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 3mpr_1_D DATA FIRST_RESID 3 DATA SEQUENCE QPTSLTVASY NLRNANGSDS ARGDGWGQRY PVIAQXVQYH DFDIFGTQEC DATA SEQUENCE FLHQLKDXKE ALPGYDYIGV GRDDGKDKGE HSAIFYRTDK FDIVEKGDFW DATA SEQUENCE LSETPDVPSK GWDAVLPRIC SWGHFKCKDT GFEFLFFNLH XDHIGKKARV DATA SEQUENCE ESAFLVQEKX KELGRGKNLP AILTGDFNVD QTHQSYDAFV SKGVLCDSYE DATA SEQUENCE KCDYRYALNG TFNNFDPNSF TESRIDHIFV SPSFHVKRYG VLTDTYRSVR DATA SEQUENCE ENXXXXXXXX XXXXXXXKAY EARTPSDHFP VKVELVFDLE 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.043 176.000 0.072 0.000 1.003 3 Q CA 0.000 55.841 55.803 0.063 0.000 1.022 3 Q CB 0.000 28.772 28.738 0.056 0.000 1.108 4 P HA 0.161 nan 4.420 nan 0.000 0.272 4 P C -0.753 176.566 177.300 0.030 0.000 1.230 4 P CA 0.537 63.663 63.100 0.044 0.000 0.788 4 P CB 0.820 32.535 31.700 0.026 0.000 0.949 5 T N 0.803 115.351 114.554 -0.010 0.000 2.807 5 T HA 0.368 4.719 4.350 0.001 0.000 0.279 5 T C -0.203 174.499 174.700 0.003 0.000 0.993 5 T CA -0.338 61.746 62.100 -0.026 0.000 0.970 5 T CB 0.759 69.529 68.868 -0.164 0.000 0.950 5 T HN 0.231 nan 8.240 nan 0.000 0.441 6 S N 3.238 118.960 115.700 0.037 0.000 2.451 6 S HA 0.704 5.174 4.470 0.001 0.000 0.301 6 S C -0.597 174.052 174.600 0.082 0.000 1.116 6 S CA -0.790 57.438 58.200 0.048 0.000 1.093 6 S CB 0.417 63.633 63.200 0.028 0.000 1.017 6 S HN 0.470 nan 8.310 nan 0.000 0.482 7 L N 2.052 123.327 121.223 0.087 0.000 2.431 7 L HA 0.554 4.895 4.340 0.001 0.000 0.266 7 L C -0.383 176.539 176.870 0.087 0.000 0.978 7 L CA -0.774 54.140 54.840 0.124 0.000 0.822 7 L CB 2.251 44.377 42.059 0.111 0.000 1.310 7 L HN 0.418 nan 8.230 nan 0.000 0.409 8 T N 2.619 117.252 114.554 0.133 0.000 2.743 8 T HA 0.514 4.864 4.350 0.001 0.000 0.292 8 T C -0.131 174.642 174.700 0.121 0.000 0.972 8 T CA -0.443 61.725 62.100 0.113 0.000 0.967 8 T CB 1.389 70.352 68.868 0.157 0.000 0.926 8 T HN 0.443 nan 8.240 nan 0.000 0.459 9 V N 0.944 120.882 119.914 0.040 0.000 2.919 9 V HA 1.075 5.195 4.120 0.001 0.000 0.316 9 V C -0.413 175.607 176.094 -0.124 0.000 1.077 9 V CA -1.105 61.234 62.300 0.064 0.000 0.977 9 V CB 1.512 33.437 31.823 0.169 0.000 1.039 9 V HN 1.023 nan 8.190 nan 0.000 0.441 10 A N 1.706 124.450 122.820 -0.126 0.000 2.593 10 A HA 0.913 5.234 4.320 0.001 0.000 0.290 10 A C -0.627 176.950 177.584 -0.012 0.000 1.126 10 A CA -0.222 51.595 52.037 -0.366 0.000 0.695 10 A CB 1.756 19.954 19.000 -1.336 0.000 1.290 10 A HN 1.638 nan 8.150 nan 0.000 0.414 11 S N -0.275 115.400 115.700 -0.042 0.000 2.557 11 S HA 0.680 5.151 4.470 0.001 0.000 0.291 11 S C -2.188 172.501 174.600 0.148 0.000 1.116 11 S CA -0.273 57.994 58.200 0.113 0.000 0.992 11 S CB 1.019 64.269 63.200 0.084 0.000 1.028 11 S HN 1.057 nan 8.310 nan 0.000 0.484 12 Y N 4.975 125.315 120.300 0.067 0.000 2.307 12 Y HA 0.393 4.944 4.550 0.001 0.000 0.323 12 Y C -0.725 175.162 175.900 -0.023 0.000 1.100 12 Y CA -1.549 56.581 58.100 0.050 0.000 1.140 12 Y CB 1.120 39.661 38.460 0.135 0.000 1.159 12 Y HN 0.732 nan 8.280 nan 0.000 0.436 13 N N 6.228 124.929 118.700 0.003 0.000 2.401 13 N HA 0.157 4.897 4.740 0.001 0.000 0.255 13 N C 0.382 175.708 175.510 -0.307 0.000 1.110 13 N CA 0.191 53.052 53.050 -0.315 0.000 0.949 13 N CB 0.709 38.718 38.487 -0.796 0.000 1.110 13 N HN 0.861 nan 8.380 nan 0.000 0.490 14 L N 2.330 123.373 121.223 -0.300 0.000 2.558 14 L HA 0.191 4.532 4.340 0.001 0.000 0.225 14 L C 0.451 177.293 176.870 -0.046 0.000 1.128 14 L CA -0.271 54.419 54.840 -0.251 0.000 0.868 14 L CB -0.273 41.710 42.059 -0.126 0.000 1.006 14 L HN 0.587 nan 8.230 nan 0.000 0.454 15 R N 2.733 123.177 120.500 -0.092 0.000 1.234 15 R HA -0.177 4.164 4.340 0.001 0.000 0.419 15 R C -0.223 176.050 176.300 -0.046 0.000 1.334 15 R CA 0.339 56.441 56.100 0.004 0.000 1.106 15 R CB -1.216 29.177 30.300 0.154 0.000 3.296 15 R HN 0.658 nan 8.270 nan 0.000 0.499 16 N N 3.562 122.205 118.700 -0.094 0.000 2.395 16 N HA 0.237 4.977 4.740 0.001 0.000 0.246 16 N C -0.250 175.277 175.510 0.028 0.000 1.246 16 N CA 0.309 53.254 53.050 -0.176 0.000 0.879 16 N CB 0.878 39.243 38.487 -0.203 0.000 1.098 16 N HN 0.754 nan 8.380 nan 0.000 0.444 17 A N 1.987 124.821 122.820 0.024 0.000 2.454 17 A HA 0.287 4.608 4.320 0.001 0.000 0.260 17 A C 0.035 177.775 177.584 0.260 0.000 1.106 17 A CA -0.475 51.656 52.037 0.157 0.000 0.780 17 A CB -0.689 18.375 19.000 0.107 0.000 1.044 17 A HN 1.003 nan 8.150 nan 0.000 0.498 18 N N 0.206 119.037 118.700 0.219 0.000 2.710 18 N HA 0.478 5.219 4.740 0.001 0.000 0.257 18 N C 0.669 176.259 175.510 0.132 0.000 1.327 18 N CA -0.225 52.928 53.050 0.172 0.000 0.861 18 N CB 0.720 39.314 38.487 0.179 0.000 1.532 18 N HN 0.281 nan 8.380 nan 0.000 0.499 19 G N -0.287 108.570 108.800 0.095 0.000 2.422 19 G HA2 -0.256 3.705 3.960 0.001 0.000 0.218 19 G HA3 -0.256 3.705 3.960 0.001 0.000 0.218 19 G C 1.229 176.168 174.900 0.065 0.000 1.146 19 G CA 1.176 46.318 45.100 0.071 0.000 0.769 19 G HN 0.598 nan 8.290 nan 0.000 0.547 20 S N 0.349 116.092 115.700 0.072 0.000 2.348 20 S HA -0.137 4.333 4.470 0.001 0.000 0.221 20 S C 2.095 176.726 174.600 0.052 0.000 1.033 20 S CA 1.803 60.040 58.200 0.063 0.000 1.010 20 S CB -0.398 62.848 63.200 0.077 0.000 0.891 20 S HN 0.335 nan 8.310 nan 0.000 0.442 21 D N 0.829 121.272 120.400 0.073 0.000 2.123 21 D HA -0.043 4.598 4.640 0.001 0.000 0.196 21 D C 2.276 178.562 176.300 -0.024 0.000 0.992 21 D CA 1.217 55.226 54.000 0.015 0.000 0.833 21 D CB -0.613 40.236 40.800 0.082 0.000 0.954 21 D HN 0.375 nan 8.370 nan 0.000 0.455 22 S N 0.324 116.047 115.700 0.038 0.000 2.370 22 S HA -0.154 4.317 4.470 0.001 0.000 0.226 22 S C 2.080 176.688 174.600 0.013 0.000 1.033 22 S CA 1.178 59.401 58.200 0.039 0.000 1.011 22 S CB -0.205 63.040 63.200 0.074 0.000 0.852 22 S HN 0.382 nan 8.310 nan 0.000 0.457 23 A N 1.424 124.253 122.820 0.015 0.000 2.015 23 A HA -0.044 4.277 4.320 0.001 0.000 0.219 23 A C 2.015 179.594 177.584 -0.009 0.000 1.163 23 A CA 1.032 53.074 52.037 0.008 0.000 0.646 23 A CB -0.306 18.704 19.000 0.016 0.000 0.806 23 A HN 0.434 nan 8.150 nan 0.000 0.448 24 R N -1.570 118.914 120.500 -0.026 0.000 2.310 24 R HA 0.236 4.576 4.340 0.001 0.000 0.202 24 R C 1.121 177.374 176.300 -0.079 0.000 0.933 24 R CA 0.523 56.595 56.100 -0.048 0.000 1.054 24 R CB 0.066 30.335 30.300 -0.053 0.000 0.985 24 R HN 0.649 nan 8.270 nan 0.000 0.489 25 G N 1.160 109.915 108.800 -0.074 0.000 2.141 25 G HA2 -0.180 3.781 3.960 0.001 0.000 0.231 25 G HA3 -0.180 3.781 3.960 0.001 0.000 0.231 25 G C -0.165 174.667 174.900 -0.112 0.000 0.984 25 G CA -0.010 45.050 45.100 -0.067 0.000 0.660 25 G HN 0.312 nan 8.290 nan 0.000 0.525 26 D N 0.942 121.211 120.400 -0.219 0.000 2.755 26 D HA 0.342 4.983 4.640 0.001 0.000 0.257 26 D C 1.367 177.572 176.300 -0.159 0.000 1.291 26 D CA 0.484 54.251 54.000 -0.388 0.000 0.836 26 D CB 0.234 40.307 40.800 -1.212 0.000 1.059 26 D HN 0.541 nan 8.370 nan 0.000 0.486 27 G N 0.139 108.931 108.800 -0.013 0.000 2.432 27 G HA2 -0.125 3.836 3.960 0.001 0.000 0.239 27 G HA3 -0.125 3.836 3.960 0.001 0.000 0.239 27 G C 1.015 176.031 174.900 0.193 0.000 1.291 27 G CA -0.540 44.621 45.100 0.102 0.000 0.863 27 G HN 0.294 nan 8.290 nan 0.000 0.560 28 W N 2.191 123.558 121.300 0.111 0.000 2.318 28 W HA -0.175 4.485 4.660 0.001 0.000 0.313 28 W C 1.912 178.569 176.519 0.230 0.000 1.221 28 W CA 1.532 58.977 57.345 0.168 0.000 1.266 28 W CB -0.394 29.177 29.460 0.184 0.000 1.150 28 W HN 0.627 nan 8.180 nan 0.000 0.496 29 G N 0.259 109.155 108.800 0.160 0.000 2.450 29 G HA2 -0.374 3.586 3.960 0.001 0.000 0.220 29 G HA3 -0.374 3.586 3.960 0.001 0.000 0.220 29 G C 1.460 176.223 174.900 -0.228 0.000 1.130 29 G CA 1.246 46.361 45.100 0.026 0.000 0.760 29 G HN 0.513 nan 8.290 nan 0.000 0.557 30 Q N -0.439 119.262 119.800 -0.166 0.000 2.250 30 Q HA 0.100 4.440 4.340 0.001 0.000 0.200 30 Q C 2.632 178.377 176.000 -0.424 0.000 0.941 30 Q CA 0.238 55.897 55.803 -0.239 0.000 0.872 30 Q CB 0.057 28.753 28.738 -0.070 0.000 0.965 30 Q HN 0.428 nan 8.270 nan 0.000 0.480 31 R N -0.414 119.885 120.500 -0.336 0.000 2.080 31 R HA -0.077 4.264 4.340 0.001 0.000 0.222 31 R C 2.324 178.337 176.300 -0.478 0.000 1.107 31 R CA 1.188 57.086 56.100 -0.336 0.000 0.980 31 R CB -0.357 29.942 30.300 -0.003 0.000 0.879 31 R HN 0.401 nan 8.270 nan 0.000 0.439 32 Y N 1.175 120.993 120.300 -0.804 0.000 2.274 32 Y HA 0.057 4.607 4.550 0.001 0.000 0.290 32 Y C -1.125 174.459 175.900 -0.526 0.000 1.145 32 Y CA 0.403 57.942 58.100 -0.934 0.000 1.203 32 Y CB -1.558 35.824 38.460 -1.797 0.000 0.984 32 Y HN -0.052 nan 8.280 nan 0.000 0.533 33 P HA -0.140 nan 4.420 nan 0.000 0.218 33 P C 1.853 178.923 177.300 -0.383 0.000 1.149 33 P CA 1.735 64.447 63.100 -0.646 0.000 0.817 33 P CB 0.054 31.350 31.700 -0.673 0.000 0.785 34 V N -0.548 119.122 119.914 -0.406 0.000 2.379 34 V HA -0.189 3.932 4.120 0.001 0.000 0.245 34 V C 2.312 178.321 176.094 -0.142 0.000 1.044 34 V CA 1.363 63.496 62.300 -0.278 0.000 1.036 34 V CB -1.011 30.591 31.823 -0.369 0.000 0.664 34 V HN 0.038 nan 8.190 nan 0.000 0.453 35 I N 0.851 121.348 120.570 -0.121 0.000 2.151 35 