0.935 nan 8.380 nan 0.000 0.545 112 D N -1.997 118.298 120.400 -0.175 0.000 2.978 112 D HA -0.180 4.462 4.640 0.004 0.000 0.205 112 D C -0.412 175.745 176.300 -0.237 0.000 1.093 112 D CA 2.028 55.918 54.000 -0.183 0.000 1.006 112 D CB -0.182 40.566 40.800 -0.086 0.000 1.116 112 D HN 0.634 nan 8.370 nan 0.000 0.419 113 D N -1.903 118.344 120.400 -0.256 0.000 2.493 113 D HA 0.466 5.109 4.640 0.004 0.000 0.239 113 D C -0.959 175.157 176.300 -0.306 0.000 1.049 113 D CA -0.429 53.466 54.000 -0.174 0.000 1.008 113 D CB 0.955 41.785 40.800 0.050 0.000 1.398 113 D HN -0.047 nan 8.370 nan 0.000 0.513 114 Y N 0.152 120.523 120.300 0.118 0.000 2.485 114 Y HA 0.532 5.085 4.550 0.005 0.000 0.345 114 Y C 0.419 176.422 175.900 0.172 0.000 0.998 114 Y CA -0.768 57.385 58.100 0.088 0.000 1.059 114 Y CB 1.827 40.246 38.460 -0.068 0.000 1.234 114 Y HN -0.049 nan 8.280 nan 0.000 0.461 115 R N 2.930 123.585 120.500 0.258 0.000 2.599 115 R HA 0.617 4.959 4.340 0.004 0.000 0.295 115 R C -1.451 174.921 176.300 0.122 0.000 0.963 115 R CA -0.868 55.328 56.100 0.161 0.000 0.883 115 R CB 1.839 32.195 30.300 0.093 0.000 1.171 115 R HN 0.497 nan 8.270 nan 0.000 0.450 116 I N 1.670 122.284 120.570 0.074 0.000 2.404 116 I HA 0.319 4.492 4.170 0.004 0.000 0.293 116 I C -0.039 176.076 176.117 -0.003 0.000 0.992 116 I CA -0.435 60.872 61.300 0.012 0.000 1.149 116 I CB 1.753 39.748 38.000 -0.010 0.000 1.315 116 I HN 0.485 nan 8.210 nan 0.000 0.446 117 S N 6.934 122.611 115.700 -0.038 0.000 2.482 117 S HA 0.805 5.277 4.470 0.004 0.000 0.303 117 S C -0.405 174.149 174.600 -0.077 0.000 1.091 117 S CA -0.597 57.581 58.200 -0.036 0.000 1.057 117 S CB 2.070 65.247 63.200 -0.039 0.000 1.031 117 S HN 0.365 nan 8.310 nan 0.000 0.485 118 L N 2.010 123.203 121.223 -0.050 0.000 2.408 118 L HA 0.550 4.892 4.340 0.004 0.000 0.268 118 L C -0.098 176.745 176.870 -0.046 0.000 0.986 118 L CA -0.652 54.148 54.840 -0.067 0.000 0.820 118 L CB 1.911 43.937 42.059 -0.054 0.000 1.303 118 L HN 0.563 nan 8.230 nan 0.000 0.411 119 E N 2.267 122.439 120.200 -0.047 0.000 2.283 119 E HA 0.277 4.629 4.350 0.004 0.000 0.278 119 E C -0.920 175.682 176.600 0.003 0.000 1.027 119 E CA -0.356 56.028 56.400 -0.027 0.000 0.843 119 E CB 1.165 30.844 29.700 -0.035 0.000 1.062 119 E HN 0.508 nan 8.360 nan 0.000 0.401 120 Q N 1.442 121.238 119.800 -0.007 0.000 2.293 120 Q HA 0.438 4.781 4.340 0.004 0.000 0.216 120 Q C 0.291 176.290 176.000 -0.002 0.000 1.003 120 Q CA -0.940 54.862 55.803 -0.001 0.000 0.995 120 Q CB 1.185 29.907 28.738 -0.028 0.000 1.172 120 Q HN 0.673 nan 8.270 nan 0.000 0.518 121 G N 0.009 108.802 108.800 -0.012 0.000 2.651 121 G HA2 0.138 4.100 3.960 0.004 0.000 0.260 121 G HA3 0.138 4.100 3.960 0.004 0.000 0.260 121 G C -0.495 174.367 174.900 -0.064 0.000 1.216 121 G CA -0.416 44.662 45.100 -0.036 0.000 0.913 121 G HN 0.394 nan 8.290 nan 0.000 0.535 122 T N 2.795 117.305 114.554 -0.073 0.000 2.902 122 T HA 0.271 4.624 4.350 0.004 0.000 0.301 122 T C -1.899 172.716 174.700 -0.141 0.000 1.012 122 T CA -0.326 61.722 62.100 -0.087 0.000 1.151 122 T CB 0.999 69.823 68.868 -0.075 0.000 0.946 122 T HN 0.352 nan 8.240 nan 0.000 0.542 123 P HA 0.328 nan 4.420 nan 0.000 0.268 123 P C -0.118 176.918 177.300 -0.440 0.000 1.204 123 P CA -0.162 62.754 63.100 -0.306 0.000 0.768 123 P CB 0.637 32.211 31.700 -0.211 0.000 0.842 124 G N 1.474 109.858 108.800 -0.693 0.000 2.659 124 G HA2 0.685 4.648 3.960 0.004 0.000 0.296 124 G HA3 0.685 4.648 3.960 0.004 0.000 0.296 124 G C -1.964 172.376 174.900 -0.934 0.000 1.369 124 G CA -0.553 44.177 45.100 -0.617 0.000 0.937 124 G HN 0.264 nan 8.290 nan 0.000 0.485 125 F N -0.155 119.745 119.950 -0.083 0.000 2.578 125 F HA 0.495 5.025 4.527 0.004 0.000 0.311 125 F C 0.277 176.084 175.800 0.012 0.000 1.094 125 F CA -0.853 57.132 58.000 -0.024 0.000 0.923 125 F CB 2.478 41.421 39.000 -0.096 0.000 1.230 125 F HN 0.382 nan 8.300 nan 0.000 0.450 126 E N 2.375 122.706 120.200 0.218 0.000 2.250 126 E HA 0.414 4.767 4.350 0.004 0.000 0.265 126 E C -2.498 174.216 176.600 0.191 0.000 1.033 126 E CA -2.071 54.421 56.400 0.152 0.000 0.888 126 E CB 0.773 30.532 29.700 0.099 0.000 1.151 126 E HN 0.210 nan 8.360 nan 0.000 0.412 127 P HA 0.042 nan 4.420 nan 0.000 0.266 127 P C -2.485 174.907 177.300 0.153 0.000 1.195 127 P CA -0.846 62.340 63.100 0.143 0.000 0.768 127 P CB -0.317 31.444 31.700 0.100 0.000 0.838 128 P HA -0.029 nan 4.420 nan 0.000 0.263 128 P C -0.365 177.005 177.300 0.117 0.000 1.175 128 P CA 0.585 63.779 63.100 0.156 0.000 0.761 128 P CB 0.196 31.975 31.700 0.133 0.000 0.794 129 L N 3.452 124.745 121.223 0.117 0.000 2.410 129 L HA 0.183 4.525 4.340 0.004 0.000 0.273 129 L C 1.092 178.008 176.870 0.077 0.000 1.144 129 L CA 0.498 55.394 54.840 0.093 0.000 0.863 129 L CB -0.062 42.057 42.059 0.100 0.000 1.140 129 L HN 0.428 nan 8.230 nan 0.000 0.463 130 E N 1.074 121.312 120.200 0.062 0.000 2.404 130 E HA 0.632 4.985 4.350 0.004 0.000 0.264 130 E C 0.417 177.040 176.600 0.039 0.000 0.946 130 E CA -0.310 56.119 56.400 0.048 0.000 0.806 130 E CB 1.676 31.403 29.700 0.045 0.000 1.334 130 E HN 0.643 nan 8.360 nan 0.000 0.429 131 G N 0.992 109.810 108.800 0.030 0.000 2.634 131 G HA2 -0.427 3.536 3.960 0.004 0.000 0.309 131 G HA3 -0.427 3.536 3.960 0.004 0.000 0.309 131 G C 0.698 175.610 174.900 0.021 0.000 1.265 131 G CA 0.997 46.111 45.100 0.023 0.000 0.998 131 G HN 0.643 nan 8.290 nan 0.000 0.551 132 E N -0.377 119.835 120.200 0.020 0.000 2.208 132 E HA 0.077 4.430 4.350 0.004 0.000 0.193 132 E C 2.801 179.413 176.600 0.019 0.000 0.988 132 E CA 1.496 57.906 56.400 0.016 0.000 0.828 132 E CB -0.164 29.545 29.700 0.015 0.000 0.763 132 E HN 0.457 nan 8.360 nan 0.000 0.478 133 T N 0.168 114.740 114.554 0.030 0.000 2.812 133 T HA -0.113 4.240 4.350 0.004 0.000 0.264 133 T C 1.805 176.532 174.700 0.045 0.000 1.042 133 T CA 1.083 63.209 62.100 0.043 0.000 1.140 133 T CB -0.085 68.817 68.868 0.056 0.000 0.870 133 T HN 0.109 nan 8.240 nan 0.000 0.445 134 R N 1.080 