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 2bi7_1_A DATA FIRST_RESID 2 DATA SEQUENCE KSKKILIVGA GFSGAVIGRQ LAEKGHQVHI IDQRDHIGGN SYDARDSETN DATA SEQUENCE VMVHVYGPHI FHTDNETVWN YVNKHAEMMP YVNRVKATVN GQVFSLPINL DATA SEQUENCE HTINQFFSKT CSPDEARALI AEKGDSTIAD PQTFEEEALR FIGKELYEAF DATA SEQUENCE FKGYTIKQWG MQPSELPASI LKRLPVRFNY DDNYFNHKFQ GMPKCGYTQM DATA SEQUENCE IKSILNHENI KVDLQREFIV EERTHYDHVF YSGPLDAFYG YQYGRLGYRT DATA SEQUENCE LDFKKFTYQG DYQGCAVMNY CSVDVPYTRI TEHKYFSPWE QHDGSVCYKE DATA SEQUENCE YSRACEENDI PYYPIRQMGE MALLEKYLSL AENETNITFV GRLGTYRYLD DATA SEQUENCE MDVTIAEALK TAEVYLNSLT ENQPMPVFTV SVR 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 0.000 176.696 176.600 0.159 0.000 0.988 2 K CA 0.000 56.343 56.287 0.094 0.000 0.838 2 K CB 0.000 nan 32.500 nan 0.000 1.064 3 S N 3.137 118.918 115.700 0.134 0.000 2.416 3 S HA 0.417 4.895 4.470 0.014 0.000 0.287 3 S C -0.172 174.602 174.600 0.290 0.000 1.139 3 S CA -0.449 57.866 58.200 0.191 0.000 1.058 3 S CB 0.020 63.273 63.200 0.087 0.000 0.967 3 S HN 0.449 nan 8.310 nan 0.000 0.495 4 K N 3.804 124.513 120.400 0.515 0.000 2.154 4 K HA 0.301 4.629 4.320 0.014 0.000 0.264 4 K C -0.285 176.475 176.600 0.267 0.000 1.008 4 K CA -0.363 56.102 56.287 0.298 0.000 0.937 4 K CB 0.761 33.376 32.500 0.192 0.000 1.002 4 K HN 0.569 nan 8.250 nan 0.000 0.469 5 K N 2.237 122.774 120.400 0.228 0.000 2.263 5 K HA 0.352 4.681 4.320 0.014 0.000 0.272 5 K C -0.369 176.459 176.600 0.379 0.000 1.033 5 K CA -0.413 56.038 56.287 0.273 0.000 0.884 5 K CB 0.736 33.343 32.500 0.179 0.000 1.107 5 K HN 0.285 nan 8.250 nan 0.000 0.460 6 I N 4.420 125.198 120.570 0.347 0.000 2.378 6 I HA 0.269 4.448 4.170 0.014 0.000 0.291 6 I C -0.607 175.539 176.117 0.047 0.000 0.992 6 I CA -1.025 60.395 61.300 0.200 0.000 1.154 6 I CB 1.193 39.276 38.000 0.139 0.000 1.315 6 I HN 0.453 nan 8.210 nan 0.000 0.448 7 L N 8.061 129.096 121.223 -0.314 0.000 2.282 7 L HA 0.585 4.934 4.340 0.014 0.000 0.288 7 L C -0.657 176.035 176.870 -0.296 0.000 1.033 7 L CA 0.034 54.494 54.840 -0.633 0.000 0.807 7 L CB 0.856 42.153 42.059 -1.270 0.000 1.209 7 L HN 0.371 nan 8.230 nan 0.000 0.423 8 I N 5.944 126.377 120.570 -0.229 0.000 2.389 8 I HA 0.317 4.496 4.170 0.014 0.000 0.288 8 I C -0.758 175.216 176.117 -0.238 0.000 0.999 8 I CA -0.925 60.280 61.300 -0.158 0.000 1.129 8 I CB 1.911 39.854 38.000 -0.095 0.000 1.288 8 I HN 0.221 nan 8.210 nan 0.000 0.444 9 V N 5.692 125.428 119.914 -0.297 0.000 2.334 9 V HA 0.725 4.853 4.120 0.014 0.000 0.267 9 V C 0.506 176.391 176.094 -0.349 0.000 1.040 9 V CA -0.199 61.883 62.300 -0.363 0.000 0.866 9 V CB 0.429 31.906 31.823 -0.577 0.000 1.019 9 V HN 1.070 nan 8.190 nan 0.000 0.468 10 G N 4.156 112.800 108.800 -0.260 0.000 3.055 10 G HA2 0.313 4.281 3.960 0.014 0.000 0.685 10 G HA3 0.313 4.281 3.960 0.014 0.000 0.685 10 G C -0.217 174.575 174.900 -0.180 0.000 1.212 10 G CA -0.297 44.665 45.100 -0.230 0.000 0.822 10 G HN 1.296 nan 8.290 nan 0.000 0.610 11 A N 1.373 124.093 122.820 -0.166 0.000 2.713 11 A HA 0.774 5.102 4.320 0.014 0.000 0.296 11 A C 1.378 178.868 177.584 -0.158 0.000 1.255 11 A CA 1.145 53.097 52.037 -0.141 0.000 0.955 11 A CB -0.207 18.723 19.000 -0.118 0.000 1.149 11 A HN 2.082 nan 8.150 nan 0.000 0.538 12 G N -1.396 107.306 108.800 -0.163 0.000 2.508 12 G HA2 0.400 4.368 3.960 0.014 0.000 0.278 12 G HA3 0.400 4.368 3.960 0.014 0.000 0.278 12 G C 0.580 175.384 174.900 -0.160 0.000 1.389 12 G CA -0.523 44.467 45.100 -0.183 0.000 1.050 12 G HN 0.199 nan 8.290 nan 0.000 0.522 13 F N -0.244 119.673 119.950 -0.056 0.000 2.154 13 F HA -0.156 4.378 4.527 0.013 0.000 0.301 13 F C 3.195 178.953 175.800 -0.071 0.000 1.087 13 F CA 1.764 59.739 58.000 -0.041 0.000 1.274 13 F CB 0.008 38.999 39.000 -0.015 0.000 1.009 13 F HN 0.267 nan 8.300 nan 0.000 0.485 14 S N -0.197 115.554 115.700 0.085 0.000 2.348 14 S HA -0.152 4.326 4.470 0.014 0.000 0.221 14 S C 2.402 176.961 174.600 -0.070 0.000 1.033 14 S CA 1.342 59.539 58.200 -0.006 0.000 1.010 14 S CB -1.078 62.107 63.200 -0.024 0.000 0.891 14 S HN 0.509 nan 8.310 nan 0.000 0.442 15 G N 0.897 109.642 108.800 -0.091 0.000 2.408 15 G HA2 0.017 3.985 3.960 0.014 0.000 0.217 15 G HA3 0.017 3.985 3.960 0.014 0.000 0.217 15 G C 1.521 176.353 174.900 -0.113 0.000 1.150 15 G CA 0.900 45.926 45.100 -0.124 0.000 0.776 15 G HN 0.563 nan 8.290 nan 0.000 0.542 16 A N 0.129 122.898 122.820 -0.085 0.000 1.873 16 A HA 0.144 4.473 4.320 0.014 0.000 0.215 16 A C 2.588 180.148 177.584 -0.039 0.000 1.186 16 A CA 1.707 53.703 52.037 -0.068 0.000 0.616 16 A CB -0.591 18.358 19.000 -0.086 0.000 0.823 16 A HN 0.221 nan 8.150 nan 0.000 0.442 17 V N 0.295 120.205 119.914 -0.007 0.000 2.307 17 V HA -0.239 3.889 4.120 0.014 0.000 0.245 17 V C 2.432 178.467 176.094 -0.097 0.000 1.045 17 V CA 1.931 64.228 62.300 -0.006 0.000 1.024 17 V CB -0.692 31.106 31.823 -0.042 0.000 0.651 17 V HN 0.553 nan 8.190 nan 0.000 0.449 18 I N 0.715 121.180 120.570 -0.175 0.000 2.179 18 I HA -0.181 3.997 4.170 0.014 0.000 0.242 18 I C 2.660 178.623 176.117 -0.257 0.000 1.088 18 I CA 1.738 62.855 61.300 -0.306 0.000 1.357 18 I CB -1.078 36.607 38.000 -0.524 0.000 1.051 18 I HN 0.409 nan 8.210 nan 0.000 0.409 19 G N 0.884 109.571 108.800 -0.189 0.000 2.529 19 G HA2 -0.371 3.598 3.960 0.014 0.000 0.219 19 G HA3 -0.371 3.598 3.960 0.014 0.000 0.219 19 G C 1.718 176.565 174.900 -0.089 0.000 1.177 19 G CA 1.283 46.311 45.100 -0.119 0.000 0.773 19 G HN 0.204 nan 8.290 nan 0.000 0.573 20 R N 0.119 120.582 120.500 -0.061 0.000 2.073 20 R HA -0.047 4.301 4.340 0.014 0.000 0.234 20 R C 2.740 179.010 176.300 -0.051 0.000 1.134 20 R CA 1.637 57.713 56.100 -0.041 0.000 0.952 20 R CB -0.628 29.697 30.300 0.042 0.000 0.850 20 R HN 0.302 nan 8.270 nan 0.000 0.433 21 Q N 0.244 120.029 119.800 -0.024 0.000 2.096 21 Q HA -0.118 4.231 4.340 0.014 0.000 0.204 21 Q C 2.224 178.224 176.000 -0.000 0.000 0.982 21 Q CA 1.633 57.431 55.803 -0.008 0.000 0.850 21 Q CB -0.284 28.435 28.738 -0.032 0.000 0.901 21 Q HN 0.419 nan 8.270 nan 0.000 0.422 22 L N -0.305 120.913 121.223 -0.008 0.000 2.095 22 L HA -0.045 4.303 4.340 0.014 0.000 0.204 22 L C 2.442 179.371 176.870 0.099 0.000 1.080 22 L CA 0.825 55.741 54.840 0.127 0.000 0.759 22 L CB -0.736 41.369 42.059 0.078 0.000 0.914 22 L HN 0.087 nan 8.230 nan 0.000 0.439 23 A N 0.255 123.033 122.820 -0.071 0.000 1.948 23 A HA -0.241 4.087 4.320 0.014 0.000 0.220 23 A C 2.103 179.442 177.584 -0.409 0.000 1.177 23 A CA 1.770 53.651 52.037 -0.259 0.000 0.636 23 A CB -0.471 18.256 19.000 -0.455 0.000 0.815 23 A HN 0.468 nan 8.150 nan 0.000 0.449 24 E N -0.759 119.245 120.200 -0.326 0.000 2.418 24 E HA -0.060 4.298 4.350 0.014 0.000 0.197 24 E C 0.802 177.376 176.600 -0.043 0.000 1.026 24 E CA 0.439 56.754 56.400 -0.141 0.000 0.862 24 E CB 0.090 29.772 29.700 -0.030 0.000 0.799 24 E HN 0.317 nan 8.360 nan 0.000 0.518 25 K N -0.421 119.941 120.400 -0.062 0.000 2.437 25 K HA 0.119 4.447 4.320 0.014 0.000 0.205 25 K C 0.750 177.157 176.600 -0.321 0.000 1.026 25 K CA 0.413 56.636 56.287 -0.107 0.000 1.153 25 K CB 1.295 33.797 32.500 0.004 0.000 0.863 25 K HN 0.228 nan 8.250 nan 0.000 0.502 26 G N 1.552 110.215 108.800 -0.228 0.000 2.175 26 G HA2 -0.203 3.765 3.960 0.014 0.000 0.244 26 G HA3 -0.203 3.765 3.960 0.014 0.000 0.244 26 G C 0.002 174.774 174.900 -0.213 0.000 0.982 26 G CA -0.168 44.814 45.100 -0.198 0.000 0.641 26 G HN 0.391 nan 8.290 nan 0.000 0.527 27 H N 0.574 119.676 119.070 0.054 0.000 2.629 27 H HA 0.397 4.961 4.556 0.014 0.000 0.357 27 H C 0.581 175.954 175.328 0.077 0.000 1.121 27 H CA 0.231 56.329 56.048 0.084 0.000 1.406 27 H CB 0.602 30.436 29.762 0.120 0.000 1.456 27 H HN 0.408 nan 8.280 nan 0.000 0.579 28 Q N 1.693 121.633 119.800 0.233 0.000 2.406 28 Q HA 0.306 4.654 4.340 0.014 0.000 0.242 28 Q C -0.605 175.515 176.000 0.199 0.000 1.036 28 Q CA -0.447 55.460 55.803 0.173 0.000 0.904 28 Q CB 1.007 29.831 28.738 0.145 0.000 1.244 28 Q HN 0.263 nan 8.270 nan 0.000 0.478 29 V N 2.900 122.911 119.914 0.161 0.000 2.407 29 V HA 0.167 4.295 4.120 0.014 0.000 0.278 29 V C -0.320 175.892 176.094 0.197 0.000 1.037 29 V CA -0.551 61.841 62.300 0.152 0.000 0.900 29 V CB 0.951 32.820 31.823 0.077 0.000 0.983 29 V HN 0.723 nan 8.190 nan 0.000 0.459 30 H N 5.664 124.780 119.070 0.077 0.000 2.551 30 H HA 0.572 5.136 4.556 0.014 0.000 0.321 30 H C -1.002 174.310 175.328 -0.026 0.000 1.028 30 H CA -0.878 55.207 56.048 0.061 0.000 1.215 30 H CB 1.097 30.962 29.762 0.171 0.000 1.414 30 H HN 0.555 nan 8.280 nan 0.000 0.480 31 I N 8.046 128.663 120.570 0.078 0.000 2.362 31 I HA 0.221 4.399 4.170 0.014 0.000 0.289 31 I C 0.063 176.101 176.117 -0.133 0.000 0.994 31 I CA -0.751 60.500 61.300 -0.081 0.000 1.158 31 I CB 1.417 39.394 38.000 -0.039 0.000 1.315 31 I HN 0.487 nan 8.210 nan 0.000 0.451 32 I N 2.735 123.170 120.570 -0.225 0.000 2.562 32 I HA 0.674 4.853 4.170 0.014 0.000 0.301 32 I C -1.120 174.910 176.117 -0.145 0.000 1.003 32 I CA -0.413 60.780 61.300 -0.177 0.000 1.127 32 I CB 2.303 40.183 38.000 -0.200 0.000 1.304 32 I HN 0.422 nan 8.210 nan 0.000 0.446 33 D N 3.814 124.142 120.400 -0.120 0.000 2.964 33 D HA 0.122 4.770 4.640 0.014 0.000 0.234 33 D C 0.246 176.467 176.300 -0.131 0.000 1.223 33 D CA -0.364 53.549 54.000 -0.145 0.000 0.889 33 D CB 2.385 43.082 40.800 -0.172 0.000 1.609 33 D HN 0.864 nan 8.370 nan 0.000 0.523 34 Q N 1.939 121.662 119.800 -0.128 0.000 2.291 34 Q HA 0.014 4.362 4.340 0.014 0.000 0.205 34 Q C 0.406 176.322 176.000 -0.141 0.000 0.970 34 Q CA 0.532 56.273 55.803 -0.103 0.000 0.876 34 Q CB 0.323 29.015 28.738 -0.075 0.000 0.935 34 Q HN 0.179 nan 8.270 nan 0.000 0.455 35 R N 1.861 122.225 120.500 -0.227 0.000 2.637 35 R HA 0.011 4.359 4.340 0.014 0.000 0.269 35 R C 0.359 176.444 176.300 -0.358 0.000 1.089 35 R CA 0.311 56.198 56.100 -0.355 0.000 1.177 35 R CB 0.341 30.280 30.300 -0.601 0.000 1.091 35 R HN 0.304 nan 8.270 nan 0.000 0.540 36 D N 0.481 120.653 120.400 -0.380 0.000 2.319 36 D HA -0.044 4.604 4.640 0.014 0.000 0.230 36 D C -0.064 176.150 176.300 -0.143 0.000 1.094 36 D CA 0.395 54.288 54.000 -0.178 0.000 0.856 36 D CB 0.020 40.798 40.800 -0.036 0.000 0.915 36 D HN 0.594 nan 8.370 nan 0.000 0.517 37 H N -1.430 117.522 119.070 -0.196 0.000 3.017 37 H HA 0.390 4.954 4.556 0.013 0.000 0.346 37 H C 0.118 175.311 175.328 -0.224 0.000 1.286 37 H CA -1.161 54.740 56.048 -0.246 0.000 1.120 37 H CB 0.891 30.316 29.762 -0.561 0.000 1.860 37 H HN -0.020 nan 8.280 nan 0.000 0.542 38 I N -1.957 118.631 120.570 0.029 0.000 3.156 38 I HA 0.569 4.747 4.170 0.014 0.000 0.306 38 I C 1.183 177.348 176.117 0.081 0.000 1.048 38 I CA 0.269 61.570 61.300 0.001 0.000 1.207 38 I CB 0.787 38.791 38.000 0.006 0.000 1.456 38 I HN 0.959 nan 8.210 nan 0.000 0.616 39 G N 0.598 109.381 108.800 -0.028 0.000 2.232 39 G HA2 0.009 3.977 3.960 0.014 0.000 0.226 39 G HA3 0.009 3.977 3.960 0.014 0.000 0.226 39 G C 0.927 175.767 174.900 -0.100 0.000 0.996 39 G CA 0.115 45.180 45.100 -0.058 0.000 0.626 39 G HN 2.106 nan 8.290 nan 0.000 0.509 40 G N 0.604 109.348 108.800 -0.094 0.000 2.596 40 G HA2 -0.359 3.609 3.960 0.014 0.000 0.295 40 G HA3 -0.359 3.609 3.960 0.014 0.000 0.295 40 G C 0.716 175.489 174.900 -0.212 0.000 1.240 40 G CA 1.155 46.147 45.100 -0.179 0.000 0.985 40 G HN 1.551 nan 8.290 nan 0.000 0.555 41 N N 0.375 118.924 118.700 -0.252 0.000 2.520 41 N HA 0.063 4.811 4.740 0.014 0.000 0.185 41 N C 2.104 177.540 175.510 -0.122 0.000 1.068 41 N CA 1.626 54.536 53.050 -0.233 0.000 0.911 41 N CB -0.079 38.346 38.487 -0.103 0.000 0.961 41 N HN 0.367 nan 8.380 nan 0.000 0.446 42 S N -1.034 114.532 115.700 -0.223 0.000 2.548 42 S HA 0.003 4.481 4.470 0.014 0.000 0.215 42 S C -0.020 174.422 174.600 -0.263 0.000 0.976 42 S CA -0.439 57.437 58.200 -0.541 0.000 0.908 42 S CB -0.294 62.738 63.200 -0.281 0.000 0.781 42 S HN 0.431 nan 8.310 nan 0.000 0.519 43 Y N 4.672 124.915 120.300 -0.094 0.000 2.810 43 Y HA 0.123 4.681 4.550 0.013 0.000 0.332 43 Y C -0.148 175.722 175.900 -0.051 0.000 1.243 43 Y CA -0.489 57.608 58.100 -0.004 0.000 1.537 43 Y CB 0.073 38.629 38.460 0.160 0.000 1.265 43 Y HN 0.213 nan 8.280 nan 0.000 0.572 44 D N 4.072 124.097 120.400 -0.625 0.000 2.527 44 D HA 0.761 5.409 4.640 0.014 0.000 0.233 44 D C -1.599 174.169 176.300 -0.886 0.000 1.063 44 D CA -0.785 52.851 54.000 -0.608 0.000 0.880 44 D CB 1.713 42.376 40.800 -0.230 0.000 1.457 44 D HN 0.693 nan 8.370 nan 0.000 0.475 45 A N 0.733 123.188 122.820 -0.608 0.000 2.572 45 A HA 0.658 4.986 4.320 0.014 0.000 0.295 45 A C -0.725 176.704 177.584 -0.259 0.000 1.072 45 A CA -1.012 50.765 52.037 -0.434 0.000 0.691 45 A CB 1.446 20.206 19.000 -0.401 0.000 1.291 45 A HN 0.434 nan 8.150 nan 0.000 0.404 46 R N 1.132 121.525 120.500 -0.179 0.000 2.347 46 R HA 0.191 4.539 4.340 0.014 0.000 0.304 46 R C -0.890 175.327 176.300 -0.137 0.000 1.072 46 R CA -0.310 55.701 56.100 -0.148 0.000 0.980 46 R CB 0.737 30.980 30.300 -0.095 0.000 0.986 46 R HN 0.823 nan 8.270 nan 0.000 0.448 47 D N 1.159 121.461 120.400 -0.163 0.000 2.425 47 D HA -0.044 4.604 4.640 0.014 0.000 0.247 47 D C 1.067 177.313 176.300 -0.091 0.000 1.147 47 D CA 0.200 54.121 54.000 -0.131 0.000 0.879 47 D CB 1.072 41.776 40.800 -0.160 0.000 1.179 47 D HN 0.458 nan 8.370 nan 0.000 0.456 48 S N 3.130 118.795 115.700 -0.059 0.000 2.356 48 S HA -0.246 4.232 4.470 0.014 0.000 0.223 48 S C 1.722 