I HA -0.315 3.855 4.170 0.001 0.000 0.243 35 I C 2.701 178.777 176.117 -0.069 0.000 1.080 35 I CA 1.794 63.092 61.300 -0.005 0.000 1.339 35 I CB -0.620 37.357 38.000 -0.038 0.000 1.039 35 I HN 0.305 nan 8.210 nan 0.000 0.409 36 A N -0.178 122.572 122.820 -0.116 0.000 1.902 36 A HA -0.158 4.163 4.320 0.001 0.000 0.217 36 A C 1.635 179.129 177.584 -0.149 0.000 1.181 36 A CA 1.075 53.032 52.037 -0.133 0.000 0.623 36 A CB -0.492 18.464 19.000 -0.073 0.000 0.818 36 A HN 0.426 nan 8.150 nan 0.000 0.443 40 Q N -0.347 119.292 119.800 -0.267 0.000 2.049 40 Q HA -0.141 4.200 4.340 0.001 0.000 0.198 40 Q C 2.006 177.942 176.000 -0.106 0.000 0.971 40 Q CA 2.345 58.096 55.803 -0.087 0.000 0.833 40 Q CB -0.101 28.626 28.738 -0.019 0.000 0.896 40 Q HN 0.751 nan 8.270 nan 0.000 0.434 41 Y N 0.499 120.648 120.300 -0.252 0.000 2.242 41 Y HA -0.188 4.362 4.550 0.001 0.000 0.291 41 Y C 1.697 177.364 175.900 -0.389 0.000 1.137 41 Y CA 1.439 59.348 58.100 -0.319 0.000 1.181 41 Y CB 0.184 38.400 38.460 -0.407 0.000 0.989 41 Y HN 0.194 nan 8.280 nan 0.000 0.527 42 H N 0.148 119.092 119.070 -0.209 0.000 2.526 42 H HA 0.089 4.646 4.556 0.001 0.000 0.274 42 H C -0.264 175.009 175.328 -0.092 0.000 0.999 42 H CA 0.760 56.700 56.048 -0.181 0.000 1.157 42 H CB -0.170 29.512 29.762 -0.132 0.000 1.407 42 H HN 0.293 nan 8.280 nan 0.000 0.568 43 D N 0.715 121.079 120.400 -0.060 0.000 2.697 43 D HA -0.195 4.446 4.640 0.001 0.000 0.238 43 D C -0.636 175.862 176.300 0.330 0.000 1.152 43 D CA 0.551 54.604 54.000 0.088 0.000 0.666 43 D CB -1.683 39.143 40.800 0.044 0.000 1.037 43 D HN 0.174 nan 8.370 nan 0.000 0.423 44 F N 0.887 120.915 119.950 0.130 0.000 2.506 44 F HA 0.097 4.625 4.527 0.001 0.000 0.371 44 F C 1.844 177.881 175.800 0.395 0.000 1.078 44 F CA -0.854 57.258 58.000 0.186 0.000 1.195 44 F CB 0.539 39.530 39.000 -0.014 0.000 1.099 44 F HN -0.109 nan 8.300 nan 0.000 0.548 45 D N 2.325 123.038 120.400 0.522 0.000 2.162 45 D HA 0.069 4.710 4.640 0.001 0.000 0.205 45 D C 0.586 177.230 176.300 0.574 0.000 0.964 45 D CA 1.286 55.591 54.000 0.508 0.000 0.847 45 D CB 0.821 41.906 40.800 0.476 0.000 0.988 45 D HN 0.421 nan 8.370 nan 0.000 0.480 46 I N -0.229 120.584 120.570 0.405 0.000 2.722 46 I HA 0.358 4.528 4.170 0.001 0.000 0.292 46 I C -1.979 174.237 176.117 0.164 0.000 1.267 46 I CA -0.935 60.414 61.300 0.082 0.000 1.036 46 I CB 1.676 39.308 38.000 -0.613 0.000 1.281 46 I HN -0.184 nan 8.210 nan 0.000 0.423 47 F N 4.864 124.787 119.950 -0.045 0.000 2.628 47 F HA 0.840 5.367 4.527 0.001 0.000 0.309 47 F C -0.440 175.474 175.800 0.190 0.000 1.108 47 F CA -0.941 57.109 58.000 0.083 0.000 0.971 47 F CB 0.774 39.815 39.000 0.069 0.000 1.279 47 F HN 0.457 nan 8.300 nan 0.000 0.441 48 G N 0.983 110.038 108.800 0.424 0.000 2.372 48 G HA2 0.538 4.499 3.960 0.001 0.000 0.283 48 G HA3 0.538 4.499 3.960 0.001 0.000 0.283 48 G C -0.713 174.366 174.900 0.298 0.000 1.177 48 G CA -0.170 45.136 45.100 0.344 0.000 0.842 48 G HN 1.052 nan 8.290 nan 0.000 0.503 49 T N -0.382 114.294 114.554 0.203 0.000 2.930 49 T HA 0.752 5.103 4.350 0.001 0.000 0.290 49 T C -0.544 174.160 174.700 0.007 0.000 1.052 49 T CA -0.847 61.343 62.100 0.151 0.000 1.017 49 T CB 2.322 71.295 68.868 0.176 0.000 1.137 49 T HN 0.450 nan 8.240 nan 0.000 0.511 50 Q N -0.155 119.580 119.800 -0.108 0.000 2.423 50 Q HA 0.602 4.943 4.340 0.001 0.000 0.278 50 Q C -0.262 175.597 176.000 -0.234 0.000 1.097 50 Q CA -0.803 54.875 55.803 -0.209 0.000 0.809 50 Q CB 2.064 30.523 28.738 -0.466 0.000 1.391 50 Q HN 0.927 nan 8.270 nan 0.000 0.428 51 E N -1.437 118.651 120.200 -0.187 0.000 4.129 51 E HA -0.197 4.153 4.350 0.001 0.000 0.354 51 E C -0.840 175.495 176.600 -0.441 0.000 0.673 51 E CA 0.505 56.752 56.400 -0.254 0.000 1.347 51 E CB -1.581 27.991 29.700 -0.212 0.000 1.722 51 E HN 0.599 nan 8.360 nan 0.000 0.410 52 C N 2.124 121.203 119.300 -0.369 0.000 2.576 52 C HA 0.321 4.782 4.460 0.001 0.000 0.401 52 C C 0.884 175.638 174.990 -0.393 0.000 1.314 52 C CA -0.450 58.283 59.018 -0.474 0.000 1.855 52 C CB -1.091 26.414 27.740 -0.392 0.000 2.537 52 C HN 0.091 nan 8.230 nan 0.000 0.578 53 F N 2.259 122.036 119.950 -0.287 0.000 2.403 53 F HA 0.207 4.734 4.527 0.001 0.000 0.320 53 F C 1.233 176.871 175.800 -0.270 0.000 1.176 53 F CA -0.489 57.428 58.000 -0.138 0.000 1.206 53 F CB 0.119 39.056 39.000 -0.105 0.000 1.235 53 F HN 0.431 nan 8.300 nan 0.000 0.565 54 L N 1.679 122.995 121.223 0.154 0.000 2.043 54 L HA -0.260 4.080 4.340 0.001 0.000 0.212 54 L C 2.819 179.658 176.870 -0.051 0.000 1.075 54 L CA 2.030 56.855 54.840 -0.024 0.000 0.752 54 L CB -1.105 41.039 42.059 0.141 0.000 0.891 54 L HN 0.746 nan 8.230 nan 0.000 0.432 55 H N -1.237 117.834 119.070 0.000 0.000 2.421 55 H HA -0.163 4.394 4.556 0.001 0.000 0.298 55 H C 1.785 177.085 175.328 -0.046 0.000 1.087 55 H CA 1.648 57.690 56.048 -0.010 0.000 1.330 55 H CB -0.490 29.273 29.762 0.001 0.000 1.388 55 H HN 0.575 nan 8.280 nan 0.000 0.526 56 Q N 0.621 119.976 119.800 -0.742 0.000 2.119 56 Q HA 0.009 4.350 4.340 0.001 0.000 0.201 56 Q C 2.830 178.692 176.000 -0.230 0.000 0.972 56 Q CA 1.131 56.538 55.803 -0.661 0.000 0.847 56 Q CB 0.158 28.112 28.738 -1.307 0.000 0.903 56 Q HN 0.442 nan 8.270 nan 0.000 0.433 57 L N 0.662 121.710 121.223 -0.291 0.000 2.083 57 L HA -0.197 4.144 4.340 0.001 0.000 0.209 57 L C 2.278 179.145 176.870 -0.006 0.000 1.083 57 L CA 1.150 55.852 54.840 -0.231 0.000 0.752 57 L CB -0.367 41.269 42.059 -0.705 0.000 0.899 57 L HN 0.146 nan 8.230 nan 0.000 0.433 58 K N -0.223 120.184 120.400 0.011 0.000 2.057 58 K HA -0.074 4.247 4.320 0.001 0.000 0.206 58 K C 0.532 177.170 176.600 0.064 0.000 1.050 58 K CA 0.599 56.940 56.287 0.090 0.000 0.935 58 K CB -0.245 32.308 32.500 0.089 0.000 0.715 58 K HN 0.289 nan 8.250 nan 0.000 0.439 62 E N 1.408 121.692 120.200 0.139 0.000 2.110 62 E HA -0.115 4.236 4.350 0.001 0.000 0.193 62 E C 1.499 178.170 176.600 0.118 0.000 0.988 62 E CA 1.371 57.840 56.400 0.117 0.000 0.804 62 E CB 0.082 29.845 29.700 0.105 0.000 0.745 62 E HN 0.371 nan 8.360 nan 0.000 0.458 63 A N 0.253 123.151 122.820 0.129 0.000 2.169 63 A HA 0.099 4.419 4.320 0.001 0.000 0.212 63 A C 1.071 178.700 177.584 0.076 0.000 1.153 63 A CA 0.296 52.401 52.037 0.113 0.000 0.756 63 A CB 0.189 19.286 19.000 0.162 0.000 0.813 63 A HN 0.216 nan 8.150 nan 0.000 0.471 64 L N 0.432 121.718 121.223 0.105 0.000 2.556 64 L HA 0.252 4.592 4.340 0.001 0.000 0.243 64 L C -1.844 175.182 176.870 0.259 0.000 1.331 64 L CA -1.372 53.554 54.840 0.143 0.000 0.927 64 L CB 1.619 43.674 42.059 -0.006 0.000 1.219 64 L HN 0.075 nan 8.230 nan 0.000 0.490 65 P HA -0.132 nan 4.420 nan 0.000 0.219 65 P C 1.277 178.667 177.300 0.149 0.000 1.146 65 P CA 1.040 64.231 63.100 0.150 0.000 0.808 65 P CB 0.340 32.101 31.700 0.100 0.000 0.779 66 G N -2.401 106.514 108.800 0.193 0.000 3.181 66 G HA2 0.062 4.022 3.960 0.001 0.000 0.219 66 G HA3 0.062 4.022 3.960 0.001 0.000 0.219 66 G C -0.145 174.733 174.900 -0.036 0.000 1.182 66 G CA -0.016 45.122 45.100 0.062 0.000 0.791 66 G HN 0.235 nan 8.290 nan 0.000 0.537 67 Y N -0.911 119.416 120.300 0.046 0.000 2.549 67 Y HA 0.579 5.129 4.550 0.001 0.000 0.339 67 Y C -0.231 175.616 175.900 -0.087 0.000 1.053 67 Y CA -1.164 56.940 58.100 0.007 0.000 1.105 67 Y CB 2.299 40.892 38.460 0.221 0.000 1.258 67 Y HN -0.073 nan 8.280 nan 0.000 0.478 68 D N -0.323 119.933 120.400 -0.240 0.000 2.614 68 D HA 0.385 5.025 4.640 0.001 0.000 0.264 68 D C -1.679 174.413 176.300 -0.346 0.000 1.092 68 D CA -0.402 53.422 54.000 -0.292 0.000 1.071 68 D CB 2.018 42.591 40.800 -0.378 0.000 1.443 68 D HN 0.432 nan 8.370 nan 0.000 0.528 69 Y N -1.055 119.018 120.300 -0.379 0.000 2.615 69 Y HA 0.691 5.241 4.550 0.001 0.000 0.341 69 Y C -0.985 174.802 175.900 -0.190 0.000 1.089 69 Y CA -1.149 56.648 58.100 -0.505 0.000 1.049 69 Y CB 0.893 38.523 38.460 -1.384 0.000 1.296 69 Y HN 0.355 nan 8.280 nan 0.000 0.470 70 I N -0.043 120.537 120.570 0.017 0.000 2.892 70 I HA 1.077 5.247 4.170 0.001 0.000 0.306 70 I C -0.149 175.988 176.117 0.034 0.000 1.078 70 I CA -1.262 60.003 61.300 -0.058 0.000 1.032 70 I CB 2.301 40.210 38.000 -0.152 0.000 1.229 70 I HN 1.231 nan 8.210 nan 0.000 0.435 71 G N 2.769 111.564 108.800 -0.008 0.000 2.801 71 G HA2 0.336 4.297 3.960 0.001 0.000 0.648 71 G HA3 0.336 4.297 3.960 0.001 0.000 0.648 71 G C -1.061 173.927 174.900 0.145 0.000 1.415 71 G CA -0.400 44.707 45.100 0.012 0.000 0.887 71 G HN 1.412 nan 8.290 nan 0.000 0.627 72 V N 0.909 120.835 119.914 0.019 0.000 3.109 72 V HA 0.991 5.111 4.120 0.001 0.000 0.317 72 V C 1.181 177.154 176.094 -0.201 0.000 1.074 72 V CA -0.100 62.227 62.300 0.045 0.000 1.033 72 V CB 1.588 33.424 31.823 0.022 0.000 1.111 72 V HN 2.141 nan 8.190 nan 0.000 0.458 73 G N 1.162 109.773 108.800 -0.315 0.000 2.398 73 G HA2 0.285 4.245 3.960 0.001 0.000 0.246 73 G HA3 0.285 4.245 3.960 0.001 0.000 0.246 73 G C 0.742 175.547 174.900 -0.158 0.000 1.289 73 G CA -0.002 44.737 45.100 -0.602 0.000 0.869 73 G HN 1.174 nan 8.290 nan 0.000 0.543 74 R N 0.908 121.321 120.500 -0.145 0.000 2.189 74 R HA 0.002 4.343 4.340 