121.605 120.500 0.042 0.000 2.081 134 R HA -0.010 4.333 4.340 0.004 0.000 0.235 134 R C 2.493 178.802 176.300 0.015 0.000 1.131 134 R CA 1.430 57.553 56.100 0.038 0.000 0.960 134 R CB -0.414 29.908 30.300 0.038 0.000 0.856 134 R HN 0.341 nan 8.270 nan 0.000 0.436 135 A N 0.509 123.334 122.820 0.008 0.000 1.969 135 A HA -0.034 4.288 4.320 0.004 0.000 0.218 135 A C 2.305 179.875 177.584 -0.022 0.000 1.169 135 A CA 1.493 53.526 52.037 -0.006 0.000 0.635 135 A CB -0.618 18.380 19.000 -0.003 0.000 0.810 135 A HN 0.545 nan 8.150 nan 0.000 0.445 136 A N -0.181 122.628 122.820 -0.018 0.000 1.929 136 A HA 0.023 4.346 4.320 0.004 0.000 0.216 136 A C 2.078 179.613 177.584 -0.081 0.000 1.176 136 A CA 1.311 53.324 52.037 -0.040 0.000 0.628 136 A CB -0.506 18.482 19.000 -0.020 0.000 0.816 136 A HN 0.466 nan 8.150 nan 0.000 0.444 137 I N -0.266 120.270 120.570 -0.056 0.000 2.202 137 I HA -0.246 3.927 4.170 0.004 0.000 0.242 137 I C 2.262 178.298 176.117 -0.134 0.000 1.091 137 I CA 1.234 62.472 61.300 -0.103 0.000 1.368 137 I CB -0.278 37.733 38.000 0.018 0.000 1.058 137 I HN 0.289 nan 8.210 nan 0.000 0.410 138 I N 0.690 121.212 120.570 -0.081 0.000 2.208 138 I HA -0.337 3.835 4.170 0.004 0.000 0.245 138 I C 2.231 178.277 176.117 -0.118 0.000 1.097 138 I CA 1.777 63.027 61.300 -0.084 0.000 1.363 138 I CB -0.478 37.494 38.000 -0.047 0.000 1.051 138 I HN 0.309 nan 8.210 nan 0.000 0.413 139 N N 0.687 119.319 118.700 -0.113 0.000 2.270 139 N HA -0.089 4.653 4.740 0.004 0.000 0.181 139 N C 1.751 177.110 175.510 -0.251 0.000 1.016 139 N CA 1.162 54.142 53.050 -0.117 0.000 0.870 139 N CB -0.025 38.421 38.487 -0.069 0.000 0.979 139 N HN 0.303 nan 8.380 nan 0.000 0.431 140 A N -0.119 122.517 122.820 -0.306 0.000 2.119 140 A HA 0.045 4.367 4.320 0.004 0.000 0.217 140 A C 1.721 178.908 177.584 -0.661 0.000 1.153 140 A CA 0.685 52.449 52.037 -0.456 0.000 0.692 140 A CB -0.362 18.404 19.000 -0.389 0.000 0.799 140 A HN 0.350 nan 8.150 nan 0.000 0.458 141 L N -2.216 118.708 121.223 -0.499 0.000 2.607 141 L HA 0.143 4.486 4.340 0.004 0.000 0.228 141 L C 0.098 176.788 176.870 -0.300 0.000 1.123 141 L CA 0.073 54.664 54.840 -0.415 0.000 0.890 141 L CB -0.534 41.386 42.059 -0.232 0.000 1.103 141 L HN 0.652 nan 8.230 nan 0.000 0.468 142 H N -1.180 117.826 119.070 -0.106 0.000 2.880 142 H HA -0.117 4.441 4.556 0.004 0.000 0.304 142 H C -0.256 175.034 175.328 -0.063 0.000 1.259 142 H CA -0.014 55.987 56.048 -0.079 0.000 1.153 142 H CB -1.862 27.855 29.762 -0.076 0.000 1.395 142 H HN 0.236 nan 8.280 nan 0.000 0.420 143 L N -0.354 120.866 121.223 -0.005 0.000 2.260 143 L HA 0.703 5.045 4.340 0.004 0.000 0.265 143 L C 1.001 177.860 176.870 -0.018 0.000 1.015 143 L CA -0.405 54.427 54.840 -0.014 0.000 0.826 143 L CB 1.894 43.929 42.059 -0.040 0.000 1.373 143 L HN 0.329 nan 8.230 nan 0.000 0.450 144 T N -4.538 110.005 114.554 -0.018 0.000 2.883 144 T HA 0.281 4.633 4.350 0.004 0.000 0.284 144 T C 0.593 175.280 174.700 -0.021 0.000 1.041 144 T CA -0.697 61.393 62.100 -0.017 0.000 1.007 144 T CB 1.612 70.474 68.868 -0.011 0.000 1.220 144 T HN 0.488 nan 8.240 nan 0.000 0.552 145 E N 0.315 120.505 120.200 -0.017 0.000 2.209 145 E HA -0.161 4.191 4.350 0.004 0.000 0.196 145 E C 1.401 177.990 176.600 -0.018 0.000 0.993 145 E CA 1.387 57.778 56.400 -0.016 0.000 0.819 145 E CB -0.356 29.338 29.700 -0.010 0.000 0.745 145 E HN 0.790 nan 8.360 nan 0.000 0.477 146 D N 0.749 121.140 120.400 -0.016 0.000 2.309 146 D HA -0.134 4.509 4.640 0.004 0.000 0.212 146 D C 1.005 177.292 176.300 -0.022 0.000 0.968 146 D CA 0.825 54.815 54.000 -0.017 0.000 0.882 146 D CB 0.104 40.896 40.800 -0.014 0.000 0.918 146 D HN 0.056 nan 8.370 nan 0.000 0.503 147 D N -0.633 119.750 120.400 -0.028 0.000 2.366 147 D HA 0.013 4.655 4.640 0.004 0.000 0.205 147 D C 0.437 176.704 176.300 -0.054 0.000 1.022 147 D CA -0.021 53.956 54.000 -0.039 0.000 0.868 147 D CB 0.691 41.468 40.800 -0.039 0.000 0.953 147 D HN 0.229 nan 8.370 nan 0.000 0.514 148 I N 1.663 122.204 120.570 -0.049 0.000 2.472 148 I HA 0.070 4.242 4.170 0.004 0.000 0.290 148 I C 0.593 176.682 176.117 -0.046 0.000 1.016 148 I CA -1.155 60.110 61.300 -0.059 0.000 1.348 148 I CB 0.513 38.489 38.000 -0.040 0.000 1.417 148 I HN -0.153 nan 8.210 nan 0.000 0.521 149 L N 8.915 130.104 121.223 -0.056 0.000 2.584 149 L HA 0.138 4.480 4.340 0.004 0.000 0.272 149 L C -2.000 174.868 176.870 -0.004 0.000 1.195 149 L CA -0.926 53.899 54.840 -0.025 0.000 0.920 149 L CB -0.627 41.426 42.059 -0.010 0.000 1.173 149 L HN 0.367 nan 8.230 nan 0.000 0.489 150 P HA 0.144 nan 4.420 nan 0.000 0.262 150 P C 0.660 177.955 177.300 -0.008 0.000 1.182 150 P CA 0.886 63.982 63.100 -0.007 0.000 0.761 150 P CB 0.491 32.186 31.700 -0.007 0.000 0.795 151 G N 1.823 110.616 108.800 -0.012 0.000 2.155 151 G HA2 -0.246 3.717 3.960 0.004 0.000 0.257 151 G HA3 -0.246 3.717 3.960 0.004 0.000 0.257 151 G C -0.195 174.678 174.900 -0.046 0.000 0.983 151 G CA -0.194 44.892 45.100 -0.023 0.000 0.676 151 G HN 0.464 nan 8.290 nan 0.000 0.528 152 L N 1.280 122.486 121.223 -0.028 0.000 2.346 152 L HA 0.592 4.935 4.340 0.004 0.000 0.274 152 L C -1.769 175.118 176.870 0.029 0.000 1.007 152 L CA -2.328 52.480 54.840 -0.053 0.000 0.818 152 L CB 2.269 44.364 42.059 0.060 0.000 1.284 152 L HN -0.042 nan 8.230 nan 0.000 0.424 153 P HA 0.343 nan 4.420 nan 0.000 0.279 153 P C -0.847 176.591 177.300 0.230 0.000 1.252 153 P CA -0.419 62.754 63.100 0.120 0.000 0.811 153 P CB 1.365 33.132 31.700 0.112 0.000 1.035 154 I N 1.581 122.241 120.570 0.150 0.000 2.342 154 I HA 0.332 4.505 4.170 0.004 0.000 0.291 154 I C 0.584 176.807 176.117 0.177 0.000 1.010 154 I CA 0.186 61.562 61.300 0.128 0.000 1.308 154 I CB 0.637 38.689 38.000 0.087 0.000 1.400 154 I HN 0.412 nan 8.210 nan 0.000 0.488 155 Q N 5.196 125.111 119.800 0.193 0.000 2.503 155 Q HA 0.344 4.687 4.340 0.004 0.000 0.268 155 Q C -2.044 174.086 176.000 0.216 0.000 0.982 155 Q CA -0.719 55.239 55.803 0.259 0.000 0.907 155 Q CB 2.223 31.232 28.738 