176.303 174.600 -0.032 0.000 1.032 48 S CA 0.972 59.150 58.200 -0.037 0.000 1.005 48 S CB -0.448 62.739 63.200 -0.022 0.000 0.867 48 S HN 0.737 nan 8.310 nan 0.000 0.449 49 E N 1.484 121.664 120.200 -0.033 0.000 2.051 49 E HA -0.175 4.183 4.350 0.014 0.000 0.192 49 E C 2.032 178.615 176.600 -0.028 0.000 0.991 49 E CA 1.814 58.200 56.400 -0.024 0.000 0.799 49 E CB -0.266 29.422 29.700 -0.020 0.000 0.748 49 E HN 0.809 nan 8.360 nan 0.000 0.449 50 T N -2.665 111.856 114.554 -0.055 0.000 3.014 50 T HA 0.055 4.413 4.350 0.014 0.000 0.250 50 T C 0.888 175.538 174.700 -0.083 0.000 1.060 50 T CA 0.570 62.631 62.100 -0.065 0.000 1.040 50 T CB -0.051 68.749 68.868 -0.113 0.000 0.971 50 T HN 0.248 nan 8.240 nan 0.000 0.497 51 N N 0.197 118.837 118.700 -0.100 0.000 2.713 51 N HA -0.149 4.600 4.740 0.014 0.000 0.251 51 N C -0.584 174.725 175.510 -0.336 0.000 1.117 51 N CA 0.663 53.652 53.050 -0.101 0.000 0.770 51 N CB -1.959 36.561 38.487 0.054 0.000 1.137 51 N HN 0.459 nan 8.380 nan 0.000 0.566 52 V N 1.219 120.828 119.914 -0.508 0.000 2.572 52 V HA 0.111 4.239 4.120 0.014 0.000 0.291 52 V C 1.144 177.025 176.094 -0.355 0.000 1.039 52 V CA -0.082 61.826 62.300 -0.654 0.000 1.055 52 V CB 1.022 32.541 31.823 -0.508 0.000 0.969 52 V HN 0.322 nan 8.190 nan 0.000 0.482 53 M N 7.388 126.828 119.600 -0.268 0.000 2.350 53 M HA 0.207 4.695 4.480 0.014 0.000 0.338 53 M C -0.614 175.599 176.300 -0.146 0.000 1.559 53 M CA 0.628 55.839 55.300 -0.148 0.000 1.217 53 M CB 0.203 32.779 32.600 -0.039 0.000 1.808 53 M HN 0.398 nan 8.290 nan 0.000 0.458 54 V N 6.529 126.286 119.914 -0.261 0.000 2.407 54 V HA 0.213 4.341 4.120 0.014 0.000 0.278 54 V C 0.059 175.991 176.094 -0.270 0.000 1.037 54 V CA -0.582 61.396 62.300 -0.537 0.000 0.900 54 V CB 0.869 32.287 31.823 -0.676 0.000 0.983 54 V HN 0.674 nan 8.190 nan 0.000 0.459 55 H N 3.746 122.636 119.070 -0.299 0.000 3.157 55 H HA 0.118 4.682 4.556 0.013 0.000 0.260 55 H C 0.925 176.170 175.328 -0.138 0.000 1.232 55 H CA -0.635 55.367 56.048 -0.077 0.000 1.488 55 H CB 1.096 30.936 29.762 0.129 0.000 1.548 55 H HN 0.498 nan 8.280 nan 0.000 0.487 56 V N 3.158 123.012 119.914 -0.100 0.000 2.407 56 V HA -0.287 3.841 4.120 0.014 0.000 0.248 56 V C 0.762 176.713 176.094 -0.237 0.000 1.055 56 V CA 1.764 63.932 62.300 -0.220 0.000 1.049 56 V CB -0.372 31.248 31.823 -0.338 0.000 0.662 56 V HN 0.743 nan 8.190 nan 0.000 0.455 57 Y N -0.032 120.390 120.300 0.204 0.000 2.708 57 Y HA 0.572 5.129 4.550 0.013 0.000 0.287 57 Y C 0.963 177.067 175.900 0.339 0.000 1.145 57 Y CA 0.303 58.603 58.100 0.332 0.000 1.249 57 Y CB 0.340 39.035 38.460 0.391 0.000 1.152 57 Y HN 0.290 nan 8.280 nan 0.000 0.532 58 G N 0.309 109.200 108.800 0.152 0.000 2.570 58 G HA2 -0.122 3.846 3.960 0.014 0.000 0.686 58 G HA3 -0.122 3.846 3.960 0.014 0.000 0.686 58 G C -3.189 171.997 174.900 0.476 0.000 1.257 58 G CA -1.681 43.558 45.100 0.231 0.000 0.846 58 G HN -0.109 nan 8.290 nan 0.000 0.627 59 P HA 0.281 nan 4.420 nan 0.000 0.261 59 P C -0.475 176.958 177.300 0.220 0.000 1.183 59 P CA 0.544 63.813 63.100 0.282 0.000 0.761 59 P CB 0.206 32.103 31.700 0.329 0.000 0.785 60 H N 2.944 122.076 119.070 0.105 0.000 2.800 60 H HA 0.397 4.962 4.556 0.014 0.000 0.322 60 H C -0.253 175.069 175.328 -0.010 0.000 0.979 60 H CA -0.370 55.636 56.048 -0.070 0.000 1.277 60 H CB 0.585 30.109 29.762 -0.397 0.000 1.484 60 H HN 0.221 nan 8.280 nan 0.000 0.512 61 I N 3.842 124.475 120.570 0.105 0.000 2.362 61 I HA 0.138 4.316 4.170 0.014 0.000 0.289 61 I C -0.207 175.943 176.117 0.055 0.000 0.994 61 I CA -0.685 60.746 61.300 0.219 0.000 1.158 61 I CB 0.590 38.832 38.000 0.403 0.000 1.315 61 I HN 0.468 nan 8.210 nan 0.000 0.451 62 F N 7.443 127.462 119.950 0.114 0.000 2.420 62 F HA 0.388 4.923 4.527 0.014 0.000 0.352 62 F C 0.042 175.801 175.800 -0.068 0.000 1.108 62 F CA 0.253 58.232 58.000 -0.035 0.000 1.162 62 F CB 0.298 39.444 39.000 0.243 0.000 1.118 62 F HN 0.599 nan 8.300 nan 0.000 0.510 63 H N 1.379 120.149 119.070 -0.499 0.000 3.038 63 H HA 0.651 5.215 4.556 0.013 0.000 0.362 63 H C -1.106 173.855 175.328 -0.612 0.000 1.167 63 H CA -1.157 54.618 56.048 -0.455 0.000 1.197 63 H CB 1.685 30.995 29.762 -0.754 0.000 1.840 63 H HN 0.501 nan 8.280 nan 0.000 0.540 64 T N 0.525 115.064 114.554 -0.025 0.000 2.893 64 T HA 0.205 4.563 4.350 0.014 0.000 0.337 64 T C -0.946 173.995 174.700 0.400 0.000 1.587 64 T CA -0.621 61.586 62.100 0.179 0.000 1.066 64 T CB 1.374 70.329 68.868 0.145 0.000 1.414 64 T HN 0.765 nan 8.240 nan 0.000 0.488 65 D N 1.724 122.346 120.400 0.370 0.000 2.398 65 D HA 0.101 4.749 4.640 0.014 0.000 0.210 65 D C 0.143 176.644 176.300 0.335 0.000 1.094 65 D CA -0.056 54.115 54.000 0.285 0.000 0.839 65 D CB 0.409 41.291 40.800 0.137 0.000 0.963 65 D HN 0.347 nan 8.370 nan 0.000 0.506 66 N N 1.864 120.754 118.700 0.315 0.000 2.558 66 N HA -0.024 4.724 4.740 0.014 0.000 0.233 66 N C 0.852 176.490 175.510 0.214 0.000 1.038 66 N CA 0.052 53.239 53.050 0.228 0.000 0.934 66 N CB 1.255 39.832 38.487 0.150 0.000 1.175 66 N HN -0.026 nan 8.380 nan 0.000 0.512 67 E N 1.815 122.144 120.200 0.214 0.000 2.204 67 E HA -0.130 4.228 4.350 0.014 0.000 0.195 67 E C 0.674 177.309 176.600 0.058 0.000 0.990 67 E CA 1.261 57.690 56.400 0.048 0.000 0.821 67 E CB 0.408 30.213 29.700 0.175 0.000 0.750 67 E HN 0.562 nan 8.360 nan 0.000 0.477 68 T N -0.315 114.297 114.554 0.096 0.000 2.777 68 T HA -0.105 4.253 4.350 0.014 0.000 0.266 68 T C 1.825 176.596 174.700 0.119 0.000 1.040 68 T CA 1.208 63.362 62.100 0.090 0.000 1.141 68 T CB -0.079 68.832 68.868 0.072 0.000 0.868 68 T HN 0.031 nan 8.240 nan 0.000 0.444 69 V N 0.700 120.695 119.914 0.135 0.000 2.358 69 V HA -0.140 3.988 4.120 0.014 0.000 0.246 69 V C 2.031 178.288 176.094 0.272 0.000 1.047 69 V CA 1.284 63.697 62.300 0.189 0.000 1.035 69 V CB -0.688 31.243 31.823 0.179 0.000 0.658 69 V HN 0.665 nan 8.190 nan 0.000 0.452 70 W N 1.302 122.592 121.300 -0.017 0.000 2.318 70 W HA -0.259 4.409 4.660 0.013 0.000 0.313 70 W C 2.362 178.797 176.519 -0.140 0.000 1.221 70 W CA 2.041 59.293 57.345 -0.154 0.000 1.266 70 W CB -0.266 28.793 29.460 -0.669 0.000 1.150 70 W HN 0.348 nan 8.180 nan 0.000 0.496 71 N N -0.071 118.578 118.700 -0.086 0.000 2.120 71 N HA -0.236 4.512 4.740 0.014 0.000 0.188 71 N C 1.416 176.849 175.510 -0.128 0.000 1.024 71 N CA 1.788 54.744 53.050 -0.157 0.000 0.852 71 N CB -1.412 37.052 38.487 -0.037 0.000 1.003 71 N HN 0.292 nan 8.380 nan 0.000 0.424 72 Y N 2.114 122.354 120.300 -0.101 0.000 2.081 72 Y HA -0.256 4.302 4.550 0.013 0.000 0.280 72 Y C 2.372 178.244 175.900 -0.046 0.000 1.163 72 Y CA 1.990 60.071 58.100 -0.033 0.000 1.135 72 Y CB -0.464 38.015 38.460 0.032 0.000 0.970 72 Y HN -0.031 nan 8.280 nan 0.000 0.498 73 V N -1.351 118.538 119.914 -0.042 0.000 2.515 73 V HA -0.238 3.890 4.120 0.014 0.000 0.250 73 V C 1.784 177.640 176.094 -0.395 0.000 1.058 73 V CA 2.247 64.412 62.300 -0.225 0.000 1.064 73 V CB -0.849 30.714 31.823 -0.433 0.000 0.675 73 V HN 0.484 nan 8.190 nan 0.000 0.461 74 N N 0.785 119.164 118.700 -0.535 0.000 2.453 74 N HA -0.087 4.661 4.740 0.014 0.000 0.183 74 N C 1.701 176.973 175.510 -0.398 0.000 1.041 74 N CA 1.207 53.942 53.050 -0.526 0.000 0.900 74 N CB -0.134 37.977 38.487 -0.627 0.000 0.961 74 N HN 0.592 nan 8.380 nan 0.000 0.443 75 K N -0.134 120.010 120.400 -0.427 0.000 2.365 75 K HA -0.020 4.309 4.320 0.014 0.000 0.199 75 K C 0.702 176.901 176.600 -0.669 0.000 1.045 75 K CA 0.739 56.701 56.287 -0.541 0.000 0.962 75 K CB 0.191 32.280 32.500 -0.684 0.000 0.759 75 K HN 0.312 nan 8.250 nan 0.000 0.469 76 H N -1.948 116.938 119.070 -0.307 0.000 3.058 76 H HA 0.359 4.923 4.556 0.014 0.000 0.266 76 H C -0.431 174.775 175.328 -0.203 0.000 1.135 76 H CA 0.141 56.045 56.048 -0.240 0.000 1.174 76 H CB 1.375 30.989 29.762 -0.246 0.000 1.581 76 H HN 0.043 nan 8.280 nan 0.000 0.553 77 A N 0.871 123.592 122.820 -0.164 0.000 2.594 77 A HA 0.275 4.603 4.320 0.014 0.000 0.296 77 A C -1.012 176.424 177.584 -0.246 0.000 1.061 77 A CA -0.754 51.169 52.037 -0.191 0.000 0.689 77 A CB 1.791 20.667 19.000 -0.207 0.000 1.280 77 A HN 0.164 nan 8.150 nan 0.000 0.406 78 E N 2.424 122.489 120.200 -0.226 0.000 2.129 78 E HA 0.354 4.712 4.350 0.014 0.000 0.283 78 E C -0.589 175.843 176.600 -0.280 0.000 1.080 78 E CA -0.402 55.852 56.400 -0.243 0.000 0.867 78 E CB 0.301 29.870 29.700 -0.218 0.000 1.056 78 E HN 0.517 nan 8.360 nan 0.000 0.404 79 M N 4.846 124.276 119.600 -0.284 0.000 2.108 79 M HA 0.244 4.732 4.480 0.014 0.000 0.354 79 M C -0.414 175.812 176.300 -0.124 0.000 1.229 79 M CA -0.340 54.820 55.300 -0.233 0.000 1.081 79 M CB 0.996 33.383 32.600 -0.354 0.000 1.606 79 M HN 0.506 nan 8.290 nan 0.000 0.467 80 M N 5.093 124.603 119.600 -0.151 0.000 2.188 80 M HA 0.388 4.876 4.480 0.014 0.000 0.357 80 M C -2.096 174.299 176.300 0.158 0.000 1.204 80 M CA -2.678 52.523 55.300 -0.165 0.000 1.095 80 M CB 0.316 32.513 32.600 -0.673 0.000 1.604 80 M HN 0.181 nan 8.290 nan 0.000 0.464 81 P HA 0.011 nan 4.420 nan 0.000 0.262 81 P C -1.470 176.073 177.300 0.405 0.000 1.182 81 P CA 0.616 63.885 63.100 0.282 0.000 0.761 81 P CB 0.030 31.851 31.700 0.201 0.000 0.795 82 Y N 2.872 123.349 120.300 0.295 0.000 2.348 82 Y HA 0.402 4.960 4.550 0.013 0.000 0.321 82 Y C -1.691 174.403 175.900 0.323 0.000 1.163 82 Y CA -0.747 57.558 58.100 0.342 0.000 1.070 82 Y CB 1.402 40.120 38.460 0.430 0.000 1.250 82 Y HN 0.051 nan 8.280 nan 0.000 0.425 83 V N 6.672 126.454 119.914 -0.219 0.000 2.376 83 V HA 0.274 4.403 4.120 0.014 0.000 0.287 83 V C -0.127 175.838 176.094 -0.215 0.000 1.015 83 V CA -0.980 61.299 62.300 -0.035 0.000 0.834 83 V CB 1.405 33.246 31.823 0.031 0.000 1.001 83 V HN 0.844 nan 8.190 nan 0.000 0.428 84 N N 5.023 123.818 118.700 0.159 0.000 2.483 84 N HA 0.262 5.010 4.740 0.014 0.000 0.264 84 N C -0.514 175.083 175.510 0.145 0.000 1.197 84 N CA -0.238 52.988 53.050 0.294 0.000 0.927 84 N CB 0.723 39.642 38.487 0.720 0.000 1.065 84 N HN 0.604 nan 8.380 nan 0.000 0.461 85 R N 2.091 122.631 120.500 0.066 0.000 2.561 85 R HA 0.484 4.832 4.340 0.014 0.000 0.297 85 R C -1.106 175.178 176.300 -0.026 0.000 0.969 85 R CA -0.825 55.288 56.100 0.022 0.000 0.879 85 R CB 2.136 32.431 30.300 -0.008 0.000 1.178 85 R HN 0.222 nan 8.270 nan 0.000 0.445 86 V N 3.285 123.166 119.914 -0.055 0.000 2.628 86 V HA 0.451 4.579 4.120 0.014 0.000 0.306 86 V C -0.305 175.731 176.094 -0.097 0.000 1.045 86 V CA -0.933 61.287 62.300 -0.134 0.000 0.905 86 V CB 1.986 33.616 31.823 -0.322 0.000 0.997 86 V HN 0.563 nan 8.190 nan 0.000 0.436 87 K N 2.405 122.733 120.400 -0.120 0.000 2.221 87 K HA 0.903 5.231 4.320 0.014 0.000 0.243 87 K C -0.584 175.944 176.600 -0.120 0.000 0.968 87 K CA -0.578 55.644 56.287 -0.108 0.000 0.846 87 K CB 2.434 34.852 32.500 -0.138 0.000 1.141 87 K HN 0.799 nan 8.250 nan 0.000 0.434 88 A N 1.069 123.854 122.820 -0.058 0.000 2.398 88 A HA 0.548 4.876 4.320 0.014 0.000 0.301 88 A C -0.840 176.729 177.584 -0.026 0.000 1.041 88 A CA -0.580 51.424 52.037 -0.055 0.000 0.711 88 A CB 1.135 20.178 19.000 0.072 0.000 1.240 88 A HN 0.489 nan 8.150 nan 0.000 0.420 89 T N 1.618 116.040 114.554 -0.219 0.000 2.749 89 T HA 0.610 4.968 4.350 0.014 0.000 0.287 89 T C -0.810 173.868 174.700 -0.037 0.000 0.970 89 T CA -0.296 61.703 62.100 -0.170 0.000 0.980 89 T CB 0.909 69.568 68.868 -0.348 0.000 0.924 89 T HN 1.264 nan 8.240 nan 0.000 0.456 90 V N 4.337 124.280 119.914 0.048 0.000 3.108 90 V HA 0.335 4.463 4.120 0.014 0.000 0.287 90 V C -1.300 174.835 176.094 0.067 0.000 1.436 90 V CA -0.898 61.411 62.300 0.014 0.000 1.001 90 V CB 1.989 33.724 31.823 -0.146 0.000 1.141 90 V HN 0.891 nan 8.190 nan 0.000 0.443 91 N N 3.590 122.290 118.700 0.001 0.000 2.735 91 N HA -0.166 4.582 4.740 0.014 0.000 0.248 91 N C 0.921 176.418 175.510 -0.022 0.000 1.083 91 N CA 2.190 55.233 53.050 -0.013 0.000 0.703 91 N CB -1.341 37.132 38.487 -0.023 0.000 1.005 91 N HN 2.079 nan 8.380 nan 0.000 0.550 92 G N -1.303 107.483 108.800 -0.023 0.000 2.203 92 G HA2 -0.348 3.620 3.960 0.014 0.000 0.263 92 G HA3 -0.348 3.620 3.960 0.014 0.000 0.263 92 G C -0.086 174.756 174.900 -0.096 0.000 1.012 92 G CA 1.099 46.171 45.100 -0.046 0.000 0.749 92 G HN 0.635 nan 8.290 nan 0.000 0.512 93 Q N -1.732 117.989 119.800 -0.131 0.000 2.484 93 Q HA 0.695 5.043 4.340 0.014 0.000 0.285 93 Q C -0.782 174.981 176.000 -0.396 0.000 1.097 93 Q CA -1.070 54.533 55.803 -0.333 0.000 0.802 93 Q CB 2.941 31.337 28.738 -0.569 0.000 1.444 93 Q HN 0.181 nan 8.270 nan 0.000 0.429 94 V N 1.650 121.248 119.914 -0.526 0.000 2.459 94 V HA 0.566 4.694 4.120 0.014 0.000 0.295 94 V C -1.063 174.710 176.094 -0.536 0.000 1.029 94 V CA -0.454 61.614 62.300 -0.386 0.000 0.874 94 V CB 0.710 32.379 31.823 -0.257 0.000 0.985 94 V HN 0.548 nan 8.190 nan 0.000 0.438 95 F N 1.245 121.164 119.950 -0.051 0.000 2.593 95 F HA 0.602 5.137 4.527 0.013 0.000 0.320 95 F C 0.642 176.379 175.800 -0.105 0.000 1.060 95 F CA -0.747 57.229 58.000 -0.040 0.000 0.940 95 F CB 2.186 41.275 39.000 0.148 0.000 1.268 95 F HN 0.484 nan 8.300 nan 0.000 0.475 96 S N 1.913 117.647 115.700 0.058 0.000 2.565 96 S HA 0.735 5.213 4.470 0.014 0.000 0.274 96 S C -0.847 173.712 174.600 -0.070 0.000 1.309 96 S CA -0.699 57.486 58.200 -0.025 0.000 1.043 96 S CB 0.897 64.072 63.200 -0.042 0.000 0.939 96 S HN 0.541 nan 8.310 nan 0.000 0.504 97 L N 2.644 123.824 121.223 -0.071 0.000 2.354 97 L HA 