0.001 0.000 0.218 74 R C 0.670 177.182 176.300 0.354 0.000 1.074 74 R CA 1.159 57.340 56.100 0.136 0.000 0.991 74 R CB 0.029 30.334 30.300 0.009 0.000 0.883 74 R HN 0.384 nan 8.270 nan 0.000 0.457 75 D N 1.589 122.088 120.400 0.165 0.000 2.123 75 D HA -0.121 4.520 4.640 0.001 0.000 0.200 75 D C 0.861 177.208 176.300 0.080 0.000 0.976 75 D CA 1.682 55.755 54.000 0.122 0.000 0.831 75 D CB -0.018 40.836 40.800 0.091 0.000 0.974 75 D HN 0.568 nan 8.370 nan 0.000 0.469 76 D N -2.488 117.972 120.400 0.100 0.000 2.539 76 D HA 0.167 4.808 4.640 0.001 0.000 0.232 76 D C 1.324 177.682 176.300 0.097 0.000 1.256 76 D CA 0.503 54.529 54.000 0.042 0.000 0.810 76 D CB 0.054 40.870 40.800 0.027 0.000 1.090 76 D HN 0.154 nan 8.370 nan 0.000 0.519 77 G N 0.804 109.772 108.800 0.281 0.000 2.168 77 G HA2 -0.383 3.577 3.960 0.001 0.000 0.263 77 G HA3 -0.383 3.577 3.960 0.001 0.000 0.263 77 G C 0.647 175.663 174.900 0.194 0.000 0.977 77 G CA 1.152 46.492 45.100 0.400 0.000 0.659 77 G HN 0.534 nan 8.290 nan 0.000 0.533 78 K N -1.596 118.880 120.400 0.127 0.000 3.857 78 K HA 0.365 4.686 4.320 0.001 0.000 0.259 78 K C 0.703 177.376 176.600 0.122 0.000 1.373 78 K CA 0.097 56.445 56.287 0.101 0.000 1.484 78 K CB 0.212 32.758 32.500 0.076 0.000 2.418 78 K HN -0.054 nan 8.250 nan 0.000 0.500 79 D N 0.569 121.041 120.400 0.121 0.000 2.441 79 D HA 0.132 4.772 4.640 0.001 0.000 0.210 79 D C -0.550 175.856 176.300 0.176 0.000 1.102 79 D CA 0.354 54.459 54.000 0.175 0.000 0.840 79 D CB 0.684 41.566 40.800 0.137 0.000 0.990 79 D HN 0.021 nan 8.370 nan 0.000 0.505 80 K N 0.622 121.089 120.400 0.113 0.000 2.156 80 K HA 0.538 4.859 4.320 0.001 0.000 0.271 80 K C 0.479 177.151 176.600 0.119 0.000 0.995 80 K CA -0.212 56.145 56.287 0.117 0.000 0.890 80 K CB 1.779 34.325 32.500 0.076 0.000 1.073 80 K HN 0.076 nan 8.250 nan 0.000 0.454 81 G N 1.867 110.817 108.800 0.251 0.000 2.712 81 G HA2 -0.198 3.763 3.960 0.001 0.000 0.683 81 G HA3 -0.198 3.763 3.960 0.001 0.000 0.683 81 G C -0.877 174.129 174.900 0.177 0.000 1.320 81 G CA -0.917 44.363 45.100 0.300 0.000 0.847 81 G HN 0.614 nan 8.290 nan 0.000 0.553 82 E N -0.023 120.131 120.200 -0.077 0.000 2.408 82 E HA 0.437 4.788 4.350 0.001 0.000 0.259 82 E C -0.042 176.431 176.600 -0.212 0.000 1.110 82 E CA 0.158 56.376 56.400 -0.303 0.000 0.929 82 E CB 0.370 29.851 29.700 -0.364 0.000 0.971 82 E HN 0.535 nan 8.360 nan 0.000 0.438 83 H N -0.747 118.204 119.070 -0.198 0.000 2.670 83 H HA 0.270 4.827 4.556 0.001 0.000 0.361 83 H C -0.668 174.578 175.328 -0.136 0.000 1.169 83 H CA -0.689 55.270 56.048 -0.148 0.000 1.198 83 H CB 1.810 31.474 29.762 -0.163 0.000 1.700 83 H HN 0.211 nan 8.280 nan 0.000 0.542 84 S N 1.133 116.827 115.700 -0.010 0.000 2.560 84 S HA 0.414 4.884 4.470 0.001 0.000 0.227 84 S C 0.092 174.698 174.600 0.011 0.000 1.280 84 S CA -0.534 57.653 58.200 -0.022 0.000 1.260 84 S CB -0.339 62.816 63.200 -0.074 0.000 1.002 84 S HN 0.760 nan 8.310 nan 0.000 0.509 85 A N 1.724 124.556 122.820 0.020 0.000 2.511 85 A HA 0.464 4.784 4.320 0.001 0.000 0.242 85 A C 0.051 177.638 177.584 0.005 0.000 1.069 85 A CA 0.069 52.086 52.037 -0.033 0.000 0.763 85 A CB -0.077 18.764 19.000 -0.266 0.000 1.001 85 A HN 0.641 nan 8.150 nan 0.000 0.498 86 I N 2.287 122.843 120.570 -0.023 0.000 2.339 86 I HA 0.317 4.488 4.170 0.001 0.000 0.290 86 I C -0.892 175.152 176.117 -0.122 0.000 0.994 86 I CA -0.118 61.158 61.300 -0.040 0.000 1.191 86 I CB 1.027 39.034 38.000 0.011 0.000 1.343 86 I HN 0.526 nan 8.210 nan 0.000 0.458 87 F N 6.550 126.260 119.950 -0.400 0.000 2.397 87 F HA 0.536 5.064 4.527 0.001 0.000 0.331 87 F C -0.137 175.589 175.800 -0.123 0.000 1.090 87 F CA -0.314 57.486 58.000 -0.334 0.000 1.065 87 F CB 1.262 39.730 39.000 -0.887 0.000 1.184 87 F HN 0.324 nan 8.300 nan 0.000 0.499 88 Y N -0.817 119.594 120.300 0.185 0.000 2.581 88 Y HA 0.609 5.159 4.550 0.001 0.000 0.337 88 Y C -1.029 174.979 175.900 0.181 0.000 1.108 88 Y CA -2.060 56.116 58.100 0.126 0.000 1.033 88 Y CB 0.901 39.226 38.460 -0.224 0.000 1.318 88 Y HN 0.428 nan 8.280 nan 0.000 0.459 89 R N 1.409 121.961 120.500 0.086 0.000 2.370 89 R HA 0.172 4.513 4.340 0.001 0.000 0.309 89 R C 0.777 177.091 176.300 0.023 0.000 1.059 89 R CA 0.625 56.557 56.100 -0.278 0.000 0.981 89 R CB 0.839 30.998 30.300 -0.235 0.000 0.972 89 R HN 1.009 nan 8.270 nan 0.000 0.437 90 T N -1.955 112.516 114.554 -0.139 0.000 3.035 90 T HA -0.112 4.239 4.350 0.001 0.000 0.268 90 T C 1.048 175.779 174.700 0.051 0.000 1.109 90 T CA 0.985 63.099 62.100 0.022 0.000 1.119 90 T CB -0.041 68.793 68.868 -0.057 0.000 0.900 90 T HN 0.615 nan 8.240 nan 0.000 0.503 91 D N 0.738 121.120 120.400 -0.030 0.000 2.340 91 D HA 0.061 4.701 4.640 0.001 0.000 0.220 91 D C 1.562 177.807 176.300 -0.092 0.000 1.039 91 D CA 0.241 54.216 54.000 -0.043 0.000 0.866 91 D CB -0.073 40.693 40.800 -0.056 0.000 0.913 91 D HN 0.381 nan 8.370 nan 0.000 0.523 92 K N -1.129 119.179 120.400 -0.153 0.000 2.435 92 K HA 0.206 4.526 4.320 0.001 0.000 0.199 92 K C -0.384 175.828 176.600 -0.647 0.000 1.153 92 K CA 0.147 56.148 56.287 -0.477 0.000 0.974 92 K CB 1.008 33.048 32.500 -0.767 0.000 0.997 92 K HN 0.042 nan 8.250 nan 0.000 0.547 93 F N 0.814 120.885 119.950 0.202 0.000 2.588 93 F HA 0.329 4.856 4.527 0.001 0.000 0.310 93 F C -0.440 175.481 175.800 0.202 0.000 1.082 93 F CA -1.348 56.785 58.000 0.222 0.000 0.929 93 F CB 1.635 40.776 39.000 0.235 0.000 1.254 93 F HN -0.260 nan 8.300 nan 0.000 0.455 94 D N 2.209 122.789 120.400 0.301 0.000 2.198 94 D HA 0.465 5.105 4.640 0.001 0.000 0.247 94 D C -0.299 175.986 176.300 -0.024 0.000 1.010 94 D CA -0.202 53.874 54.000 0.127 0.000 0.880 94 D CB 2.502 43.328 40.800 0.043 0.000 1.209 94 D HN 0.328 nan 8.370 nan 0.000 0.451 95 I N 1.949 122.401 120.570 -0.197 0.000 2.352 95 I HA 0.022 4.192 4.170 0.001 0.000 0.290 95 I C 1.477 177.364 176.117 -0.384 0.000 1.036 95 I CA -0.440 60.567 61.300 -0.488 0.000 1.336 95 I CB 1.423 39.105 38.000 -0.531 0.000 1.407 95 I HN 0.155 nan 8.210 nan 0.000 0.497 96 V N 4.674 124.302 119.914 -0.478 0.000 2.500 96 V HA 0.051 4.171 4.120 0.001 0.000 0.243 96 V C 0.664 176.551 176.094 -0.345 0.000 1.039 96 V CA 1.099 63.127 62.300 -0.454 0.000 1.053 96 V CB -0.212 31.110 31.823 -0.836 0.000 0.695 96 V HN 0.859 nan 8.190 nan 0.000 0.463 97 E N 0.002 120.004 120.200 -0.330 0.000 2.407 97 E HA 0.509 4.860 4.350 0.001 0.000 0.279 97 E C -1.566 174.798 176.600 -0.393 0.000 1.012 97 E CA -0.820 55.456 56.400 -0.207 0.000 0.800 97 E CB 2.065 31.792 29.700 0.045 0.000 1.276 97 E HN 0.381 nan 8.360 nan 0.000 0.452 98 K N 1.007 121.050 120.400 -0.595 0.000 2.536 98 K HA 0.871 5.191 4.320 0.001 0.000 0.269 98 K C -0.743 175.074 176.600 -1.304 0.000 0.965 98 K CA -0.882 54.740 56.287 -1.107 0.000 0.860 98 K CB 2.288 34.346 32.500 -0.737 0.000 1.423 98 K HN 0.571 nan 8.250 nan 0.000 0.438 99 G N 0.703 108.372 108.800 -1.886 0.000 2.554 99 G HA2 0.542 4.502 3.960 0.001 0.000 0.306 99 G HA3 0.542 4.502 3.960 0.001 0.000 0.306 99 G C -2.046 172.426 174.900 -0.713 0.000 1.320 99 G CA -0.677 43.859 45.100 -0.940 0.000 0.800 99 G HN 0.644 nan 8.290 nan 0.000 0.481 100 D N -1.309 119.023 120.400 -0.114 0.000 2.602 100 D HA 0.686 5.327 4.640 0.001 0.000 0.236 100 D C -1.011 175.381 176.300 0.152 0.000 1.209 100 D CA -0.350 53.578 54.000 -0.119 0.000 0.831 100 D CB 2.282 42.858 40.800 -0.373 0.000 1.478 100 D HN 0.633 nan 8.370 nan 0.000 0.438 101 F N -1.946 117.979 119.950 -0.043 0.000 2.631 101 F HA 0.636 5.164 4.527 0.001 0.000 0.308 101 F C -1.344 174.415 175.800 -0.068 0.000 1.097 101 F CA -1.231 56.826 58.000 0.094 0.000 0.952 101 F CB 1.182 40.330 39.000 0.247 0.000 1.307 101 F HN 0.210 nan 8.300 nan 0.000 0.450 102 W N 3.100 124.570 121.300 0.283 0.000 2.313 102 W HA 0.481 5.141 4.660 0.001 0.000 0.328 102 W C -0.525 176.159 176.519 0.276 0.000 1.197 102 W CA -0.878 56.565 57.345 0.164 0.000 1.235 102 W CB 1.813 31.323 29.460 0.084 0.000 1.158 102 W HN 0.453 nan 8.180 nan 0.000 0.578 103 L N 4.422 125.876 121.223 0.385 0.000 2.387 103 L HA 0.121 4.461 4.340 0.001 0.000 0.267 103 L C 0.397 177.499 176.870 0.386 0.000 1.197 103 L CA 0.278 55.380 54.840 0.437 0.000 1.070 103 L CB -0.791 41.474 42.059 0.344 0.000 1.349 103 L HN 0.319 nan 8.230 nan 0.000 0.422 104 S N -0.582 115.233 115.700 0.192 0.000 2.655 104 S HA 0.273 4.743 4.470 0.001 0.000 0.266 104 S C 0.272 174.574 174.600 -0.497 0.000 1.149 104 S CA -0.875 57.032 58.200 -0.490 0.000 0.818 104 S CB 1.280 64.339 63.200 -0.234 0.000 1.130 104 S HN 0.325 nan 8.310 nan 0.000 0.476 105 E N 1.159 120.909 120.200 -0.749 0.000 2.338 105 E HA 0.074 4.425 4.350 0.001 0.000 0.197 105 E C 0.465 176.999 176.600 -0.109 0.000 1.007 105 E CA 1.410 57.617 56.400 -0.321 0.000 0.849 105 E CB -0.141 29.349 29.700 -0.351 0.000 0.774 105 E HN 0.754 nan 8.360 nan 0.000 0.506 106 T N -2.604 111.889 114.554 -0.103 0.000 3.226 106 T HA 0.316 4.666 4.350 0.001 0.000 0.378 106 T C -2.554 172.186 174.700 0.067 0.000 1.380 106 T CA -2.013 60.074 62.100 -0.022 0.000 1.396 106 T CB 1.454 70.282 68.868 -0.067 0.000 1.044 106 T HN -0.224 nan 8.240 nan 0.000 0.586 107 P HA 0.063 nan 4.420 nan 0.000 0.229 107 P C 0.768 178.334 177.300 0.444 0.000 1.160 107 P CA 0.608 63.921 63.100 0.354 0.000 0.777 107 P CB 0.164 32.042 31.700 0.296 0.000 0.814 108 D N -0.733 119.822 120.400 0.258 0.000 2.355 108 D HA 0.015 4.656 4.640 0.001 0.000 0.218 108 D C 0.776 177.164 176.300 0.147 0.000 1.004 108 D CA 0.581 54.732 54.000 0.252 0.000 0.880 108 D CB 0.270 41.155 40.800 0.142 0.000 0.911 108 D HN 0.151 nan 8.370 nan 0.000 0.528 109 V N -3.546 116.335 119.914 -0.056 0.000 3.007 109 V HA 0.547 4.667 4.120 0.001 0.000 0.311 109 V C -3.008 172.417 176.094 -1.115 0.000 1.120 109 V CA -2.772 59.248 62.300 -0.467 0.000 0.980 109 V CB 2.209 33.860 31.823 -0.287 0.000 1.033 109 V HN -0.374 nan 8.190 nan 0.000 0.429 110 P HA 0.257 nan 4.420 nan 0.000 0.258 110 P C -0.341 176.480 177.300 -0.798 0.000 1.187 110 P CA 0.850 62.943 63.100 -1.679 0.000 0.767 110 P CB 0.191 31.406 31.700 -0.808 0.000 0.770 111 S N 2.147 117.487 115.700 -0.601 0.000 2.567 111 S HA 0.468 4.938 4.470 0.001 0.000 0.270 111 S C -0.991 173.568 174.600 -0.068 0.000 1.152 111 S CA -1.181 56.873 58.200 -0.243 0.000 0.835 111 S CB 1.513 64.584 63.200 -0.214 0.000 1.115 111 S HN 0.101 nan 8.310 nan 0.000 0.459 112 K N 0.148 120.510 120.400 -0.064 0.000 2.098 112 K HA 0.613 4.933 4.320 0.001 0.000 0.257 112 K C 0.201 176.744 176.600 -0.096 0.000 0.999 112 K CA -0.529 55.746 56.287 -0.020 0.000 0.924 112 K CB 1.186 33.677 32.500 -0.016 0.000 1.028 112 K HN 0.829 nan 8.250 nan 0.000 0.466 113 G N 1.377 110.151 108.800 -0.044 0.000 2.478 113 G HA2 0.304 4.265 3.960 0.001 0.000 0.317 113 G HA3 0.304 4.265 3.960 0.001 0.000 0.317 113 G C -0.232 174.715 174.900 0.077 0.000 1.259 113 G CA -0.515 44.450 45.100 -0.226 0.000 0.933 113 G HN 0.735 nan 8.290 nan 0.000 0.478 114 W N 0.988 122.312 121.300 0.040 0.000 2.411 114 W HA -0.291 4.369 4.660 0.001 0.000 0.302 114 W C 1.256 177.786 176.519 0.018 0.000 1.498 114 W CA 2.058 59.419 57.345 0.025 0.000 1.464 114 W CB -1.149 28.327 29.460 0.027 0.000 0.900 114 W HN 0.726 nan 8.180 nan 0.000 0.501 115 D N 0.922 121.506 120.400 0.306 0.000 2.388 115 D HA 0.469 5.110 4.640 0.001 0.000 0.221 115 D C 0.388 176.759 176.300 0.119 0.000 1.133 115 D CA 0.630 54.722 54.000 0.154 0.000 0.831 115 D CB -0.750 40.116 40.800 0.110 0.000 0.962 115 D HN 0.392 nan 8.370 nan 0.000 0.502 116 A N 0.502 123.413 122.820 0.150 0.000 2.407 116 A HA 0.399 4.719 4.320 0.001 0.000 0.248 116 A C 1.401 179.026 177.584 0.069 0.000 1.082 116 A CA -0.154 51.949 52.037 0.109 0.000 0.785 116 A CB 0.801 19.887 19.000 0.142 0.000 1.020 116 A HN 0.326 nan 8.150 nan 0.000 0.489 117 V N -0.009 119.936 119.914 0.052 0.000 3.506 117 V HA 0.391 4.512 4.120 0.001 0.000 0.263 117 V C 0.314 176.432 176.094 0.040 0.000 1.203 117 V CA 0.500 62.825 62.300 0.043 0.000 1.133 117 V CB -1.359 30.489 31.823 0.042 0.000 0.802 117 V HN 0.522 nan 8.190 nan 0.000 0.459 118 L N 0.115 121.361 121.223 0.038 0.000 2.393 118 L HA 0.616 4.956 4.340 0.001 0.000 0.260 118 L C -2.806 174.093 176.870 0.049 0.000 1.002 118 L CA -2.137 52.723 54.840 0.033 0.000 0.818 118 L CB 2.658 44.722 42.059 0.009 0.000 1.369 118 L HN -0.120 nan 8.230 nan 0.000 0.412 119 P HA 0.241 nan 4.420 nan 0.000 0.271 119 P C -1.293 176.080 177.300 0.121 0.000 1.216 119 P CA -0.364 62.816 63.100 0.134 0.000 0.776 119 P CB 0.562 32.360 31.700 0.165 0.000 0.881 120 R N 2.496 123.094 120.500 0.163 0.000 2.686 120 R HA 0.642 4.982 4.340 0.001 0.000 0.283 120 R C -0.691 175.575 176.300 -0.056 0.000 0.978 120 R CA -0.817 55.302 56.100 0.032 0.000 0.897 120 R CB 2.293 32.609 30.300 0.027 0.000 1.192 120 R HN 0.537 nan 8.270 nan 0.000 0.457 121 I N 0.688 121.115 120.570 -0.239 0.000 2.689 121 I HA 0.400 4.571 4.170 0.001 0.000 0.299 121 I C -0.943 174.915 176.117 -0.432 0.000 1.059 121 I CA -0.849 60.129 61.300 -0.537 0.000 1.055 121 I CB 2.157 39.693 38.000 -0.774 0.000 1.243 121 I HN 0.663 nan 8.210 nan 0.000 0.425 122 C N 5.564 124.482 119.300 -0.637 0.000 2.345 122 C HA 0.736 5.196 4.460 0.001 0.000 0.323 122 C C -0.197 174.494 174.990 -0.499 0.000 1.276 122 C CA -0.108 58.563 59.018 -0.578 0.000 1.543 122 C CB 0.393 27.604 27.740 -0.883 0.000 2.211 122 C HN 0.784 nan 8.230 nan 0.000 0.493 123 S N 6.143 121.719 115.700 -0.206 0.000 2.501 123 S HA 0.848 5.318 4.470 0.001 0.000 0.301 123 S C -0.872 173.758 174.600 0.050 0.000 1.096 123 S CA -0.481 57.635 58.200 -0.140 0.000 1.063 123 S CB 0.868 63.979 63.200 -0.148 0.000 1.042 123 S HN 0.902 nan 8.310 nan 0.000 0.494 124 W N 0.428 121.642 121.300 -0.143 0.000 3.062 124 W HA 0.809 5.469 4.660 0.001 0.000 0.336 124 W C -0.753 175.604 176.519 -0.271 0.000 1.224 124 W CA -1.311 55.857 57.345 -0.295 0.000 1.159 124 W CB 1.189 30.175 29.460 -0.790 0.000 1.454 124 W HN 0.855 nan 8.180 nan 0.000 0.569 125 G N 0.329 109.113 108.800 -0.027 0.000 2.667 125 G HA2 0.416 4.376 3.960 0.001 0.000 0.298 125 G HA3 0.416 4.376 3.960 0.001 0.000 0.298 125 G C -2.326 172.453 174.900 -0.201 0.000 1.377 125 G CA -0.994 43.853 45.100 -0.421 0.000 0.964 125 G HN 0.853 nan 8.290 nan 0.000 0.493 126 H N 1.321 120.152 119.070 -0.400 0.000 2.640 126 H HA 0.572 5.128 4.556 0.001 0.000 0.297 126 H C -0.899 174.026 175.328 -0.671 0.000 1.073 126 H CA -0.635 55.213 56.048 -0.333 0.000 1.305 126 H CB 0.530 30.233 29.762 -0.099 0.000 1.404 126 H HN 0.225 nan 8.280 nan 0.000 0.459 127 F N 3.471 123.212 119.950 -0.349 0.000 2.523 127 F HA 0.375 4.902 4.527 0.001 0.000 0.329 127 F C -0.007 175.584 175.800 -0.348 0.000 1.061 127 F CA -0.832 56.851 58.000 -0.528 0.000 0.967 127 F CB 1.831 40.259 39.000 -0.952 0.000 1.218 127 F HN 0.399 nan 8.300 nan 0.000 0.480 128 K N 1.690 122.152 120.400 0.103 0.000 2.471 128 K HA 0.522 4.843 4.320 0.001 0.000 0.252 128 K C -1.605 175.205 176.600 0.350 0.000 0.938 128 K CA -0.550 55.833 56.287 0.161 0.000 0.796 128 K CB 1.296 33.815 32.500 0.031 0.000 1.161 128 K HN 0.743 nan 8.250 nan 0.000 0.425 129 C N 4.100 123.656 119.300 0.427 0.000 2.637 129 C HA 0.156 4.617 4.460 0.001 0.000 0.418 129 C C 1.575 176.653 174.990 0.148 0.000 1.319 129 C CA -0.402 58.815 59.018 0.330 0.000 1.949 129 C CB 0.171 28.159 27.740 0.414 0.000 2.639 129 C HN 0.914 nan 8.230 nan 0.000 0.594 130 K N 1.314 121.729 120.400 0.025 0.000 2.217 130 K HA -0.107 4.214 4.320 0.001 0.000 0.202 130 K C 1.626 178.240 176.600 0.024 0.000 1.051 130 K CA 1.440 57.738 56.287 0.019 0.000 0.952 130 K CB 0.052 32.541 32.500 -0.020 0.000 0.736 130 K HN 0.809 nan 8.250 nan 0.000 0.453 131 D N -0.175 120.235 120.400 0.017 0.000 2.137 131 D HA -0.119 4.521 4.640 0.001 0.000 0.202 131 D C 1.636 177.975 176.300 0.066 0.000 0.970 131 D CA 1.664 55.682 54.000 0.029 0.000 0.837 131 D CB -0.273 40.534 40.800 0.012 0.000 0.981 131 D HN 0.195 nan 8.370 nan 0.000 0.475 132 T N -5.432 109.188 114.554 0.111 0.000 2.975 132 T HA 0.440 4.790 4.350 0.001 0.000 0.261 132 T C 1.716 176.518 174.700 0.171 0.000 0.984 132 T CA 0.582 62.765 62.100 0.139 0.000 0.911 132 T CB 0.495 69.463 68.868 0.166 0.000 1.127 132 T HN 0.363 nan 8.240 nan 0.000 0.514 133 G N 1.545 110.450 108.800 0.176 0.000 2.184 133 G HA2 -0.284 3.676 3.960 0.001 0.000 0.264 133 G HA3 -0.284 3.676 3.960 0.001 0.000 0.264 133 G C -0.053 174.981 174.900 0.223 0.000 0.975 133 G CA 0.064 45.263 45.100 0.166 0.000 0.642 133 G HN 0.743 nan 8.290 nan 0.000 0.536 134 F N 2.621 122.657 119.950 0.144 0.000 2.623 134 F HA 0.428 4.955 4.527 0.001 0.000 0.383 134 F C 0.622 176.579 175.800 0.261 0.000 1.077 134 F CA 0.222 58.311 58.000 0.147 0.000 1.268 134 F CB 0.421 39.506 39.000 0.142 0.000 1.053 134 F HN 0.332 nan 8.300 nan 0.000 0.571 135 E N 6.616 126.507 120.200 -0.515 0.000 2.207 135 E HA 0.567 4.917 4.350 0.001 0.000 0.270 135 E C -1.275 174.988 176.600 -0.561 0.000 0.927 135 E CA -0.739 55.459 56.400 -0.336 0.000 0.799 135 E CB 2.093 31.778 29.700 -0.026 0.000 1.172 135 E HN 0.518 nan 8.360 nan 0.000 0.404 136 F N -0.763 119.002 119.950 -0.307 0.000 2.741 136 F HA 0.516 5.044 4.527 0.001 0.000 0.311 136 F C -2.034 173.809 175.800 0.072 0.000 1.149 136 F CA -1.289 56.612 58.000 -0.164 0.000 0.930 136 F CB 0.858 39.864 39.000 0.011 0.000 1.312 136 F HN 0.218 nan 8.300 nan 0.000 0.450 137 L N 2.158 123.539 121.223 0.263 0.000 2.322 137 L HA 0.566 4.906 4.340 0.001 0.000 0.279 137 L C -1.447 175.730 176.870 0.513 0.000 1.036 137 L CA -0.777 54.191 54.840 0.213 0.000 0.807 137 L CB 1.893 44.067 42.059 0.193 0.000 1.226 137 L HN 0.703 nan 8.230 nan 0.000 0.433 138 F N 2.765 122.856 119.950 0.235 0.000 2.499 138 F HA 0.542 5.070 4.527 0.001 0.000 0.333 138 F C -1.015 174.858 175.800 0.122 0.000 1.138 138 F CA -0.531 57.661 58.000 0.321 0.000 0.945 138 F CB 1.052 40.267 39.000 0.357 0.000 1.181 138 F HN 0.091 nan 8.300 nan 0.000 0.435 139 F N 3.929 123.978 119.950 0.165 0.000 2.480 139 F HA 0.473 5.000 4.527 0.001 0.000 0.329 139 F C -0.224 175.634 175.800 0.097 0.000 1.091 139 F CA -0.828 57.304 58.000 0.221 0.000 0.972 139 F CB 1.885 40.988 39.000 0.172 0.000 1.150 139 F HN 0.456 nan 8.300 nan 0.000 0.467 140 N N 2.613 