0.452 0.000 1.467 155 Q HN 0.381 nan 8.270 nan 0.000 0.394 156 V N 2.293 122.317 119.914 0.183 0.000 2.508 156 V HA 0.668 4.790 4.120 0.004 0.000 0.281 156 V C 0.080 176.290 176.094 0.194 0.000 1.041 156 V CA 0.578 62.948 62.300 0.116 0.000 1.016 156 V CB 0.588 32.442 31.823 0.052 0.000 0.984 156 V HN 0.760 nan 8.190 nan 0.000 0.478 157 A N 4.160 127.061 122.820 0.136 0.000 2.423 157 A HA 0.922 5.245 4.320 0.004 0.000 0.304 157 A C -0.337 177.190 177.584 -0.096 0.000 1.104 157 A CA -0.568 51.521 52.037 0.087 0.000 0.757 157 A CB 2.363 21.558 19.000 0.324 0.000 1.313 157 A HN 0.709 nan 8.150 nan 0.000 0.423 158 T N -0.536 113.870 114.554 -0.246 0.000 2.889 158 T HA 0.575 4.928 4.350 0.004 0.000 0.315 158 T C -0.242 174.316 174.700 -0.237 0.000 1.291 158 T CA 0.414 62.391 62.100 -0.205 0.000 1.028 158 T CB 1.373 70.134 68.868 -0.177 0.000 1.235 158 T HN 1.383 nan 8.240 nan 0.000 0.491 159 T N -0.095 114.361 114.554 -0.163 0.000 3.393 159 T HA 0.589 4.941 4.350 0.004 0.000 0.298 159 T C 1.151 175.785 174.700 -0.110 0.000 1.004 159 T CA 0.555 62.573 62.100 -0.137 0.000 0.956 159 T CB 0.248 69.055 68.868 -0.102 0.000 1.182 159 T HN 1.256 nan 8.240 nan 0.000 0.497 160 G N 1.163 109.870 108.800 -0.156 0.000 3.898 160 G HA2 -0.026 3.937 3.960 0.004 0.000 0.196 160 G HA3 -0.026 3.937 3.960 0.004 0.000 0.196 160 G C -0.423 174.182 174.900 -0.492 0.000 1.322 160 G CA -0.641 44.300 45.100 -0.264 0.000 0.942 160 G HN 0.601 nan 8.290 nan 0.000 0.400 161 H N 1.779 120.787 119.070 -0.103 0.000 2.970 161 H HA 0.555 5.114 4.556 0.004 0.000 0.315 161 H C -0.011 175.247 175.328 -0.117 0.000 0.992 161 H CA 0.164 56.151 56.048 -0.101 0.000 1.363 161 H CB 1.392 31.095 29.762 -0.099 0.000 1.532 161 H HN 0.512 nan 8.280 nan 0.000 0.514 162 S N 3.871 119.547 115.700 -0.040 0.000 2.576 162 S HA 0.337 4.810 4.470 0.004 0.000 0.276 162 S C 0.053 174.602 174.600 -0.086 0.000 1.339 162 S CA -0.563 57.593 58.200 -0.075 0.000 1.039 162 S CB 1.488 64.641 63.200 -0.079 0.000 0.902 162 S HN 0.445 nan 8.310 nan 0.000 0.516 163 K N 1.581 121.923 120.400 -0.096 0.000 2.482 163 K HA 0.557 4.880 4.320 0.004 0.000 0.257 163 K C -0.571 175.983 176.600 -0.077 0.000 0.969 163 K CA -0.821 55.399 56.287 -0.112 0.000 0.842 163 K CB 1.838 34.266 32.500 -0.120 0.000 1.359 163 K HN 0.506 nan 8.250 nan 0.000 0.441 167 P HA 0.357 nan 4.420 nan 0.000 0.282 167 P C -0.879 176.147 177.300 -0.456 0.000 1.274 167 P CA 0.015 62.611 63.100 -0.839 0.000 0.770 167 P CB 1.034 32.526 31.700 -0.347 0.000 0.867 168 L N 3.272 124.206 121.223 -0.483 0.000 2.330 168 L HA 0.471 4.813 4.340 0.004 0.000 0.271 168 L C 1.034 177.801 176.870 -0.172 0.000 1.013 168 L CA -1.235 53.454 54.840 -0.251 0.000 0.816 168 L CB 1.554 43.485 42.059 -0.213 0.000 1.287 168 L HN 0.214 nan 8.230 nan 0.000 0.435 169 K N 2.135 122.474 120.400 -0.101 0.000 2.319 169 K HA 0.090 4.413 4.320 0.004 0.000 0.265 169 K C -1.532 175.036 176.600 -0.052 0.000 1.000 169 K CA -1.312 54.939 56.287 -0.060 0.000 0.943 169 K CB 0.657 33.133 32.500 -0.041 0.000 0.950 169 K HN 0.329 nan 8.250 nan 0.000 0.485 170 P HA -0.140 nan 4.420 nan 0.000 0.222 170 P C 0.230 177.518 177.300 -0.020 0.000 1.147 170 P CA 1.307 64.395 63.100 -0.020 0.000 0.790 170 P CB 0.293 31.990 31.700 -0.005 0.000 0.780 171 E N -0.486 119.701 120.200 -0.021 0.000 2.274 171 E HA -0.018 4.334 4.350 0.004 0.000 0.194 171 E C 0.572 177.160 176.600 -0.020 0.000 0.996 171 E CA 0.200 56.590 56.400 -0.017 0.000 0.840 171 E CB -0.650 29.040 29.700 -0.016 0.000 0.772 171 E HN 0.065 nan 8.360 nan 0.000 0.491 172 V N 2.472 122.369 119.914 -0.028 0.000 2.585 172 V HA -0.054 4.069 4.120 0.004 0.000 0.296 172 V C 0.299 176.381 176.094 -0.020 0.000 1.035 172 V CA -0.092 62.191 62.300 -0.027 0.000 1.084 172 V CB 0.809 32.606 31.823 -0.042 0.000 0.953 172 V HN 0.106 nan 8.190 nan 0.000 0.483 173 D N 4.332 124.726 120.400 -0.011 0.000 2.435 173 D HA 0.102 4.744 4.640 0.004 0.000 0.230 173 D C 0.879 177.182 176.300 0.005 0.000 1.215 173 D CA 0.028 54.026 54.000 -0.003 0.000 0.947 173 D CB 0.569 41.369 40.800 0.000 0.000 1.048 173 D HN 0.559 nan 8.370 nan 0.000 0.512 174 I N 2.448 123.019 120.570 0.001 0.000 2.394 174 I HA -0.229 3.943 4.170 0.004 0.000 0.251 174 I C 0.941 177.085 176.117 0.045 0.000 1.136 174 I CA 0.905 62.213 61.300 0.014 0.000 1.425 174 I CB 0.370 38.364 38.000 -0.010 0.000 1.079 174 I HN 0.181 nan 8.210 nan 0.000 0.425 175 D N 1.031 121.451 120.400 0.033 0.000 2.264 175 D HA -0.084 4.558 4.640 0.004 0.000 0.208 175 D C 2.030 178.363 176.300 0.056 0.000 0.966 175 D CA 1.128 55.154 54.000 0.045 0.000 0.864 175 D CB -0.005 40.812 40.800 0.028 0.000 0.933 175 D HN 0.459 nan 8.370 nan 0.000 0.499 176 A N 0.158 123.005 122.820 0.045 0.000 2.123 176 A HA 0.086 4.408 4.320 0.004 0.000 0.214 176 A C 1.084 178.701 177.584 0.055 0.000 1.152 176 A CA -0.132 51.929 52.037 0.040 0.000 0.728 176 A CB -0.288 18.725 19.000 0.021 0.000 0.814 176 A HN 0.158 nan 8.150 nan 0.000 0.464 177 L N 0.989 122.258 121.223 0.076 0.000 2.601 177 L HA 0.058 4.401 4.340 0.004 0.000 0.277 177 L C 0.494 177.404 176.870 0.067 0.000 1.219 177 L CA 0.220 55.104 54.840 0.073 0.000 0.915 177 L CB 0.525 42.654 42.059 0.116 0.000 1.160 177 L HN 0.205 nan 8.230 nan 0.000 0.494 178 S N 4.865 120.579 115.700 0.023 0.000 2.389 178 S HA 0.450 4.922 4.470 0.004 0.000 0.201 178 S C -2.368 172.207 174.600 -0.043 0.000 1.422 178 S CA -1.212 56.984 58.200 -0.006 0.000 1.216 178 S CB 0.765 63.984 63.200 0.032 0.000 1.130 178 S HN 0.304 nan 8.310 nan 0.000 0.465 179 P HA 0.205 nan 4.420 nan 0.000 0.274 179 P C -0.689 176.462 177.300 -0.248 0.000 1.231 179 P CA -0.392 62.449 63.100 -0.431 0.000 0.790 179 P CB 0.413 31.656 31.700 -0.762 0.000 0.951 180 D N 1.904 122.140 120.400 -0.274 0.000 2.357 180 D HA -0.006 4.636 4.640 0.004 0.000 0.265 180 D C 1.011 177.201 176.300 -0.184 0.000 1.334 180 D CA 0.322 54.236 54.000 -0.143 0.000 0.984 180 D CB -0.058 40.666 40.800 -0.128 0.000 1.077 180 D HN 0.242 nan 