0.582 4.930 4.340 0.014 0.000 0.269 97 L C -2.172 174.689 176.870 -0.014 0.000 1.005 97 L CA -2.729 52.046 54.840 -0.109 0.000 0.819 97 L CB 2.455 44.471 42.059 -0.072 0.000 1.311 97 L HN 0.508 nan 8.230 nan 0.000 0.423 98 P HA 0.090 nan 4.420 nan 0.000 0.273 98 P C -0.339 176.761 177.300 -0.334 0.000 1.250 98 P CA -0.277 62.646 63.100 -0.294 0.000 0.793 98 P CB 0.697 32.171 31.700 -0.378 0.000 1.011 99 I N 1.815 122.123 120.570 -0.437 0.000 2.752 99 I HA -0.081 4.098 4.170 0.014 0.000 0.286 99 I C 1.252 177.143 176.117 -0.378 0.000 1.180 99 I CA 0.753 61.756 61.300 -0.495 0.000 1.404 99 I CB -0.690 36.980 38.000 -0.550 0.000 1.389 99 I HN 0.489 nan 8.210 nan 0.000 0.549 100 N N 5.870 124.392 118.700 -0.298 0.000 3.283 100 N HA 0.189 4.937 4.740 0.014 0.000 0.338 100 N C 0.273 175.648 175.510 -0.225 0.000 1.517 100 N CA -0.824 52.065 53.050 -0.268 0.000 0.733 100 N CB 0.407 38.786 38.487 -0.179 0.000 1.797 100 N HN 0.284 nan 8.380 nan 0.000 0.637 101 L N 0.375 121.422 121.223 -0.293 0.000 2.083 101 L HA -0.044 4.304 4.340 0.014 0.000 0.209 101 L C 2.233 179.047 176.870 -0.094 0.000 1.083 101 L CA 1.990 56.620 54.840 -0.349 0.000 0.752 101 L CB -1.352 40.212 42.059 -0.826 0.000 0.899 101 L HN 0.830 nan 8.230 nan 0.000 0.433 102 H N -1.735 117.334 119.070 -0.001 0.000 2.353 102 H HA -0.150 4.414 4.556 0.014 0.000 0.300 102 H C 1.873 177.319 175.328 0.198 0.000 1.090 102 H CA 1.544 57.764 56.048 0.287 0.000 1.327 102 H CB 0.312 30.274 29.762 0.333 0.000 1.383 102 H HN 0.390 nan 8.280 nan 0.000 0.508 103 T N 0.842 115.531 114.554 0.225 0.000 2.635 103 T HA -0.202 4.157 4.350 0.014 0.000 0.267 103 T C 2.064 176.868 174.700 0.174 0.000 1.040 103 T CA 1.683 63.871 62.100 0.146 0.000 1.156 103 T CB -0.332 68.424 68.868 -0.188 0.000 0.863 103 T HN 0.284 nan 8.240 nan 0.000 0.430 104 I N 1.459 122.091 120.570 0.103 0.000 2.179 104 I HA -0.198 3.980 4.170 0.014 0.000 0.242 104 I C 2.557 178.900 176.117 0.376 0.000 1.088 104 I CA 1.048 62.481 61.300 0.221 0.000 1.357 104 I CB -0.396 37.719 38.000 0.191 0.000 1.051 104 I HN 0.171 nan 8.210 nan 0.000 0.409 105 N N 0.357 119.251 118.700 0.323 0.000 2.142 105 N HA -0.224 4.524 4.740 0.014 0.000 0.186 105 N C 1.801 177.516 175.510 0.341 0.000 1.023 105 N CA 1.169 54.413 53.050 0.325 0.000 0.852 105 N CB -0.322 38.331 38.487 0.277 0.000 0.998 105 N HN 0.454 nan 8.380 nan 0.000 0.424 106 Q N -0.426 119.615 119.800 0.402 0.000 2.046 106 Q HA -0.118 4.230 4.340 0.014 0.000 0.200 106 Q C 1.946 178.175 176.000 0.383 0.000 0.975 106 Q CA 1.087 57.111 55.803 0.367 0.000 0.836 106 Q CB -0.200 28.760 28.738 0.370 0.000 0.896 106 Q HN 0.280 nan 8.270 nan 0.000 0.428 107 F N -0.096 120.030 119.950 0.293 0.000 2.095 107 F HA -0.203 4.331 4.527 0.012 0.000 0.298 107 F C 1.183 176.861 175.800 -0.204 0.000 1.104 107 F CA 1.613 59.608 58.000 -0.008 0.000 1.232 107 F CB -0.071 38.632 39.000 -0.494 0.000 0.987 107 F HN 0.079 nan 8.300 nan 0.000 0.475 108 F N -0.429 119.729 119.950 0.346 0.000 2.693 108 F HA 0.232 4.767 4.527 0.014 0.000 0.303 108 F C 1.244 177.120 175.800 0.128 0.000 1.097 108 F CA 0.267 58.392 58.000 0.208 0.000 1.330 108 F CB -0.333 38.811 39.000 0.239 0.000 1.067 108 F HN -0.283 nan 8.300 nan 0.000 0.565 109 S N 1.067 116.908 115.700 0.236 0.000 3.711 109 S HA -0.183 4.295 4.470 0.014 0.000 0.374 109 S C 0.024 174.729 174.600 0.175 0.000 0.969 109 S CA 0.527 58.826 58.200 0.165 0.000 1.198 109 S CB -1.105 62.158 63.200 0.104 0.000 0.903 109 S HN 0.420 nan 8.310 nan 0.000 0.493 110 K N -0.693 119.834 120.400 0.211 0.000 2.261 110 K HA 0.628 4.956 4.320 0.014 0.000 0.242 110 K C 0.578 177.270 176.600 0.154 0.000 1.083 110 K CA -0.859 55.535 56.287 0.178 0.000 0.880 110 K CB 1.331 33.953 32.500 0.204 0.000 1.353 110 K HN -0.002 nan 8.250 nan 0.000 0.486 111 T N 0.452 115.081 114.554 0.126 0.000 3.337 111 T HA 0.147 4.506 4.350 0.014 0.000 0.299 111 T C -0.200 174.566 174.700 0.111 0.000 0.998 111 T CA -0.301 61.865 62.100 0.110 0.000 0.948 111 T CB -0.347 68.566 68.868 0.076 0.000 1.170 111 T HN 0.537 nan 8.240 nan 0.000 0.508 112 C N 3.887 123.257 119.300 0.117 0.000 2.550 112 C HA 0.316 4.785 4.460 0.014 0.000 0.406 112 C C 1.614 176.657 174.990 0.089 0.000 1.366 112 C CA -0.435 58.639 59.018 0.093 0.000 1.712 112 C CB -0.630 27.169 27.740 0.099 0.000 2.613 112 C HN 0.746 nan 8.230 nan 0.000 0.608 113 S N 3.401 119.138 115.700 0.062 0.000 2.634 113 S HA 0.255 4.733 4.470 0.014 0.000 0.261 113 S C -1.793 172.825 174.600 0.030 0.000 1.271 113 S CA -0.858 57.373 58.200 0.053 0.000 0.985 113 S CB 0.244 63.464 63.200 0.034 0.000 0.968 113 S HN 0.552 nan 8.310 nan 0.000 0.568 114 P HA -0.117 nan 4.420 nan 0.000 0.216 114 P C 0.698 177.963 177.300 -0.059 0.000 1.153 114 P CA 1.409 64.520 63.100 0.019 0.000 0.858 114 P CB -0.062 31.643 31.700 0.008 0.000 0.789 115 D N -0.788 119.567 120.400 -0.074 0.000 2.149 115 D HA -0.119 4.529 4.640 0.014 0.000 0.201 115 D C 1.880 178.118 176.300 -0.104 0.000 0.972 115 D CA 1.016 54.943 54.000 -0.122 0.000 0.835 115 D CB -0.471 40.278 40.800 -0.085 0.000 0.966 115 D HN 0.326 nan 8.370 nan 0.000 0.476 116 E N 0.853 121.026 120.200 -0.046 0.000 2.110 116 E HA -0.112 4.246 4.350 0.014 0.000 0.193 116 E C 2.081 178.675 176.600 -0.010 0.000 0.988 116 E CA 1.029 57.414 56.400 -0.025 0.000 0.804 116 E CB -0.030 29.673 29.700 0.005 0.000 0.745 116 E HN 0.183 nan 8.360 nan 0.000 0.458 117 A N 1.431 124.270 122.820 0.031 0.000 1.898 117 A HA -0.172 4.156 4.320 0.014 0.000 0.216 117 A C 2.042 179.697 177.584 0.119 0.000 1.181 117 A CA 1.181 53.303 52.037 0.140 0.000 0.620 117 A CB -0.346 18.823 19.000 0.282 0.000 0.819 117 A HN 0.063 nan 8.150 nan 0.000 0.442 118 R N -0.491 119.858 120.500 -0.252 0.000 2.117 118 R HA -0.151 4.197 4.340 0.014 0.000 0.243 118 R C 2.366 178.541 176.300 -0.209 0.000 1.143 118 R CA 1.351 57.095 56.100 -0.593 0.000 0.968 118 R CB -0.422 29.411 30.300 -0.779 0.000 0.863 118 R HN 0.530 nan 8.270 nan 0.000 0.444 119 A N 0.937 123.676 122.820 -0.134 0.000 1.930 119 A HA -0.063 4.265 4.320 0.014 0.000 0.215 119 A C 2.100 179.653 177.584 -0.051 0.000 1.176 119 A CA 0.592 52.580 52.037 -0.081 0.000 0.632 119 A CB -0.363 18.594 19.000 -0.072 0.000 0.819 119 A HN 0.312 nan 8.150 nan 0.000 0.445 120 L N -0.427 120.773 121.223 -0.038 0.000 2.017 120 L HA -0.154 4.194 4.340 0.014 0.000 0.208 120 L C 2.140 178.980 176.870 -0.050 0.000 1.073 120 L CA 1.360 56.159 54.840 -0.069 0.000 0.745 120 L CB -0.206 41.805 42.059 -0.080 0.000 0.894 120 L HN 0.262 nan 8.230 nan 0.000 0.432 121 I N 0.489 121.088 120.570 0.049 0.000 2.226 121 I HA -0.232 3.946 4.170 0.014 0.000 0.245 121 I C 2.866 179.021 176.117 0.064 0.000 1.100 121 I CA 1.480 62.842 61.300 0.103 0.000 1.374 121 I CB -1.809 36.354 38.000 0.273 0.000 1.057 121 I HN 0.351 nan 8.210 nan 0.000 0.413 122 A N 1.152 123.991 122.820 0.032 0.000 1.908 122 A HA -0.225 4.103 4.320 0.014 0.000 0.218 122 A C 2.148 179.732 177.584 0.000 0.000 1.181 122 A CA 1.914 53.959 52.037 0.014 0.000 0.627 122 A CB -0.736 18.253 19.000 -0.019 0.000 0.818 122 A HN 0.662 nan 8.150 nan 0.000 0.445 123 E N -1.254 118.934 120.200 -0.020 0.000 2.481 123 E HA -0.006 4.353 4.350 0.014 0.000 0.195 123 E C 1.544 178.126 176.600 -0.029 0.000 1.047 123 E CA 0.887 57.270 56.400 -0.029 0.000 0.867 123 E CB 0.020 29.695 29.700 -0.042 0.000 0.858 123 E HN 0.410 nan 8.360 nan 0.000 0.513 124 K N 0.998 121.384 120.400 -0.023 0.000 2.242 124 K HA 0.157 4.485 4.320 0.014 0.000 0.200 124 K C 0.925 177.541 176.600 0.027 0.000 1.050 124 K CA 0.699 56.983 56.287 -0.006 0.000 0.981 124 K CB 0.069 32.562 32.500 -0.010 0.000 0.795 124 K HN 0.207 nan 8.250 nan 0.000 0.477 125 G N 1.136 109.955 108.800 0.032 0.000 2.391 125 G HA2 -0.087 3.881 3.960 0.014 0.000 0.234 125 G HA3 -0.087 3.881 3.960 0.014 0.000 0.234 125 G C -0.738 174.160 174.900 -0.003 0.000 1.284 125 G CA -0.173 44.944 45.100 0.028 0.000 0.873 125 G HN 0.175 nan 8.290 nan 0.000 0.549 126 D N 0.575 120.957 120.400 -0.030 0.000 2.352 126 D HA 0.188 4.836 4.640 0.014 0.000 0.245 126 D C 1.158 177.421 176.300 -0.061 0.000 1.224 126 D CA -0.256 53.716 54.000 -0.047 0.000 0.879 126 D CB 0.526 41.283 40.800 -0.072 0.000 1.057 126 D HN 0.239 nan 8.370 nan 0.000 0.491 127 S N 1.572 117.246 115.700 -0.045 0.000 2.519 127 S HA 0.111 4.590 4.470 0.014 0.000 0.245 127 S C 0.956 175.528 174.600 -0.048 0.000 1.152 127 S CA -0.567 57.604 58.200 -0.048 0.000 1.175 127 S CB 0.346 63.526 63.200 -0.033 0.000 0.829 127 S HN 0.305 nan 8.310 nan 0.000 0.472 128 T N 1.441 115.962 114.554 -0.055 0.000 3.033 128 T HA 0.311 4.670 4.350 0.014 0.000 0.248 128 T C 0.536 175.202 174.700 -0.057 0.000 1.040 128 T CA 0.208 62.279 62.100 -0.049 0.000 1.133 128 T CB -0.023 68.819 68.868 -0.044 0.000 0.895 128 T HN 0.424 nan 8.240 nan 0.000 0.465 129 I N 2.455 122.980 120.570 -0.075 0.000 2.297 129 I HA 0.403 4.581 4.170 0.014 0.000 0.291 129 I C 1.470 177.537 176.117 -0.084 0.000 1.033 129 I CA -0.778 60.474 61.300 -0.080 0.000 1.253 129 I CB 0.271 38.213 38.000 -0.098 0.000 1.396 129 I HN 0.097 nan 8.210 nan 0.000 0.476 130 A N 5.236 128.016 122.820 -0.067 0.000 1.883 130 A HA -0.168 4.160 4.320 0.014 0.000 0.217 130 A C 0.898 178.438 177.584 -0.074 0.000 1.186 130 A CA 1.518 53.517 52.037 -0.062 0.000 0.624 130 A CB -0.205 18.767 19.000 -0.047 0.000 0.822 130 A HN 0.685 nan 8.150 nan 0.000 0.444 131 D N -0.697 119.660 120.400 -0.072 0.000 2.438 131 D HA 0.438 5.086 4.640 0.014 0.000 0.257 131 D C -2.995 173.251 176.300 -0.090 0.000 1.148 131 D CA -2.381 51.573 54.000 -0.077 0.000 0.902 131 D CB 0.798 41.564 40.800 -0.056 0.000 1.062 131 D HN 0.001 nan 8.370 nan 0.000 0.518 132 P HA 0.059 nan 4.420 nan 0.000 0.263 132 P C 0.324 177.565 177.300 -0.099 0.000 1.195 132 P CA -0.012 63.007 63.100 -0.135 0.000 0.762 132 P CB 0.886 32.461 31.700 -0.209 0.000 0.799 133 Q N 0.553 120.308 119.800 -0.076 0.000 2.396 133 Q HA 0.094 4.442 4.340 0.014 0.000 0.220 133 Q C 0.548 176.528 176.000 -0.033 0.000 0.900 133 Q CA 1.014 56.788 55.803 -0.050 0.000 0.925 133 Q CB 0.042 28.756 28.738 -0.040 0.000 1.065 133 Q HN 0.404 nan 8.270 nan 0.000 0.535 134 T N 0.753 115.283 114.554 -0.040 0.000 2.927 134 T HA 0.187 4.545 4.350 0.014 0.000 0.281 134 T C 0.499 175.215 174.700 0.025 0.000 0.998 134 T CA -0.588 61.510 62.100 -0.004 0.000 1.019 134 T CB 0.810 69.664 68.868 -0.024 0.000 1.061 134 T HN -0.004 nan 8.240 nan 0.000 0.518 135 F N 1.301 121.200 119.950 -0.084 0.000 2.206 135 F HA 0.029 4.563 4.527 0.010 0.000 0.298 135 F C 2.280 177.988 175.800 -0.153 0.000 1.090 135 F CA 1.414 59.363 58.000 -0.085 0.000 1.323 135 F CB -0.260 38.732 39.000 -0.013 0.000 1.028 135 F HN 0.806 nan 8.300 nan 0.000 0.492 136 E N 0.500 120.504 120.200 -0.327 0.000 2.085 136 E HA -0.272 4.086 4.350 0.014 0.000 0.194 136 E C 2.070 178.268 176.600 -0.670 0.000 0.994 136 E CA 1.881 57.900 56.400 -0.636 0.000 0.801 136 E CB -0.385 29.146 29.700 -0.282 0.000 0.743 136 E HN 0.730 nan 8.360 nan 0.000 0.453 137 E N 0.051 120.026 120.200 -0.375 0.000 2.152 137 E HA -0.209 4.149 4.350 0.014 0.000 0.192 137 E C 2.032 178.417 176.600 -0.359 0.000 0.983 137 E CA 1.063 57.269 56.400 -0.323 0.000 0.818 137 E CB -0.186 29.391 29.700 -0.204 0.000 0.758 137 E HN 0.202 nan 8.360 nan 0.000 0.467 138 E N 1.885 121.878 120.200 -0.344 0.000 2.038 138 E HA -0.193 4.165 4.350 0.014 0.000 0.195 138 E C 2.099 178.415 176.600 -0.473 0.000 1.000 138 E CA 1.890 58.038 56.400 -0.420 0.000 0.803 138 E CB -0.396 29.174 29.700 -0.217 0.000 0.750 138 E HN 0.329 nan 8.360 nan 0.000 0.448 139 A N 0.558 123.095 122.820 -0.472 0.000 1.892 139 A HA -0.208 4.120 4.320 0.014 0.000 0.218 139 A C 2.363 179.732 177.584 -0.357 0.000 1.188 139 A CA 1.821 53.574 52.037 -0.473 0.000 0.631 139 A CB -0.988 17.548 19.000 -0.774 0.000 0.822 139 A HN 0.357 nan 8.150 nan 0.000 0.447 140 L N -1.025 119.903 121.223 -0.493 0.000 2.042 140 L HA -0.217 4.131 4.340 0.014 0.000 0.210 140 L C 2.844 179.606 176.870 -0.179 0.000 1.076 140 L CA 1.822 56.481 54.840 -0.301 0.000 0.749 140 L CB -0.544 41.319 42.059 -0.327 0.000 0.893 140 L HN 0.501 nan 8.230 nan 0.000 0.432 141 R N 0.255 120.607 120.500 -0.247 0.000 2.073 141 R HA -0.188 4.160 4.340 0.014 0.000 0.234 141 R C 2.357 178.608 176.300 -0.082 0.000 1.134 141 R CA 1.769 57.739 56.100 -0.216 0.000 0.952 141 R CB -0.414 29.665 30.300 -0.368 0.000 0.850 141 R HN 0.259 nan 8.270 nan 0.000 0.433 142 F N 0.693 120.578 119.950 -0.108 0.000 2.060 142 F HA -0.132 4.403 4.527 0.013 0.000 0.295 142 F C 2.254 178.025 175.800 -0.047 0.000 1.120 142 F CA 1.207 59.159 58.000 -0.079 0.000 1.205 142 F CB 0.053 38.984 39.000 -0.115 0.000 0.986 142 F HN 0.127 nan 8.300 nan 0.000 0.470 143 I N -2.858 117.801 120.570 0.148 0.000 4.240 143 I HA 0.550 4.728 4.170 0.014 0.000 0.331 143 I C 0.660 176.844 176.117 0.112 0.000 1.381 143 I CA 0.270 61.637 61.300 0.112 0.000 1.136 143 I CB 0.211 38.269 38.000 0.097 0.000 1.137 143 I HN 0.160 nan 8.210 nan 0.000 0.411 144 G N 2.593 111.438 108.800 0.076 0.000 2.796 144 G HA2 -0.273 3.695 3.960 0.014 0.000 0.571 144 G HA3 -0.273 3.695 3.960 0.014 0.000 0.571 144 G C 0.186 175.169 174.900 0.137 0.000 1.370 144 G CA 0.237 45.388 45.100 0.085 0.000 0.856 144 G HN 0.368 nan 8.290 nan 0.000 0.538 145 K N 0.013 120.503 120.400 0.149 0.000 2.007 145 K HA -0.027 4.301 4.320 0.014 0.000 0.206 145 K C 2.426 