121.491 118.700 0.296 0.000 2.287 140 N HA 0.733 5.473 4.740 0.001 0.000 0.289 140 N C -1.961 173.567 175.510 0.030 0.000 1.066 140 N CA -0.580 52.569 53.050 0.165 0.000 0.841 140 N CB 1.656 40.298 38.487 0.259 0.000 1.599 140 N HN 0.493 nan 8.380 nan 0.000 0.476 141 L N -0.366 120.808 121.223 -0.082 0.000 2.502 141 L HA 0.727 5.067 4.340 0.001 0.000 0.253 141 L C -0.890 175.890 176.870 -0.151 0.000 1.070 141 L CA -0.718 54.032 54.840 -0.150 0.000 0.871 141 L CB 1.515 43.464 42.059 -0.183 0.000 1.487 141 L HN 0.780 nan 8.230 nan 0.000 0.408 145 H N 3.195 122.248 119.070 -0.028 0.000 2.448 145 H HA 0.212 4.768 4.556 0.001 0.000 0.292 145 H C 1.299 176.620 175.328 -0.012 0.000 1.035 145 H CA 1.395 57.432 56.048 -0.019 0.000 1.349 145 H CB 0.314 30.059 29.762 -0.029 0.000 1.425 145 H HN 0.361 nan 8.280 nan 0.000 0.539 146 I N 0.025 120.504 120.570 -0.151 0.000 2.556 146 I HA 0.136 4.306 4.170 0.001 0.000 0.251 146 I C 1.391 177.450 176.117 -0.096 0.000 1.105 146 I CA 0.890 62.076 61.300 -0.190 0.000 1.436 146 I CB -1.279 36.679 38.000 -0.070 0.000 1.139 146 I HN 0.317 nan 8.210 nan 0.000 0.438 147 G N 3.071 111.859 108.800 -0.020 0.000 2.588 147 G HA2 -0.030 3.931 3.960 0.001 0.000 0.297 147 G HA3 -0.030 3.931 3.960 0.001 0.000 0.297 147 G C 1.124 176.026 174.900 0.004 0.000 0.874 147 G CA -0.143 44.970 45.100 0.021 0.000 1.607 147 G HN 0.095 nan 8.290 nan 0.000 0.486 148 K N 2.130 122.515 120.400 -0.024 0.000 2.097 148 K HA -0.070 4.250 4.320 0.001 0.000 0.206 148 K C 2.167 178.742 176.600 -0.042 0.000 1.049 148 K CA 0.877 57.142 56.287 -0.037 0.000 0.933 148 K CB 0.037 32.511 32.500 -0.042 0.000 0.717 148 K HN 0.416 nan 8.250 nan 0.000 0.442 149 K N 0.534 120.911 120.400 -0.039 0.000 2.103 149 K HA -0.012 4.309 4.320 0.001 0.000 0.204 149 K C 1.873 178.356 176.600 -0.196 0.000 1.052 149 K CA 1.041 57.266 56.287 -0.103 0.000 0.945 149 K CB -0.085 32.384 32.500 -0.051 0.000 0.722 149 K HN 0.141 nan 8.250 nan 0.000 0.443 150 A N 1.427 124.230 122.820 -0.029 0.000 1.933 150 A HA -0.144 4.176 4.320 0.001 0.000 0.218 150 A C 2.170 179.721 177.584 -0.054 0.000 1.175 150 A CA 1.151 53.222 52.037 0.057 0.000 0.628 150 A CB -0.328 18.848 19.000 0.292 0.000 0.814 150 A HN 0.294 nan 8.150 nan 0.000 0.444 151 R N -0.718 119.772 120.500 -0.015 0.000 2.075 151 R HA -0.063 4.277 4.340 0.001 0.000 0.232 151 R C 2.054 178.334 176.300 -0.033 0.000 1.126 151 R CA 1.439 57.559 56.100 0.033 0.000 0.963 151 R CB -0.577 29.764 30.300 0.069 0.000 0.858 151 R HN 0.401 nan 8.270 nan 0.000 0.435 152 V N 1.561 121.403 119.914 -0.120 0.000 2.295 152 V HA -0.204 3.916 4.120 0.001 0.000 0.246 152 V C 2.245 178.187 176.094 -0.253 0.000 1.049 152 V CA 1.706 63.910 62.300 -0.160 0.000 1.024 152 V CB -0.393 31.328 31.823 -0.170 0.000 0.648 152 V HN 0.275 nan 8.190 nan 0.000 0.447 153 E N 0.179 120.082 120.200 -0.494 0.000 2.106 153 E HA -0.141 4.210 4.350 0.001 0.000 0.192 153 E C 2.470 178.840 176.600 -0.383 0.000 0.984 153 E CA 1.436 57.397 56.400 -0.731 0.000 0.806 153 E CB -0.327 28.191 29.700 -1.970 0.000 0.750 153 E HN 0.548 nan 8.360 nan 0.000 0.458 154 S N 1.010 116.572 115.700 -0.231 0.000 2.368 154 S HA -0.130 4.340 4.470 0.001 0.000 0.225 154 S C 2.109 176.796 174.600 0.145 0.000 1.030 154 S CA 1.018 59.292 58.200 0.122 0.000 0.999 154 S CB -0.164 63.170 63.200 0.223 0.000 0.844 154 S HN 0.401 nan 8.310 nan 0.000 0.459 155 A N 0.942 123.777 122.820 0.026 0.000 1.908 155 A HA -0.129 4.191 4.320 0.001 0.000 0.218 155 A C 1.911 179.335 177.584 -0.266 0.000 1.181 155 A CA 1.617 53.511 52.037 -0.239 0.000 0.627 155 A CB -0.893 17.812 19.000 -0.491 0.000 0.818 155 A HN 0.518 nan 8.150 nan 0.000 0.445 156 F N 0.104 119.898 119.950 -0.260 0.000 2.102 156 F HA -0.125 4.402 4.527 0.001 0.000 0.298 156 F C 1.903 177.638 175.800 -0.109 0.000 1.105 156 F CA 1.775 59.651 58.000 -0.205 0.000 1.239 156 F CB -0.314 38.580 39.000 -0.177 0.000 0.991 156 F HN 0.216 nan 8.300 nan 0.000 0.474 157 L N 0.146 121.440 121.223 0.118 0.000 2.012 157 L HA -0.171 4.170 4.340 0.001 0.000 0.210 157 L C 2.208 179.054 176.870 -0.039 0.000 1.073 157 L CA 1.818 56.709 54.840 0.084 0.000 0.748 157 L CB -1.116 41.130 42.059 0.311 0.000 0.891 157 L HN 0.085 nan 8.230 nan 0.000 0.431 158 V N -0.230 119.752 119.914 0.113 0.000 2.287 158 V HA -0.353 3.768 4.120 0.001 0.000 0.248 158 V C 2.620 178.676 176.094 -0.063 0.000 1.053 158 V CA 2.189 64.599 62.300 0.183 0.000 1.027 158 V CB -0.743 31.340 31.823 0.433 0.000 0.646 158 V HN 0.592 nan 8.190 nan 0.000 0.447 159 Q N -0.496 119.214 119.800 -0.149 0.000 2.084 159 Q HA -0.244 4.097 4.340 0.001 0.000 0.202 159 Q C 2.298 178.090 176.000 -0.346 0.000 0.978 159 Q CA 1.820 57.468 55.803 -0.259 0.000 0.844 159 Q CB -0.200 28.327 28.738 -0.351 0.000 0.898 159 Q HN 0.703 nan 8.270 nan 0.000 0.426 160 E N 0.495 120.431 120.200 -0.440 0.000 2.051 160 E HA -0.111 4.240 4.350 0.001 0.000 0.192 160 E C 0.590 176.992 176.600 -0.330 0.000 0.991 160 E CA 0.606 56.762 56.400 -0.406 0.000 0.799 160 E CB 0.158 29.608 29.700 -0.416 0.000 0.748 160 E HN 0.111 nan 8.360 nan 0.000 0.449 164 E N 1.938 122.035 120.200 -0.171 0.000 2.028 164 E HA -0.080 4.270 4.350 0.001 0.000 0.191 164 E C 1.704 178.216 176.600 -0.146 0.000 0.988 164 E CA 1.118 57.430 56.400 -0.147 0.000 0.799 164 E CB 0.104 29.707 29.700 -0.162 0.000 0.755 164 E HN 0.184 nan 8.360 nan 0.000 0.447 165 L N -0.135 120.970 121.223 -0.195 0.000 2.275 165 L HA -0.010 4.330 4.340 0.001 0.000 0.215 165 L C 2.287 179.047 176.870 -0.183 0.000 1.119 165 L CA 0.887 55.576 54.840 -0.252 0.000 0.790 165 L CB -0.112 41.661 42.059 -0.476 0.000 0.919 165 L HN 0.239 nan 8.230 nan 0.000 0.443 166 G N -0.714 108.012 108.800 -0.124 0.000 3.042 166 G HA2 -0.040 3.920 3.960 0.001 0.000 0.212 166 G HA3 -0.040 3.920 3.960 0.001 0.000 0.212 166 G C 0.668 175.522 174.900 -0.076 0.000 1.166 166 G CA -0.470 44.575 45.100 -0.093 0.000 0.767 166 G HN 0.068 nan 8.290 nan 0.000 0.546 167 R N 0.816 121.270 120.500 -0.077 0.000 2.480 167 R HA 0.372 4.712 4.340 0.001 0.000 0.303 167 R C 1.506 177.782 176.300 -0.039 0.000 0.985 167 R CA 0.953 57.019 56.100 -0.056 0.000 1.051 167 R CB -0.219 30.047 30.300 -0.057 0.000 0.935 167 R HN 0.364 nan 8.270 nan 0.000 0.410 168 G N 3.546 112.328 108.800 -0.029 0.000 2.184 168 G HA2 -0.361 3.600 3.960 0.001 0.000 0.264 168 G HA3 -0.361 3.600 3.960 0.001 0.000 0.264 168 G C 0.605 175.496 174.900 -0.014 0.000 0.975 168 G CA 0.774 45.864 45.100 -0.017 0.000 0.642 168 G HN 0.649 nan 8.290 nan 0.000 0.536 169 K N -0.041 120.343 120.400 -0.026 0.000 2.354 169 K HA 0.196 4.516 4.320 0.001 0.000 0.194 169 K C 1.250 177.833 176.600 -0.028 0.000 1.038 169 K CA 0.238 56.508 56.287 -0.030 0.000 1.052 169 K CB 0.143 32.605 32.500 -0.063 0.000 0.861 169 K HN 0.407 nan 8.250 nan 0.000 0.535 170 N N 1.544 120.234 118.700 -0.018 0.000 2.714 170 N HA -0.196 4.544 4.740 0.001 0.000 0.252 170 N C -1.252 174.253 175.510 -0.008 0.000 1.014 170 N CA 0.142 53.194 53.050 0.002 0.000 0.735 170 N CB -0.840 37.660 38.487 0.022 0.000 0.924 170 N HN 0.145 nan 8.380 nan 0.000 0.540 171 L N 1.233 122.434 121.223 -0.037 0.000 2.282 171 L HA 0.521 4.862 4.340 0.001 0.000 0.288 171 L C -1.795 175.092 176.870 0.029 0.000 1.033 171 L CA -1.718 53.082 54.840 -0.066 0.000 0.807 171 L CB 1.266 43.230 42.059 -0.159 0.000 1.209 171 L HN 0.044 nan 8.230 nan 0.000 0.423 172 P HA 0.251 nan 4.420 nan 0.000 0.269 172 P C -1.007 176.531 177.300 0.396 0.000 1.215 172 P CA -0.234 62.976 63.100 0.184 0.000 0.780 172 P CB 0.922 32.615 31.700 -0.012 0.000 0.898 173 A N 2.270 125.389 122.820 0.499 0.000 2.454 173 A HA 0.802 5.122 4.320 0.001 0.000 0.302 173 A C -0.987 176.859 177.584 0.437 0.000 1.079 173 A CA -0.671 51.654 52.037 0.478 0.000 0.731 173 A CB 0.987 20.193 19.000 0.344 0.000 1.299 173 A HN 0.447 nan 8.150 nan 0.000 0.413 174 I N 1.147 121.899 120.570 0.303 0.000 2.545 174 I HA 0.459 4.629 4.170 0.001 0.000 0.292 174 I C -1.302 174.771 176.117 -0.073 0.000 1.040 174 I CA -0.713 60.583 61.300 -0.007 0.000 1.068 174 I CB 2.106 39.948 38.000 -0.264 0.000 1.251 174 I HN 0.534 nan 8.210 nan 0.000 0.424 175 L N 6.703 127.904 121.223 -0.037 0.000 2.372 175 L HA 0.668 5.009 4.340 0.001 0.000 0.274 175 L C -0.172 176.742 176.870 0.073 0.000 0.988 175 L CA 0.191 55.063 54.840 0.053 0.000 0.833 175 L CB 1.653 43.779 42.059 0.112 0.000 1.236 175 L HN 0.744 nan 8.230 nan 0.000 0.410 176 T N 1.344 115.907 114.554 0.015 0.000 2.942 176 T HA 1.036 5.386 4.350 0.001 0.000 0.289 176 T C -0.048 174.736 174.700 0.140 0.000 1.044 176 T CA -0.351 61.818 62.100 0.115 0.000 1.023 176 T CB 1.911 70.823 68.868 0.073 0.000 1.123 176 T HN 1.246 nan 8.240 nan 0.000 0.512 177 G N 0.168 109.065 108.800 0.162 0.000 2.328 177 G HA2 0.373 4.334 3.960 0.001 0.000 0.299 177 G HA3 0.373 4.334 3.960 0.001 0.000 0.299 177 G C -2.104 172.760 174.900 -0.060 0.000 1.435 177 G CA -0.808 44.196 45.100 -0.160 0.000 0.865 177 G HN 0.846 nan 8.290 nan 0.000 0.601 178 D N -0.116 120.163 120.400 -0.202 0.000 2.396 178 D HA 0.490 5.130 4.640 0.001 0.000 0.225 178 D C 