8.370 nan 0.000 0.514 181 L N 3.209 124.355 121.223 -0.128 0.000 2.141 181 L HA -0.147 4.196 4.340 0.004 0.000 0.209 181 L C 2.046 178.879 176.870 -0.062 0.000 1.094 181 L CA 0.493 55.272 54.840 -0.102 0.000 0.763 181 L CB -0.318 41.717 42.059 -0.039 0.000 0.908 181 L HN 0.329 nan 8.230 nan 0.000 0.437 182 N N 0.560 119.232 118.700 -0.046 0.000 2.106 182 N HA -0.125 4.617 4.740 0.004 0.000 0.188 182 N C 1.982 177.468 175.510 -0.039 0.000 1.029 182 N CA 1.525 54.560 53.050 -0.025 0.000 0.848 182 N CB -0.260 38.219 38.487 -0.013 0.000 1.007 182 N HN 0.297 nan 8.380 nan 0.000 0.423 183 A N 1.793 124.568 122.820 -0.074 0.000 1.883 183 A HA -0.097 4.226 4.320 0.004 0.000 0.217 183 A C 2.407 179.919 177.584 -0.121 0.000 1.186 183 A CA 1.054 53.035 52.037 -0.093 0.000 0.624 183 A CB -0.876 18.046 19.000 -0.130 0.000 0.822 183 A HN 0.217 nan 8.150 nan 0.000 0.444 184 L N -0.823 120.275 121.223 -0.208 0.000 2.079 184 L HA -0.178 4.165 4.340 0.004 0.000 0.210 184 L C 2.785 179.672 176.870 0.029 0.000 1.081 184 L CA 1.797 56.455 54.840 -0.303 0.000 0.752 184 L CB -0.915 40.859 42.059 -0.474 0.000 0.896 184 L HN 0.377 nan 8.230 nan 0.000 0.433 185 T N -0.187 114.393 114.554 0.043 0.000 2.746 185 T HA -0.146 4.207 4.350 0.004 0.000 0.267 185 T C 1.990 176.745 174.700 0.091 0.000 1.039 185 T CA 1.312 63.470 62.100 0.097 0.000 1.142 185 T CB -0.166 68.738 68.868 0.061 0.000 0.866 185 T HN 0.454 nan 8.240 nan 0.000 0.444 186 A N 0.900 123.751 122.820 0.052 0.000 1.933 186 A HA 0.010 4.333 4.320 0.004 0.000 0.218 186 A C 2.232 179.862 177.584 0.076 0.000 1.175 186 A CA 1.129 53.196 52.037 0.049 0.000 0.628 186 A CB -0.702 18.312 19.000 0.022 0.000 0.814 186 A HN 0.527 nan 8.150 nan 0.000 0.444 187 I N -0.601 120.030 120.570 0.102 0.000 2.315 187 I HA -0.181 3.992 4.170 0.004 0.000 0.248 187 I C 2.631 178.882 176.117 0.224 0.000 1.117 187 I CA 1.178 62.576 61.300 0.162 0.000 1.404 187 I CB -0.191 37.917 38.000 0.181 0.000 1.071 187 I HN 0.190 nan 8.210 nan 0.000 0.419 188 S N 0.609 116.477 115.700 0.281 0.000 2.383 188 S HA -0.195 4.278 4.470 0.004 0.000 0.229 188 S C 1.959 176.611 174.600 0.087 0.000 1.030 188 S CA 1.383 59.689 58.200 0.176 0.000 1.002 188 S CB -0.139 63.177 63.200 0.194 0.000 0.829 188 S HN 0.376 nan 8.310 nan 0.000 0.467 189 K N 1.078 121.529 120.400 0.084 0.000 2.026 189 K HA -0.030 4.293 4.320 0.004 0.000 0.208 189 K C 2.286 178.914 176.600 0.046 0.000 1.048 189 K CA 0.921 57.240 56.287 0.055 0.000 0.929 189 K CB -0.113 32.416 32.500 0.049 0.000 0.713 189 K HN 0.142 nan 8.250 nan 0.000 0.439 190 K N 1.002 121.435 120.400 0.055 0.000 2.009 190 K HA -0.158 4.165 4.320 0.004 0.000 0.210 190 K C 2.210 178.836 176.600 0.043 0.000 1.049 190 K CA 1.772 58.087 56.287 0.048 0.000 0.929 190 K CB -0.242 32.291 32.500 0.055 0.000 0.714 190 K HN 0.345 nan 8.250 nan 0.000 0.440 191 I N -3.223 117.376 120.570 0.050 0.000 3.578 191 I HA 0.218 4.390 4.170 0.004 0.000 0.295 191 I C 0.828 176.952 176.117 0.012 0.000 1.280 191 I CA 0.561 61.883 61.300 0.036 0.000 1.347 191 I CB 0.074 38.102 38.000 0.047 0.000 1.051 191 I HN 0.188 nan 8.210 nan 0.000 0.460 192 G N 1.313 110.118 108.800 0.008 0.000 2.198 192 G HA2 -0.284 3.678 3.960 0.004 0.000 0.257 192 G HA3 -0.284 3.678 3.960 0.004 0.000 0.257 192 G C -0.108 174.773 174.900 -0.032 0.000 1.042 192 G CA 0.068 45.164 45.100 -0.006 0.000 0.791 192 G HN 0.631 nan 8.290 nan 0.000 0.502 193 C N 0.061 119.324 119.300 -0.060 0.000 2.608 193 C HA 0.703 5.165 4.460 0.004 0.000 0.325 193 C C 0.712 175.596 174.990 -0.177 0.000 1.147 193 C CA -0.761 58.182 59.018 -0.124 0.000 1.359 193 C CB 1.160 28.797 27.740 -0.171 0.000 1.912 193 C HN 0.342 nan 8.230 nan 0.000 0.466 194 N N 2.268 120.888 118.700 -0.134 0.000 2.230 194 N HA 0.251 4.993 4.740 0.004 0.000 0.202 194 N C 0.195 175.653 175.510 -0.086 0.000 1.119 194 N CA 0.418 53.425 53.050 -0.073 0.000 0.851 194 N CB 1.147 39.628 38.487 -0.009 0.000 0.990 194 N HN 0.931 nan 8.380 nan 0.000 0.497 195 G N -0.069 108.580 108.800 -0.250 0.000 2.731 195 G HA2 0.575 4.537 3.960 0.004 0.000 0.298 195 G HA3 0.575 4.537 3.960 0.004 0.000 0.298 195 G C -1.576 173.143 174.900 -0.302 0.000 1.424 195 G CA -0.455 44.562 45.100 -0.139 0.000 1.029 195 G HN -0.052 nan 8.290 nan 0.000 0.518 196 F N 1.034 121.086 119.950 0.170 0.000 2.482 196 F HA 0.598 5.128 4.527 0.004 0.000 0.331 196 F C -0.553 175.428 175.800 0.301 0.000 1.115 196 F CA -1.000 57.124 58.000 0.207 0.000 0.955 196 F CB 2.470 41.588 39.000 0.197 0.000 1.136 196 F HN 0.347 nan 8.300 nan 0.000 0.452 197 F N 6.252 126.334 119.950 0.221 0.000 2.550 197 F HA 0.467 4.996 4.527 0.004 0.000 0.348 197 F C -2.563 173.370 175.800 0.222 0.000 1.219 197 F CA -3.354 54.736 58.000 0.150 0.000 1.203 197 F CB 0.535 39.561 39.000 0.043 0.000 1.436 197 F HN 0.135 nan 8.300 nan 0.000 0.541 198 P HA 0.193 nan 4.420 nan 0.000 0.268 198 P C -1.019 176.081 177.300 -0.334 0.000 1.204 198 P CA 0.441 63.464 63.100 -0.129 0.000 0.768 198 P CB 0.664 32.363 31.700 -0.003 0.000 0.842 199 F N 0.161 119.856 119.950 -0.423 0.000 2.668 199 F HA 0.647 5.177 4.527 0.004 0.000 0.309 199 F C -1.179 174.509 175.800 -0.187 0.000 1.117 199 F CA -1.138 56.613 58.000 -0.415 0.000 0.951 199 F CB 1.588 40.246 39.000 -0.570 0.000 1.323 199 F HN 0.415 nan 8.300 nan 0.000 0.451 200 Q N 1.704 121.496 119.800 -0.014 0.000 2.495 200 Q HA 0.751 5.094 4.340 0.004 0.000 0.287 200 Q C -1.872 174.213 176.000 0.142 0.000 1.078 200 Q CA -1.103 54.681 55.803 -0.031 0.000 0.793 200 Q CB 3.191 31.892 28.738 -0.061 0.000 1.459 200 Q HN 0.820 nan 8.270 nan 0.000 0.422 201 I N 1.306 121.944 120.570 0.113 0.000 2.377 201 I HA 0.391 4.564 4.170 0.004 0.000 0.293 201 I C -0.058 176.108 176.117 0.081 0.000 0.987 201 I CA -0.898 60.487 61.300 0.142 0.000 1.185 201 I CB 1.572 39.668 38.000 0.160 0.000 1.341 201 I HN 0.429 nan 8.210 nan 0.000 0.455 202 R N 6.232 126.779 120.500 0.078 0.000 2.449 202 R HA 0.188 4.531 4.340 0.004 0.000 0.296 202 R C -2.313 174.013 176.300 