179.161 176.600 0.225 0.000 1.047 145 K CA 1.964 58.370 56.287 0.199 0.000 0.937 145 K CB -0.199 32.390 32.500 0.149 0.000 0.718 145 K HN 0.626 nan 8.250 nan 0.000 0.438 146 E N 0.830 121.174 120.200 0.239 0.000 2.058 146 E HA -0.204 4.154 4.350 0.014 0.000 0.194 146 E C 2.059 178.756 176.600 0.162 0.000 0.997 146 E CA 1.522 58.093 56.400 0.285 0.000 0.801 146 E CB -0.091 29.906 29.700 0.496 0.000 0.746 146 E HN 0.261 nan 8.360 nan 0.000 0.450 147 L N -0.230 121.025 121.223 0.053 0.000 2.072 147 L HA -0.150 4.199 4.340 0.014 0.000 0.205 147 L C 2.503 179.487 176.870 0.191 0.000 1.079 147 L CA 1.008 55.798 54.840 -0.084 0.000 0.752 147 L CB -0.404 41.618 42.059 -0.061 0.000 0.906 147 L HN 0.222 nan 8.230 nan 0.000 0.436 148 Y N 1.309 121.682 120.300 0.121 0.000 2.145 148 Y HA -0.256 4.302 4.550 0.013 0.000 0.286 148 Y C 2.381 178.362 175.900 0.135 0.000 1.145 148 Y CA 1.686 59.880 58.100 0.156 0.000 1.148 148 Y CB -0.255 38.203 38.460 -0.004 0.000 0.981 148 Y HN 0.176 nan 8.280 nan 0.000 0.507 149 E N 0.054 120.160 120.200 -0.156 0.000 2.150 149 E HA -0.123 4.235 4.350 0.014 0.000 0.193 149 E C 2.303 178.775 176.600 -0.213 0.000 0.985 149 E CA 0.769 57.002 56.400 -0.279 0.000 0.814 149 E CB -0.225 29.420 29.700 -0.092 0.000 0.752 149 E HN 0.602 nan 8.360 nan 0.000 0.466 150 A N 0.454 123.156 122.820 -0.197 0.000 1.872 150 A HA -0.068 4.261 4.320 0.014 0.000 0.214 150 A C 1.643 178.877 177.584 -0.583 0.000 1.187 150 A CA 1.019 52.803 52.037 -0.421 0.000 0.614 150 A CB -0.347 18.303 19.000 -0.584 0.000 0.826 150 A HN 0.188 nan 8.150 nan 0.000 0.442 151 F N -3.523 116.300 119.950 -0.211 0.000 2.717 151 F HA 0.329 4.865 4.527 0.015 0.000 0.297 151 F C 1.478 176.996 175.800 -0.471 0.000 1.113 151 F CA 0.047 57.819 58.000 -0.380 0.000 1.319 151 F CB 0.410 39.086 39.000 -0.541 0.000 1.097 151 F HN 0.172 nan 8.300 nan 0.000 0.595 152 F N -0.530 119.434 119.950 0.024 0.000 2.577 152 F HA 0.201 4.735 4.527 0.011 0.000 0.276 152 F C 2.145 177.945 175.800 -0.000 0.000 1.032 152 F CA 0.106 58.158 58.000 0.087 0.000 1.297 152 F CB -0.095 39.006 39.000 0.168 0.000 1.061 152 F HN -0.371 nan 8.300 nan 0.000 0.680 153 K N 0.686 120.960 120.400 -0.210 0.000 1.984 153 K HA -0.052 4.276 4.320 0.014 0.000 0.209 153 K C 2.300 178.890 176.600 -0.017 0.000 1.046 153 K CA 1.583 57.711 56.287 -0.265 0.000 0.934 153 K CB -0.762 31.346 32.500 -0.653 0.000 0.717 153 K HN 0.257 nan 8.250 nan 0.000 0.438 154 G N -0.309 108.468 108.800 -0.038 0.000 2.442 154 G HA2 -0.288 3.680 3.960 0.014 0.000 0.219 154 G HA3 -0.288 3.680 3.960 0.014 0.000 0.219 154 G C 1.385 176.325 174.900 0.067 0.000 1.141 154 G CA 0.913 46.018 45.100 0.009 0.000 0.763 154 G HN 0.387 nan 8.290 nan 0.000 0.554 155 Y N 1.682 121.975 120.300 -0.011 0.000 2.263 155 Y HA -0.059 4.501 4.550 0.017 0.000 0.292 155 Y C 3.208 179.138 175.900 0.050 0.000 1.130 155 Y CA 1.897 59.997 58.100 -0.001 0.000 1.179 155 Y CB -0.170 38.279 38.460 -0.019 0.000 0.998 155 Y HN 0.199 nan 8.280 nan 0.000 0.532 156 T N 0.712 115.447 114.554 0.301 0.000 2.708 156 T HA -0.198 4.160 4.350 0.014 0.000 0.266 156 T C 2.013 176.850 174.700 0.229 0.000 1.037 156 T CA 1.905 64.241 62.100 0.393 0.000 1.146 156 T CB -0.492 68.748 68.868 0.619 0.000 0.865 156 T HN 0.260 nan 8.240 nan 0.000 0.435 157 I N 0.667 121.330 120.570 0.155 0.000 2.118 157 I HA -0.242 3.936 4.170 0.014 0.000 0.241 157 I C 2.668 178.792 176.117 0.013 0.000 1.070 157 I CA 1.521 62.880 61.300 0.097 0.000 1.327 157 I CB -0.272 37.767 38.000 0.065 0.000 1.034 157 I HN 0.161 nan 8.210 nan 0.000 0.405 158 K N 0.218 120.572 120.400 -0.077 0.000 2.002 158 K HA -0.272 4.057 4.320 0.014 0.000 0.209 158 K C 2.231 178.675 176.600 -0.261 0.000 1.048 158 K CA 1.721 57.912 56.287 -0.161 0.000 0.930 158 K CB -0.085 32.277 32.500 -0.230 0.000 0.714 158 K HN 0.096 nan 8.250 nan 0.000 0.438 159 Q N -1.078 118.453 119.800 -0.447 0.000 2.123 159 Q HA -0.110 4.238 4.340 0.014 0.000 0.199 159 Q C 0.987 176.521 176.000 -0.777 0.000 0.966 159 Q CA 1.754 57.115 55.803 -0.737 0.000 0.845 159 Q CB 0.067 28.186 28.738 -1.032 0.000 0.907 159 Q HN 0.423 nan 8.270 nan 0.000 0.439 160 W N -1.736 119.546 121.300 -0.031 0.000 2.993 160 W HA 0.390 5.055 4.660 0.008 0.000 0.290 160 W C 0.998 177.538 176.519 0.037 0.000 1.203 160 W CA 0.008 57.361 57.345 0.013 0.000 1.582 160 W CB 0.557 30.029 29.460 0.020 0.000 1.033 160 W HN 0.189 nan 8.180 nan 0.000 0.594 161 G N 1.674 110.581 108.800 0.178 0.000 2.221 161 G HA2 -0.309 3.659 3.960 0.014 0.000 0.265 161 G HA3 -0.309 3.659 3.960 0.014 0.000 0.265 161 G C -0.296 174.699 174.900 0.159 0.000 1.041 161 G CA 0.270 45.452 45.100 0.136 0.000 0.807 161 G HN 0.225 nan 8.290 nan 0.000 0.502 162 M N -0.402 119.318 119.600 0.200 0.000 2.433 162 M HA 0.338 4.826 4.480 0.014 0.000 0.290 162 M C -0.340 176.075 176.300 0.193 0.000 1.173 162 M CA -0.898 54.511 55.300 0.182 0.000 0.905 162 M CB 1.943 34.656 32.600 0.188 0.000 1.692 162 M HN 0.029 nan 8.290 nan 0.000 0.462 163 Q N 2.069 121.963 119.800 0.157 0.000 2.332 163 Q HA 0.157 4.505 4.340 0.014 0.000 0.263 163 Q C -1.879 174.256 176.000 0.225 0.000 0.979 163 Q CA -1.267 54.637 55.803 0.169 0.000 0.885 163 Q CB 0.496 29.309 28.738 0.125 0.000 1.218 163 Q HN 0.341 nan 8.270 nan 0.000 0.405 164 P HA -0.171 nan 4.420 nan 0.000 0.221 164 P C 1.193 178.640 177.300 0.244 0.000 1.145 164 P CA 1.456 64.792 63.100 0.394 0.000 0.795 164 P CB 0.190 32.100 31.700 0.349 0.000 0.775 165 S N -0.743 115.050 115.700 0.156 0.000 2.474 165 S HA -0.122 4.356 4.470 0.014 0.000 0.235 165 S C 1.451 176.101 174.600 0.083 0.000 0.997 165 S CA 0.883 59.135 58.200 0.087 0.000 0.949 165 S CB -0.927 62.312 63.200 0.065 0.000 0.766 165 S HN 0.294 nan 8.310 nan 0.000 0.517 166 E N 0.373 120.638 120.200 0.107 0.000 2.463 166 E HA 0.336 4.694 4.350 0.014 0.000 0.193 166 E C -0.333 176.308 176.600 0.069 0.000 1.041 166 E CA -0.112 56.335 56.400 0.079 0.000 0.879 166 E CB 0.209 29.957 29.700 0.080 0.000 0.997 166 E HN 0.523 nan 8.360 nan 0.000 0.478 167 L N 1.791 123.077 121.223 0.104 0.000 2.333 167 L HA 0.451 4.799 4.340 0.014 0.000 0.269 167 L C -2.313 174.593 176.870 0.060 0.000 1.010 167 L CA -2.565 52.311 54.840 0.060 0.000 0.818 167 L CB 1.568 43.660 42.059 0.055 0.000 1.306 167 L HN -0.176 nan 8.230 nan 0.000 0.430 168 P HA 0.093 nan 4.420 nan 0.000 0.274 168 P C -0.055 177.255 177.300 0.016 0.000 1.237 168 P CA -0.379 62.715 63.100 -0.010 0.000 0.793 168 P CB 1.142 32.814 31.700 -0.047 0.000 0.977 169 A N 1.606 124.433 122.820 0.013 0.000 2.015 169 A HA -0.121 4.207 4.320 0.014 0.000 0.219 169 A C 2.350 179.942 177.584 0.012 0.000 1.163 169 A CA 1.594 53.645 52.037 0.023 0.000 0.646 169 A CB -1.613 17.367 19.000 -0.032 0.000 0.806 169 A HN 0.543 nan 8.150 nan 0.000 0.448 170 S N -0.175 115.511 115.700 -0.023 0.000 2.420 170 S HA -0.168 4.311 4.470 0.014 0.000 0.237 170 S C 1.665 176.228 174.600 -0.062 0.000 1.023 170 S CA 1.393 59.571 58.200 -0.037 0.000 0.991 170 S CB -0.528 62.639 63.200 -0.054 0.000 0.792 170 S HN 0.602 nan 8.310 nan 0.000 0.488 171 I N 0.065 120.556 120.570 -0.131 0.000 2.423 171 I HA -0.107 4.071 4.170 0.014 0.000 0.254 171 I C 0.498 176.523 176.117 -0.153 0.000 1.151 171 I CA 0.830 61.974 61.300 -0.260 0.000 1.421 171 I CB -0.005 37.632 38.000 -0.605 0.000 1.079 171 I HN 0.185 nan 8.210 nan 0.000 0.431 172 L N 0.824 122.057 121.223 0.016 0.000 2.462 172 L HA 0.237 4.586 4.340 0.014 0.000 0.255 172 L C 0.885 177.897 176.870 0.237 0.000 1.076 172 L CA -0.026 54.915 54.840 0.168 0.000 0.920 172 L CB 0.563 42.845 42.059 0.372 0.000 1.214 172 L HN -0.143 nan 8.230 nan 0.000 0.472 173 K N 2.114 122.599 120.400 0.142 0.000 2.167 173 K HA 0.144 4.473 4.320 0.014 0.000 0.203 173 K C 0.142 176.861 176.600 0.198 0.000 1.052 173 K CA 0.678 57.053 56.287 0.148 0.000 0.956 173 K CB 0.333 32.868 32.500 0.059 0.000 0.735 173 K HN 0.463 nan 8.250 nan 0.000 0.451 174 R N 0.748 121.269 120.500 0.034 0.000 2.750 174 R HA 0.221 4.569 4.340 0.014 0.000 0.281 174 R C -0.912 174.941 176.300 -0.745 0.000 0.972 174 R CA -1.073 54.880 56.100 -0.245 0.000 0.912 174 R CB 1.349 31.554 30.300 -0.157 0.000 1.187 174 R HN -0.109 nan 8.270 nan 0.000 0.464 175 L N 4.975 125.459 121.223 -1.231 0.000 2.660 175 L HA 0.043 4.391 4.340 0.014 0.000 0.272 175 L C -1.902 174.662 176.870 -0.509 0.000 1.194 175 L CA -0.733 53.422 54.840 -1.143 0.000 0.945 175 L CB 0.109 41.773 42.059 -0.658 0.000 1.212 175 L HN 0.507 nan 8.230 nan 0.000 0.490 176 P HA 0.143 nan 4.420 nan 0.000 0.214 176 P C -1.109 176.065 177.300 -0.210 0.000 1.807 176 P CA -0.001 62.997 63.100 -0.170 0.000 0.921 176 P CB 0.140 31.877 31.700 0.062 0.000 1.835 177 V N 0.908 120.621 119.914 -0.335 0.000 2.709 177 V HA 0.413 4.541 4.120 0.014 0.000 0.308 177 V C 0.250 175.981 176.094 -0.605 0.000 1.062 177 V CA -0.871 61.113 62.300 -0.526 0.000 0.901 177 V CB 3.012 34.401 31.823 -0.723 0.000 1.003 177 V HN 0.148 nan 8.190 nan 0.000 0.425 178 R N 3.083 123.251 120.500 -0.552 0.000 2.295 178 R HA 0.456 4.805 4.340 0.014 0.000 0.324 178 R C -0.960 175.057 176.300 -0.472 0.000 0.968 178 R CA -0.508 55.351 56.100 -0.401 0.000 0.837 178 R CB 0.638 30.782 30.300 -0.261 0.000 1.133 178 R HN 0.626 nan 8.270 nan 0.000 0.450 179 F N 4.884 124.754 119.950 -0.134 0.000 2.954 179 F HA 0.171 4.706 4.527 0.014 0.000 0.300 179 F C -0.026 175.673 175.800 -0.169 0.000 1.206 179 F CA -0.344 57.569 58.000 -0.144 0.000 1.345 179 F CB -0.234 38.699 39.000 -0.111 0.000 1.206 179 F HN 0.603 nan 8.300 nan 0.000 0.537 180 N N -2.662 115.963 118.700 -0.124 0.000 3.277 180 N HA 0.165 4.913 4.740 0.014 0.000 0.278 180 N C -0.607 174.747 175.510 -0.259 0.000 1.544 180 N CA -0.924 52.027 53.050 -0.165 0.000 0.869 180 N CB 0.391 38.859 38.487 -0.032 0.000 1.584 180 N HN -0.051 nan 8.380 nan 0.000 0.564 181 Y N -0.774 119.532 120.300 0.010 0.000 2.461 181 Y HA 0.279 4.837 4.550 0.013 0.000 0.277 181 Y C -0.356 175.549 175.900 0.009 0.000 1.182 181 Y CA -0.434 57.676 58.100 0.016 0.000 1.276 181 Y CB 0.106 38.572 38.460 0.010 0.000 1.087 181 Y HN 0.343 nan 8.280 nan 0.000 0.519 182 D N 1.343 121.794 120.400 0.086 0.000 2.458 182 D HA -0.034 4.614 4.640 0.014 0.000 0.243 182 D C 0.520 176.830 176.300 0.018 0.000 1.146 182 D CA 0.556 54.583 54.000 0.045 0.000 0.877 182 D CB 0.747 41.550 40.800 0.005 0.000 1.176 182 D HN 0.411 nan 8.370 nan 0.000 0.461 183 D N 0.164 120.581 120.400 0.028 0.000 2.563 183 D HA -0.088 4.560 4.640 0.014 0.000 0.237 183 D C -0.260 176.043 176.300 0.006 0.000 1.282 183 D CA -0.557 53.448 54.000 0.008 0.000 0.816 183 D CB -0.350 40.472 40.800 0.036 0.000 1.066 183 D HN 0.232 nan 8.370 nan 0.000 0.501 184 N N 0.793 119.497 118.700 0.006 0.000 2.454 184 N HA -0.141 4.607 4.740 0.014 0.000 0.260 184 N C 0.399 175.895 175.510 -0.023 0.000 1.218 184 N CA -0.269 52.797 53.050 0.027 0.000 0.904 184 N CB 1.160 39.674 38.487 0.044 0.000 1.065 184 N HN 0.049 nan 8.380 nan 0.000 0.462 185 Y N 2.101 122.296 120.300 -0.175 0.000 2.263 185 Y HA 0.134 4.691 4.550 0.013 0.000 0.292 185 Y C -0.024 175.541 175.900 -0.558 0.000 1.130 185 Y CA 0.955 58.793 58.100 -0.437 0.000 1.179 185 Y CB 0.209 38.277 38.460 -0.653 0.000 0.998 185 Y HN 0.502 nan 8.280 nan 0.000 0.532 186 F N -0.219 119.774 119.950 0.072 0.000 2.480 186 F HA 0.297 4.832 4.527 0.013 0.000 0.329 186 F C 0.930 176.744 175.800 0.023 0.000 1.091 186 F CA -0.952 57.065 58.000 0.028 0.000 0.972 186 F CB 1.016 40.057 39.000 0.067 0.000 1.150 186 F HN -0.220 nan 8.300 nan 0.000 0.467 187 N N -0.071 118.704 118.700 0.125 0.000 2.353 187 N HA -0.028 4.720 4.740 0.014 0.000 0.185 187 N C 0.110 175.600 175.510 -0.034 0.000 1.098 187 N CA 0.161 53.199 53.050 -0.021 0.000 0.872 187 N CB -0.159 38.252 38.487 -0.127 0.000 0.970 187 N HN 0.556 nan 8.380 nan 0.000 0.467 188 H N 1.009 120.096 119.070 0.028 0.000 2.897 188 H HA -0.019 4.545 4.556 0.013 0.000 0.347 188 H C 1.229 176.500 175.328 -0.095 0.000 1.068 188 H CA 0.434 56.477 56.048 -0.008 0.000 1.426 188 H CB 1.727 31.522 29.762 0.055 0.000 1.410 188 H HN 0.072 nan 8.280 nan 0.000 0.597 189 K N 2.730 123.056 120.400 -0.123 0.000 2.057 189 K HA -0.077 4.251 4.320 0.014 0.000 0.207 189 K C -0.238 175.962 176.600 -0.666 0.000 1.049 189 K CA 1.130 57.138 56.287 -0.465 0.000 0.931 189 K CB 0.214 32.264 32.500 -0.751 0.000 0.714 189 K HN 0.330 nan 8.250 nan 0.000 0.440 190 F N 1.366 121.174 119.950 -0.237 0.000 2.388 190 F HA 0.361 4.896 4.527 0.013 0.000 0.358 190 F C -0.477 175.109 175.800 -0.356 0.000 1.122 190 F CA -0.840 56.764 58.000 -0.660 0.000 1.056 190 F CB 1.781 40.063 39.000 -1.197 0.000 1.155 190 F HN -0.087 nan 8.300 nan 0.000 0.461 191 Q N 2.214 121.969 119.800 -0.074 0.000 2.331 191 Q HA 0.776 5.124 4.340 0.014 0.000 0.272 191 Q C -0.483 175.770 176.000 0.423 0.000 1.062 191 Q CA -1.113 54.844 55.803 0.258 0.000 0.806 191 Q CB 3.200 32.113 28.738 0.291 0.000 1.312 191 Q HN 0.918 nan 8.270 nan 0.000 0.431 192 G N 0.958 110.122 108.800 0.608 0.000 2.451 192 G HA2 0.565 4.533 3.960 0.014 0.000 0.292 192 G HA3 0.565 4.533 3.960 0.014 0.000 0.292 192 G C -2.120 173.068 174.900 0.480 0.000 1.427 192 G CA -0.683 44.776 45.100 0.600 0.000 0.792 192 G HN 0.381 nan 8.290 nan 0.000 0.498 193 M N 1.373 121.161 119.600 0.313 0.000 2.327 193 M HA 0.601 5.090 4.480 0.014 0.000 0.298 193 M C -2.612 173.665 176.300 -0.038 0.000 1.065 193 M CA -2.322 