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 1tae_1_A DATA FIRST_RESID 4 DATA SEQUENCE QPLTLTAATT RAQELRKQLN QYSHEYYVKD QPSVEDYVYD RLYKELVDIE DATA SEQUENCE TEFPDLITPD SPTQRVGGKV LSGFEKAPHD IPMYSLNDGF SKEDIFAFDE DATA SEQUENCE RVRKAIGKPV AYCCELKIDG LAISLRYENG VFVRGATRGD GTVGENITEN DATA SEQUENCE LRTVRSVPMR LTEPISVEVR GECYMPKQSF VALNEEREEN GQDIFANPRN DATA SEQUENCE AAAGSLRQLD TKIVAKRNLN TFLYTVADFG PMKAKTQFEA LEELSAIGFR DATA SEQUENCE TNPERQLCQS IDEVWAYIEE YHEKRSTLPY EIDGIVIKVN EFALQDELGF DATA SEQUENCE TVKAPRWAIA YKFPPEEAET V 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.043 176.000 0.071 0.000 1.003 4 Q CA 0.000 55.812 55.803 0.016 0.000 1.022 4 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 5 P HA -0.194 nan 4.420 nan 0.000 0.219 5 P C -0.127 177.218 177.300 0.075 0.000 1.153 5 P CA 0.963 64.096 63.100 0.055 0.000 0.865 5 P CB 0.274 31.999 31.700 0.042 0.000 0.788 6 L N -0.246 121.055 121.223 0.130 0.000 2.312 6 L HA 0.269 4.609 4.340 -0.000 0.000 0.281 6 L C 0.762 177.739 176.870 0.178 0.000 1.070 6 L CA -0.248 54.663 54.840 0.118 0.000 0.805 6 L CB 0.831 42.956 42.059 0.110 0.000 1.174 6 L HN -0.064 nan 8.230 nan 0.000 0.434 7 T N 1.072 115.666 114.554 0.066 0.000 2.899 7 T HA 0.183 4.533 4.350 -0.000 0.000 0.284 7 T C 1.323 176.007 174.700 -0.026 0.000 1.004 7 T CA -0.733 61.411 62.100 0.074 0.000 1.043 7 T CB 0.724 69.610 68.868 0.030 0.000 1.013 7 T HN 0.497 nan 8.240 nan 0.000 0.518 8 L N 1.338 122.584 121.223 0.037 0.000 2.021 8 L HA -0.157 4.183 4.340 -0.000 0.000 0.215 8 L C 2.318 179.081 176.870 -0.178 0.000 1.074 8 L CA 2.430 57.219 54.840 -0.086 0.000 0.760 8 L CB -1.812 40.279 42.059 0.054 0.000 0.889 8 L HN 0.966 nan 8.230 nan 0.000 0.433 9 T N 0.295 114.792 114.554 -0.094 0.000 2.708 9 T HA -0.123 4.226 4.350 -0.000 0.000 0.266 9 T C 1.951 176.579 174.700 -0.119 0.000 1.037 9 T CA 1.454 63.499 62.100 -0.090 0.000 1.146 9 T CB -0.337 68.501 68.868 -0.050 0.000 0.865 9 T HN 0.550 nan 8.240 nan 0.000 0.435 10 A N 1.449 124.200 122.820 -0.115 0.000 1.908 10 A HA 0.099 4.419 4.320 -0.000 0.000 0.218 10 A C 2.613 180.094 177.584 -0.171 0.000 1.181 10 A CA 1.944 53.914 52.037 -0.112 0.000 0.627 10 A CB -1.070 17.885 19.000 -0.075 0.000 0.818 10 A HN 0.517 nan 8.150 nan 0.000 0.445 11 A N -1.232 121.407 122.820 -0.302 0.000 1.929 11 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 11 A C 2.289 179.680 177.584 -0.321 0.000 1.176 11 A CA 2.115 53.903 52.037 -0.415 0.000 0.628 11 A CB -1.084 17.325 19.000 -0.985 0.000 0.816 11 A HN 0.435 nan 8.150 nan 0.000 0.444 12 T N 0.460 114.842 114.554 -0.287 0.000 2.701 12 T HA -0.158 4.192 4.350 -0.000 0.000 0.263 12 T C 2.257 176.882 174.700 -0.124 0.000 1.040 12 T CA 2.349 64.340 62.100 -0.182 0.000 1.147 12 T CB -0.870 67.916 68.868 -0.137 0.000 0.865 12 T HN 0.798 nan 8.240 nan 0.000 0.426 13 T N 1.092 115.581 114.554 -0.109 0.000 2.720 13 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 13 T C 2.050 176.703 174.700 -0.078 0.000 1.037 13 T CA 1.287 63.340 62.100 -0.079 0.000 1.144 13 T CB -0.303 68.525 68.868 -0.067 0.000 0.864 13 T HN 0.109 nan 8.240 nan 0.000 0.444 14 R N 2.265 122.709 120.500 -0.094 0.000 2.081 14 R HA 0.220 4.560 4.340 -0.000 0.000 0.235 14 R C 2.638 178.888 176.300 -0.082 0.000 1.131 14 R CA 1.689 57.739 56.100 -0.083 0.000 0.960 14 R CB -1.330 28.915 30.300 -0.091 0.000 0.856 14 R HN 0.520 nan 