0.043 0.000 1.047 202 R CA -1.535 54.591 56.100 0.043 0.000 1.018 202 R CB -0.185 30.134 30.300 0.032 0.000 0.962 202 R HN 0.244 nan 8.270 nan 0.000 0.428 203 P HA -0.086 nan 4.420 nan 0.000 0.258 203 P C 0.615 177.933 177.300 0.030 0.000 1.172 203 P CA 1.046 64.162 63.100 0.027 0.000 0.762 203 P CB 0.468 32.178 31.700 0.015 0.000 0.764 204 G N 2.094 110.914 108.800 0.034 0.000 2.155 204 G HA2 -0.274 3.689 3.960 0.004 0.000 0.257 204 G HA3 -0.274 3.689 3.960 0.004 0.000 0.257 204 G C -0.047 174.877 174.900 0.040 0.000 0.983 204 G CA 0.078 45.197 45.100 0.033 0.000 0.676 204 G HN 0.557 nan 8.290 nan 0.000 0.528 205 K N -0.727 119.705 120.400 0.053 0.000 2.426 205 K HA 0.423 4.746 4.320 0.004 0.000 0.251 205 K C -0.714 175.936 176.600 0.082 0.000 0.941 205 K CA -1.092 55.232 56.287 0.062 0.000 0.808 205 K CB 0.981 33.519 32.500 0.062 0.000 1.265 205 K HN -0.020 nan 8.250 nan 0.000 0.432 206 N N 2.776 121.527 118.700 0.084 0.000 3.254 206 N HA 0.080 4.822 4.740 0.004 0.000 0.308 206 N C -1.300 174.273 175.510 0.104 0.000 1.281 206 N CA 0.238 53.345 53.050 0.096 0.000 1.212 206 N CB 0.040 38.578 38.487 0.086 0.000 1.478 206 N HN 0.440 nan 8.380 nan 0.000 0.548 207 E N -0.858 119.418 120.200 0.128 0.000 2.343 207 E HA 0.392 4.744 4.350 0.004 0.000 0.278 207 E C -0.717 175.998 176.600 0.191 0.000 0.910 207 E CA -0.811 55.693 56.400 0.172 0.000 0.757 207 E CB 1.833 31.661 29.700 0.213 0.000 1.218 207 E HN 0.257 nan 8.360 nan 0.000 0.435 208 T N -1.247 113.448 114.554 0.235 0.000 2.916 208 T HA 0.520 4.872 4.350 0.004 0.000 0.292 208 T C -0.914 173.928 174.700 0.237 0.000 1.055 208 T CA -0.991 61.242 62.100 0.222 0.000 1.009 208 T CB 1.864 70.856 68.868 0.206 0.000 1.118 208 T HN 0.231 nan 8.240 nan 0.000 0.497 209 D N 0.265 120.760 120.400 0.158 0.000 2.505 209 D HA 0.572 5.215 4.640 0.004 0.000 0.249 209 D C -0.385 175.935 176.300 0.033 0.000 1.082 209 D CA -0.448 53.614 54.000 0.103 0.000 0.839 209 D CB 2.181 43.005 40.800 0.039 0.000 1.317 209 D HN 0.919 nan 8.370 nan 0.000 0.497 210 G N 1.295 110.081 108.800 -0.024 0.000 2.672 210 G HA2 0.709 4.672 3.960 0.004 0.000 0.292 210 G HA3 0.709 4.672 3.960 0.004 0.000 0.292 210 G C -0.690 174.104 174.900 -0.176 0.000 1.375 210 G CA -0.560 44.362 45.100 -0.295 0.000 0.890 210 G HN 0.314 nan 8.290 nan 0.000 0.476 214 S N 1.129 117.022 115.700 0.321 0.000 2.526 214 S HA 0.300 4.773 4.470 0.004 0.000 0.220 214 S C -2.328 172.385 174.600 0.188 0.000 1.159 214 S CA -0.938 57.402 58.200 0.233 0.000 1.196 214 S CB 0.708 63.984 63.200 0.126 0.000 1.225 214 S HN 0.331 nan 8.310 nan 0.000 0.432 215 P HA -0.042 nan 4.420 nan 0.000 0.220 215 P C 1.492 178.859 177.300 0.113 0.000 1.148 215 P CA 1.354 64.537 63.100 0.139 0.000 0.803 215 P CB -0.096 31.672 31.700 0.113 0.000 0.782 216 A N 0.208 123.106 122.820 0.129 0.000 2.216 216 A HA -0.051 4.272 4.320 0.004 0.000 0.214 216 A C 1.826 179.455 177.584 0.075 0.000 1.160 216 A CA 0.956 53.053 52.037 0.100 0.000 0.725 216 A CB -1.289 17.779 19.000 0.112 0.000 0.784 216 A HN 0.438 nan 8.150 nan 0.000 0.472 217 I N -6.412 114.203 120.570 0.076 0.000 3.817 217 I HA 0.572 4.745 4.170 0.004 0.000 0.325 217 I C 0.887 177.040 176.117 0.061 0.000 1.550 217 I CA 0.203 61.538 61.300 0.059 0.000 1.100 217 I CB 0.126 38.155 38.000 0.048 0.000 1.216 217 I HN 0.192 nan 8.210 nan 0.000 0.481 218 G N 2.279 111.119 108.800 0.068 0.000 2.162 218 G HA2 -0.263 3.700 3.960 0.004 0.000 0.260 218 G HA3 -0.263 3.700 3.960 0.004 0.000 0.260 218 G C -0.078 174.865 174.900 0.071 0.000 0.976 218 G CA 0.394 45.533 45.100 0.066 0.000 0.655 218 G HN 0.492 nan 8.290 nan 0.000 0.533 219 I N 1.118 121.735 120.570 0.079 0.000 2.464 219 I HA 0.289 4.461 4.170 0.004 0.000 0.277 219 I C 1.760 177.942 176.117 0.108 0.000 1.040 219 I CA -0.908 60.440 61.300 0.080 0.000 1.153 219 I CB 1.497 39.535 38.000 0.063 0.000 1.274 219 I HN -0.090 nan 8.210 nan 0.000 0.469 220 V N 3.713 123.698 119.914 0.118 0.000 2.231 220 V HA -0.212 3.911 4.120 0.004 0.000 0.248 220 V C 0.947 177.179 176.094 0.230 0.000 1.054 220 V CA 1.805 64.206 62.300 0.169 0.000 1.015 220 V CB -0.301 31.609 31.823 0.145 0.000 0.638 220 V HN 0.788 nan 8.190 nan 0.000 0.444 221 E N -0.509 119.770 120.200 0.133 0.000 2.278 221 E HA 0.317 4.669 4.350 0.004 0.000 0.272 221 E C -1.626 174.963 176.600 -0.018 0.000 0.890 221 E CA -0.590 55.822 56.400 0.020 0.000 0.770 221 E CB 1.827 31.512 29.700 -0.025 0.000 1.212 221 E HN 0.337 nan 8.360 nan 0.000 0.415 222 D N 4.777 125.143 120.400 -0.056 0.000 2.198 222 D HA 0.254 4.897 4.640 0.004 0.000 0.245 222 D C -1.554 174.699 176.300 -0.078 0.000 1.079 222 D CA -2.167 51.797 54.000 -0.059 0.000 0.854 222 D CB 1.674 42.435 40.800 -0.064 0.000 1.148 222 D HN 0.181 nan 8.370 nan 0.000 0.456 223 P HA -0.048 nan 4.420 nan 0.000 0.215 223 P C -0.405 176.863 177.300 -0.053 0.000 1.157 223 P CA 0.555 63.625 63.100 -0.050 0.000 0.859 223 P CB 0.330 32.012 31.700 -0.030 0.000 0.786 224 V N -0.929 118.933 119.914 -0.087 0.000 2.610 224 V HA 0.280 4.402 4.120 0.004 0.000 0.298 224 V C -0.770 175.218 176.094 -0.177 0.000 1.067 224 V CA -0.447 61.782 62.300 -0.118 0.000 0.894 224 V CB 1.758 33.540 31.823 -0.068 0.000 1.015 224 V HN -0.147 nan 8.190 nan 0.000 0.432 225 T N 3.074 117.484 114.554 -0.240 0.000 2.912 225 T HA 0.358 4.711 4.350 0.004 0.000 0.326 225 T C 1.274 175.772 174.700 -0.337 0.000 1.080 225 T CA 0.192 62.146 62.100 -0.244 0.000 1.000 225 T CB 1.509 70.227 68.868 -0.249 0.000 1.008 225 T HN 0.892 nan 8.240 nan 0.000 0.473 226 G N 2.312 110.939 108.800 -0.288 0.000 2.450 226 G HA2 -0.215 3.748 3.960 0.004 0.000 0.220 226 G HA3 -0.215 3.748 3.960 0.004 0.000 0.220 226 G C 1.238 176.001 174.900 -0.228 0.000 1.130 226 G CA 0.561 45.500 45.100 -0.269 0.000 0.760 226 G HN 0.674 nan 8.290 nan 0.000 0.557 227 N N 0.241 118.817 118.700 -0.207 0.000 2.512 227 N HA 0.152 4.895 4.740 0.004 0.000 0.183 227 N C 2.179 177.524 175.510 -0.275 0.000 1.073 227 N CA 0.365 53.303 53.050 -0.185 