53.073 55.300 0.158 0.000 0.916 193 M CB 2.738 35.494 32.600 0.259 0.000 1.630 193 M HN 0.290 nan 8.290 nan 0.000 0.442 194 P HA 0.063 nan 4.420 nan 0.000 0.271 194 P C -0.406 176.795 177.300 -0.165 0.000 1.220 194 P CA 0.122 63.046 63.100 -0.294 0.000 0.768 194 P CB 0.782 32.215 31.700 -0.445 0.000 0.848 195 K N 2.438 122.693 120.400 -0.242 0.000 2.044 195 K HA -0.149 4.179 4.320 0.014 0.000 0.210 195 K C 0.644 177.303 176.600 0.098 0.000 1.049 195 K CA 1.737 57.901 56.287 -0.205 0.000 0.927 195 K CB -0.174 32.112 32.500 -0.356 0.000 0.713 195 K HN 0.450 nan 8.250 nan 0.000 0.443 196 C N 0.786 120.076 119.300 -0.017 0.000 2.688 196 C HA 0.398 4.866 4.460 0.014 0.000 0.297 196 C C 0.481 175.442 174.990 -0.048 0.000 1.308 196 C CA -0.159 58.861 59.018 0.004 0.000 1.726 196 C CB -0.938 26.787 27.740 -0.026 0.000 1.982 196 C HN 0.753 nan 8.230 nan 0.000 0.604 197 G N -0.241 108.497 108.800 -0.104 0.000 2.707 197 G HA2 -0.216 3.752 3.960 0.014 0.000 0.686 197 G HA3 -0.216 3.752 3.960 0.014 0.000 0.686 197 G C -0.181 174.548 174.900 -0.286 0.000 1.315 197 G CA -0.403 44.571 45.100 -0.210 0.000 0.832 197 G HN 0.284 nan 8.290 nan 0.000 0.573 198 Y N 0.284 120.519 120.300 -0.108 0.000 2.242 198 Y HA -0.070 4.488 4.550 0.014 0.000 0.291 198 Y C 3.353 179.166 175.900 -0.145 0.000 1.137 198 Y CA 2.186 60.231 58.100 -0.092 0.000 1.181 198 Y CB -0.369 38.035 38.460 -0.093 0.000 0.989 198 Y HN 0.633 nan 8.280 nan 0.000 0.527 199 T N -0.393 114.146 114.554 -0.025 0.000 2.708 199 T HA -0.202 4.156 4.350 0.014 0.000 0.266 199 T C 1.808 176.487 174.700 -0.036 0.000 1.037 199 T CA 1.399 63.480 62.100 -0.031 0.000 1.146 199 T CB -0.220 68.608 68.868 -0.067 0.000 0.865 199 T HN 0.234 nan 8.240 nan 0.000 0.435 200 Q N 0.421 120.189 119.800 -0.053 0.000 2.124 200 Q HA 0.064 4.412 4.340 0.014 0.000 0.202 200 Q C 2.230 178.203 176.000 -0.044 0.000 0.977 200 Q CA 1.002 56.778 55.803 -0.045 0.000 0.850 200 Q CB -0.564 28.143 28.738 -0.052 0.000 0.901 200 Q HN 0.518 nan 8.270 nan 0.000 0.429 201 M N -0.292 119.279 119.600 -0.049 0.000 2.080 201 M HA -0.171 4.317 4.480 0.014 0.000 0.260 201 M C 1.842 178.110 176.300 -0.052 0.000 1.068 201 M CA 1.473 56.760 55.300 -0.022 0.000 1.109 201 M CB -0.055 32.567 32.600 0.036 0.000 1.342 201 M HN 0.143 nan 8.290 nan 0.000 0.405 202 I N -0.193 120.313 120.570 -0.107 0.000 2.439 202 I HA -0.274 3.904 4.170 0.014 0.000 0.251 202 I C 2.395 178.446 176.117 -0.112 0.000 1.139 202 I CA 0.981 62.173 61.300 -0.179 0.000 1.438 202 I CB -0.423 37.393 38.000 -0.308 0.000 1.085 202 I HN 0.327 nan 8.210 nan 0.000 0.427 203 K N 0.658 121.020 120.400 -0.063 0.000 2.097 203 K HA -0.222 4.106 4.320 0.014 0.000 0.206 203 K C 2.333 178.919 176.600 -0.022 0.000 1.049 203 K CA 1.796 58.065 56.287 -0.030 0.000 0.933 203 K CB -0.103 32.391 32.500 -0.009 0.000 0.717 203 K HN 0.168 nan 8.250 nan 0.000 0.442 204 S N 0.440 116.130 115.700 -0.017 0.000 2.368 204 S HA -0.084 4.394 4.470 0.014 0.000 0.224 204 S C 1.910 176.512 174.600 0.004 0.000 1.029 204 S CA 1.049 59.276 58.200 0.046 0.000 0.988 204 S CB -0.277 62.994 63.200 0.118 0.000 0.838 204 S HN 0.374 nan 8.310 nan 0.000 0.462 205 I N 1.252 121.670 120.570 -0.253 0.000 2.208 205 I HA -0.157 4.021 4.170 0.014 0.000 0.245 205 I C 1.960 178.012 176.117 -0.108 0.000 1.097 205 I CA 1.172 62.223 61.300 -0.414 0.000 1.363 205 I CB -0.296 37.487 38.000 -0.361 0.000 1.051 205 I HN 0.304 nan 8.210 nan 0.000 0.413 206 L N 0.326 121.512 121.223 -0.061 0.000 2.552 206 L HA -0.069 4.279 4.340 0.014 0.000 0.227 206 L C 0.871 177.766 176.870 0.043 0.000 1.146 206 L CA 0.148 54.983 54.840 -0.007 0.000 0.858 206 L CB -0.622 41.425 42.059 -0.019 0.000 0.969 206 L HN 0.228 nan 8.230 nan 0.000 0.451 207 N N 0.951 119.681 118.700 0.050 0.000 2.895 207 N HA -0.018 4.731 4.740 0.014 0.000 0.277 207 N C -0.793 174.779 175.510 0.104 0.000 1.185 207 N CA 0.327 53.412 53.050 0.059 0.000 1.106 207 N CB -0.277 38.232 38.487 0.037 0.000 1.422 207 N HN 0.130 nan 8.380 nan 0.000 0.521 208 H N 0.732 119.812 119.070 0.016 0.000 2.974 208 H HA 0.154 4.718 4.556 0.014 0.000 0.366 208 H C 0.158 175.497 175.328 0.018 0.000 1.155 208 H CA -0.379 55.681 56.048 0.020 0.000 1.186 208 H CB 1.523 31.302 29.762 0.029 0.000 1.799 208 H HN 0.310 nan 8.280 nan 0.000 0.541 209 E N 1.907 122.058 120.200 -0.081 0.000 2.267 209 E HA -0.121 4.237 4.350 0.014 0.000 0.197 209 E C 0.752 177.457 176.600 0.176 0.000 0.998 209 E CA 0.968 57.387 56.400 0.031 0.000 0.830 209 E CB 0.201 29.865 29.700 -0.059 0.000 0.751 209 E HN 0.393 nan 8.360 nan 0.000 0.491 210 N N 0.049 119.000 118.700 0.419 0.000 2.336 210 N HA 0.134 4.882 4.740 0.014 0.000 0.189 210 N C -0.432 175.166 175.510 0.147 0.000 1.113 210 N CA 0.208 53.395 53.050 0.230 0.000 0.858 210 N CB 0.503 39.093 38.487 0.170 0.000 0.970 210 N HN 0.205 nan 8.380 nan 0.000 0.471 211 I N 1.006 121.669 120.570 0.156 0.000 2.339 211 I HA 0.191 4.369 4.170 0.014 0.000 0.290 211 I C 0.047 176.220 176.117 0.094 0.000 0.994 211 I CA -0.930 60.433 61.300 0.105 0.000 1.191 211 I CB 1.383 39.434 38.000 0.085 0.000 1.343 211 I HN -0.282 nan 8.210 nan 0.000 0.458 212 K N 6.400 126.861 120.400 0.101 0.000 2.235 212 K HA 0.535 4.863 4.320 0.014 0.000 0.266 212 K C -1.408 175.287 176.600 0.158 0.000 0.980 212 K CA -0.418 55.923 56.287 0.090 0.000 0.849 212 K CB 1.476 33.983 32.500 0.012 0.000 1.098 212 K HN 0.358 nan 8.250 nan 0.000 0.445 213 V N 4.446 124.424 119.914 0.106 0.000 2.398 213 V HA 0.369 4.497 4.120 0.014 0.000 0.286 213 V C -0.816 175.335 176.094 0.095 0.000 1.026 213 V CA -0.733 61.622 62.300 0.090 0.000 0.868 213 V CB 1.554 33.400 31.823 0.037 0.000 0.982 213 V HN 0.789 nan 8.190 nan 0.000 0.443 214 D N 5.064 125.526 120.400 0.103 0.000 2.425 214 D HA 0.519 5.167 4.640 0.014 0.000 0.240 214 D C -0.309 175.997 176.300 0.011 0.000 1.080 214 D CA -0.165 53.885 54.000 0.083 0.000 0.836 214 D CB 2.148 43.049 40.800 0.168 0.000 1.125 214 D HN 0.302 nan 8.370 nan 0.000 0.525 215 L N 1.358 122.578 121.223 -0.006 0.000 2.431 215 L HA 0.301 4.650 4.340 0.014 0.000 0.260 215 L C 1.014 177.859 176.870 -0.042 0.000 1.098 215 L CA -0.676 54.136 54.840 -0.047 0.000 0.800 215 L CB 0.503 42.530 42.059 -0.055 0.000 1.210 215 L HN 0.358 nan 8.230 nan 0.000 0.465 216 Q N 0.291 120.048 119.800 -0.071 0.000 2.468 216 Q HA -0.222 4.126 4.340 0.014 0.000 0.289 216 Q C -0.216 175.764 176.000 -0.034 0.000 1.299 216 Q CA 0.665 56.436 55.803 -0.055 0.000 0.838 216 Q CB -1.227 27.491 28.738 -0.034 0.000 1.195 216 Q HN 0.526 nan 8.270 nan 0.000 0.456 217 R N 0.776 121.253 120.500 -0.039 0.000 2.539 217 R HA 0.260 4.608 4.340 0.014 0.000 0.295 217 R C -0.929 175.362 176.300 -0.015 0.000 1.138 217 R CA -0.341 55.749 56.100 -0.017 0.000 0.936 217 R CB 1.152 31.451 30.300 -0.002 0.000 1.182 217 R HN 0.137 nan 8.270 nan 0.000 0.459 218 E N 3.312 123.511 120.200 -0.002 0.000 2.354 218 E HA 0.017 4.375 4.350 0.014 0.000 0.269 218 E C -0.444 176.197 176.600 0.067 0.000 1.036 218 E CA -0.313 56.102 56.400 0.026 0.000 0.876 218 E CB 0.845 30.553 29.700 0.013 0.000 1.009 218 E HN 0.319 nan 8.360 nan 0.000 0.416 219 F N 3.122 123.052 119.950 -0.033 0.000 2.563 219 F HA 0.164 4.699 4.527 0.013 0.000 0.363 219 F C -0.397 175.394 175.800 -0.015 0.000 1.123 219 F CA 0.113 58.108 58.000 -0.009 0.000 1.307 219 F CB 0.289 39.337 39.000 0.081 0.000 1.115 219 F HN 0.266 nan 8.300 nan 0.000 0.592 220 I N 7.323 127.384 120.570 -0.848 0.000 2.447 220 I HA 0.129 4.307 4.170 0.014 0.000 0.287 220 I C 0.662 176.091 176.117 -1.146 0.000 1.023 220 I CA -0.741 60.114 61.300 -0.742 0.000 1.083 220 I CB 1.815 39.613 38.000 -0.338 0.000 1.245 220 I HN 0.513 nan 8.210 nan 0.000 0.434 221 V N 4.891 124.209 119.914 -0.993 0.000 2.317 221 V HA -0.287 3.841 4.120 0.014 0.000 0.251 221 V C 2.269 178.129 176.094 -0.390 0.000 1.065 221 V CA 2.167 64.049 62.300 -0.696 0.000 1.049 221 V CB -0.484 31.065 31.823 -0.456 0.000 0.651 221 V HN 0.804 nan 8.190 nan 0.000 0.450 222 E N -0.559 119.448 120.200 -0.321 0.000 2.130 222 E HA -0.296 4.062 4.350 0.014 0.000 0.196 222 E C 2.202 178.654 176.600 -0.248 0.000 0.998 222 E CA 1.556 57.822 56.400 -0.222 0.000 0.806 222 E CB -0.159 29.440 29.700 -0.168 0.000 0.738 222 E HN 0.694 nan 8.360 nan 0.000 0.459 223 E N 0.095 120.156 120.200 -0.233 0.000 2.273 223 E HA -0.204 4.154 4.350 0.014 0.000 0.198 223 E C 2.047 178.643 176.600 -0.006 0.000 1.002 223 E CA 0.388 56.728 56.400 -0.100 0.000 0.828 223 E CB -0.024 29.725 29.700 0.081 0.000 0.747 223 E HN 0.162 nan 8.360 nan 0.000 0.491 224 R N -0.011 120.503 120.500 0.024 0.000 2.117 224 R HA -0.130 4.218 4.340 0.014 0.000 0.243 224 R C 2.202 178.554 176.300 0.087 0.000 1.143 224 R CA 1.721 57.904 56.100 0.139 0.000 0.968 224 R CB -0.473 29.889 30.300 0.103 0.000 0.863 224 R HN 0.211 nan 8.270 nan 0.000 0.444 225 T N -0.898 113.601 114.554 -0.092 0.000 3.007 225 T HA -0.093 4.265 4.350 0.014 0.000 0.270 225 T C 1.170 175.825 174.700 -0.075 0.000 1.107 225 T CA 1.128 63.166 62.100 -0.103 0.000 1.118 225 T CB -0.288 68.487 68.868 -0.156 0.000 0.889 225 T HN 0.558 nan 8.240 nan 0.000 0.506 226 H N -0.728 118.327 119.070 -0.026 0.000 2.547 226 H HA 0.152 4.716 4.556 0.014 0.000 0.272 226 H C -0.201 174.836 175.328 -0.486 0.000 0.989 226 H CA 0.207 56.081 56.048 -0.291 0.000 1.214 226 H CB 0.015 29.507 29.762 -0.450 0.000 1.389 226 H HN 0.377 nan 8.280 nan 0.000 0.577 227 Y N -0.339 120.034 120.300 0.121 0.000 2.549 227 Y HA 0.132 4.690 4.550 0.014 0.000 0.339 227 Y C 0.843 176.775 175.900 0.053 0.000 1.053 227 Y CA -1.224 56.931 58.100 0.091 0.000 1.105 227 Y CB 1.290 39.793 38.460 0.073 0.000 1.258 227 Y HN -0.052 nan 8.280 nan 0.000 0.478 228 D N -0.350 120.188 120.400 0.230 0.000 2.194 228 D HA -0.083 4.565 4.640 0.014 0.000 0.204 228 D C -0.068 176.342 176.300 0.184 0.000 0.964 228 D CA 1.695 55.804 54.000 0.182 0.000 0.846 228 D CB 0.298 41.219 40.800 0.201 0.000 0.962 228 D HN 0.555 nan 8.370 nan 0.000 0.490 229 H N -1.408 117.659 119.070 -0.006 0.000 3.046 229 H HA 0.380 4.944 4.556 0.014 0.000 0.361 229 H C -1.618 173.491 175.328 -0.366 0.000 1.235 229 H CA -0.624 55.272 56.048 -0.254 0.000 1.146 229 H CB 1.808 31.286 29.762 -0.473 0.000 1.859 229 H HN -0.354 nan 8.280 nan 0.000 0.548 230 V N 4.154 123.575 119.914 -0.822 0.000 2.540 230 V HA 0.364 4.492 4.120 0.014 0.000 0.302 230 V C -0.904 174.685 176.094 -0.842 0.000 1.035 230 V CA -0.597 61.315 62.300 -0.646 0.000 0.873 230 V CB 1.255 32.776 31.823 -0.504 0.000 0.992 230 V HN 0.558 nan 8.190 nan 0.000 0.428 231 F N 4.160 123.910 119.950 -0.333 0.000 2.388 231 F HA 0.482 5.016 4.527 0.013 0.000 0.358 231 F C -0.449 175.151 175.800 -0.334 0.000 1.122 231 F CA -0.509 57.311 58.000 -0.299 0.000 1.056 231 F CB 1.174 40.042 39.000 -0.221 0.000 1.155 231 F HN 0.482 nan 8.300 nan 0.000 0.461 232 Y N 2.707 122.764 120.300 -0.407 0.000 2.402 232 Y HA 0.298 4.856 4.550 0.013 0.000 0.332 232 Y C 0.709 176.499 175.900 -0.184 0.000 0.960 232 Y CA -0.677 57.154 58.100 -0.449 0.000 1.228 232 Y CB 1.400 39.368 38.460 -0.819 0.000 1.120 232 Y HN 0.591 nan 8.280 nan 0.000 0.491 233 S N 2.442 117.889 115.700 -0.421 0.000 2.575 233 S HA 0.385 4.864 4.470 0.014 0.000 0.237 233 S C 0.683 175.081 174.600 -0.337 0.000 0.975 233 S CA -0.046 58.008 58.200 -0.243 0.000 0.960 233 S CB -0.169 62.928 63.200 -0.171 0.000 0.822 233 S HN 0.761 nan 8.310 nan 0.000 0.472 234 G N 1.748 110.107 108.800 -0.735 0.000 2.557 234 G HA2 0.570 4.538 3.960 0.014 0.000 0.292 234 G HA3 0.570 4.538 3.960 0.014 0.000 0.292 234 G C -3.149 171.753 174.900 0.003 0.000 1.237 234 G CA -2.098 42.715 45.100 -0.478 0.000 0.978 234 G HN 0.223 nan 8.290 nan 0.000 0.498 235 P HA 0.070 nan 4.420 nan 0.000 0.267 235 P C 0.903 178.314 177.300 0.186 0.000 1.205 235 P CA -0.518 62.663 63.100 0.134 0.000 0.765 235 P CB 1.144 32.886 31.700 0.070 0.000 0.828 236 L N 4.432 125.709 121.223 0.090 0.000 2.079 236 L HA -0.205 4.143 4.340 0.014 0.000 0.210 236 L C 1.563 178.292 176.870 -0.234 0.000 1.081 236 L CA 2.204 56.983 54.840 -0.102 0.000 0.752 236 L CB -1.026 40.942 42.059 -0.152 0.000 0.896 236 L HN 0.339 nan 8.230 nan 0.000 0.433 237 D N -0.430 119.707 120.400 -0.438 0.000 2.117 237 D HA -0.151 4.498 4.640 0.014 0.000 0.198 237 D C 2.017 177.923 176.300 -0.656 0.000 0.982 237 D CA 1.317 54.821 54.000 -0.827 0.000 0.828 237 D CB -0.777 39.612 40.800 -0.685 0.000 0.967 237 D HN 0.386 nan 8.370 nan 0.000 0.464 238 A N 0.218 122.607 122.820 -0.718 0.000 1.933 238 A HA -0.094 4.234 4.320 0.014 0.000 0.218 238 A C 2.085 179.457 177.584 -0.354 0.000 1.175 238 A CA 1.165 52.671 52.037 -0.885 0.000 0.628 238 A CB -1.310 17.476 19.000 -0.356 0.000 0.814 238 A HN 0.249 nan 8.150 nan 0.000 0.444 239 F N -0.611 119.151 119.950 -0.313 0.000 2.154 239 F HA -0.214 4.320 4.527 0.013 0.000 0.301 239 F C 1.436 176.948 175.800 -0.479 0.000 1.087 239 F CA 1.631 59.369 58.000 -0.437 0.000 1.274 239 F CB -0.203 38.361 39.000 -0.725 0.000 1.009 239 F HN 0.333 nan 8.300 nan 0.000 0.485 240 Y N -0.087 120.193 120.300 -0.033 0.000 2.583 240 Y HA 0.315 4.873 4.550 0.013 0.000 0.294 240 Y C 1.497 177.343 175.900 -0.089 0.000 1.170 240 Y CA 0.014 58.104 58.100 -0.016 0.000 1.265 240 Y CB 0.086 38.686 38.460 0.233 0.000 1.119 240 Y HN 0.159 nan 8.280 nan 0.000 0.522 241 G N -0.444 108.285 108.800 -0.118 0.000 2.179 241 G HA2 -0.401 3.568 3.960 0.014 0.000 