0.344 176.665 176.300 0.035 0.000 1.121 178 D CA -0.735 53.218 54.000 -0.079 0.000 0.853 178 D CB 0.484 41.055 40.800 -0.381 0.000 1.043 178 D HN 0.120 nan 8.370 nan 0.000 0.500 179 F N 2.164 122.235 119.950 0.201 0.000 2.776 179 F HA 0.139 4.667 4.527 0.001 0.000 0.300 179 F C 1.555 177.496 175.800 0.235 0.000 1.116 179 F CA -0.358 57.811 58.000 0.281 0.000 1.375 179 F CB -0.174 39.087 39.000 0.435 0.000 1.109 179 F HN 0.364 nan 8.300 nan 0.000 0.585 180 N N 0.534 119.435 118.700 0.334 0.000 2.708 180 N HA -0.174 4.566 4.740 0.001 0.000 0.251 180 N C -0.845 174.778 175.510 0.188 0.000 1.123 180 N CA 1.218 54.404 53.050 0.226 0.000 0.739 180 N CB -1.323 37.294 38.487 0.217 0.000 1.113 180 N HN 0.237 nan 8.380 nan 0.000 0.561 181 V N -2.945 117.129 119.914 0.267 0.000 3.012 181 V HA 0.662 4.783 4.120 0.001 0.000 0.307 181 V C -0.009 176.272 176.094 0.312 0.000 1.166 181 V CA -1.128 61.281 62.300 0.182 0.000 0.974 181 V CB 2.374 34.293 31.823 0.160 0.000 1.040 181 V HN 0.091 nan 8.190 nan 0.000 0.428 182 D N 2.322 122.868 120.400 0.243 0.000 2.506 182 D HA 0.206 4.846 4.640 0.001 0.000 0.272 182 D C 1.065 177.372 176.300 0.011 0.000 1.214 182 D CA -0.164 53.953 54.000 0.195 0.000 1.067 182 D CB 0.600 41.455 40.800 0.093 0.000 1.117 182 D HN 0.674 nan 8.370 nan 0.000 0.578 183 Q N -0.723 118.891 119.800 -0.310 0.000 2.515 183 Q HA -0.078 4.262 4.340 0.001 0.000 0.212 183 Q C 0.798 176.379 176.000 -0.698 0.000 0.970 183 Q CA 1.237 56.371 55.803 -1.113 0.000 0.941 183 Q CB -0.866 27.331 28.738 -0.902 0.000 0.998 183 Q HN 0.631 nan 8.270 nan 0.000 0.518 184 T N -3.684 110.695 114.554 -0.290 0.000 3.054 184 T HA 0.183 4.533 4.350 0.001 0.000 0.255 184 T C -0.084 174.451 174.700 -0.275 0.000 1.035 184 T CA -0.329 61.617 62.100 -0.256 0.000 0.941 184 T CB -0.064 68.635 68.868 -0.281 0.000 1.026 184 T HN 0.271 nan 8.240 nan 0.000 0.533 185 H N 0.617 119.679 119.070 -0.014 0.000 2.525 185 H HA 0.450 5.007 4.556 0.001 0.000 0.340 185 H C 1.467 176.849 175.328 0.090 0.000 1.168 185 H CA -0.655 55.420 56.048 0.045 0.000 1.247 185 H CB 1.532 31.328 29.762 0.058 0.000 1.568 185 H HN 0.001 nan 8.280 nan 0.000 0.536 186 Q N 0.906 120.816 119.800 0.183 0.000 2.077 186 Q HA -0.220 4.120 4.340 0.001 0.000 0.206 186 Q C 1.751 177.797 176.000 0.077 0.000 0.989 186 Q CA 2.326 58.184 55.803 0.091 0.000 0.853 186 Q CB -0.028 28.738 28.738 0.046 0.000 0.907 186 Q HN 0.786 nan 8.270 nan 0.000 0.418 187 S N -0.839 114.930 115.700 0.115 0.000 2.447 187 S HA -0.178 4.292 4.470 0.001 0.000 0.233 187 S C 1.696 176.388 174.600 0.152 0.000 1.006 187 S CA 0.900 59.153 58.200 0.087 0.000 0.957 187 S CB -0.527 62.758 63.200 0.142 0.000 0.773 187 S HN 0.632 nan 8.310 nan 0.000 0.507 188 Y N 2.408 122.754 120.300 0.076 0.000 2.206 188 Y HA 0.046 4.597 4.550 0.001 0.000 0.292 188 Y C 2.034 177.913 175.900 -0.035 0.000 1.123 188 Y CA 1.505 59.623 58.100 0.031 0.000 1.142 188 Y CB -0.784 37.672 38.460 -0.008 0.000 1.006 188 Y HN 0.295 nan 8.280 nan 0.000 0.518 189 D N 0.315 120.809 120.400 0.156 0.000 2.149 189 D HA -0.219 4.422 4.640 0.001 0.000 0.198 189 D C 2.209 178.410 176.300 -0.165 0.000 0.990 189 D CA 1.496 55.503 54.000 0.012 0.000 0.839 189 D CB -0.337 40.507 40.800 0.073 0.000 0.948 189 D HN 0.474 nan 8.370 nan 0.000 0.460 190 A N -0.514 122.181 122.820 -0.208 0.000 1.927 190 A HA -0.198 4.122 4.320 0.001 0.000 0.220 190 A C 2.007 179.312 177.584 -0.464 0.000 1.185 190 A CA 1.423 53.257 52.037 -0.338 0.000 0.639 190 A CB -1.149 17.586 19.000 -0.440 0.000 0.820 190 A HN 0.365 nan 8.150 nan 0.000 0.451 191 F N -0.738 118.931 119.950 -0.469 0.000 2.325 191 F HA -0.031 4.496 4.527 0.001 0.000 0.299 191 F C 2.199 177.673 175.800 -0.542 0.000 1.090 191 F CA 1.480 59.095 58.000 -0.641 0.000 1.392 191 F CB 0.039 38.300 39.000 -1.232 0.000 1.053 191 F HN 0.192 nan 8.300 nan 0.000 0.521 192 V N -3.815 115.907 119.914 -0.320 0.000 3.645 192 V HA 0.107 4.227 4.120 0.001 0.000 0.275 192 V C 1.810 177.839 176.094 -0.108 0.000 1.356 192 V CA 0.732 62.912 62.300 -0.199 0.000 1.051 192 V CB -0.386 31.319 31.823 -0.196 0.000 0.828 192 V HN 0.230 nan 8.190 nan 0.000 0.441 193 S N 0.429 116.060 115.700 -0.114 0.000 2.474 193 S HA 0.021 4.491 4.470 0.001 0.000 0.235 193 S C 1.617 176.185 174.600 -0.052 0.000 0.997 193 S CA 0.738 58.899 58.200 -0.066 0.000 0.949 193 S CB -0.360 62.801 63.200 -0.065 0.000 0.766 193 S HN 0.575 nan 8.310 nan 0.000 0.517 194 K N 0.557 120.919 120.400 -0.063 0.000 2.358 194 K HA 0.303 4.623 4.320 0.001 0.000 0.200 194 K C 1.188 177.768 176.600 -0.033 0.000 1.030 194 K CA 0.537 56.796 56.287 -0.047 0.000 1.097 194 K CB 0.222 32.688 32.500 -0.057 0.000 0.862 194 K HN 0.520 nan 8.250 nan 0.000 0.534 195 G N 1.576 110.357 108.800 -0.031 0.000 2.160 195 G HA2 -0.259 3.702 3.960 0.001 0.000 0.251 195 G HA3 -0.259 3.702 3.960 0.001 0.000 0.251 195 G C 0.886 175.785 174.900 -0.002 0.000 1.008 195 G CA 0.502 45.597 45.100 -0.009 0.000 0.724 195 G HN 0.135 nan 8.290 nan 0.000 0.514 196 V N -0.622 119.279 119.914 -0.021 0.000 2.453 196 V HA 0.231 4.351 4.120 0.001 0.000 0.247 196 V C 1.581 177.689 176.094 0.022 0.000 1.048 196 V CA 1.895 64.189 62.300 -0.010 0.000 1.049 196 V CB -0.162 31.636 31.823 -0.042 0.000 0.672 196 V HN 0.442 nan 8.190 nan 0.000 0.457 197 L N -0.561 120.667 121.223 0.008 0.000 2.333 197 L HA 0.593 4.934 4.340 0.001 0.000 0.263 197 L C -0.732 176.183 176.870 0.074 0.000 1.014 197 L CA -0.715 54.158 54.840 0.056 0.000 0.820 197 L CB 2.229 44.291 42.059 0.005 0.000 1.352 197 L HN 0.296 nan 8.230 nan 0.000 0.421 198 C N -1.924 117.470 119.300 0.157 0.000 2.614 198 C HA 0.639 5.100 4.460 0.001 0.000 0.320 198 C C -0.386 174.761 174.990 0.261 0.000 1.200 198 C CA -0.881 58.239 59.018 0.170 0.000 1.700 198 C CB 1.542 29.364 27.740 0.136 0.000 2.275 198 C HN 0.792 nan 8.230 nan 0.000 0.492 199 D N 1.525 122.068 120.400 0.238 0.000 2.316 199 D HA 0.265 4.906 4.640 0.001 0.000 0.245 199 D C 1.200 177.566 176.300 0.110 0.000 1.171 199 D CA 0.171 54.265 54.000 0.156 0.000 0.856 199 D CB 1.484 42.424 40.800 0.233 0.000 1.090 199 D HN 0.660 nan 8.370 nan 0.000 0.476 200 S N 2.990 118.734 115.700 0.073 0.000 2.392 200 S HA -0.259 4.212 4.470 0.001 0.000 0.232 200 S C 1.558 176.201 174.600 0.072 0.000 1.041 200 S CA 0.975 59.249 58.200 0.123 0.000 1.026 200 S CB -0.539 62.777 63.200 0.193 0.000 0.845 200 S HN 0.733 nan 8.310 nan 0.000 0.465 201 Y N 2.167 122.355 120.300 -0.187 0.000 2.165 201 Y HA -0.160 4.391 4.550 0.001 0.000 0.286 201 Y C 2.275 178.005 175.900 -0.283 0.000 1.155 201 Y CA 1.626 59.367 58.100 -0.598 0.000 1.164 201 Y CB -0.082 38.010 38.460 -0.614 0.000 0.978 201 Y HN 0.138 nan 8.280 nan 0.000 0.513 202 E N 0.135 120.361 120.200 0.043 0.000 2.170 202 E HA -0.127 4.223 4.350 0.001 0.000 0.191 202 E C 1.860 178.447 176.600 -0.021 0.000 0.981 202 E CA 0.962 57.377 56.400 0.025 0.000 0.830 202 E CB -0.094 29.691 29.700 0.143 0.000 0.775 202 E HN 0.403 nan 8.360 nan 0.000 0.470 203 K N 0.996 121.409 120.400 0.021 0.000 2.400 203 K HA -0.005 4.315 4.320 0.001 0.000 0.194 203 K C 0.641 177.274 176.600 0.055 0.000 1.033 203 K CA 0.064 56.381 56.287 0.050 0.000 1.021 203 K CB 0.076 32.633 32.500 0.094 0.000 0.808 203 K HN 0.152 nan 8.250 nan 0.000 0.505 204 C N 1.206 120.519 119.300 0.021 0.000 2.657 204 C HA 0.168 4.628 4.460 0.001 0.000 0.420 204 C C 1.163 176.188 174.990 0.059 0.000 1.323 204 C CA -1.001 58.053 59.018 0.060 0.000 1.894 204 C CB 0.610 28.387 27.740 0.061 0.000 2.681 204 C HN 0.389 nan 8.230 nan 0.000 0.613 205 D N 0.125 120.600 120.400 0.124 0.000 2.144 205 D HA -0.025 4.615 4.640 0.001 0.000 0.200 205 D C 0.026 176.409 176.300 0.139 0.000 0.978 205 D CA 1.801 55.883 54.000 0.136 0.000 0.833 205 D CB -0.085 40.822 40.800 0.178 0.000 0.961 205 D HN 0.831 nan 8.370 nan 0.000 0.470 206 Y N 0.006 120.321 120.300 0.025 0.000 2.406 206 Y HA 0.364 4.914 4.550 0.001 0.000 0.340 206 Y C -0.606 175.322 175.900 0.046 0.000 0.975 206 Y CA -1.154 56.961 58.100 0.025 0.000 1.056 206 Y CB 1.386 39.861 38.460 0.025 0.000 1.210 206 Y HN -0.367 nan 8.280 nan 0.000 0.448 207 R N 5.375 125.576 120.500 -0.499 0.000 2.437 207 R HA 0.348 4.688 4.340 0.001 0.000 0.310 207 R C -2.328 173.884 176.300 -0.147 0.000 0.955 207 R CA -0.702 55.260 56.100 -0.229 0.000 0.851 207 R CB 0.983 31.053 30.300 -0.384 0.000 1.161 207 R HN 0.735 nan 8.270 nan 0.000 0.446 208 Y N 3.444 123.785 120.300 0.069 0.000 2.447 208 Y HA 0.564 5.114 4.550 0.001 0.000 0.325 208 Y C -1.487 174.508 175.900 0.158 0.000 0.976 208 Y CA -1.004 57.165 58.100 0.115 0.000 1.280 208 Y CB 1.526 40.116 38.460 0.217 0.000 1.104 208 Y HN 0.695 nan 8.280 nan 0.000 0.486 209 A N 7.359 130.128 122.820 -0.084 0.000 2.855 209 A HA 0.391 4.711 4.320 0.001 0.000 0.313 209 A C -0.495 177.031 177.584 -0.096 0.000 1.173 209 A CA -0.445 51.574 52.037 -0.030 0.000 0.753 209 A CB -0.206 18.960 19.000 0.276 0.000 1.200 209 A HN 0.844 nan 8.150 nan 0.000 0.442 210 L N 0.413 121.468 121.223 -0.280 0.000 2.599 210 L HA 0.184 4.525 4.340 0.001 0.000 0.230 210 L C 0.626 177.526 176.870 0.051 0.000 