0.000 0.911 227 N CB 0.058 38.455 38.487 -0.150 0.000 0.964 227 N HN 0.406 nan 8.380 nan 0.000 0.447 228 A N 0.774 123.323 122.820 -0.452 0.000 1.944 228 A HA 0.109 4.431 4.320 0.004 0.000 0.207 228 A C 1.863 178.956 177.584 -0.819 0.000 1.265 228 A CA 0.309 51.875 52.037 -0.786 0.000 0.712 228 A CB -0.025 18.172 19.000 -1.339 0.000 0.915 228 A HN 0.137 nan 8.150 nan 0.000 0.470 229 N N 0.580 118.893 118.700 -0.646 0.000 2.244 229 N HA -0.110 4.633 4.740 0.004 0.000 0.183 229 N C 1.843 177.203 175.510 -0.249 0.000 1.016 229 N CA 1.229 54.041 53.050 -0.397 0.000 0.866 229 N CB -0.259 38.045 38.487 -0.304 0.000 0.980 229 N HN 0.463 nan 8.380 nan 0.000 0.430 230 G N 2.613 111.275 108.800 -0.229 0.000 2.511 230 G HA2 -0.148 3.815 3.960 0.004 0.000 0.216 230 G HA3 -0.148 3.815 3.960 0.004 0.000 0.216 230 G C -1.600 173.240 174.900 -0.099 0.000 1.218 230 G CA 0.383 45.398 45.100 -0.141 0.000 0.788 230 G HN 0.312 nan 8.290 nan 0.000 0.560 234 A N 0.146 123.078 122.820 0.187 0.000 1.902 234 A HA 0.045 4.367 4.320 0.004 0.000 0.217 234 A C 2.044 179.913 177.584 0.476 0.000 1.181 234 A CA 1.971 54.178 52.037 0.284 0.000 0.623 234 A CB -0.838 18.302 19.000 0.233 0.000 0.818 234 A HN 0.668 nan 8.150 nan 0.000 0.443 235 W N 0.593 122.117 121.300 0.374 0.000 2.342 235 W HA -0.160 4.502 4.660 0.004 0.000 0.297 235 W C 1.752 178.408 176.519 0.229 0.000 1.213 235 W CA 1.894 59.435 57.345 0.326 0.000 1.251 235 W CB -0.182 29.512 29.460 0.390 0.000 1.136 235 W HN 0.276 nan 8.180 nan 0.000 0.526 236 L N -0.642 120.852 121.223 0.452 0.000 2.093 236 L HA -0.242 4.100 4.340 0.004 0.000 0.208 236 L C 2.217 179.143 176.870 0.093 0.000 1.085 236 L CA 1.125 56.140 54.840 0.291 0.000 0.755 236 L CB -1.195 41.044 42.059 0.299 0.000 0.904 236 L HN -0.141 nan 8.230 nan 0.000 0.435 237 V N -0.860 119.100 119.914 0.077 0.000 2.307 237 V HA -0.310 3.813 4.120 0.004 0.000 0.245 237 V C 2.452 178.498 176.094 -0.079 0.000 1.045 237 V CA 2.006 64.310 62.300 0.007 0.000 1.024 237 V CB -0.757 31.064 31.823 -0.002 0.000 0.651 237 V HN 0.478 nan 8.190 nan 0.000 0.449 238 H N 0.040 118.944 119.070 -0.278 0.000 2.390 238 H HA -0.171 4.388 4.556 0.004 0.000 0.298 238 H C 1.865 176.735 175.328 -0.763 0.000 1.106 238 H CA 1.982 57.675 56.048 -0.592 0.000 1.297 238 H CB -0.061 29.052 29.762 -1.082 0.000 1.375 238 H HN 0.529 nan 8.280 nan 0.000 0.509 239 H N -0.738 117.994 119.070 -0.563 0.000 2.505 239 H HA 0.125 4.684 4.556 0.004 0.000 0.286 239 H C 0.419 175.561 175.328 -0.311 0.000 1.072 239 H CA 0.347 56.055 56.048 -0.568 0.000 1.141 239 H CB -0.213 29.047 29.762 -0.837 0.000 1.550 239 H HN 0.334 nan 8.280 nan 0.000 0.547 240 N N 1.039 119.669 118.700 -0.117 0.000 2.705 240 N HA -0.178 4.564 4.740 0.004 0.000 0.255 240 N C 0.644 176.160 175.510 0.009 0.000 1.008 240 N CA 0.512 53.548 53.050 -0.022 0.000 0.742 240 N CB -1.261 37.199 38.487 -0.044 0.000 0.906 240 N HN 0.094 nan 8.380 nan 0.000 0.541 241 V N -0.899 119.041 119.914 0.044 0.000 2.725 241 V HA 0.136 4.258 4.120 0.004 0.000 0.247 241 V C 1.327 177.486 176.094 0.109 0.000 1.058 241 V CA 0.981 63.332 62.300 0.085 0.000 1.080 241 V CB -0.052 31.871 31.823 0.167 0.000 0.713 241 V HN 0.340 nan 8.190 nan 0.000 0.465 242 L N 1.260 122.562 121.223 0.132 0.000 2.342 242 L HA 0.499 4.841 4.340 0.004 0.000 0.271 242 L C -2.414 174.528 176.870 0.121 0.000 1.008 242 L CA -1.872 53.048 54.840 0.133 0.000 0.818 242 L CB 2.160 44.314 42.059 0.159 0.000 1.296 242 L HN 0.041 nan 8.230 nan 0.000 0.427 243 P HA 0.262 nan 4.420 nan 0.000 0.272 243 P C -1.579 175.758 177.300 0.062 0.000 1.223 243 P CA 0.039 63.128 63.100 -0.018 0.000 0.784 243 P CB 0.696 32.388 31.700 -0.013 0.000 0.923 244 H N -2.650 116.431 119.070 0.018 0.000 3.037 244 H HA 0.527 5.085 4.556 0.004 0.000 0.336 244 H C -1.720 173.615 175.328 0.012 0.000 1.323 244 H CA -0.951 55.107 56.048 0.017 0.000 1.159 244 H CB 0.438 30.212 29.762 0.019 0.000 1.882 244 H HN 0.146 nan 8.280 nan 0.000 0.535 245 D N 1.146 121.638 120.400 0.153 0.000 2.427 245 D HA 0.467 5.109 4.640 0.004 0.000 0.226 245 D C 0.960 177.344 176.300 0.139 0.000 1.076 245 D CA 1.519 55.572 54.000 0.089 0.000 0.849 245 D CB 0.443 41.275 40.800 0.054 0.000 1.052 245 D HN 1.120 nan 8.370 nan 0.000 0.515 246 G N 4.196 113.087 108.800 0.150 0.000 2.527 246 G HA2 -0.251 3.712 3.960 0.004 0.000 0.227 246 G HA3 -0.251 3.712 3.960 0.004 0.000 0.227 246 G C 0.184 175.178 174.900 0.156 0.000 1.291 246 G CA -0.552 44.621 45.100 0.122 0.000 0.904 246 G HN 0.508 nan 8.290 nan 0.000 0.577 247 N N 0.673 119.411 118.700 0.063 0.000 2.455 247 N HA 0.412 5.154 4.740 0.004 0.000 0.258 247 N C -0.391 175.091 175.510 -0.047 0.000 1.158 247 N CA 0.611 53.664 53.050 0.006 0.000 0.893 247 N CB 0.765 39.257 38.487 0.008 0.000 1.173 247 N HN 0.625 nan 8.380 nan 0.000 0.503 248 V N 0.972 120.850 119.914 -0.060 0.000 2.808 248 V HA 0.406 4.528 4.120 0.004 0.000 0.308 248 V C -0.771 175.258 176.094 -0.108 0.000 1.099 248 V CA -1.012 61.243 62.300 -0.074 0.000 0.920 248 V CB 2.700 34.511 31.823 -0.019 0.000 1.014 248 V HN -0.030 nan 8.190 nan 0.000 0.425 249 L N 4.655 125.806 121.223 -0.120 0.000 2.356 249 L HA 0.732 5.074 4.340 0.004 0.000 0.277 249 L C -0.358 176.505 176.870 -0.012 0.000 0.996 249 L CA -0.098 54.704 54.840 -0.064 0.000 0.822 249 L CB 1.604 43.599 42.059 -0.106 0.000 1.256 249 L HN 0.649 nan 8.230 nan 0.000 0.413 250 R N 4.159 124.671 120.500 0.020 0.000 2.437 250 R HA 0.795 5.138 4.340 0.004 0.000 0.310 250 R C -1.523 174.795 176.300 0.031 0.000 0.955 250 R CA -0.830 55.280 56.100 0.016 0.000 0.851 250 R CB 2.168 32.477 30.300 0.015 0.000 1.161 250 R HN 0.483 nan 8.270 nan 0.000 0.446 251 V N 2.958 122.883 119.914 0.018 0.000 2.588 251 V HA 0.324 4.446 4.120 0.004 0.000 0.304 251 V C -0.439 175.650 176.094 -0.009 0.000 1.042 251 V CA -1.134 61.182 62.300 0.027 0.000 0.877 251 V CB 2.153 33.997 31.823 0.035 0.000 0.996 251 V HN 0.655 nan 8.190 nan 0.000 0.425 252 K N 3.034 123.431 120.400 -0.005 0.000 