0.257 241 G HA3 -0.401 3.568 3.960 0.014 0.000 0.257 241 G C -0.018 174.928 174.900 0.077 0.000 1.010 241 G CA 0.283 45.338 45.100 -0.074 0.000 0.736 241 G HN 0.583 nan 8.290 nan 0.000 0.513 242 Y N -1.973 118.416 120.300 0.148 0.000 3.396 242 Y HA -0.365 4.194 4.550 0.016 0.000 0.214 242 Y C 2.117 178.132 175.900 0.192 0.000 1.203 242 Y CA 1.982 60.205 58.100 0.206 0.000 1.401 242 Y CB -2.303 36.230 38.460 0.122 0.000 1.409 242 Y HN 0.829 nan 8.280 nan 0.000 0.594 243 Q N -1.019 118.891 119.800 0.183 0.000 2.297 243 Q HA -0.197 4.152 4.340 0.014 0.000 0.208 243 Q C 0.895 176.788 176.000 -0.178 0.000 0.981 243 Q CA 2.172 57.916 55.803 -0.098 0.000 0.876 243 Q CB -0.442 28.102 28.738 -0.324 0.000 0.921 243 Q HN 0.791 nan 8.270 nan 0.000 0.446 244 Y N 0.346 120.704 120.300 0.097 0.000 2.507 244 Y HA 0.437 4.995 4.550 0.013 0.000 0.254 244 Y C 0.865 176.835 175.900 0.117 0.000 1.171 244 Y CA -0.179 57.902 58.100 -0.032 0.000 1.238 244 Y CB 1.252 39.487 38.460 -0.374 0.000 1.148 244 Y HN 0.315 nan 8.280 nan 0.000 0.525 245 G N 1.202 110.220 108.800 0.364 0.000 2.619 245 G HA2 -0.150 3.818 3.960 0.014 0.000 0.686 245 G HA3 -0.150 3.818 3.960 0.014 0.000 0.686 245 G C -0.974 174.161 174.900 0.391 0.000 1.256 245 G CA -1.274 44.007 45.100 0.302 0.000 0.826 245 G HN 0.179 nan 8.290 nan 0.000 0.619 246 R N -0.254 120.380 120.500 0.223 0.000 2.389 246 R HA 0.371 4.719 4.340 0.014 0.000 0.295 246 R C 0.813 177.228 176.300 0.192 0.000 1.075 246 R CA -0.474 55.744 56.100 0.197 0.000 1.005 246 R CB 0.571 30.872 30.300 0.003 0.000 0.987 246 R HN 0.465 nan 8.270 nan 0.000 0.452 247 L N 1.956 123.268 121.223 0.149 0.000 2.499 247 L HA 0.065 4.413 4.340 0.014 0.000 0.273 247 L C 1.245 178.227 176.870 0.188 0.000 1.195 247 L CA 0.012 54.841 54.840 -0.019 0.000 0.882 247 L CB 0.416 42.190 42.059 -0.475 0.000 1.133 247 L HN 0.728 nan 8.230 nan 0.000 0.483 248 G N 2.886 111.799 108.800 0.188 0.000 2.361 248 G HA2 0.267 4.235 3.960 0.014 0.000 0.260 248 G HA3 0.267 4.235 3.960 0.014 0.000 0.260 248 G C -1.126 173.968 174.900 0.324 0.000 1.261 248 G CA -0.013 45.249 45.100 0.269 0.000 0.897 248 G HN 0.393 nan 8.290 nan 0.000 0.499 249 Y N 0.763 121.239 120.300 0.293 0.000 2.545 249 Y HA 0.490 5.047 4.550 0.012 0.000 0.348 249 Y C 0.625 176.706 175.900 0.301 0.000 1.002 249 Y CA -1.005 57.295 58.100 0.334 0.000 1.039 249 Y CB 2.002 40.643 38.460 0.301 0.000 1.271 249 Y HN 0.313 nan 8.280 nan 0.000 0.467 250 R N 1.304 122.124 120.500 0.533 0.000 2.254 250 R HA 0.301 4.650 4.340 0.014 0.000 0.318 250 R C -0.331 176.210 176.300 0.401 0.000 1.031 250 R CA -0.278 56.068 56.100 0.410 0.000 0.905 250 R CB 1.638 32.173 30.300 0.390 0.000 1.050 250 R HN 0.664 nan 8.270 nan 0.000 0.456 251 T N 2.767 117.472 114.554 0.251 0.000 2.934 251 T HA 0.579 4.937 4.350 0.014 0.000 0.283 251 T C -0.195 174.425 174.700 -0.134 0.000 1.005 251 T CA -0.553 61.661 62.100 0.189 0.000 1.041 251 T CB 0.707 69.682 68.868 0.178 0.000 1.042 251 T HN 0.312 nan 8.240 nan 0.000 0.505 252 L N 3.054 123.896 121.223 -0.636 0.000 2.346 252 L HA 0.573 4.922 4.340 0.014 0.000 0.274 252 L C -0.432 175.991 176.870 -0.744 0.000 1.007 252 L CA -1.045 53.283 54.840 -0.854 0.000 0.818 252 L CB 1.896 43.161 42.059 -1.323 0.000 1.284 252 L HN 0.557 nan 8.230 nan 0.000 0.424 253 D N 1.941 122.008 120.400 -0.555 0.000 2.256 253 D HA 0.448 5.096 4.640 0.014 0.000 0.246 253 D C -1.069 174.937 176.300 -0.490 0.000 1.042 253 D CA -0.035 53.741 54.000 -0.373 0.000 0.841 253 D CB 2.035 42.759 40.800 -0.127 0.000 1.223 253 D HN 0.114 nan 8.370 nan 0.000 0.470 254 F N 1.252 121.161 119.950 -0.067 0.000 2.402 254 F HA 0.256 4.794 4.527 0.018 0.000 0.355 254 F C 0.936 176.642 175.800 -0.158 0.000 1.123 254 F CA -0.953 56.914 58.000 -0.220 0.000 1.021 254 F CB 1.612 40.178 39.000 -0.724 0.000 1.160 254 F HN -0.124 nan 8.300 nan 0.000 0.451 255 K N 5.107 125.624 120.400 0.197 0.000 2.285 255 K HA 0.192 4.520 4.320 0.014 0.000 0.286 255 K C -0.429 176.309 176.600 0.231 0.000 1.072 255 K CA -0.490 55.914 56.287 0.195 0.000 0.913 255 K CB 0.678 33.347 32.500 0.283 0.000 1.067 255 K HN 0.602 nan 8.250 nan 0.000 0.479 256 K N 5.474 125.979 120.400 0.175 0.000 2.201 256 K HA 0.242 4.570 4.320 0.014 0.000 0.278 256 K C -1.060 175.716 176.600 0.294 0.000 1.027 256 K CA -0.508 55.926 56.287 0.244 0.000 0.909 256 K CB 0.468 33.080 32.500 0.188 0.000 1.062 256 K HN 0.510 nan 8.250 nan 0.000 0.465 257 F N -0.812 119.181 119.950 0.072 0.000 2.645 257 F HA 0.485 5.020 4.527 0.014 0.000 0.310 257 F C -1.152 174.659 175.800 0.018 0.000 1.102 257 F CA -0.963 57.046 58.000 0.015 0.000 0.952 257 F CB 1.671 40.643 39.000 -0.046 0.000 1.326 257 F HN 0.179 nan 8.300 nan 0.000 0.456 258 T N 1.627 116.262 114.554 0.135 0.000 2.807 258 T HA 0.406 4.765 4.350 0.014 0.000 0.279 258 T C -1.972 172.861 174.700 0.222 0.000 0.993 258 T CA -0.436 61.697 62.100 0.054 0.000 0.970 258 T CB 1.125 70.014 68.868 0.034 0.000 0.950 258 T HN 0.630 nan 8.240 nan 0.000 0.441 259 Y N 2.158 122.479 120.300 0.035 0.000 2.446 259 Y HA 0.520 5.079 4.550 0.014 0.000 0.345 259 Y C -0.171 175.782 175.900 0.088 0.000 0.984 259 Y CA -1.216 56.963 58.100 0.132 0.000 1.058 259 Y CB 1.869 40.467 38.460 0.230 0.000 1.220 259 Y HN 0.462 nan 8.280 nan 0.000 0.455 260 Q N 3.875 123.445 119.800 -0.383 0.000 2.406 260 Q HA 0.552 4.900 4.340 0.014 0.000 0.242 260 Q C 0.115 175.956 176.000 -0.264 0.000 1.036 260 Q CA 0.798 56.448 55.803 -0.256 0.000 0.904 260 Q CB 0.115 28.715 28.738 -0.229 0.000 1.244 260 Q HN 1.007 nan 8.270 nan 0.000 0.478 261 G N 2.944 111.745 108.800 0.003 0.000 2.395 261 G HA2 -0.157 3.811 3.960 0.014 0.000 0.201 261 G HA3 -0.157 3.811 3.960 0.014 0.000 0.201 261 G C -1.433 173.654 174.900 0.312 0.000 1.206 261 G CA -0.344 44.829 45.100 0.123 0.000 1.210 261 G HN 0.556 nan 8.290 nan 0.000 0.557 262 D N -0.342 120.292 120.400 0.389 0.000 2.453 262 D HA 0.544 5.192 4.640 0.014 0.000 0.238 262 D C 0.630 177.107 176.300 0.296 0.000 1.088 262 D CA -0.596 53.609 54.000 0.343 0.000 0.854 262 D CB 1.108 42.055 40.800 0.244 0.000 1.076 262 D HN 0.380 nan 8.370 nan 0.000 0.533 263 Y N 3.837 124.158 120.300 0.035 0.000 2.133 263 Y HA -0.175 4.382 4.550 0.012 0.000 0.287 263 Y C 1.974 177.748 175.900 -0.210 0.000 1.134 263 Y CA 2.272 60.121 58.100 -0.418 0.000 1.133 263 Y CB 0.481 38.746 38.460 -0.325 0.000 0.987 263 Y HN 0.560 nan 8.280 nan 0.000 0.502 264 Q N -2.655 117.080 119.800 -0.107 0.000 2.143 264 Q HA 0.306 4.655 4.340 0.014 0.000 0.242 264 Q C 1.313 177.185 176.000 -0.213 0.000 0.790 264 Q CA 0.520 56.204 55.803 -0.197 0.000 0.954 264 Q CB 0.823 29.519 28.738 -0.070 0.000 1.155 264 Q HN 0.349 nan 8.270 nan 0.000 0.474 265 G N 1.213 109.882 108.800 -0.219 0.000 2.162 265 G HA2 -0.334 3.634 3.960 0.014 0.000 0.260 265 G HA3 -0.334 3.634 3.960 0.014 0.000 0.260 265 G C 0.176 174.543 174.900 -0.888 0.000 0.976 265 G CA 0.313 45.207 45.100 -0.344 0.000 0.655 265 G HN 0.914 nan 8.290 nan 0.000 0.533 266 C N -3.615 115.061 119.300 -1.039 0.000 3.318 266 C HA 0.913 5.381 4.460 0.014 0.000 0.322 266 C C 1.722 176.276 174.990 -0.728 0.000 1.398 266 C CA -0.097 58.323 59.018 -0.998 0.000 1.339 266 C CB 1.306 28.776 27.740 -0.449 0.000 1.668 266 C HN 1.525 nan 8.230 nan 0.000 0.462 267 A N 0.485 123.036 122.820 -0.449 0.000 1.873 267 A HA 0.386 4.714 4.320 0.014 0.000 0.215 267 A C 0.720 178.086 177.584 -0.362 0.000 1.186 267 A CA 1.830 53.580 52.037 -0.478 0.000 0.616 267 A CB -0.480 18.166 19.000 -0.591 0.000 0.823 267 A HN 1.375 nan 8.150 nan 0.000 0.442 268 V N -0.348 119.452 119.914 -0.191 0.000 2.623 268 V HA 0.496 4.624 4.120 0.014 0.000 0.304 268 V C -0.883 175.155 176.094 -0.093 0.000 1.054 268 V CA -0.318 61.934 62.300 -0.080 0.000 0.882 268 V CB 1.468 33.295 31.823 0.008 0.000 1.002 268 V HN 0.490 nan 8.190 nan 0.000 0.424 269 M N 5.065 124.639 119.600 -0.044 0.000 2.125 269 M HA 0.593 5.081 4.480 0.014 0.000 0.321 269 M C -0.582 175.676 176.300 -0.071 0.000 0.983 269 M CA -0.277 54.961 55.300 -0.104 0.000 0.934 269 M CB 0.954 33.492 32.600 -0.103 0.000 1.542 269 M HN 0.582 nan 8.290 nan 0.000 0.424 270 N N 3.442 122.063 118.700 -0.131 0.000 2.525 270 N HA 0.258 5.006 4.740 0.014 0.000 0.271 270 N C -1.703 173.678 175.510 -0.216 0.000 1.194 270 N CA 0.296 53.327 53.050 -0.032 0.000 0.964 270 N CB 0.392 38.814 38.487 -0.109 0.000 1.126 270 N HN 0.549 nan 8.380 nan 0.000 0.452 271 Y N 0.147 120.551 120.300 0.174 0.000 2.555 271 Y HA 0.246 4.804 4.550 0.013 0.000 0.326 271 Y C 0.529 176.506 175.900 0.128 0.000 0.984 271 Y CA -0.780 57.376 58.100 0.093 0.000 1.298 271 Y CB 0.793 39.257 38.460 0.007 0.000 1.094 271 Y HN 0.587 nan 8.280 nan 0.000 0.500 272 C N 0.112 119.509 119.300 0.163 0.000 2.500 272 C HA 0.011 4.480 4.460 0.014 0.000 0.273 272 C C 1.508 176.555 174.990 0.096 0.000 1.428 272 C CA 0.242 59.368 59.018 0.180 0.000 1.766 272 C CB -0.671 27.049 27.740 -0.033 0.000 1.817 272 C HN 0.743 nan 8.230 nan 0.000 0.543 273 S N 0.674 116.402 115.700 0.047 0.000 2.610 273 S HA 0.309 4.788 4.470 0.014 0.000 0.273 273 S C 1.221 175.807 174.600 -0.024 0.000 1.274 273 S CA -0.311 57.885 58.200 -0.006 0.000 1.023 273 S CB 1.090 64.280 63.200 -0.017 0.000 0.962 273 S HN 0.391 nan 8.310 nan 0.000 0.523 274 V N 1.420 121.312 119.914 -0.036 0.000 3.041 274 V HA 0.048 4.176 4.120 0.014 0.000 0.260 274 V C 1.387 177.444 176.094 -0.062 0.000 1.105 274 V CA 1.548 63.819 62.300 -0.048 0.000 1.125 274 V CB -1.060 30.744 31.823 -0.031 0.000 0.730 274 V HN 0.780 nan 8.190 nan 0.000 0.479 275 D N 0.657 121.022 120.400 -0.058 0.000 2.351 275 D HA 0.003 4.651 4.640 0.014 0.000 0.216 275 D C 0.494 176.725 176.300 -0.116 0.000 0.968 275 D CA 0.803 54.763 54.000 -0.066 0.000 0.899 275 D CB 0.046 40.817 40.800 -0.048 0.000 0.907 275 D HN 0.476 nan 8.370 nan 0.000 0.514 276 V N 1.327 121.138 119.914 -0.171 0.000 2.384 276 V HA 0.185 4.313 4.120 0.014 0.000 0.287 276 V C -1.432 174.433 176.094 -0.383 0.000 1.020 276 V CA -1.238 60.838 62.300 -0.373 0.000 0.850 276 V CB 1.933 33.481 31.823 -0.458 0.000 0.987 276 V HN -0.056 nan 8.190 nan 0.000 0.436 277 P HA -0.034 nan 4.420 nan 0.000 0.222 277 P C 0.078 177.334 177.300 -0.072 0.000 1.153 277 P CA 0.817 63.862 63.100 -0.093 0.000 0.798 277 P CB 0.064 31.836 31.700 0.120 0.000 0.796 278 Y N -0.946 119.227 120.300 -0.213 0.000 2.301 278 Y HA 0.452 5.013 4.550 0.017 0.000 0.325 278 Y C 1.867 177.634 175.900 -0.222 0.000 1.203 278 Y CA -0.558 57.219 58.100 -0.538 0.000 1.255 278 Y CB -0.686 37.249 38.460 -0.875 0.000 1.232 278 Y HN -0.254 nan 8.280 nan 0.000 0.501 279 T N -0.650 113.873 114.554 -0.052 0.000 2.896 279 T HA 0.123 4.481 4.350 0.014 0.000 0.263 279 T C 0.352 175.224 174.700 0.286 0.000 1.050 279 T CA 0.776 62.870 62.100 -0.010 0.000 1.140 279 T CB -0.191 68.565 68.868 -0.186 0.000 0.877 279 T HN 0.862 nan 8.240 nan 0.000 0.457 280 R N -0.407 120.285 120.500 0.320 0.000 2.716 280 R HA 0.691 5.039 4.340 0.014 0.000 0.271 280 R C -1.986 174.522 176.300 0.347 0.000 1.028 280 R CA -1.095 55.257 56.100 0.420 0.000 0.883 280 R CB 0.946 31.423 30.300 0.296 0.000 1.250 280 R HN 0.182 nan 8.270 nan 0.000 0.465 281 I N 1.604 122.386 120.570 0.354 0.000 2.436 281 I HA 0.331 4.509 4.170 0.014 0.000 0.289 281 I C -0.353 175.842 176.117 0.130 0.000 1.010 281 I CA -0.910 60.525 61.300 0.223 0.000 1.098 281 I CB 2.489 40.660 38.000 0.286 0.000 1.266 281 I HN 0.796 nan 8.210 nan 0.000 0.434 282 T N 1.417 115.994 114.554 0.038 0.000 2.824 282 T HA 0.441 4.800 4.350 0.014 0.000 0.280 282 T C -0.535 173.954 174.700 -0.351 0.000 0.995 282 T CA -0.762 61.242 62.100 -0.160 0.000 1.009 282 T CB 1.992 70.734 68.868 -0.210 0.000 0.955 282 T HN 0.623 nan 8.240 nan 0.000 0.452 283 E N 1.727 121.705 120.200 -0.370 0.000 2.101 283 E HA 0.199 4.557 4.350 0.014 0.000 0.260 283 E C 0.668 177.039 176.600 -0.381 0.000 0.897 283 E CA -0.770 55.462 56.400 -0.281 0.000 0.744 283 E CB 0.383 30.059 29.700 -0.040 0.000 1.140 283 E HN 0.759 nan 8.360 nan 0.000 0.419 284 H N 4.394 123.277 119.070 -0.312 0.000 2.353 284 H HA -0.163 4.401 4.556 0.013 0.000 0.300 284 H C 1.764 176.919 175.328 -0.289 0.000 1.090 284 H CA 1.902 57.763 56.048 -0.311 0.000 1.327 284 H CB 0.220 29.797 29.762 -0.309 0.000 1.383 284 H HN 0.525 nan 8.280 nan 0.000 0.508 285 K N 0.725 121.038 120.400 -0.144 0.000 2.218 285 K HA -0.208 4.120 4.320 0.014 0.000 0.205 285 K C 1.465 177.892 176.600 -0.288 0.000 1.046 285 K CA 1.628 57.793 56.287 -0.203 0.000 0.933 285 K CB -0.551 31.840 32.500 -0.182 0.000 0.728 285 K HN 0.255 nan 8.250 nan 0.000 0.454 286 Y N 0.116 120.249 120.300 -0.278 0.000 2.571 286 Y HA 0.009 4.567 4.550 0.014 0.000 0.294 286 Y C 1.235 177.027 175.900 -0.181 0.000 1.141 286 Y CA 0.740 58.694 58.100 -0.242 0.000 1.308 286 Y CB -0.074 38.219 38.460 -0.278 0.000 1.002 286 Y HN 0.016 nan 8.280 nan 0.000 0.551 287 F N -1.873 118.059 119.950 -0.031 0.000 2.661 287 F HA -0.013 4.521 4.527 0.013 0.000 0.298 287 F C 0.983 176.611 175.800 -0.286 0.000 1.137 287 F CA 0.277 58.167 58.000 -0.183 0.000 1.454 287 F CB 0.203 39.015 39.000 -0.313 0.000 1.103 287 F HN -0.276 nan 8.300 nan 0.000 0.577 288 S N 0.383 115.887 115.700 -0.326 0.000 2.078 288 S HA 0.210 4.688 4.470 0.014 0.000 0.168 288 S C -1.950 172.096 174.600 -0.923 0.000 1.542 288 S CA -0.925 56.574 58.200 -1.169 0.000 1.223 288 S CB 0.481 63.053 63.200 -1.047 0.000 