8.270 nan 0.000 0.436 15 A N -0.039 122.722 122.820 -0.099 0.000 1.972 15 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 15 A C 2.129 179.674 177.584 -0.065 0.000 1.169 15 A CA 1.664 53.650 52.037 -0.085 0.000 0.635 15 A CB -0.555 18.390 19.000 -0.093 0.000 0.810 15 A HN 0.552 nan 8.150 nan 0.000 0.446 16 Q N -0.190 119.572 119.800 -0.063 0.000 2.016 16 Q HA -0.183 4.157 4.340 -0.000 0.000 0.200 16 Q C 1.929 177.899 176.000 -0.048 0.000 0.978 16 Q CA 1.812 57.585 55.803 -0.049 0.000 0.833 16 Q CB -0.219 28.491 28.738 -0.046 0.000 0.895 16 Q HN 0.739 nan 8.270 nan 0.000 0.427 17 E N 0.223 120.393 120.200 -0.051 0.000 2.065 17 E HA -0.244 4.106 4.350 -0.000 0.000 0.201 17 E C 2.111 178.679 176.600 -0.053 0.000 1.016 17 E CA 1.641 58.012 56.400 -0.048 0.000 0.818 17 E CB -0.272 29.402 29.700 -0.043 0.000 0.749 17 E HN 0.395 nan 8.360 nan 0.000 0.453 18 L N 0.398 121.589 121.223 -0.054 0.000 2.012 18 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 18 L C 2.716 179.557 176.870 -0.049 0.000 1.073 18 L CA 1.267 56.074 54.840 -0.056 0.000 0.748 18 L CB -0.424 41.593 42.059 -0.070 0.000 0.891 18 L HN 0.104 nan 8.230 nan 0.000 0.431 19 R N 0.001 120.477 120.500 -0.041 0.000 2.083 19 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 19 R C 2.380 178.668 176.300 -0.020 0.000 1.137 19 R CA 1.704 57.793 56.100 -0.018 0.000 0.951 19 R CB -0.221 30.070 30.300 -0.015 0.000 0.851 19 R HN 0.281 nan 8.270 nan 0.000 0.434 20 K N 0.803 121.176 120.400 -0.045 0.000 1.985 20 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 20 K C 2.222 178.747 176.600 -0.126 0.000 1.047 20 K CA 1.736 57.984 56.287 -0.065 0.000 0.932 20 K CB -0.094 32.367 32.500 -0.065 0.000 0.716 20 K HN 0.079 nan 8.250 nan 0.000 0.439 21 Q N 0.602 120.300 119.800 -0.169 0.000 2.062 21 Q HA -0.236 4.104 4.340 -0.000 0.000 0.209 21 Q C 2.136 177.855 176.000 -0.468 0.000 0.996 21 Q CA 2.271 57.861 55.803 -0.355 0.000 0.859 21 Q CB -0.212 28.412 28.738 -0.189 0.000 0.920 21 Q HN 0.373 nan 8.270 nan 0.000 0.415 22 L N 0.562 121.713 121.223 -0.120 0.000 2.017 22 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 22 L C 2.351 179.355 176.870 0.222 0.000 1.073 22 L CA 1.083 55.996 54.840 0.121 0.000 0.745 22 L CB -0.569 41.551 42.059 0.102 0.000 0.894 22 L HN 0.318 nan 8.230 nan 0.000 0.432 23 N N -0.530 118.235 118.700 0.107 0.000 2.104 23 N HA -0.217 4.523 4.740 -0.000 0.000 0.190 23 N C 1.914 177.498 175.510 0.122 0.000 1.024 23 N CA 1.054 54.183 53.050 0.133 0.000 0.853 23 N CB -0.263 38.263 38.487 0.064 0.000 1.008 23 N HN 0.270 nan 8.380 nan 0.000 0.424 24 Q N 0.340 120.132 119.800 -0.014 0.000 2.030 24 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 24 Q C 1.783 177.867 176.000 0.141 0.000 0.986 24 Q CA 1.476 57.269 55.803 -0.016 0.000 0.843 24 Q CB -0.569 28.050 28.738 -0.199 0.000 0.904 24 Q HN 0.467 nan 8.270 nan 0.000 0.420 25 Y N 0.016 120.441 120.300 0.209 0.000 2.274 25 Y HA -0.089 4.461 4.550 -0.000 0.000 0.290 25 Y C 2.701 178.689 175.900 0.147 0.000 1.145 25 Y CA 1.034 59.252 58.100 0.197 0.000 1.203 25 Y CB -0.789 37.850 38.460 0.300 0.000 0.984 25 Y HN 0.024 nan 8.280 nan 0.000 0.533 26 S N -1.252 114.664 115.700 0.360 0.000 2.368 26 S HA -0.219 4.251 4.470 -0.000 0.000 0.224 26 S C 1.850 176.679 174.600 0.381 0.000 1.029 26 S CA 1.352 59.744 58.200 0.320 0.000 0.988 26 S CB -0.419 63.027 63.200 0.410 0.000 