2.263 252 K HA 0.523 4.845 4.320 0.004 0.000 0.282 252 K C 0.462 176.979 176.600 -0.140 0.000 1.089 252 K CA -0.135 56.093 56.287 -0.098 0.000 0.907 252 K CB 1.315 33.763 32.500 -0.087 0.000 1.148 252 K HN 0.917 nan 8.250 nan 0.000 0.470 253 G N 3.432 112.123 108.800 -0.181 0.000 2.333 253 G HA2 0.146 4.108 3.960 0.004 0.000 0.290 253 G HA3 0.146 4.108 3.960 0.004 0.000 0.290 253 G C -0.553 174.212 174.900 -0.226 0.000 1.150 253 G CA -0.423 44.608 45.100 -0.115 0.000 0.895 253 G HN 0.604 nan 8.290 nan 0.000 0.444 254 H N 1.174 120.255 119.070 0.019 0.000 2.472 254 H HA 0.518 5.076 4.556 0.004 0.000 0.338 254 H C -0.500 174.842 175.328 0.023 0.000 1.133 254 H CA -0.281 55.775 56.048 0.013 0.000 1.216 254 H CB 2.399 32.173 29.762 0.020 0.000 1.497 254 H HN 0.534 nan 8.280 nan 0.000 0.500 255 Q N -0.080 119.789 119.800 0.116 0.000 2.472 255 Q HA 0.395 4.738 4.340 0.004 0.000 0.281 255 Q C -0.151 175.876 176.000 0.045 0.000 0.997 255 Q CA 0.000 55.847 55.803 0.072 0.000 0.828 255 Q CB 2.100 30.870 28.738 0.054 0.000 1.443 255 Q HN 0.975 nan 8.270 nan 0.000 0.390 256 G N 2.010 110.822 108.800 0.020 0.000 2.176 256 G HA2 -0.276 3.687 3.960 0.004 0.000 0.232 256 G HA3 -0.276 3.687 3.960 0.004 0.000 0.232 256 G C 0.578 175.494 174.900 0.027 0.000 0.986 256 G CA 0.507 45.615 45.100 0.013 0.000 0.643 256 G HN 0.628 nan 8.290 nan 0.000 0.522 257 R N 0.618 121.137 120.500 0.031 0.000 2.073 257 R HA 0.147 4.490 4.340 0.004 0.000 0.234 257 R C 2.939 179.257 176.300 0.029 0.000 1.134 257 R CA 2.285 58.404 56.100 0.033 0.000 0.952 257 R CB -0.393 29.922 30.300 0.025 0.000 0.850 257 R HN 0.722 nan 8.270 nan 0.000 0.433 258 A N 0.380 123.215 122.820 0.026 0.000 2.067 258 A HA -0.041 4.282 4.320 0.004 0.000 0.219 258 A C 1.940 179.547 177.584 0.039 0.000 1.158 258 A CA 0.818 52.875 52.037 0.035 0.000 0.661 258 A CB -0.213 18.815 19.000 0.047 0.000 0.801 258 A HN 0.342 nan 8.150 nan 0.000 0.452 259 L N -1.191 120.052 121.223 0.033 0.000 2.554 259 L HA 0.158 4.500 4.340 0.004 0.000 0.226 259 L C 1.620 178.517 176.870 0.045 0.000 1.137 259 L CA 0.527 55.390 54.840 0.039 0.000 0.863 259 L CB -0.154 41.923 42.059 0.029 0.000 0.985 259 L HN 0.547 nan 8.230 nan 0.000 0.451 260 G N 1.164 109.991 108.800 0.045 0.000 2.198 260 G HA2 -0.308 3.654 3.960 0.004 0.000 0.260 260 G HA3 -0.308 3.654 3.960 0.004 0.000 0.260 260 G C 0.473 175.414 174.900 0.069 0.000 1.025 260 G CA -0.010 45.122 45.100 0.053 0.000 0.769 260 G HN 0.459 nan 8.290 nan 0.000 0.507 261 R N 0.211 120.749 120.500 0.063 0.000 2.711 261 R HA 0.186 4.529 4.340 0.004 0.000 0.350 261 R C -0.733 175.605 176.300 0.063 0.000 1.146 261 R CA -0.608 55.535 56.100 0.070 0.000 1.190 261 R CB 0.391 30.727 30.300 0.060 0.000 1.312 261 R HN 0.376 nan 8.270 nan 0.000 0.635 262 D N 0.748 121.189 120.400 0.069 0.000 2.525 262 D HA 0.199 4.841 4.640 0.004 0.000 0.235 262 D C 0.785 177.134 176.300 0.082 0.000 1.137 262 D CA 1.178 55.223 54.000 0.076 0.000 0.868 262 D CB 0.901 41.751 40.800 0.083 0.000 1.180 262 D HN 0.375 nan 8.370 nan 0.000 0.465 266 E N 5.193 125.344 120.200 -0.080 0.000 2.194 266 E HA 0.384 4.737 4.350 0.004 0.000 0.284 266 E C -0.892 175.675 176.600 -0.055 0.000 1.035 266 E CA -0.340 56.024 56.400 -0.060 0.000 0.836 266 E CB 2.351 32.036 29.700 -0.026 0.000 1.070 266 E HN 0.252 nan 8.360 nan 0.000 0.401 267 V N 3.566 123.445 119.914 -0.058 0.000 2.398 267 V HA 0.274 4.396 4.120 0.004 0.000 0.286 267 V C 0.209 176.287 176.094 -0.028 0.000 1.026 267 V CA -0.593 61.678 62.300 -0.049 0.000 0.868 267 V CB 1.700 33.488 31.823 -0.059 0.000 0.982 267 V HN 0.555 nan 8.190 nan 0.000 0.443 268 T N 4.502 119.040 114.554 -0.026 0.000 2.779 268 T HA 0.611 4.964 4.350 0.004 0.000 0.280 268 T C -0.435 174.251 174.700 -0.024 0.000 0.987 268 T CA -0.399 61.688 62.100 -0.021 0.000 0.966 268 T CB 1.546 70.402 68.868 -0.020 0.000 0.933 268 T HN 0.378 nan 8.240 nan 0.000 0.442 269 V N 3.980 123.878 119.914 -0.027 0.000 2.409 269 V HA 0.448 4.570 4.120 0.004 0.000 0.290 269 V C 0.638 176.704 176.094 -0.047 0.000 1.017 269 V CA -1.088 61.195 62.300 -0.028 0.000 0.841 269 V CB 1.486 33.300 31.823 -0.017 0.000 1.003 269 V HN 1.075 nan 8.190 nan 0.000 0.426 270 T N 3.381 117.913 114.554 -0.036 0.000 2.904 270 T HA 0.773 5.126 4.350 0.004 0.000 0.290 270 T C -0.380 174.295 174.700 -0.042 0.000 1.018 270 T CA -0.377 61.699 62.100 -0.040 0.000 1.075 270 T CB 1.244 70.098 68.868 -0.024 0.000 0.986 270 T HN 0.385 nan 8.240 nan 0.000 0.523 271 I N 1.508 122.048 120.570 -0.050 0.000 2.509 271 I HA 0.568 4.741 4.170 0.004 0.000 0.293 271 I C 0.105 176.212 176.117 -0.017 0.000 1.020 271 I CA -1.008 60.264 61.300 -0.046 0.000 1.088 271 I CB 2.187 40.126 38.000 -0.102 0.000 1.267 271 I HN 0.611 nan 8.210 nan 0.000 0.430 272 R N 5.173 125.671 120.500 -0.003 0.000 2.533 272 R HA 0.228 4.571 4.340 0.004 0.000 0.288 272 R C -1.220 175.087 176.300 0.011 0.000 1.039 272 R CA -0.383 55.720 56.100 0.005 0.000 0.909 272 R CB 1.276 31.578 30.300 0.005 0.000 1.195 272 R HN 0.744 nan 8.270 nan 0.000 0.438 273 D N 3.623 124.030 120.400 0.011 0.000 2.708 273 D HA -0.215 4.427 4.640 0.004 0.000 0.236 273 D C -0.531 175.775 176.300 0.010 0.000 1.146 273 D CA 1.154 55.160 54.000 0.011 0.000 0.662 273 D CB -0.645 40.162 40.800 0.011 0.000 1.059 273 D HN 0.832 nan 8.370 nan 0.000 0.428 274 N N -0.797 117.910 118.700 0.013 0.000 2.708 274 N HA -0.215 4.528 4.740 0.004 0.000 0.251 274 N C -0.339 175.171 175.510 0.000 0.000 1.123 274 N CA 1.240 54.297 53.050 0.012 0.000 0.739 274 N CB -0.328 38.161 38.487 0.003 0.000 1.113 274 N HN 0.550 nan 8.380 nan 0.000 0.561 275 Q N -0.604 119.207 119.800 0.018 0.000 2.413 275 Q HA 0.505 4.848 4.340 0.004 0.000 0.276 275 Q C -2.459 173.571 176.000 0.049 0.000 1.099 275 Q CA -1.535 54.301 55.803 0.055 0.000 0.814 275 Q CB 2.209 31.001 28.738 0.089 0.000 1.379 275 Q HN 0.018 nan 8.270 nan 0.000 0.436 276 P HA 0.075 nan 4.420 nan 0.000 0.276 276 P C -0.038 177.287 177.300 0.041 0.000 1.235 276 P CA 