1.152 288 S HN -0.096 nan 8.310 nan 0.000 0.452 289 P HA -0.068 nan 4.420 nan 0.000 0.223 289 P C 0.943 178.222 177.300 -0.036 0.000 1.144 289 P CA 0.644 63.693 63.100 -0.085 0.000 0.783 289 P CB -0.144 31.675 31.700 0.197 0.000 0.771 290 W N -0.486 120.853 121.300 0.066 0.000 3.180 290 W HA 0.259 4.927 4.660 0.014 0.000 0.254 290 W C 0.077 176.589 176.519 -0.012 0.000 1.318 290 W CA -0.288 57.075 57.345 0.031 0.000 1.608 290 W CB -0.756 28.731 29.460 0.045 0.000 1.124 290 W HN -0.104 nan 8.180 nan 0.000 0.694 291 E N 1.123 121.042 120.200 -0.468 0.000 2.221 291 E HA 0.345 4.703 4.350 0.014 0.000 0.268 291 E C -0.732 175.636 176.600 -0.387 0.000 0.933 291 E CA -0.894 55.273 56.400 -0.388 0.000 0.809 291 E CB 1.648 31.099 29.700 -0.414 0.000 1.190 291 E HN 0.005 nan 8.360 nan 0.000 0.406 292 Q N 1.428 120.941 119.800 -0.479 0.000 2.340 292 Q HA 0.362 4.710 4.340 0.014 0.000 0.268 292 Q C -1.231 174.381 176.000 -0.647 0.000 1.031 292 Q CA -0.645 54.908 55.803 -0.416 0.000 0.804 292 Q CB 1.751 30.353 28.738 -0.225 0.000 1.286 292 Q HN 0.440 nan 8.270 nan 0.000 0.448 293 H N 1.406 120.399 119.070 -0.128 0.000 2.759 293 H HA 0.145 4.710 4.556 0.014 0.000 0.354 293 H C -0.376 174.907 175.328 -0.075 0.000 1.074 293 H CA -0.536 55.452 56.048 -0.100 0.000 1.226 293 H CB 1.892 31.584 29.762 -0.118 0.000 1.648 293 H HN 0.666 nan 8.280 nan 0.000 0.529 294 D N 2.164 122.598 120.400 0.057 0.000 2.137 294 D HA -0.010 4.638 4.640 0.014 0.000 0.202 294 D C 1.330 177.649 176.300 0.033 0.000 0.970 294 D CA 0.779 54.794 54.000 0.025 0.000 0.837 294 D CB 0.318 41.122 40.800 0.006 0.000 0.981 294 D HN 0.625 nan 8.370 nan 0.000 0.475 295 G N -0.470 108.352 108.800 0.036 0.000 2.425 295 G HA2 0.407 4.375 3.960 0.014 0.000 0.302 295 G HA3 0.407 4.375 3.960 0.014 0.000 0.302 295 G C -0.809 174.100 174.900 0.015 0.000 1.159 295 G CA -0.206 44.905 45.100 0.018 0.000 0.865 295 G HN 0.041 nan 8.290 nan 0.000 0.515 296 S N 0.024 115.742 115.700 0.030 0.000 2.672 296 S HA 0.461 4.939 4.470 0.014 0.000 0.291 296 S C -0.587 173.972 174.600 -0.068 0.000 1.145 296 S CA -0.570 57.635 58.200 0.007 0.000 1.013 296 S CB 1.283 64.555 63.200 0.120 0.000 1.017 296 S HN 0.488 nan 8.310 nan 0.000 0.487 297 V N 5.003 124.835 119.914 -0.137 0.000 2.432 297 V HA 0.465 4.593 4.120 0.014 0.000 0.275 297 V C 0.064 176.028 176.094 -0.215 0.000 1.043 297 V CA -0.409 61.775 62.300 -0.193 0.000 0.925 297 V CB 0.556 32.255 31.823 -0.206 0.000 0.985 297 V HN 1.018 nan 8.190 nan 0.000 0.466 298 C N 4.243 123.241 119.300 -0.504 0.000 2.707 298 C HA 0.615 5.083 4.460 0.014 0.000 0.313 298 C C -0.530 174.276 174.990 -0.306 0.000 1.209 298 C CA -1.057 57.583 59.018 -0.630 0.000 1.635 298 C CB 1.572 28.520 27.740 -1.319 0.000 2.206 298 C HN 0.804 nan 8.230 nan 0.000 0.485 299 Y N 0.790 120.967 120.300 -0.206 0.000 2.350 299 Y HA 0.347 4.906 4.550 0.015 0.000 0.338 299 Y C 0.327 176.294 175.900 0.111 0.000 0.961 299 Y CA -0.826 57.310 58.100 0.060 0.000 1.100 299 Y CB 1.295 39.859 38.460 0.174 0.000 1.179 299 Y HN 0.542 nan 8.280 nan 0.000 0.454 300 K N 3.501 124.078 120.400 0.294 0.000 2.258 300 K HA 0.101 4.429 4.320 0.014 0.000 0.284 300 K C -0.390 176.210 176.600 0.000 0.000 1.051 300 K CA -0.291 55.975 56.287 -0.034 0.000 0.923 300 K CB 1.078 33.400 32.500 -0.297 0.000 1.046 300 K HN 0.597 nan 8.250 nan 0.000 0.474 301 E N 3.690 123.855 120.200 -0.059 0.000 2.175 301 E HA 0.189 4.547 4.350 0.014 0.000 0.278 301 E C -1.369 175.034 176.600 -0.329 0.000 0.969 301 E CA -0.671 55.702 56.400 -0.045 0.000 0.796 301 E CB 0.696 30.523 29.700 0.211 0.000 1.104 301 E HN 0.372 nan 8.360 nan 0.000 0.395 302 Y N 1.499 121.726 120.300 -0.123 0.000 2.446 302 Y HA 0.322 4.878 4.550 0.010 0.000 0.345 302 Y C 0.219 176.002 175.900 -0.195 0.000 0.984 302 Y CA -0.844 57.192 58.100 -0.106 0.000 1.058 302 Y CB 2.275 40.690 38.460 -0.077 0.000 1.220 302 Y HN 0.350 nan 8.280 nan 0.000 0.455 303 S N 3.546 119.238 115.700 -0.015 0.000 2.475 303 S HA 0.877 5.355 4.470 0.014 0.000 0.298 303 S C -0.724 173.862 174.600 -0.023 0.000 1.119 303 S CA -0.638 57.517 58.200 -0.074 0.000 1.085 303 S CB 0.464 63.573 63.200 -0.152 0.000 1.028 303 S HN 0.819 nan 8.310 nan 0.000 0.489 304 R N 1.734 122.231 120.500 -0.004 0.000 2.747 304 R HA 0.756 5.105 4.340 0.014 0.000 0.272 304 R C -1.065 175.282 176.300 0.078 0.000 1.032 304 R CA -1.156 54.962 56.100 0.030 0.000 0.896 304 R CB 0.559 30.868 30.300 0.014 0.000 1.253 304 R HN 0.580 nan 8.270 nan 0.000 0.461 305 A N 0.700 123.573 122.820 0.089 0.000 2.488 305 A HA 0.242 4.570 4.320 0.014 0.000 0.249 305 A C 0.065 177.722 177.584 0.121 0.000 1.083 305 A CA -0.373 51.738 52.037 0.123 0.000 0.768 305 A CB 0.091 19.153 19.000 0.103 0.000 1.017 305 A HN 0.711 nan 8.150 nan 0.000 0.496 306 C N 3.756 123.158 119.300 0.170 0.000 2.555 306 C HA 0.456 4.924 4.460 0.014 0.000 0.385 306 C C 0.592 175.642 174.990 0.101 0.000 1.296 306 C CA -0.260 58.853 59.018 0.159 0.000 1.757 306 C CB -1.728 26.160 27.740 0.246 0.000 2.445 306 C HN 0.949 nan 8.230 nan 0.000 0.571 307 E N 2.071 122.307 120.200 0.060 0.000 2.664 307 E HA 0.303 4.661 4.350 0.014 0.000 0.245 307 E C -0.442 176.150 176.600 -0.013 0.000 1.016 307 E CA -0.717 55.696 56.400 0.021 0.000 0.963 307 E CB 0.443 30.155 29.700 0.020 0.000 1.360 307 E HN 0.638 nan 8.360 nan 0.000 0.472 308 E N 2.062 122.242 120.200 -0.032 0.000 2.480 308 E HA -0.065 4.293 4.350 0.014 0.000 0.258 308 E C -0.502 176.085 176.600 -0.022 0.000 0.984 308 E CA 0.237 56.605 56.400 -0.054 0.000 0.930 308 E CB 0.034 29.708 29.700 -0.044 0.000 0.936 308 E HN 0.434 nan 8.360 nan 0.000 0.466 309 N N 1.781 120.468 118.700 -0.022 0.000 2.863 309 N HA -0.159 4.589 4.740 0.014 0.000 0.245 309 N C -0.723 174.804 175.510 0.028 0.000 1.001 309 N CA 0.995 54.051 53.050 0.010 0.000 0.901 309 N CB -0.881 37.616 38.487 0.016 0.000 1.124 309 N HN 0.491 nan 8.380 nan 0.000 0.582 310 D N 1.079 121.496 120.400 0.029 0.000 2.341 310 D HA 0.284 4.933 4.640 0.014 0.000 0.245 310 D C 1.109 177.444 176.300 0.058 0.000 1.106 310 D CA -0.135 53.904 54.000 0.065 0.000 0.905 310 D CB 0.847 41.693 40.800 0.077 0.000 1.202 310 D HN 0.158 nan 8.370 nan 0.000 0.426 311 I N 3.534 124.171 120.570 0.111 0.000 2.556 311 I HA 0.085 4.263 4.170 0.014 0.000 0.284 311 I C -2.008 174.098 176.117 -0.019 0.000 1.114 311 I CA -1.539 59.767 61.300 0.010 0.000 1.418 311 I CB 0.556 38.572 38.000 0.027 0.000 1.394 311 I HN 0.020 nan 8.210 nan 0.000 0.552 312 P HA 0.214 nan 4.420 nan 0.000 0.286 312 P C -0.980 176.127 177.300 -0.321 0.000 1.269 312 P CA 0.091 62.949 63.100 -0.402 0.000 0.787 312 P CB 0.800 31.823 31.700 -1.128 0.000 0.920 313 Y N 1.074 121.425 120.300 0.085 0.000 2.808 313 Y HA 0.274 4.833 4.550 0.015 0.000 0.244 313 Y C 0.414 176.394 175.900 0.132 0.000 1.033 313 Y CA 0.672 58.771 58.100 -0.000 0.000 1.415 313 Y CB -0.091 38.238 38.460 -0.219 0.000 1.420 313 Y HN 0.182 nan 8.280 nan 0.000 0.484 314 Y N 2.795 123.517 120.300 0.703 0.000 2.334 314 Y HA 0.386 4.944 4.550 0.012 0.000 0.336 314 Y C -2.476 173.626 175.900 0.336 0.000 0.960 314 Y CA -3.230 55.195 58.100 0.542 0.000 1.164 314 Y CB 0.794 39.518 38.460 0.440 0.000 1.155 314 Y HN -0.090 nan 8.280 nan 0.000 0.478 315 P HA 0.124 nan 4.420 nan 0.000 0.276 315 P C 0.498 177.677 177.300 -0.202 0.000 1.243 315 P CA 0.194 62.945 63.100 -0.582 0.000 0.768 315 P CB 1.387 32.526 31.700 -0.935 0.000 0.856 316 I N 3.196 123.728 120.570 -0.063 0.000 2.202 316 I HA -0.161 4.017 4.170 0.014 0.000 0.242 316 I C 1.163 177.208 176.117 -0.119 0.000 1.091 316 I CA 0.643 61.939 61.300 -0.007 0.000 1.368 316 I CB -0.478 37.593 38.000 0.119 0.000 1.058 316 I HN 0.432 nan 8.210 nan 0.000 0.410 317 R N 1.195 121.666 120.500 -0.047 0.000 3.333 317 R HA -0.168 4.180 4.340 0.014 0.000 0.256 317 R C -0.189 176.081 176.300 -0.050 0.000 1.010 317 R CA 0.036 56.100 56.100 -0.059 0.000 0.680 317 R CB -1.643 28.505 30.300 -0.254 0.000 1.102 317 R HN 0.441 nan 8.270 nan 0.000 0.440 318 Q N 0.262 120.059 119.800 -0.004 0.000 2.173 318 Q HA 0.223 4.572 4.340 0.014 0.000 0.186 318 Q C 1.828 177.834 176.000 0.009 0.000 1.018 318 Q CA -0.089 55.701 55.803 -0.021 0.000 1.064 318 Q CB 0.211 28.940 28.738 -0.015 0.000 1.130 318 Q HN 0.384 nan 8.270 nan 0.000 0.553 319 M N -1.557 118.044 119.600 0.001 0.000 2.213 319 M HA 0.025 4.513 4.480 0.014 0.000 0.263 319 M C 1.579 177.889 176.300 0.017 0.000 1.062 319 M CA 2.239 57.541 55.300 0.004 0.000 1.105 319 M CB -0.763 31.835 32.600 -0.004 0.000 1.385 319 M HN 0.540 nan 8.290 nan 0.000 0.417 320 G N 0.573 109.389 108.800 0.027 0.000 2.402 320 G HA2 -0.141 3.827 3.960 0.014 0.000 0.216 320 G HA3 -0.141 3.827 3.960 0.014 0.000 0.216 320 G C 1.261 176.193 174.900 0.053 0.000 1.162 320 G CA 0.907 46.028 45.100 0.035 0.000 0.777 320 G HN 0.505 nan 8.290 nan 0.000 0.539 321 E N -0.068 120.182 120.200 0.083 0.000 2.072 321 E HA 0.035 4.393 4.350 0.014 0.000 0.190 321 E C 2.619 179.301 176.600 0.136 0.000 0.982 321 E CA 0.686 57.163 56.400 0.128 0.000 0.803 321 E CB -0.146 29.690 29.700 0.227 0.000 0.755 321 E HN 0.178 nan 8.360 nan 0.000 0.453 322 M N 0.049 119.725 119.600 0.126 0.000 2.213 322 M HA -0.009 4.479 4.480 0.014 0.000 0.263 322 M C 2.172 178.496 176.300 0.041 0.000 1.062 322 M CA 1.237 56.596 55.300 0.098 0.000 1.105 322 M CB -0.980 31.653 32.600 0.055 0.000 1.385 322 M HN 0.165 nan 8.290 nan 0.000 0.417 323 A N 0.156 122.987 122.820 0.019 0.000 1.872 323 A HA -0.115 4.213 4.320 0.014 0.000 0.214 323 A C 2.189 179.747 177.584 -0.043 0.000 1.187 323 A CA 1.162 53.188 52.037 -0.019 0.000 0.614 323 A CB -0.860 18.127 19.000 -0.023 0.000 0.826 323 A HN 0.408 nan 8.150 nan 0.000 0.442 324 L N -0.488 120.728 121.223 -0.012 0.000 2.046 324 L HA -0.124 4.224 4.340 0.014 0.000 0.208 324 L C 2.211 179.094 176.870 0.022 0.000 1.077 324 L CA 2.057 56.887 54.840 -0.017 0.000 0.747 324 L CB -0.744 41.358 42.059 0.071 0.000 0.896 324 L HN 0.352 nan 8.230 nan 0.000 0.432 325 L N -0.100 121.165 121.223 0.069 0.000 2.013 325 L HA -0.243 4.105 4.340 0.014 0.000 0.212 325 L C 2.483 179.386 176.870 0.054 0.000 1.073 325 L CA 2.106 57.011 54.840 0.108 0.000 0.753 325 L CB -0.870 41.250 42.059 0.100 0.000 0.890 325 L HN 0.396 nan 8.230 nan 0.000 0.432 326 E N -0.117 120.070 120.200 -0.022 0.000 2.171 326 E HA -0.251 4.108 4.350 0.014 0.000 0.197 326 E C 2.114 178.631 176.600 -0.138 0.000 0.997 326 E CA 1.557 57.916 56.400 -0.067 0.000 0.810 326 E CB -0.093 29.562 29.700 -0.074 0.000 0.738 326 E HN 0.532 nan 8.360 nan 0.000 0.467 327 K N -1.187 119.051 120.400 -0.270 0.000 2.057 327 K HA -0.131 4.197 4.320 0.014 0.000 0.206 327 K C 2.119 178.476 176.600 -0.406 0.000 1.050 327 K CA 1.375 57.331 56.287 -0.551 0.000 0.935 327 K CB -0.257 31.576 32.500 -1.111 0.000 0.715 327 K HN 0.265 nan 8.250 nan 0.000 0.439 328 Y N 1.306 121.556 120.300 -0.084 0.000 2.163 328 Y HA -0.153 4.405 4.550 0.013 0.000 0.288 328 Y C 2.154 178.012 175.900 -0.070 0.000 1.136 328 Y CA 0.835 58.922 58.100 -0.023 0.000 1.147 328 Y CB -0.262 38.234 38.460 0.060 0.000 0.987 328 Y HN -0.070 nan 8.280 nan 0.000 0.509 329 L N -0.375 120.913 121.223 0.109 0.000 2.127 329 L HA -0.243 4.105 4.340 0.014 0.000 0.211 329 L C 2.533 179.448 176.870 0.074 0.000 1.089 329 L CA 1.627 56.529 54.840 0.102 0.000 0.757 329 L CB -0.822 41.245 42.059 0.013 0.000 0.899 329 L HN 0.293 nan 8.230 nan 0.000 0.434 330 S N -0.352 115.343 115.700 -0.009 0.000 2.453 330 S HA -0.055 4.424 4.470 0.014 0.000 0.231 330 S C 1.847 176.439 174.600 -0.013 0.000 1.005 330 S CA 0.557 58.747 58.200 -0.017 0.000 0.949 330 S CB -0.329 62.833 63.200 -0.063 0.000 0.774 330 S HN 0.382 nan 8.310 nan 0.000 0.510 331 L N 0.957 122.140 121.223 -0.067 0.000 2.084 331 L HA 0.148 4.496 4.340 0.014 0.000 0.202 331 L C 3.259 180.151 176.870 0.036 0.000 1.074 331 L CA 1.011 55.778 54.840 -0.122 0.000 0.757 331 L CB -1.061 40.686 42.059 -0.520 0.000 0.918 331 L HN 0.437 nan 8.230 nan 0.000 0.444 332 A N 0.383 123.264 122.820 0.101 0.000 1.892 332 A HA -0.245 4.083 4.320 0.014 0.000 0.218 332 A C 2.043 179.774 177.584 0.245 0.000 1.188 332 A CA 1.858 54.065 52.037 0.283 0.000 0.631 332 A CB -0.552 18.580 19.000 0.220 0.000 0.822 332 A HN 0.467 nan 8.150 nan 0.000 0.447 333 E N -0.733 119.605 120.200 0.230 0.000 2.478 333 E HA -0.083 4.275 4.350 0.014 0.000 0.198 333 E C 0.705 177.381 176.600 0.126 0.000 1.046 333 E CA 0.564 57.083 56.400 0.198 0.000 0.870 333 E CB -0.104 29.718 29.700 0.204 0.000 0.818 333 E HN 0.607 nan 8.360 nan 0.000 0.527 334 N N 0.275 119.043 118.700 0.114 0.000 2.230 334 N HA 0.028 4.776 4.740 0.014 0.000 0.202 334 N C -0.357 175.211 175.510 0.096 0.000 1.119 334 N CA 0.072 53.175 53.050 0.089 0.000 0.851 334 N CB 0.552 39.082 38.487 0.072 0.000 0.990 334 N HN 0.018 nan 8.380 nan 0.000 0.497 335 E N -0.458 119.812 120.200 0.118 0.000 2.349 335 E HA 0.307 4.665 4.350 0.014 0.000 0.262 335 E C -0.513 176.101 176.600 0.024 0.000 1.088 335 E CA -0.002 56.455 56.400 0.095 0.000 0.899 335 E CB 0.773 30.549 29.700 0.126 0.000 1.044 335 E HN -0.004 nan 8.360 nan 0.000 0.420 336 T N 2.980 117.529 114.554 -0.007 0.000 2.912 336 T HA 0.311 4.669 4.350 0.014 0.000 0.288 336 T C -0.546 174.083 174.700 -0.117 0.000 1.030 336 T CA -0.845 61.237 62.100 -0.030 0.000 1.020 336 T CB 0.808 69.677 68.868 0.001 0.000 1.056 336 T HN 0.596 nan 8.240 nan 0.000 0.480 337 N N 0.449 