0.838 26 S HN 0.588 nan 8.310 nan 0.000 0.462 27 H N 1.738 120.951 119.070 0.239 0.000 2.319 27 H HA -0.070 4.485 4.556 -0.000 0.000 0.299 27 H C 1.942 177.373 175.328 0.172 0.000 1.092 27 H CA 2.105 58.268 56.048 0.192 0.000 1.302 27 H CB -0.107 29.733 29.762 0.131 0.000 1.373 27 H HN 0.494 nan 8.280 nan 0.000 0.497 28 E N -1.388 118.925 120.200 0.188 0.000 2.150 28 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 28 E C 1.566 178.200 176.600 0.056 0.000 0.985 28 E CA 0.968 57.431 56.400 0.105 0.000 0.814 28 E CB -0.150 29.659 29.700 0.181 0.000 0.752 28 E HN 0.594 nan 8.360 nan 0.000 0.466 29 Y N -0.570 119.667 120.300 -0.104 0.000 2.365 29 Y HA -0.137 4.413 4.550 -0.000 0.000 0.293 29 Y C 1.209 176.905 175.900 -0.341 0.000 1.119 29 Y CA 1.168 59.096 58.100 -0.286 0.000 1.203 29 Y CB 0.272 38.425 38.460 -0.513 0.000 1.026 29 Y HN -0.047 nan 8.280 nan 0.000 0.549 30 Y N -2.483 117.841 120.300 0.041 0.000 2.382 30 Y HA 0.071 4.620 4.550 -0.000 0.000 0.292 30 Y C 2.116 177.952 175.900 -0.107 0.000 1.151 30 Y CA 0.823 58.898 58.100 -0.041 0.000 1.198 30 Y CB -0.477 38.010 38.460 0.045 0.000 1.195 30 Y HN -0.260 nan 8.280 nan 0.000 0.530 31 V N 0.317 120.234 119.914 0.006 0.000 3.510 31 V HA -0.084 4.035 4.120 -0.000 0.000 0.270 31 V C 0.718 176.715 176.094 -0.163 0.000 1.201 31 V CA 1.529 63.733 62.300 -0.161 0.000 1.166 31 V CB -0.651 30.872 31.823 -0.500 0.000 0.825 31 V HN 0.384 nan 8.190 nan 0.000 0.484 32 K N -1.703 118.627 120.400 -0.116 0.000 2.608 32 K HA 0.145 4.465 4.320 -0.000 0.000 0.209 32 K C -0.117 176.448 176.600 -0.058 0.000 1.369 32 K CA -0.144 56.102 56.287 -0.070 0.000 1.029 32 K CB 0.802 33.267 32.500 -0.057 0.000 1.139 32 K HN 0.106 nan 8.250 nan 0.000 0.623 33 D N 2.300 122.630 120.400 -0.117 0.000 2.739 33 D HA -0.225 4.414 4.640 -0.000 0.000 0.230 33 D C -0.333 175.914 176.300 -0.089 0.000 1.167 33 D CA 1.374 55.271 54.000 -0.171 0.000 0.640 33 D CB -0.540 40.202 40.800 -0.098 0.000 1.045 33 D HN 0.411 nan 8.370 nan 0.000 0.421 34 Q N -0.200 119.563 119.800 -0.061 0.000 3.662 34 Q HA 0.194 4.534 4.340 -0.000 0.000 0.237 34 Q C -2.672 173.345 176.000 0.030 0.000 0.895 34 Q CA -1.152 54.648 55.803 -0.005 0.000 0.767 34 Q CB 1.601 30.344 28.738 0.008 0.000 1.469 34 Q HN -0.017 nan 8.270 nan 0.000 0.424 35 P HA 0.022 nan 4.420 nan 0.000 0.271 35 P C 0.279 177.614 177.300 0.057 0.000 1.216 35 P CA 0.149 63.306 63.100 0.096 0.000 0.776 35 P CB 1.760 33.568 31.700 0.179 0.000 0.881 36 S N 1.330 117.064 115.700 0.056 0.000 2.535 36 S HA 0.170 4.640 4.470 -0.000 0.000 0.214 36 S C 0.738 175.300 174.600 -0.064 0.000 0.980 36 S CA -0.014 58.205 58.200 0.032 0.000 0.907 36 S CB -0.595 62.668 63.200 0.105 0.000 0.790 36 S HN 0.425 nan 8.310 nan 0.000 0.510 37 V N -1.489 118.321 119.914 -0.174 0.000 3.040 37 V HA 0.713 4.833 4.120 -0.000 0.000 0.312 37 V C -0.569 175.396 176.094 -0.214 0.000 1.115 37 V CA -1.271 60.862 62.300 -0.279 0.000 0.998 37 V CB 1.387 32.851 31.823 -0.599 0.000 1.042 37 V HN 0.089 nan 8.190 nan 0.000 0.433 38 E N 1.296 121.355 120.200 -0.235 0.000 2.404 38 E HA 0.151 4.501 4.350 -0.000 0.000 0.261 38 E C 0.478 176.961 176.600 -0.195 0.000 1.074 38 E CA 0.250 56.544 56.400 -0.177 0.000 0.917 38 E CB 0.796 30.345 29.700 -0.252 0.000 0.965 38 E HN 0.798 nan 8.360 nan 0.000 0.433 39 D N 1.534 121.906 120.400 -0.047 0.000 2.182 39 D HA -0.207 4.433 4.640 -0.000 0.000 