1.141 210 L CA 0.363 55.125 54.840 -0.131 0.000 0.877 210 L CB -0.212 41.703 42.059 -0.240 0.000 1.009 210 L HN 0.680 nan 8.230 nan 0.000 0.447 211 N N -1.378 117.311 118.700 -0.018 0.000 3.046 211 N HA 0.269 5.009 4.740 0.001 0.000 0.243 211 N C -0.443 175.017 175.510 -0.082 0.000 1.452 211 N CA 0.053 53.087 53.050 -0.027 0.000 0.882 211 N CB 1.643 40.081 38.487 -0.081 0.000 1.425 211 N HN -0.055 nan 8.380 nan 0.000 0.517 212 G N -0.906 107.788 108.800 -0.178 0.000 2.516 212 G HA2 0.237 4.197 3.960 0.001 0.000 0.276 212 G HA3 0.237 4.197 3.960 0.001 0.000 0.276 212 G C 0.915 175.874 174.900 0.099 0.000 1.390 212 G CA 0.744 45.793 45.100 -0.084 0.000 1.050 212 G HN 0.598 nan 8.290 nan 0.000 0.519 213 T N -3.599 111.014 114.554 0.099 0.000 3.014 213 T HA 0.249 4.599 4.350 0.001 0.000 0.250 213 T C 0.239 175.017 174.700 0.130 0.000 1.060 213 T CA -0.086 62.127 62.100 0.188 0.000 1.040 213 T CB -0.026 68.926 68.868 0.139 0.000 0.971 213 T HN 0.173 nan 8.240 nan 0.000 0.497 214 F N 3.965 123.812 119.950 -0.173 0.000 2.420 214 F HA 0.579 5.106 4.527 0.001 0.000 0.342 214 F C 0.516 176.091 175.800 -0.376 0.000 1.113 214 F CA -1.690 56.035 58.000 -0.458 0.000 1.059 214 F CB 1.645 40.383 39.000 -0.437 0.000 1.128 214 F HN 0.138 nan 8.300 nan 0.000 0.475 215 N N 1.845 119.792 118.700 -1.255 0.000 2.145 215 N HA 0.086 4.827 4.740 0.001 0.000 0.219 215 N C -0.097 174.792 175.510 -1.035 0.000 1.266 215 N CA 0.109 52.585 53.050 -0.957 0.000 0.902 215 N CB -0.182 37.762 38.487 -0.905 0.000 1.078 215 N HN 0.532 nan 8.380 nan 0.000 0.513 216 N N 0.020 117.705 118.700 -1.692 0.000 2.708 216 N HA -0.246 4.495 4.740 0.001 0.000 0.249 216 N C -0.981 174.321 175.510 -0.347 0.000 1.097 216 N CA 0.738 53.227 53.050 -0.935 0.000 0.710 216 N CB -1.622 36.543 38.487 -0.536 0.000 1.032 216 N HN 0.395 nan 8.380 nan 0.000 0.551 217 F N -2.760 116.986 119.950 -0.341 0.000 3.006 217 F HA -0.280 4.247 4.527 0.001 0.000 0.289 217 F C 0.614 176.324 175.800 -0.150 0.000 0.772 217 F CA 1.133 59.024 58.000 -0.182 0.000 1.162 217 F CB -1.661 37.290 39.000 -0.082 0.000 1.382 217 F HN 0.366 nan 8.300 nan 0.000 0.406 218 D N 0.780 121.147 120.400 -0.054 0.000 2.392 218 D HA 0.381 5.022 4.640 0.001 0.000 0.228 218 D C -1.760 174.535 176.300 -0.008 0.000 1.074 218 D CA -2.321 51.665 54.000 -0.024 0.000 0.838 218 D CB 1.400 42.171 40.800 -0.048 0.000 1.067 218 D HN -0.143 nan 8.370 nan 0.000 0.511 219 P HA 0.082 nan 4.420 nan 0.000 0.242 219 P C -0.045 177.308 177.300 0.087 0.000 1.197 219 P CA 0.585 63.730 63.100 0.076 0.000 0.765 219 P CB 0.233 31.958 31.700 0.043 0.000 0.936 220 N N -1.430 117.308 118.700 0.063 0.000 2.205 220 N HA 0.019 4.760 4.740 0.001 0.000 0.201 220 N C 0.118 175.683 175.510 0.093 0.000 1.128 220 N CA -0.132 52.959 53.050 0.067 0.000 0.867 220 N CB 0.148 38.661 38.487 0.042 0.000 0.996 220 N HN 0.045 nan 8.380 nan 0.000 0.503 221 S N 0.067 115.821 115.700 0.090 0.000 2.585 221 S HA 0.328 4.799 4.470 0.001 0.000 0.273 221 S C -0.491 174.236 174.600 0.211 0.000 1.339 221 S CA -0.505 57.751 58.200 0.093 0.000 1.028 221 S CB 0.806 63.995 63.200 -0.019 0.000 0.906 221 S HN 0.169 nan 8.310 nan 0.000 0.528 222 F N 0.505 120.472 119.950 0.027 0.000 2.591 222 F HA 0.669 5.196 4.527 0.001 0.000 0.309 222 F C -0.368 175.454 175.800 0.038 0.000 1.098 222 F CA -0.092 57.930 58.000 0.037 0.000 0.937 222 F CB 2.148 41.161 39.000 0.022 0.000 1.250 222 F HN 0.911 nan 8.300 nan 0.000 0.447 223 T N 3.110 117.082 114.554 -0.970 0.000 2.840 223 T HA 0.336 4.686 4.350 0.001 0.000 0.317 223 T C -0.360 173.830 174.700 -0.849 0.000 1.401 223 T CA -0.394 61.309 62.100 -0.662 0.000 1.028 223 T CB 1.653 70.378 68.868 -0.238 0.000 1.317 223 T HN 0.652 nan 8.240 nan 0.000 0.495 224 E N 0.749 120.695 120.200 -0.423 0.000 2.447 224 E HA 0.293 4.643 4.350 0.001 0.000 0.195 224 E C 0.394 176.876 176.600 -0.197 0.000 1.028 224 E CA 0.070 56.317 56.400 -0.255 0.000 0.876 224 E CB 0.346 29.992 29.700 -0.090 0.000 0.885 224 E HN 0.361 nan 8.360 nan 0.000 0.500 225 S N 1.466 117.072 115.700 -0.157 0.000 2.549 225 S HA 0.269 4.739 4.470 0.001 0.000 0.279 225 S C 0.055 174.588 174.600 -0.111 0.000 1.321 225 S CA -0.340 57.799 58.200 -0.102 0.000 1.054 225 S CB 0.458 63.639 63.200 -0.032 0.000 0.899 225 S HN 0.111 nan 8.310 nan 0.000 0.497 226 R N 2.619 123.047 120.500 -0.121 0.000 2.310 226 R HA 0.380 4.720 4.340 0.001 0.000 0.324 226 R C 0.671 176.871 176.300 -0.166 0.000 0.955 226 R CA -0.332 55.681 56.100 -0.145 0.000 0.830 226 R CB 0.617 30.792 30.300 -0.208 0.000 1.154 226 R HN 0.726 nan 8.270 nan 0.000 0.458 227 I N -2.757 117.733 120.570 -0.134 0.000 4.018 227 I HA 0.284 4.454 4.170 0.001 0.000 0.337 227 I C -0.464 175.583 176.117 -0.116 0.000 1.327 227 I CA -0.057 61.219 61.300 -0.041 0.000 1.100 227 I CB 0.565 38.613 38.000 0.079 0.000 1.025 227 I HN 0.203 nan 8.210 nan 0.000 0.396 228 D N 2.544 122.788 120.400 -0.260 0.000 2.344 228 D HA 0.428 5.068 4.640 0.001 0.000 0.239 228 D C -0.649 175.447 176.300 -0.339 0.000 1.064 228 D CA -0.127 53.806 54.000 -0.110 0.000 0.829 228 D CB 1.318 42.143 40.800 0.041 0.000 1.129 228 D HN 0.258 nan 8.370 nan 0.000 0.506 229 H N 1.137 120.294 119.070 0.146 0.000 2.821 229 H HA 0.494 5.051 4.556 0.001 0.000 0.373 229 H C -0.275 174.919 175.328 -0.223 0.000 1.165 229 H CA -0.650 55.265 56.048 -0.221 0.000 1.154 229 H CB 2.466 31.721 29.762 -0.845 0.000 1.765 229 H HN 0.249 nan 8.280 nan 0.000 0.549 230 I N 2.963 123.404 120.570 -0.214 0.000 2.420 230 I HA 0.167 4.337 4.170 0.001 0.000 0.282 230 I C -0.895 175.048 176.117 -0.290 0.000 1.019 230 I CA -0.388 60.809 61.300 -0.171 0.000 1.130 230 I CB 0.564 38.532 38.000 -0.053 0.000 1.262 230 I HN 0.194 nan 8.210 nan 0.000 0.454 231 F N 6.172 126.096 119.950 -0.044 0.000 2.399 231 F HA 0.628 5.156 4.527 0.001 0.000 0.334 231 F C 0.344 176.118 175.800 -0.043 0.000 1.097 231 F CA -0.779 57.171 58.000 -0.083 0.000 1.076 231 F CB 1.779 40.651 39.000 -0.213 0.000 1.162 231 F HN 0.140 nan 8.300 nan 0.000 0.495 232 V N -1.214 118.821 119.914 0.203 0.000 3.007 232 V HA 0.641 4.761 4.120 0.001 0.000 0.311 232 V C -0.237 176.041 176.094 0.307 0.000 1.120 232 V CA -1.166 61.256 62.300 0.202 0.000 0.980 232 V CB 1.362 33.240 31.823 0.092 0.000 1.033 232 V HN 0.646 nan 8.190 nan 0.000 0.429 233 S N 3.643 119.608 115.700 0.442 0.000 2.563 233 S HA 0.200 4.670 4.470 0.001 0.000 0.284 233 S C -1.703 173.090 174.600 0.322 0.000 1.331 233 S CA 0.113 58.522 58.200 0.348 0.000 1.047 233 S CB 0.797 64.200 63.200 0.337 0.000 0.859 233 S HN 0.861 nan 8.310 nan 0.000 0.514 234 P HA -0.090 nan 4.420 nan 0.000 0.221 234 P C 1.369 178.736 177.300 0.112 0.000 1.145 234 P CA 0.899 64.082 63.100 0.138 0.000 0.795 234 P CB -0.132 31.616 31.700 0.080 0.000 0.775 235 S N -2.154 113.605 115.700 0.099 0.000 2.474 235 S HA -0.070 4.400 4.470 0.001 0.000 0.235 235 S C 0.611 175.159 174.600 -0.086 0.000 0.997 235 S CA 0.299 58.484 58.200 -0.024 0.000 0.949 235 S CB -1.198 62.027 63.200 0.042 0.000 0.766 235 S HN -0.067 nan 8.310 nan 0.000 0.517 236 F N 2.841 122.897 119.950 0.177 0.000 2.443 236 F HA 0.344 4.872 4.527 0.001 0.000 0.353 236 F C 0.979 176.863 175.800 0.140 0.000 1.101 236 F CA -0.723 57.387 58.000 0.183 0.000 1.226 236 F CB 0.326 39.452 39.000 0.211 0.000 1.140 236 F HN 0.185 nan 8.300 nan 0.000 0.557 237 H N 3.383 122.573 119.070 0.200 0.000 2.723 237 H HA 0.346 4.902 4.556 0.001 0.000 0.294 237 H C -1.029 174.385 175.328 0.143 0.000 1.079 237 H CA -0.859 55.257 56.048 0.114 0.000 1.411 237 H CB 0.436 30.222 29.762 0.041 0.000 1.439 237 H HN 0.294 nan 8.280 nan 0.000 0.474 238 V N 8.188 128.323 119.914 0.368 0.000 2.353 238 V HA 0.087 4.207 4.120 0.001 0.000 0.264 238 V C 1.395 177.531 176.094 0.069 0.000 1.049 238 V CA -0.316 62.081 62.300 0.163 0.000 0.896 238 V CB 0.706 32.625 31.823 0.159 0.000 1.025 238 V HN 0.801 nan 8.190 nan 0.000 0.475 239 K N 3.320 123.667 120.400 -0.089 0.000 2.076 239 K HA 0.112 4.433 4.320 0.001 0.000 0.204 239 K C 0.966 177.592 176.600 0.043 0.000 1.051 239 K CA 0.800 57.011 56.287 -0.126 0.000 0.949 239 K CB 0.337 32.731 32.500 -0.177 0.000 0.726 239 K HN 0.526 nan 8.250 nan 0.000 0.443 240 R N -0.434 120.115 120.500 0.082 0.000 2.604 240 R HA 0.145 4.485 4.340 0.001 0.000 0.261 240 R C -2.222 174.194 176.300 0.193 0.000 1.080 240 R CA -0.682 55.519 56.100 0.168 0.000 0.917 240 R CB 1.191 31.577 30.300 0.143 0.000 1.252 240 R HN -0.039 nan 8.270 nan 0.000 0.456 241 Y N 1.822 122.176 120.300 0.090 0.000 2.409 241 Y HA 0.759 5.309 4.550 0.001 0.000 0.343 241 Y C -0.911 175.060 175.900 0.118 0.000 0.973 241 Y CA -0.416 57.724 58.100 0.066 0.000 1.064 241 Y CB 2.397 40.869 38.460 0.020 0.000 1.207 241 Y HN 0.708 nan 8.280 nan 0.000 0.452 242 G N 3.872 112.476 108.800 -0.326 0.000 2.682 242 G HA2 0.547 4.508 3.960 0.001 0.000 0.300 242 G HA3 0.547 4.508 3.960 0.001 0.000 0.300 242 G C -2.241 172.409 174.900 -0.417 0.000 1.391 242 G CA -0.796 44.224 45.100 -0.133 0.000 0.990 242 G HN 0.598 nan 8.290 nan 0.000 0.501 243 V N 2.578 122.330 119.914 -0.271 0.000 2.370 243 V HA 