119.075 118.700 -0.122 0.000 2.747 337 N HA -0.162 4.586 4.740 0.014 0.000 0.249 337 N C -0.714 174.233 175.510 -0.940 0.000 1.107 337 N CA 0.603 53.473 53.050 -0.300 0.000 0.707 337 N CB -0.997 37.404 38.487 -0.142 0.000 1.054 337 N HN 0.742 nan 8.380 nan 0.000 0.555 338 I N -0.332 119.718 120.570 -0.867 0.000 2.692 338 I HA 0.260 4.438 4.170 0.014 0.000 0.293 338 I C -0.929 174.746 176.117 -0.736 0.000 1.200 338 I CA -0.297 60.391 61.300 -1.021 0.000 1.036 338 I CB 2.069 39.543 38.000 -0.877 0.000 1.258 338 I HN -0.094 nan 8.210 nan 0.000 0.421 339 T N 6.836 120.964 114.554 -0.709 0.000 2.812 339 T HA 0.514 4.872 4.350 0.014 0.000 0.282 339 T C -0.794 173.602 174.700 -0.506 0.000 0.990 339 T CA -0.186 61.664 62.100 -0.417 0.000 0.960 339 T CB 0.735 69.581 68.868 -0.035 0.000 0.948 339 T HN 0.200 nan 8.240 nan 0.000 0.438 340 F N 3.048 122.770 119.950 -0.381 0.000 2.411 340 F HA 0.564 5.099 4.527 0.014 0.000 0.350 340 F C 0.667 176.492 175.800 0.041 0.000 1.114 340 F CA -0.564 57.328 58.000 -0.181 0.000 1.135 340 F CB 1.028 39.898 39.000 -0.215 0.000 1.120 340 F HN 0.337 nan 8.300 nan 0.000 0.495 341 V N 0.444 120.500 119.914 0.237 0.000 3.130 341 V HA 1.045 5.173 4.120 0.014 0.000 0.310 341 V C -0.046 176.134 176.094 0.143 0.000 1.158 341 V CA -0.506 61.906 62.300 0.187 0.000 1.029 341 V CB 1.087 32.977 31.823 0.111 0.000 1.057 341 V HN 1.303 nan 8.190 nan 0.000 0.436 342 G N 2.750 111.616 108.800 0.109 0.000 2.760 342 G HA2 -0.161 3.807 3.960 0.014 0.000 0.246 342 G HA3 -0.161 3.807 3.960 0.014 0.000 0.246 342 G C 0.375 175.325 174.900 0.084 0.000 1.359 342 G CA 0.710 45.847 45.100 0.062 0.000 0.861 342 G HN 1.859 nan 8.290 nan 0.000 0.541 343 R N -0.544 119.983 120.500 0.044 0.000 2.103 343 R HA -0.024 4.324 4.340 0.014 0.000 0.242 343 R C 2.394 178.798 176.300 0.173 0.000 1.142 343 R CA 2.194 58.337 56.100 0.071 0.000 0.960 343 R CB -0.400 29.904 30.300 0.007 0.000 0.858 343 R HN 0.498 nan 8.270 nan 0.000 0.439 344 L N 0.300 121.602 121.223 0.132 0.000 2.202 344 L HA 0.162 4.510 4.340 0.014 0.000 0.205 344 L C 2.732 179.734 176.870 0.221 0.000 1.083 344 L CA 0.906 55.849 54.840 0.171 0.000 0.790 344 L CB -0.549 41.529 42.059 0.030 0.000 0.942 344 L HN 0.461 nan 8.230 nan 0.000 0.452 345 G N -0.355 108.572 108.800 0.212 0.000 2.443 345 G HA2 -0.212 3.756 3.960 0.014 0.000 0.219 345 G HA3 -0.212 3.756 3.960 0.014 0.000 0.219 345 G C 1.466 176.584 174.900 0.363 0.000 1.131 345 G CA 1.397 46.697 45.100 0.334 0.000 0.775 345 G HN 0.445 nan 8.290 nan 0.000 0.547 346 T N -5.153 109.587 114.554 0.310 0.000 3.043 346 T HA 0.178 4.537 4.350 0.014 0.000 0.272 346 T C 0.705 175.557 174.700 0.252 0.000 0.990 346 T CA -0.206 62.060 62.100 0.276 0.000 0.897 346 T CB -0.063 68.946 68.868 0.235 0.000 1.111 346 T HN 0.548 nan 8.240 nan 0.000 0.529 347 Y N 2.339 122.720 120.300 0.135 0.000 3.078 347 Y HA -0.246 4.311 4.550 0.012 0.000 0.202 347 Y C -0.540 175.407 175.900 0.077 0.000 1.322 347 Y CA -0.052 58.124 58.100 0.127 0.000 1.118 347 Y CB -1.949 36.558 38.460 0.078 0.000 1.343 347 Y HN 0.520 nan 8.280 nan 0.000 0.499 348 R N 1.174 121.691 120.500 0.028 0.000 2.698 348 R HA 0.365 4.713 4.340 0.014 0.000 0.275 348 R C -1.321 175.019 176.300 0.067 0.000 1.001 348 R CA -1.124 54.957 56.100 -0.031 0.000 0.896 348 R CB 1.576 31.882 30.300 0.011 0.000 1.218 348 R HN 0.200 nan 8.270 nan 0.000 0.462 349 Y N 3.343 123.656 120.300 0.021 0.000 2.402 349 Y HA 0.349 4.908 4.550 0.015 0.000 0.333 349 Y C -0.995 174.965 175.900 0.100 0.000 1.076 349 Y CA 0.161 58.335 58.100 0.123 0.000 1.299 349 Y CB 0.479 39.063 38.460 0.208 0.000 1.197 349 Y HN 0.355 nan 8.280 nan 0.000 0.517 350 L N 6.209 127.073 121.223 -0.599 0.000 2.408 350 L HA 0.361 4.709 4.340 0.014 0.000 0.268 350 L C -0.603 175.947 176.870 -0.533 0.000 0.986 350 L CA -1.171 53.444 54.840 -0.375 0.000 0.820 350 L CB 1.811 43.765 42.059 -0.174 0.000 1.303 350 L HN 0.575 nan 8.230 nan 0.000 0.411 351 D N 1.721 121.965 120.400 -0.260 0.000 2.360 351 D HA 0.188 4.836 4.640 0.014 0.000 0.242 351 D C 1.015 177.137 176.300 -0.296 0.000 1.184 351 D CA -0.160 53.699 54.000 -0.235 0.000 0.930 351 D CB 1.306 42.018 40.800 -0.147 0.000 1.161 351 D HN 0.508 nan 8.370 nan 0.000 0.447 352 M N 0.546 119.917 119.600 -0.382 0.000 2.080 352 M HA -0.199 4.289 4.480 0.014 0.000 0.260 352 M C 1.741 177.752 176.300 -0.482 0.000 1.068 352 M CA 1.525 56.558 55.300 -0.444 0.000 1.109 352 M CB -0.249 32.077 32.600 -0.457 0.000 1.342 352 M HN 0.451 nan 8.290 nan 0.000 0.405 353 D N 0.068 120.092 120.400 -0.627 0.000 2.117 353 D HA -0.127 4.521 4.640 0.014 0.000 0.197 353 D C 1.816 178.001 176.300 -0.193 0.000 0.987 353 D CA 1.532 55.290 54.000 -0.403 0.000 0.829 353 D CB -0.804 39.689 40.800 -0.513 0.000 0.961 353 D HN 0.271 nan 8.370 nan 0.000 0.460 354 V N 1.188 120.997 119.914 -0.176 0.000 2.343 354 V HA -0.226 3.903 4.120 0.014 0.000 0.247 354 V C 2.814 178.853 176.094 -0.090 0.000 1.051 354 V CA 2.157 64.404 62.300 -0.088 0.000 1.036 354 V CB -1.058 30.735 31.823 -0.051 0.000 0.654 354 V HN 0.290 nan 8.190 nan 0.000 0.451 355 T N 0.503 114.982 114.554 -0.125 0.000 2.684 355 T HA -0.186 4.172 4.350 0.014 0.000 0.267 355 T C 1.819 176.467 174.700 -0.087 0.000 1.036 355 T CA 2.068 64.115 62.100 -0.089 0.000 1.148 355 T CB -0.334 68.488 68.868 -0.077 0.000 0.863 355 T HN 0.360 nan 8.240 nan 0.000 0.436 356 I N 1.228 121.715 120.570 -0.137 0.000 2.226 356 I HA -0.184 3.994 4.170 0.014 0.000 0.245 356 I C 2.916 178.941 176.117 -0.155 0.000 1.100 356 I CA 1.091 62.300 61.300 -0.152 0.000 1.374 356 I CB -0.531 37.370 38.000 -0.166 0.000 1.057 356 I HN 0.193 nan 8.210 nan 0.000 0.413 357 A N 0.600 123.358 122.820 -0.104 0.000 1.883 357 A HA -0.253 4.075 4.320 0.014 0.000 0.217 357 A C 2.231 179.778 177.584 -0.062 0.000 1.186 357 A CA 1.914 53.908 52.037 -0.072 0.000 0.624 357 A CB -0.641 18.342 19.000 -0.029 0.000 0.822 357 A HN 0.476 nan 8.150 nan 0.000 0.444 358 E N -0.463 119.709 120.200 -0.047 0.000 2.150 358 E HA -0.068 4.290 4.350 0.014 0.000 0.193 358 E C 2.305 178.880 176.600 -0.042 0.000 0.985 358 E CA 0.804 57.191 56.400 -0.022 0.000 0.814 358 E CB -0.257 29.445 29.700 0.003 0.000 0.752 358 E HN 0.636 nan 8.360 nan 0.000 0.466 359 A N 1.369 124.142 122.820 -0.077 0.000 1.873 359 A HA -0.123 4.206 4.320 0.014 0.000 0.215 359 A C 2.214 179.712 177.584 -0.144 0.000 1.186 359 A CA 0.848 52.816 52.037 -0.114 0.000 0.616 359 A CB -0.616 18.314 19.000 -0.116 0.000 0.823 359 A HN 0.108 nan 8.150 nan 0.000 0.442 360 L N -0.440 120.687 121.223 -0.161 0.000 2.042 360 L HA -0.223 4.125 4.340 0.014 0.000 0.210 360 L C 2.685 179.506 176.870 -0.082 0.000 1.076 360 L CA 1.923 56.673 54.840 -0.151 0.000 0.749 360 L CB -0.422 41.525 42.059 -0.186 0.000 0.893 360 L HN 0.418 nan 8.230 nan 0.000 0.432 361 K N -0.274 120.093 120.400 -0.055 0.000 2.031 361 K HA -0.139 4.189 4.320 0.014 0.000 0.205 361 K C 2.064 178.663 176.600 -0.002 0.000 1.049 361 K CA 1.764 58.042 56.287 -0.016 0.000 0.939 361 K CB -0.087 32.415 32.500 0.003 0.000 0.717 361 K HN 0.217 nan 8.250 nan 0.000 0.438 362 T N 1.181 115.727 114.554 -0.012 0.000 2.665 362 T HA -0.199 4.159 4.350 0.014 0.000 0.268 362 T C 1.857 176.549 174.700 -0.014 0.000 1.035 362 T CA 1.715 63.820 62.100 0.009 0.000 1.151 362 T CB -0.311 68.542 68.868 -0.026 0.000 0.862 362 T HN 0.423 nan 8.240 nan 0.000 0.438 363 A N 1.161 123.917 122.820 -0.106 0.000 1.902 363 A HA -0.133 4.195 4.320 0.014 0.000 0.217 363 A C 2.246 179.847 177.584 0.028 0.000 1.181 363 A CA 1.881 53.863 52.037 -0.092 0.000 0.623 363 A CB -0.646 18.272 19.000 -0.137 0.000 0.818 363 A HN 0.620 nan 8.150 nan 0.000 0.443 364 E N 0.069 120.276 120.200 0.012 0.000 2.058 364 E HA -0.169 4.189 4.350 0.014 0.000 0.194 364 E C 1.932 178.555 176.600 0.039 0.000 0.997 364 E CA 1.812 58.227 56.400 0.026 0.000 0.801 364 E CB -0.173 29.535 29.700 0.014 0.000 0.746 364 E HN 0.338 nan 8.360 nan 0.000 0.450 365 V N 0.551 120.497 119.914 0.053 0.000 2.295 365 V HA -0.259 3.869 4.120 0.014 0.000 0.246 365 V C 2.227 178.363 176.094 0.071 0.000 1.049 365 V CA 2.099 64.436 62.300 0.061 0.000 1.024 365 V CB -0.845 31.025 31.823 0.079 0.000 0.648 365 V HN 0.394 nan 8.190 nan 0.000 0.447 366 Y N 0.510 120.807 120.300 -0.005 0.000 2.128 366 Y HA -0.233 4.325 4.550 0.014 0.000 0.284 366 Y C 2.233 178.109 175.900 -0.040 0.000 1.154 366 Y CA 1.700 59.782 58.100 -0.030 0.000 1.149 366 Y CB -0.321 38.171 38.460 0.053 0.000 0.976 366 Y HN 0.131 nan 8.280 nan 0.000 0.505 367 L N 0.155 121.380 121.223 0.003 0.000 2.046 367 L HA -0.266 4.082 4.340 0.014 0.000 0.208 367 L C 2.370 179.185 176.870 -0.091 0.000 1.077 367 L CA 1.824 56.636 54.840 -0.047 0.000 0.747 367 L CB -0.826 41.273 42.059 0.066 0.000 0.896 367 L HN 0.320 nan 8.230 nan 0.000 0.432 368 N N 0.120 118.787 118.700 -0.055 0.000 2.104 368 N HA -0.237 4.511 4.740 0.014 0.000 0.190 368 N C 1.964 177.420 175.510 -0.089 0.000 1.024 368 N CA 1.876 54.896 53.050 -0.050 0.000 0.853 368 N CB -0.213 38.262 38.487 -0.019 0.000 1.008 368 N HN 0.338 nan 8.380 nan 0.000 0.424 369 S N -0.222 115.395 115.700 -0.137 0.000 2.419 369 S HA -0.095 4.384 4.470 0.014 0.000 0.235 369 S C 2.000 176.475 174.600 -0.207 0.000 1.019 369 S CA 0.875 58.977 58.200 -0.163 0.000 0.982 369 S CB -0.649 62.438 63.200 -0.189 0.000 0.789 369 S HN 0.400 nan 8.310 nan 0.000 0.490 370 L N 1.609 122.668 121.223 -0.274 0.000 2.068 370 L HA -0.039 4.309 4.340 0.014 0.000 0.204 370 L C 3.316 180.126 176.870 -0.099 0.000 1.076 370 L CA 1.560 56.269 54.840 -0.219 0.000 0.753 370 L CB -1.555 40.352 42.059 -0.254 0.000 0.910 370 L HN 0.571 nan 8.230 nan 0.000 0.439 371 T N -1.874 112.638 114.554 -0.070 0.000 2.652 371 T HA -0.230 4.129 4.350 0.014 0.000 0.267 371 T C 1.636 176.319 174.700 -0.029 0.000 1.039 371 T CA 1.827 63.908 62.100 -0.032 0.000 1.153 371 T CB -0.545 68.311 68.868 -0.019 0.000 0.863 371 T HN 0.420 nan 8.240 nan 0.000 0.428 372 E N 0.812 120.991 120.200 -0.034 0.000 2.444 372 E HA 0.339 4.697 4.350 0.014 0.000 0.191 372 E C 0.705 177.289 176.600 -0.028 0.000 1.041 372 E CA 0.255 56.640 56.400 -0.024 0.000 0.883 372 E CB -0.990 28.700 29.700 -0.017 0.000 1.024 372 E HN 0.639 nan 8.360 nan 0.000 0.470 373 N N 0.956 119.630 118.700 -0.043 0.000 2.648 373 N HA -0.172 4.576 4.740 0.014 0.000 0.265 373 N C -0.685 174.803 175.510 -0.036 0.000 1.100 373 N CA 0.941 53.966 53.050 -0.042 0.000 0.715 373 N CB -1.440 37.033 38.487 -0.023 0.000 0.881 373 N HN 0.705 nan 8.380 nan 0.000 0.548 374 Q N 0.483 120.252 119.800 -0.052 0.000 2.387 374 Q HA 0.631 4.979 4.340 0.014 0.000 0.273 374 Q C -2.491 173.488 176.000 -0.036 0.000 1.089 374 Q CA -1.833 53.949 55.803 -0.035 0.000 0.824 374 Q CB 1.826 30.545 28.738 -0.031 0.000 1.367 374 Q HN 0.258 nan 8.270 nan 0.000 0.443 375 P HA 0.154 nan 4.420 nan 0.000 0.291 375 P C -0.807 176.506 177.300 0.022 0.000 1.340 375 P CA -0.605 62.501 63.100 0.010 0.000 0.799 375 P CB 0.358 32.071 31.700 0.022 0.000 0.917 376 M N 6.618 126.235 119.600 0.027 0.000 2.284 376 M HA 0.170 4.658 4.480 0.014 0.000 0.351 376 M C -2.236 174.112 176.300 0.079 0.000 1.443 376 M CA -1.595 53.734 55.300 0.048 0.000 1.031 376 M CB -0.678 31.936 32.600 0.022 0.000 1.893 376 M HN 0.168 nan 8.290 nan 0.000 0.456 377 P HA 0.042 nan 4.420 nan 0.000 0.269 377 P C 0.461 177.790 177.300 0.047 0.000 1.209 377 P CA -0.434 62.715 63.100 0.081 0.000 0.776 377 P CB 0.463 32.226 31.700 0.106 0.000 0.876 378 V N 0.807 120.721 119.914 0.000 0.000 2.667 378 V HA -0.066 4.062 4.120 0.014 0.000 0.252 378 V C 0.543 176.374 176.094 -0.437 0.000 1.065 378 V CA 1.501 63.676 62.300 -0.208 0.000 1.083 378 V CB -0.901 30.802 31.823 -0.199 0.000 0.692 378 V HN 0.425 nan 8.190 nan 0.000 0.468 379 F N -0.618 119.418 119.950 0.143 0.000 2.565 379 F HA 0.424 4.959 4.527 0.014 0.000 0.313 379 F C 0.843 176.709 175.800 0.110 0.000 1.091 379 F CA -0.350 57.733 58.000 0.139 0.000 0.915 379 F CB 1.900 40.975 39.000 0.125 0.000 1.208 379 F HN -0.184 nan 8.300 nan 0.000 0.453 380 T N -1.152 113.573 114.554 0.285 0.000 3.092 380 T HA 0.410 4.768 4.350 0.014 0.000 0.258 380 T C -0.323 174.470 174.700 0.156 0.000 1.031 380 T CA -0.221 61.990 62.100 0.185 0.000 0.925 380 T CB -0.135 68.820 68.868 0.144 0.000 1.036 380 T HN 0.399 nan 8.240 nan 0.000 0.544 381 V N 1.559 121.585 119.914 0.186 0.000 3.114 381 V HA 0.737 4.865 4.120 0.014 0.000 0.308 381 V C -0.727 175.418 176.094 0.085 0.000 1.168 381 V CA -0.724 61.646 62.300 0.116 0.000 1.015 381 V CB 2.367 34.248 31.823 0.097 0.000 1.050 381 V HN 0.561 nan 8.190 nan 0.000 0.433 382 S N 3.321 119.041 115.700 0.033 0.000 2.548 382 S HA 0.428 4.906 4.470 0.014 0.000 0.277 382 S C 0.174 174.735 174.600 -0.065 0.000 1.315 382 S CA -0.141 58.047 58.200 -0.020 0.000 1.050 382 S CB 1.432 64.627 63.200 -0.009 0.000 0.918 382 S HN 0.849 nan 8.310 nan 0.000 0.497 383 V N 2.720 122.540 119.914 -0.156 0.000 3.605 383 V HA 0.216 4.344 4.120 0.014 0.000 0.284 383 V C 1.288 177.315 176.094 -0.112 0.000 1.386 383 V CA 0.253 62.443 62.300 -0.185 0.000 1.053 383 V CB -0.465 31.083 31.823 -0.458 0.000 0.857 383 V HN 0.748 nan 8.190 nan 0.000 0.436 384 R N 0.000 120.444 120.500 -0.093 0.000 2.786 384 R HA 0.000 4.348 4.340 0.014 0.000 0.208 384 R CA 0.000 56.067 56.100 -0.055 0.000 0.921 384 R CB 0.000 30.269 30.300 -0.051 0.000 0.687 384 R HN 0.000 nan 8.270 nan 0.000 0.535