0.201 39 D C 1.498 177.835 176.300 0.063 0.000 0.986 39 D CA 1.263 55.245 54.000 -0.030 0.000 0.847 39 D CB -0.223 40.589 40.800 0.020 0.000 0.942 39 D HN 0.624 nan 8.370 nan 0.000 0.467 40 Y N -0.831 119.490 120.300 0.035 0.000 2.395 40 Y HA 0.076 4.625 4.550 -0.000 0.000 0.293 40 Y C 1.995 177.900 175.900 0.007 0.000 1.123 40 Y CA 0.223 58.345 58.100 0.036 0.000 1.227 40 Y CB -0.619 37.860 38.460 0.032 0.000 1.012 40 Y HN -0.214 nan 8.280 nan 0.000 0.552 41 V N 0.655 120.171 119.914 -0.663 0.000 2.307 41 V HA -0.284 3.836 4.120 -0.000 0.000 0.245 41 V C 2.316 178.292 176.094 -0.196 0.000 1.045 41 V CA 2.234 64.245 62.300 -0.482 0.000 1.024 41 V CB -1.033 30.471 31.823 -0.533 0.000 0.651 41 V HN 0.596 nan 8.190 nan 0.000 0.449 42 Y N 1.586 121.731 120.300 -0.258 0.000 2.097 42 Y HA -0.272 4.277 4.550 -0.000 0.000 0.282 42 Y C 2.449 178.351 175.900 0.003 0.000 1.152 42 Y CA 2.176 60.203 58.100 -0.121 0.000 1.136 42 Y CB -0.437 37.912 38.460 -0.185 0.000 0.975 42 Y HN 0.325 nan 8.280 nan 0.000 0.498 43 D N 0.004 120.477 120.400 0.121 0.000 2.158 43 D HA -0.218 4.422 4.640 -0.000 0.000 0.197 43 D C 2.235 178.533 176.300 -0.002 0.000 0.995 43 D CA 1.385 55.450 54.000 0.108 0.000 0.846 43 D CB -0.399 40.502 40.800 0.169 0.000 0.941 43 D HN 0.406 nan 8.370 nan 0.000 0.456 44 R N 0.397 120.872 120.500 -0.041 0.000 2.062 44 R HA -0.057 4.283 4.340 -0.000 0.000 0.231 44 R C 2.566 178.825 176.300 -0.068 0.000 1.136 44 R CA 0.687 56.749 56.100 -0.063 0.000 0.948 44 R CB -0.372 29.911 30.300 -0.027 0.000 0.845 44 R HN 0.170 nan 8.270 nan 0.000 0.430 45 L N -0.342 120.831 121.223 -0.084 0.000 2.042 45 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 45 L C 2.464 179.265 176.870 -0.115 0.000 1.076 45 L CA 1.480 56.266 54.840 -0.089 0.000 0.749 45 L CB -0.639 41.378 42.059 -0.070 0.000 0.893 45 L HN 0.288 nan 8.230 nan 0.000 0.432 46 Y N 1.268 121.386 120.300 -0.304 0.000 2.181 46 Y HA -0.334 4.215 4.550 -0.000 0.000 0.288 46 Y C 2.648 178.481 175.900 -0.111 0.000 1.146 46 Y CA 2.045 59.989 58.100 -0.260 0.000 1.164 46 Y CB -0.071 38.192 38.460 -0.328 0.000 0.982 46 Y HN -0.004 nan 8.280 nan 0.000 0.515 47 K N 1.005 121.394 120.400 -0.019 0.000 2.147 47 K HA -0.220 4.099 4.320 -0.000 0.000 0.205 47 K C 2.020 178.553 176.600 -0.112 0.000 1.049 47 K CA 2.009 58.263 56.287 -0.055 0.000 0.936 47 K CB -0.417 32.053 32.500 -0.050 0.000 0.722 47 K HN 0.577 nan 8.250 nan 0.000 0.446 48 E N -0.405 119.729 120.200 -0.109 0.000 2.072 48 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 48 E C 1.868 178.401 176.600 -0.113 0.000 0.982 48 E CA 0.929 57.276 56.400 -0.089 0.000 0.803 48 E CB -0.161 29.496 29.700 -0.070 0.000 0.755 48 E HN 0.264 nan 8.360 nan 0.000 0.453 49 L N 0.700 121.819 121.223 -0.173 0.000 2.012 49 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 49 L C 2.275 179.033 176.870 -0.187 0.000 1.073 49 L CA 1.537 56.266 54.840 -0.185 0.000 0.748 49 L CB -0.647 41.264 42.059 -0.247 0.000 0.891 49 L HN 0.054 nan 8.230 nan 0.000 0.431 50 V N 0.069 119.814 119.914 -0.282 0.000 2.324 50 V HA -0.329 3.790 4.120 -0.000 0.000 0.250 50 V C 2.333 178.382 176.094 -0.076 0.000 1.060 50 V CA 2.047 64.228 62.300 -0.199 0.000 1.042 50 V CB -0.917 30.777 31.823 -0.215 0.000 0.650 50 V HN 0.493 nan 8.190 nan 0.000 0.450 51 D N -0.044 120.321 120.400 -0.058 0.000 2.117 51 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 