0.389 4.510 4.120 0.001 0.000 0.283 243 V C 0.048 175.971 176.094 -0.286 0.000 1.023 243 V CA -0.564 61.578 62.300 -0.265 0.000 0.857 243 V CB 1.242 32.964 31.823 -0.168 0.000 0.985 243 V HN 0.575 nan 8.190 nan 0.000 0.443 244 L N 5.111 126.185 121.223 -0.247 0.000 2.255 244 L HA 0.370 4.710 4.340 0.001 0.000 0.289 244 L C 1.219 177.938 176.870 -0.251 0.000 1.046 244 L CA -0.228 54.468 54.840 -0.240 0.000 0.816 244 L CB 1.207 43.060 42.059 -0.343 0.000 1.197 244 L HN 0.807 nan 8.230 nan 0.000 0.427 245 T N -3.061 111.304 114.554 -0.316 0.000 3.163 245 T HA 0.096 4.446 4.350 0.001 0.000 0.252 245 T C 0.328 175.008 174.700 -0.033 0.000 1.056 245 T CA -0.700 61.133 62.100 -0.445 0.000 0.947 245 T CB -0.552 67.987 68.868 -0.550 0.000 1.016 245 T HN 0.420 nan 8.240 nan 0.000 0.554 246 D N 3.584 124.012 120.400 0.047 0.000 2.571 246 D HA 0.247 4.887 4.640 0.001 0.000 0.231 246 D C 0.598 176.999 176.300 0.168 0.000 1.133 246 D CA 0.825 54.890 54.000 0.109 0.000 0.862 246 D CB 0.547 41.429 40.800 0.137 0.000 1.179 246 D HN 0.572 nan 8.370 nan 0.000 0.474 247 T N -1.070 113.564 114.554 0.134 0.000 2.906 247 T HA 0.625 4.976 4.350 0.001 0.000 0.295 247 T C -0.523 174.261 174.700 0.141 0.000 1.061 247 T CA -1.078 61.110 62.100 0.146 0.000 1.000 247 T CB 0.998 69.911 68.868 0.075 0.000 1.103 247 T HN 0.411 nan 8.240 nan 0.000 0.486 248 Y N 0.140 120.457 120.300 0.029 0.000 2.654 248 Y HA 0.912 5.462 4.550 0.001 0.000 0.328 248 Y C -0.187 175.712 175.900 -0.002 0.000 1.174 248 Y CA -1.547 56.548 58.100 -0.008 0.000 1.293 248 Y CB 1.150 39.595 38.460 -0.024 0.000 1.464 248 Y HN 0.490 nan 8.280 nan 0.000 0.559 249 R N 0.794 121.283 120.500 -0.018 0.000 2.750 249 R HA 0.591 4.932 4.340 0.001 0.000 0.281 249 R C -1.137 175.180 176.300 0.028 0.000 0.972 249 R CA -0.683 55.361 56.100 -0.093 0.000 0.912 249 R CB 1.767 32.029 30.300 -0.063 0.000 1.187 249 R HN 1.051 nan 8.270 nan 0.000 0.464 250 S N -0.672 115.038 115.700 0.016 0.000 2.806 250 S HA 0.652 5.123 4.470 0.001 0.000 0.306 250 S C -0.691 173.992 174.600 0.138 0.000 1.167 250 S CA -0.740 57.521 58.200 0.102 0.000 0.847 250 S CB 1.572 64.798 63.200 0.043 0.000 1.216 250 S HN 0.164 nan 8.310 nan 0.000 0.532 251 V N 1.325 121.280 119.914 0.068 0.000 2.417 251 V HA 0.610 4.730 4.120 0.001 0.000 0.291 251 V C 0.157 176.220 176.094 -0.052 0.000 1.024 251 V CA -0.701 61.579 62.300 -0.034 0.000 0.861 251 V CB 1.278 33.051 31.823 -0.084 0.000 0.985 251 V HN 0.920 nan 8.190 nan 0.000 0.436 252 R N 3.215 123.670 120.500 -0.075 0.000 2.598 252 R HA 0.696 5.036 4.340 0.001 0.000 0.279 252 R C -0.617 175.640 176.300 -0.071 0.000 0.984 252 R CA -0.439 55.626 56.100 -0.059 0.000 0.999 252 R CB 1.492 31.765 30.300 -0.046 0.000 1.114 252 R HN 0.887 nan 8.270 nan 0.000 0.493 253 E N 2.464 122.633 120.200 -0.052 0.000 2.335 253 E HA 0.235 4.585 4.350 0.001 0.000 0.280 253 E C -1.813 174.766 176.600 -0.034 0.000 0.918 253 E CA -0.817 55.554 56.400 -0.049 0.000 0.765 253 E CB 1.456 31.127 29.700 -0.049 0.000 1.218 253 E HN 0.577 nan 8.360 nan 0.000 0.425 271 A N 1.828 124.539 122.820 -0.182 0.000 2.566 271 A HA 0.600 4.921 4.320 0.001 0.000 0.297 271 A C -1.893 175.579 177.584 -0.186 0.000 1.059 271 A CA -0.725 51.207 52.037 -0.174 0.000 0.691 271 A CB 0.670 19.629 19.000 -0.069 0.000 1.282 271 A HN 0.559 nan 8.150 nan 0.000 0.401 272 Y N 1.235 121.522 120.300 -0.022 0.000 2.397 272 Y HA 0.425 4.976 4.550 0.001 0.000 0.335 272 Y C 1.138 177.014 175.900 -0.040 0.000 1.213 272 Y CA 1.028 59.110 58.100 -0.030 0.000 1.391 272 Y CB 0.904 39.349 38.460 -0.026 0.000 1.293 272 Y HN 0.762 nan 8.280 nan 0.000 0.557 273 E N 0.753 121.024 120.200 0.118 0.000 2.356 273 E HA 0.761 5.112 4.350 0.001 0.000 0.275 273 E C -1.673 174.902 176.600 -0.042 0.000 0.904 273 E CA -1.438 54.975 56.400 0.023 0.000 0.757 273 E CB 1.626 31.320 29.700 -0.010 0.000 1.232 273 E HN 0.607 nan 8.360 nan 0.000 0.442 274 A N 2.555 125.340 122.820 -0.058 0.000 2.425 274 A HA 0.472 4.792 4.320 0.001 0.000 0.249 274 A C -0.297 177.175 177.584 -0.187 0.000 1.084 274 A CA -0.388 51.582 52.037 -0.111 0.000 0.781 274 A CB 0.315 19.287 19.000 -0.046 0.000 1.019 274 A HN 0.497 nan 8.150 nan 0.000 0.490 275 R N 0.861 121.146 120.500 -0.359 0.000 2.621 275 R HA 0.450 4.790 4.340 0.001 0.000 0.284 275 R C -0.628 175.540 176.300 -0.220 0.000 0.998 275 R CA -0.344 55.492 56.100 -0.441 0.000 0.895 275 R CB 1.775 31.424 30.300 -1.085 0.000 1.195 275 R HN 0.896 nan 8.270 nan 0.000 0.450 276 T N -0.726 113.877 114.554 0.082 0.000 2.856 276 T HA 0.287 4.638 4.350 0.001 0.000 0.292 276 T C -1.845 173.122 174.700 0.444 0.000 0.980 276 T CA -1.664 60.578 62.100 0.238 0.000 1.091 276 T CB 1.609 70.541 68.868 0.108 0.000 0.936 276 T HN 0.167 nan 8.240 nan 0.000 0.503 277 P HA 0.042 nan 4.420 nan 0.000 0.220 277 P C 0.394 177.920 177.300 0.376 0.000 1.148 277 P CA 0.682 64.032 63.100 0.417 0.000 0.803 277 P CB 0.284 32.184 31.700 0.333 0.000 0.782 278 S N -1.615 114.274 115.700 0.315 0.000 2.705 278 S HA 0.269 4.739 4.470 0.001 0.000 0.280 278 S C -0.657 173.728 174.600 -0.359 0.000 1.174 278 S CA -0.567 57.711 58.200 0.130 0.000 0.823 278 S CB 0.572 63.783 63.200 0.017 0.000 1.162 278 S HN -0.057 nan 8.310 nan 0.000 0.487 279 D N 0.189 120.085 120.400 -0.841 0.000 2.319 279 D HA 0.177 4.818 4.640 0.001 0.000 0.230 279 D C 0.109 176.026 176.300 -0.639 0.000 1.094 279 D CA 0.431 53.769 54.000 -1.105 0.000 0.856 279 D CB -0.368 39.623 40.800 -1.347 0.000 0.915 279 D HN 0.430 nan 8.370 nan 0.000 0.517 280 H N -1.160 117.701 119.070 -0.349 0.000 2.834 280 H HA 0.522 5.079 4.556 0.001 0.000 0.369 280 H C -0.882 174.312 175.328 -0.223 0.000 1.174 280 H CA -0.788 55.139 56.048 -0.203 0.000 1.165 280 H CB 1.075 30.869 29.762 0.054 0.000 1.820 280 H HN -0.199 nan 8.280 nan 0.000 0.558 281 F N 1.568 121.608 119.950 0.150 0.000 2.397 281 F HA 0.367 4.895 4.527 0.001 0.000 0.331 281 F C -1.963 173.787 175.800 -0.084 0.000 1.090 281 F CA -2.698 55.317 58.000 0.024 0.000 1.065 281 F CB 0.493 39.459 39.000 -0.056 0.000 1.184 281 F HN 0.344 nan 8.300 nan 0.000 0.499 282 P HA 0.158 nan 4.420 nan 0.000 0.271 282 P C -0.885 176.267 177.300 -0.247 0.000 1.216 282 P CA -0.174 62.626 63.100 -0.500 0.000 0.776 282 P CB 0.800 32.006 31.700 -0.822 0.000 0.881 283 V N 3.858 123.633 119.914 -0.232 0.000 2.370 283 V HA 0.345 4.465 4.120 0.001 0.000 0.283 283 V C 0.395 176.266 176.094 -0.371 0.000 1.023 283 V CA -0.340 61.773 62.300 -0.311 0.000 0.857 283 V CB 0.992 32.688 31.823 -0.213 0.000 0.985 283 V HN 0.487 nan 8.190 nan 0.000 0.443 284 K N 4.390 124.552 120.400 -0.397 0.000 2.323 284 K HA 0.779 5.099 4.320 0.001 0.000 0.259 284 K C -1.812 174.654 176.600 -0.225 0.000 0.947 284 K CA -0.481 55.615 56.287 -0.318 0.000 0.819 284 K CB 2.074 34.484 32.500 -0.149 0.000 1.109 284 K HN 0.456 nan 8.250 nan 0.000 0.429 285 V N 3.733 123.562 119.914 -0.141 0.000 2.638 285 V HA 0.276 4.396 4.120 0.001 0.000 0.306 285 V C -1.051 175.031 176.094 -0.020 0.000 1.052 285 V CA -0.850 61.423 62.300 -0.046 0.000 0.885 285 V CB 1.835 33.648 31.823 -0.017 0.000 0.999 285 V HN 0.857 nan 8.190 nan 0.000 0.424 286 E N 4.986 125.190 120.200 0.008 0.000 2.134 286 E HA 0.641 4.991 4.350 0.001 0.000 0.278 286 E C -1.133 175.459 176.600 -0.014 0.000 0.959 286 E CA -0.320 56.083 56.400 0.004 0.000 0.783 286 E CB 1.716 31.422 29.700 0.009 0.000 1.095 286 E HN 0.486 nan 8.360 nan 0.000 0.399 287 L N 2.381 123.594 121.223 -0.016 0.000 2.322 287 L HA 0.693 5.033 4.340 0.001 0.000 0.269 287 L C -0.631 176.274 176.870 0.059 0.000 1.012 287 L CA -1.267 53.578 54.840 0.009 0.000 0.815 287 L CB 1.679 43.682 42.059 -0.092 0.000 1.295 287 L HN 0.250 nan 8.230 nan 0.000 0.438 288 V N 1.145 121.134 119.914 0.124 0.000 2.760 288 V HA 0.382 4.502 4.120 0.001 0.000 0.309 288 V C -1.253 174.977 176.094 0.227 0.000 1.077 288 V CA -0.523 61.850 62.300 0.122 0.000 0.910 288 V CB 2.235 34.069 31.823 0.017 0.000 1.008 288 V HN 0.464 nan 8.190 nan 0.000 0.424 289 F N 3.845 123.757 119.950 -0.063 0.000 2.375 289 F HA 0.708 5.235 4.527 0.001 0.000 0.361 289 F C -0.476 175.214 175.800 -0.184 0.000 1.117 289 F CA -0.183 57.677 58.000 -0.233 0.000 1.037 289 F CB 1.101 39.660 39.000 -0.734 0.000 1.192 289 F HN 0.545 nan 8.300 nan 0.000 0.452 290 D N 6.502 126.677 120.400 -0.375 0.000 2.386 290 D HA 0.199 4.840 4.640 0.001 0.000 0.247 290 D C 0.603 176.744 176.300 -0.266 0.000 1.336 290 D CA -0.261 53.628 54.000 -0.185 0.000 0.976 290 D CB 1.111 41.872 40.800 -0.064 0.000 1.257 290 D HN 0.602 nan 8.370 nan 0.000 0.570 291 L N 2.313 123.426 121.223 -0.183 0.000 2.131 291 L HA -0.076 4.265 4.340 0.001 0.000 0.210 291 L C 1.456 178.276 176.870 -0.084 0.000 1.092 291 L CA 1.061 55.821 54.840 -0.134 0.000 0.759 291 L CB -0.254 41.812 42.059 0.012 0.000 0.903 291 L HN 0.515 nan 8.230 nan 0.000 0.435 292 E N 0.000 120.170 120.200 -0.051 0.000 2.725 292 E HA 0.000 4.350 4.350 0.001 0.000 0.291 292 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 292 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 292 E HN 0.000 nan 8.360 nan 0.000 0.440