0.304 63.441 63.100 0.063 0.000 0.772 276 P CB 1.452 33.229 31.700 0.128 0.000 0.871 277 E N 3.240 123.446 120.200 0.011 0.000 2.134 277 E HA 0.047 4.400 4.350 0.004 0.000 0.194 277 E C 0.186 176.778 176.600 -0.012 0.000 0.937 277 E CA 0.225 56.625 56.400 -0.000 0.000 0.874 277 E CB 0.366 30.064 29.700 -0.004 0.000 0.853 277 E HN 0.343 nan 8.360 nan 0.000 0.471 278 K N 0.797 121.188 120.400 -0.015 0.000 2.427 278 K HA 0.398 4.721 4.320 0.004 0.000 0.252 278 K C -1.672 174.915 176.600 -0.022 0.000 0.931 278 K CA -0.643 55.632 56.287 -0.021 0.000 0.793 278 K CB 2.264 34.753 32.500 -0.019 0.000 1.211 278 K HN -0.066 nan 8.250 nan 0.000 0.426 279 V N 3.026 122.924 119.914 -0.027 0.000 2.417 279 V HA 0.422 4.544 4.120 0.004 0.000 0.291 279 V C -0.512 175.563 176.094 -0.031 0.000 1.024 279 V CA -0.632 61.651 62.300 -0.029 0.000 0.861 279 V CB 1.694 33.496 31.823 -0.035 0.000 0.985 279 V HN 0.898 nan 8.190 nan 0.000 0.436 280 T N 5.958 120.494 114.554 -0.030 0.000 2.856 280 T HA 0.747 5.099 4.350 0.004 0.000 0.283 280 T C -0.366 174.317 174.700 -0.029 0.000 1.008 280 T CA -0.274 61.808 62.100 -0.030 0.000 0.997 280 T CB 1.550 70.400 68.868 -0.029 0.000 0.992 280 T HN 0.689 nan 8.240 nan 0.000 0.454 281 I N -0.965 119.593 120.570 -0.019 0.000 2.740 281 I HA 0.918 5.091 4.170 0.004 0.000 0.303 281 I C -0.535 175.608 176.117 0.044 0.000 1.044 281 I CA -0.602 60.696 61.300 -0.005 0.000 1.064 281 I CB 2.370 40.358 38.000 -0.020 0.000 1.249 281 I HN 0.410 nan 8.210 nan 0.000 0.433 282 S N 1.746 117.491 115.700 0.075 0.000 2.564 282 S HA 0.957 5.430 4.470 0.004 0.000 0.274 282 S C -0.429 174.301 174.600 0.216 0.000 1.124 282 S CA -0.458 57.808 58.200 0.111 0.000 0.869 282 S CB 2.018 65.248 63.200 0.049 0.000 1.105 282 S HN 1.214 nan 8.310 nan 0.000 0.472 283 G N 0.238 109.161 108.800 0.205 0.000 2.608 283 G HA2 0.616 4.579 3.960 0.004 0.000 0.291 283 G HA3 0.616 4.579 3.960 0.004 0.000 0.291 283 G C -1.043 173.881 174.900 0.041 0.000 1.425 283 G CA -0.311 44.922 45.100 0.222 0.000 0.787 283 G HN 0.671 nan 8.290 nan 0.000 0.484 284 T N -1.629 112.929 114.554 0.006 0.000 2.804 284 T HA 0.903 5.256 4.350 0.004 0.000 0.272 284 T C -0.180 174.356 174.700 -0.274 0.000 0.986 284 T CA 0.518 62.582 62.100 -0.059 0.000 0.999 284 T CB 1.461 70.342 68.868 0.022 0.000 1.307 284 T HN 1.972 nan 8.240 nan 0.000 0.586 285 A N -0.101 122.401 122.820 -0.530 0.000 2.581 285 A HA 0.774 5.097 4.320 0.004 0.000 0.290 285 A C -1.524 175.593 177.584 -0.779 0.000 1.119 285 A CA -0.523 51.082 52.037 -0.719 0.000 0.670 285 A CB 1.349 19.802 19.000 -0.911 0.000 1.280 285 A HN 1.118 nan 8.150 nan 0.000 0.425 286 V N 0.855 120.477 119.914 -0.486 0.000 2.733 286 V HA 0.591 4.714 4.120 0.004 0.000 0.306 286 V C -1.342 174.676 176.094 -0.127 0.000 1.084 286 V CA -0.581 61.576 62.300 -0.237 0.000 0.905 286 V CB 1.520 33.272 31.823 -0.118 0.000 1.010 286 V HN 0.762 nan 8.190 nan 0.000 0.424 287 I N 7.259 127.855 120.570 0.044 0.000 2.352 287 I HA 0.229 4.402 4.170 0.004 0.000 0.290 287 I C 1.040 177.165 176.117 0.014 0.000 1.036 287 I CA -0.045 61.312 61.300 0.096 0.000 1.336 287 I CB 1.419 39.593 38.000 0.290 0.000 1.407 287 I HN 0.618 nan 8.210 nan 0.000 0.497 288 L N 6.951 128.111 121.223 -0.105 0.000 2.162 288 L HA 0.170 4.513 4.340 0.004 0.000 0.205 288 L C -0.002 176.888 176.870 0.032 0.000 1.086 288 L CA 0.698 55.450 54.840 -0.146 0.000 0.778 288 L CB -0.180 41.678 42.059 -0.336 0.000 0.928 288 L HN 0.612 nan 8.230 nan 0.000 0.446 289 F N -1.850 118.088 119.950 -0.020 0.000 2.799 289 F HA 0.518 5.047 4.527 0.004 0.000 0.316 289 F C -0.837 174.886 175.800 -0.128 0.000 1.155 289 F CA -1.636 56.306 58.000 -0.097 0.000 0.916 289 F CB 0.672 39.576 39.000 -0.160 0.000 1.294 289 F HN 0.042 nan 8.300 nan 0.000 0.447 290 H N 0.254 119.255 119.070 -0.115 0.000 3.016 290 H HA 1.012 5.570 4.556 0.004 0.000 0.362 290 H C -1.694 173.468 175.328 -0.278 0.000 1.233 290 H CA -0.927 54.829 56.048 -0.487 0.000 1.124 290 H CB 1.753 30.589 29.762 -1.542 0.000 1.850 290 H HN 1.417 nan 8.280 nan 0.000 0.549 291 A N 0.993 123.660 122.820 -0.255 0.000 2.604 291 A HA 0.404 4.727 4.320 0.004 0.000 0.295 291 A C -1.191 176.272 177.584 -0.201 0.000 1.067 291 A CA -1.060 50.840 52.037 -0.230 0.000 0.683 291 A CB 1.313 20.167 19.000 -0.243 0.000 1.281 291 A HN 0.785 nan 8.150 nan 0.000 0.407 292 E N 0.640 120.769 120.200 -0.117 0.000 2.360 292 E HA 0.143 4.496 4.350 0.004 0.000 0.269 292 E C -1.007 175.552 176.600 -0.068 0.000 1.022 292 E CA 0.136 56.507 56.400 -0.048 0.000 0.887 292 E CB 0.575 30.279 29.700 0.008 0.000 0.990 292 E HN 0.544 nan 8.360 nan 0.000 0.426 293 W N 0.817 122.098 121.300 -0.033 0.000 2.223 293 W HA 0.080 4.743 4.660 0.005 0.000 0.334 293 W C 1.153 177.662 176.519 -0.016 0.000 1.334 293 W CA 0.070 57.405 57.345 -0.016 0.000 1.246 293 W CB 0.380 29.835 29.460 -0.010 0.000 1.184 293 W HN 0.635 nan 8.180 nan 0.000 0.563 294 A N 4.340 127.271 122.820 0.184 0.000 2.208 294 A HA 0.148 4.470 4.320 0.004 0.000 0.209 294 A C 0.553 178.209 177.584 0.119 0.000 1.161 294 A CA 0.355 52.455 52.037 0.105 0.000 0.782 294 A CB -0.797 18.231 19.000 0.047 0.000 0.816 294 A HN 0.574 nan 8.150 nan 0.000 0.477 295 I N -3.940 116.737 120.570 0.178 0.000 2.863 295 I HA 0.532 4.705 4.170 0.004 0.000 0.311 295 I C -0.045 176.116 176.117 0.074 0.000 1.026 295 I CA -1.013 60.354 61.300 0.112 0.000 1.077 295 I CB 1.254 39.323 38.000 0.115 0.000 1.262 295 I HN 0.045 nan 8.210 nan 0.000 0.461 296 E N 3.246 123.462 120.200 0.025 0.000 2.259 296 E HA 0.475 4.828 4.350 0.004 0.000 0.281 296 E C -1.341 175.227 176.600 -0.053 0.000 1.037 296 E CA -0.392 56.004 56.400 -0.007 0.000 0.854 296 E CB 0.859 30.555 29.700 -0.008 0.000 1.051 296 E HN 0.564 nan 8.360 nan 0.000 0.409 297 L N 0.000 121.171 121.223 -0.087 0.000 2.949 297 L HA 0.000 4.343 4.340 0.004 0.000 0.249 297 L CA 0.000 54.757 54.840 -0.138 0.000 0.813 297 L CB 0.000 41.907 42.059 -0.253 0.000 0.961 297 L HN 0.000 nan 8.230 nan 0.000 0.502