51 D C 2.103 178.429 176.300 0.044 0.000 0.987 51 D CA 1.362 55.359 54.000 -0.004 0.000 0.829 51 D CB -0.149 40.650 40.800 -0.003 0.000 0.961 51 D HN 0.408 nan 8.370 nan 0.000 0.460 52 I N 1.074 121.666 120.570 0.037 0.000 2.286 52 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 52 I C 2.213 178.425 176.117 0.159 0.000 1.115 52 I CA 1.013 62.378 61.300 0.109 0.000 1.392 52 I CB -0.226 37.769 38.000 -0.008 0.000 1.065 52 I HN -0.021 nan 8.210 nan 0.000 0.418 53 E N 0.253 120.486 120.200 0.056 0.000 2.150 53 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 53 E C 2.058 178.701 176.600 0.071 0.000 0.985 53 E CA 1.492 57.926 56.400 0.057 0.000 0.814 53 E CB 0.003 29.702 29.700 -0.002 0.000 0.752 53 E HN 0.452 nan 8.360 nan 0.000 0.466 54 T N 0.815 115.399 114.554 0.051 0.000 2.942 54 T HA -0.064 4.286 4.350 -0.000 0.000 0.265 54 T C 1.469 176.176 174.700 0.012 0.000 1.062 54 T CA 0.817 62.934 62.100 0.028 0.000 1.139 54 T CB -0.016 68.861 68.868 0.015 0.000 0.883 54 T HN 0.190 nan 8.240 nan 0.000 0.468 55 E N -0.008 120.224 120.200 0.053 0.000 2.230 55 E HA 0.053 4.403 4.350 -0.000 0.000 0.192 55 E C -0.445 175.938 176.600 -0.361 0.000 0.987 55 E CA 0.622 56.952 56.400 -0.117 0.000 0.841 55 E CB 0.175 29.878 29.700 0.006 0.000 0.783 55 E HN 0.439 nan 8.360 nan 0.000 0.481 56 F N 0.248 120.190 119.950 -0.014 0.000 2.872 56 F HA 0.239 4.765 4.527 -0.000 0.000 0.365 56 F C -1.958 173.836 175.800 -0.010 0.000 1.296 56 F CA -2.352 55.641 58.000 -0.011 0.000 1.199 56 F CB 1.359 40.351 39.000 -0.013 0.000 1.687 56 F HN -0.139 nan 8.300 nan 0.000 0.604 57 P HA -0.239 nan 4.420 nan 0.000 0.218 57 P C 1.173 178.518 177.300 0.075 0.000 1.146 57 P CA 1.534 64.677 63.100 0.073 0.000 0.813 57 P CB 0.450 32.173 31.700 0.038 0.000 0.778 58 D N -0.398 120.058 120.400 0.093 0.000 2.309 58 D HA -0.093 4.547 4.640 -0.000 0.000 0.212 58 D C 1.792 178.130 176.300 0.062 0.000 0.968 58 D CA 0.638 54.683 54.000 0.074 0.000 0.882 58 D CB -0.547 40.304 40.800 0.085 0.000 0.918 58 D HN 0.160 nan 8.370 nan 0.000 0.503 59 L N 0.011 121.278 121.223 0.073 0.000 2.558 59 L HA 0.190 4.529 4.340 -0.000 0.000 0.225 59 L C 0.645 177.526 176.870 0.019 0.000 1.128 59 L CA -0.184 54.673 54.840 0.030 0.000 0.868 59 L CB -0.082 41.979 42.059 0.004 0.000 1.006 59 L HN 0.018 nan 8.230 nan 0.000 0.454 60 I N 1.126 121.715 120.570 0.031 0.000 2.618 60 I HA 0.002 4.171 4.170 -0.000 0.000 0.284 60 I C 0.772 176.903 176.117 0.023 0.000 1.146 60 I CA 0.399 61.714 61.300 0.025 0.000 1.425 60 I CB 0.677 38.697 38.000 0.033 0.000 1.383 60 I HN 0.161 nan 8.210 nan 0.000 0.562 61 T N 2.628 117.193 114.554 0.020 0.000 2.916 61 T HA 0.432 4.782 4.350 -0.000 0.000 0.292 61 T C -2.157 172.560 174.700 0.028 0.000 1.064 61 T CA -1.933 60.179 62.100 0.020 0.000 1.011 61 T CB 2.102 70.978 68.868 0.012 0.000 1.152 61 T HN 0.210 nan 8.240 nan 0.000 0.510 62 P HA -0.062 nan 4.420 nan 0.000 0.216 62 P C 1.182 178.504 177.300 0.037 0.000 1.150 62 P CA 1.023 64.143 63.100 0.033 0.000 0.837 62 P CB 0.011 31.727 31.700 0.027 0.000 0.786 63 D N -1.316 119.103 120.400 0.032 0.000 2.363 63 D HA -0.035 4.605 4.640 -0.000 0.000 0.220 63 D C 0.596 176.926 176.300 0.050 0.000 0.994 63 D CA 0.298 54.320 54.000 0.036 0.000 0.890 63 D CB -0.546 40.268 40.800 0.024 0.000 0.906 63 D HN 0.043 nan 8.370 nan 0.000 0.530 64 S N 2.088 117.817 115.700 0.048 0.000 2.549 64 S HA 0.048 4.518 4.470 -0.000 0.000 0.286 64 S C -1.232 173.430 174.600 0.104 0.000 1.314 64 S CA -1.010 57.224 58.200 0.057 0.000 1.062 64 S CB 1.243 64.464 63.200 0.035 0.000 0.865 64 S HN -0.041 nan 8.310 nan 0.000 0.498 65 P HA -0.089 nan 4.420 nan 0.000 0.225 65 P C 1.347 178.844 177.300 0.328 0.000 1.148 65 P CA 1.251 64.509 63.100 0.263 0.000 0.779 65 P CB -0.565 31.361 31.700 0.377 0.000 0.780 66 T N -3.542 111.147 114.554 0.225 0.000 2.995 66 T HA -0.071 4.279 4.350 -0.000 0.000 0.269 66 T C 1.571 176.377 174.700 0.176 0.000 1.091 66 T CA 0.827 63.054 62.100 0.212 0.000 1.128 66 T CB -0.555 68.338 68.868 0.041 0.000 0.891 66 T HN 0.049 nan 8.240 nan 0.000 0.492 67 Q N 0.626 120.508 119.800 0.136 0.000 2.280 67 Q HA 0.336 4.675 4.340 -0.000 0.000 0.201 67 Q C 0.185 176.249 176.000 0.106 0.000 0.890 67 Q CA 0.149 56.018 55.803 0.111 0.000 0.947 67 Q CB 0.610 29.397 28.738 0.081 0.000 1.081 67 Q HN 0.632 nan 8.270 nan 0.000 0.502 68 R N -0.149 120.423 120.500 0.120 0.000 2.807 68 R HA 0.639 4.979 4.340 -0.000 0.000 0.276 68 R C -0.605 175.734 176.300 0.065 0.000 0.979 68 R CA -0.744 55.404 56.100 0.080 0.000 0.928 68 R CB 2.439 32.783 30.300 0.074 0.000 1.191 68 R HN -0.043 nan 8.270 nan 0.000 0.471 69 V N -0.114 119.798 119.914 -0.004 0.000 2.815 69 V HA 0.854 4.974 4.120 -0.000 0.000 0.314 69 V C 0.755 176.720 176.094 -0.215 0.000 1.064 69 V CA 0.471 62.736 62.300 -0.058 0.000 0.952 69 V CB 1.192 32.991 31.823 -0.041 0.000 1.020 69 V HN 0.947 nan 8.190 nan 0.000 0.439 70 G N 3.338 111.884 108.800 -0.423 0.000 2.684 70 G HA2 0.188 4.148 3.960 -0.000 0.000 0.332 70 G HA3 0.188 4.148 3.960 -0.000 0.000 0.332 70 G C 0.678 175.000 174.900 -0.963 0.000 1.306 70 G CA 0.536 45.026 45.100 -1.017 0.000 1.002 70 G HN 2.549 nan 8.290 nan 0.000 0.545 71 G N -2.105 106.377 108.800 -0.529 0.000 2.600 71 G HA2 0.601 4.561 3.960 -0.000 0.000 0.293 71 G HA3 0.601 4.561 3.960 -0.000 0.000 0.293 71 G C -0.843 174.028 174.900 -0.048 0.000 1.408 71 G CA -0.065 44.931 45.100 -0.173 0.000 0.782 71 G HN 0.732 nan 8.290 nan 0.000 0.482 72 K N -0.014 120.411 120.400 0.042 0.000 2.485 72 K HA 0.293 4.613 4.320 -0.000 0.000 0.277 72 K C 0.260 176.881 176.600 0.034 0.000 0.990 72 K CA -0.278 56.040 56.287 0.052 0.000 0.994 72 K CB 1.302 33.869 32.500 0.111 0.000 0.906 72 K HN 0.176 nan 8.250 nan 0.000 0.488 73 V N 3.692 123.620 119.914 0.024 0.000 2.655 73 V HA -0.077 4.043 4.120 -0.000 0.000 0.300 73 V C 0.384 176.503 176.094 0.041 0.000 1.044 73 V CA -0.242 62.067 62.300 0.015 0.000 1.095 73 V CB 0.673 32.501 31.823 0.009 0.000 0.952 73 V HN 0.497 nan 8.190 nan 0.000 0.485 74 L N 6.074 127.319 121.223 0.036 0.000 2.505 74 L HA 0.108 4.448 4.340 -0.000 0.000 0.279 74 L C 1.690 178.661 176.870 0.167 0.000 1.211 74 L CA 1.352 56.246 54.840 0.090 0.000 1.059 74 L CB -0.481 41.627 42.059 0.083 0.000 1.340 74 L HN 0.973 nan 8.230 nan 0.000 0.447 75 S N 3.785 119.555 115.700 0.118 0.000 2.225 75 S HA -0.393 4.076 4.470 -0.000 0.000 0.410 75 S C 2.003 176.685 174.600 0.137 0.000 1.068 75 S CA 2.659 60.922 58.200 0.105 0.000 2.275 75 S CB -1.262 61.982 63.200 0.073 0.000 1.740 75 S HN 1.018 nan 8.310 nan 0.000 0.508 76 G N 1.847 110.714 108.800 0.111 0.000 2.984 76 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.239 76 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.239 76 G C 0.635 175.507 174.900 -0.046 0.000 1.090 76 G CA 1.781 46.891 45.100 0.017 0.000 0.731 76 G HN 0.539 nan 8.290 nan 0.000 0.659 77 F N 0.219 120.166 119.950 -0.006 0.000 2.375 77 F HA 0.460 4.987 4.527 -0.000 0.000 0.313 77 F C 0.853 176.641 175.800 -0.020 0.000 1.176 77 F CA -1.026 56.966 58.000 -0.012 0.000 1.142 77 F CB 0.592 39.586 39.000 -0.010 0.000 1.275 77 F HN 0.053 nan 8.300 nan 0.000 0.544 78 E N 1.212 121.516 120.200 0.173 0.000 2.313 78 E HA 0.114 4.464 4.350 -0.000 0.000 0.276 78 E C -0.749 175.882 176.600 0.052 0.000 1.031 78 E CA -0.630 55.813 56.400 0.071 0.000 0.857 78 E CB 0.637 30.355 29.700 0.029 0.000 1.040 78 E HN 0.412 nan 8.360 nan 0.000 0.408 79 K N 1.725 122.133 120.400 0.013 0.000 2.448 79 K HA 0.128 4.448 4.320 -0.000 0.000 0.278 79 K C -0.617 175.942 176.600 -0.068 0.000 1.009 79 K CA 0.166 56.438 56.287 -0.024 0.000 0.995 79 K CB 0.778 33.261 32.500 -0.029 0.000 0.917 79 K HN 0.429 nan 8.250 nan 0.000 0.481 80 A N 5.756 128.500 122.820 -0.127 0.000 2.802 80 A HA 0.339 4.659 4.320 -0.000 0.000 0.344 80 A C -2.494 174.863 177.584 -0.378 0.000 1.215 80 A CA -1.731 50.181 52.037 -0.208 0.000 0.821 80 A CB 0.296 19.177 19.000 -0.197 0.000 1.099 80 A HN 0.398 nan 8.150 nan 0.000 0.479 81 P HA 0.079 nan 4.420 nan 0.000 0.268 81 P C -0.563 176.531 177.300 -0.343 0.000 1.208 81 P CA 0.462 63.409 63.100 -0.255 0.000 0.777 81 P CB 0.328 31.956 31.700 -0.119 0.000 0.875 82 H N 1.871 120.913 119.070 -0.046 0.000 2.541 82 H HA 0.086 4.642 4.556 -0.000 0.000 0.316 82 H C 0.508 175.811 175.328 -0.042 0.000 1.043 82 H CA -0.188 55.832 56.048 -0.047 0.000 1.232 82 H CB 0.811 30.533 29.762 -0.067 0.000 1.406 82 H HN 0.463 nan 8.280 nan 0.000 0.469 83 D N 2.755 123.198 120.400 0.071 0.000 2.182 83 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 83 D C 0.457 176.779 176.300 0.036 0.000 0.986 83 D CA 1.056 55.079 54.000 0.038 0.000 0.847 83 D CB 0.470 41.290 40.800 0.032 0.000 0.942 83 D HN 0.390 nan 8.370 nan 0.000 0.467 84 I N 1.538 122.136 120.570 0.047 0.000 2.436 84 I HA 0.274 4.443 4.170 -0.000 0.000 0.289 84 I C -2.318 173.779 176.117 -0.033 0.000 1.010 84 I CA -2.663 58.645 61.300 0.013 0.000 1.098 84 I CB 2.163 40.180 38.000 0.029 0.000 1.266 84 I HN -0.225 nan 8.210 nan 0.000 0.434 85 P HA 0.129 nan 4.420 nan 0.000 0.269 85 P C -0.955 176.107 177.300 -0.396 0.000 1.209 85 P CA -0.064 62.861 63.100 -0.293 0.000 0.776 85 P CB 0.899 32.343 31.700 -0.427 0.000 0.876 86 M N 1.984 121.286 119.600 -0.497 0.000 2.537 86 M HA 0.404 4.883 4.480 -0.000 0.000 0.324 86 M C -0.372 175.664 176.300 -0.439 0.000 1.187 86 M CA -0.468 54.624 55.300 -0.346 0.000 0.993 86 M CB 1.298 33.664 32.600 -0.389 0.000 1.666 86 M HN 0.352 nan 8.290 nan 0.000 0.461 87 Y N -1.171 119.116 120.300 -0.022 0.000 3.048 87 Y HA 0.599 5.149 4.550 -0.000 0.000 0.305 87 Y C 0.349 176.258 175.900 0.015 0.000 1.538 87 Y CA -0.666 57.442 58.100 0.013 0.000 1.082 87 Y CB 1.089 39.607 38.460 0.096 0.000 1.388 87 Y HN 0.633 nan 8.280 nan 0.000 0.557 88 S N -0.850 114.993 115.700 0.238 0.000 2.788 88 S HA 0.825 5.295 4.470 -0.000 0.000 0.291 88 S C -1.460 173.175 174.600 0.058 0.000 1.061 88 S CA -0.437 57.829 58.200 0.111 0.000 0.923 88 S CB 0.549 63.801 63.200 0.087 0.000 1.339 88 S HN 0.437 nan 8.310 nan 0.000 0.591 89 L N 1.306 122.524 121.223 -0.007 0.000 2.469 89 L HA 0.518 4.858 4.340 -0.000 0.000 0.256 89 L C -1.110 175.712 176.870 -0.080 0.000 1.006 89 L CA -1.107 53.675 54.840 -0.096 0.000 0.832 89 L CB 2.155 44.125 42.059 -0.149 0.000 1.421 89 L HN 0.548 nan 8.230 nan 0.000 0.410 90 N N 0.984 119.610 118.700 -0.123 0.000 2.499 90 N HA 0.247 4.987 4.740 -0.000 0.000 0.281 90 N C -1.279 174.154 175.510 -0.130 0.000 1.098 90 N CA -0.425 52.583 53.050 -0.069 0.000 0.979 90 N CB 1.256 39.706 38.487 -0.062 0.000 1.121 90 N HN 0.456 nan 8.380 nan 0.000 0.466 91 D N -0.070 120.286 120.400 -0.074 0.000 2.229 91 D HA 0.537 5.177 4.640 -0.000 0.000 0.249 91 D C 0.417 176.560 176.300 -0.261 0.000 1.027 91 D CA -0.227 53.639 54.000 -0.223 0.000 0.923 91 D CB 1.642 42.309 40.800 -0.223 0.000 1.174 91 D HN 0.494 nan 8.370 nan 0.000 0.443 92 G N -0.218 108.259 108.800 -0.540 0.000 2.542 92 G HA2 0.520 4.480 3.960 -0.000 0.000 0.311 92 G HA3 0.520 4.480 3.960 -0.000 0.000 0.311 92 G C -0.888 173.446 174.900 -0.944 0.000 1.298 92 G CA -0.604 44.237 45.100 -0.431 0.000 0.973 92 G HN 0.368 nan 8.290 nan 0.000 0.487 93 F N 1.097 120.850 119.950 -0.328 0.000 2.817 93 F HA 0.377 4.904 4.527 -0.000 0.000 0.319 93 F C 0.862 176.576 175.800 -0.143 0.000 1.136 93 F CA -0.284 57.495 58.000 -0.369 0.000 1.177 93 F CB 1.040 39.959 39.000 -0.135 0.000 1.088 93 F HN 0.568 nan 8.300 nan 0.000 0.520 94 S N -1.674 114.113 115.700 0.145 0.000 2.567 94 S HA 0.255 4.725 4.470 -0.000 0.000 0.270 94 S C 0.236 175.042 174.600 0.343 0.000 1.152 94 S CA -1.032 57.358 58.200 0.316 0.000 0.835 94 S CB 1.992 65.284 63.200 0.152 0.000 1.115 94 S HN 0.096 nan 8.310 nan 0.000 0.459 95 K N 0.784 121.170 120.400 -0.023 0.000 2.152 95 K HA -0.178 4.141 4.320 -0.000 0.000 0.206 95 K C 1.792 178.274 176.600 -0.197 0.000 1.048 95 K CA 1.955 57.868 56.287 -0.623 0.000 0.933 95 K CB -0.253 31.340 32.500 -1.513 0.000 0.721 95 K HN 0.759 nan 8.250 nan 0.000 0.447 96 E N 0.563 120.690 120.200 -0.121 0.000 2.051 96 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 96 E C 1.392 178.073 176.600 0.136 0.000 0.991 96 E CA 1.717 58.105 56.400 -0.020 0.000 0.799 96 E CB 0.014 29.698 29.700 -0.027 0.000 0.748 96 E HN 0.313 nan 8.360 nan 0.000 0.449 97 D N 0.663 121.151 120.400 0.147 0.000 2.133 97 D HA -0.194 4.446 4.640 -0.000 0.000 0.195 97 D C 1.930 178.368 176.300 0.231 0.000 0.997 97 D CA 0.918 55.019 54.000 0.169 0.000 0.840 97 D CB -0.140 40.741 40.800 0.134 0.000 0.947 97 D HN 0.287 nan 8.370 nan 0.000 0.452 98 I N 0.087 120.838 120.570 0.301 0.000 2.315 98 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 98 I C 2.177 178.486 176.117 0.321 0.000 1.117 98 I CA 0.794 62.297 61.300 0.338 0.000 1.404 98 I CB -0.980 37.304 38.000 0.472 0.000 1.071 98 I HN -0.082 nan 8.210 nan 0.000 0.419 99 F N 1.154 121.152 119.950 0.080 0.000 2.293 99 F HA 0.006 4.533 4.527 -0.000 0.000 0.297 99 F C 2.543 178.379 175.800 0.060 0.000 1.089 99 F CA 0.972 58.999 58.000 0.046 0.000 1.377 99 F CB -0.812 38.175 39.000 -0.021 0.000 1.051 99 F HN -0.001 nan 8.300 nan 0.000 0.511 100 A N -0.505 122.459 122.820 0.241 0.000 1.930 100 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 100 A C 2.123 179.791 177.584 0.140 0.000 1.175 100 A CA 1.204 53.335 52.037 0.156 0.000 0.627 100 A CB -1.392 17.694 19.000 0.142 0.000 0.815 100 A HN 0.423 nan 8.150 nan 0.000 0.443 101 F N 1.256 121.228 119.950 0.036 0.000 2.134 101 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 101 F C 1.826 177.633 175.800 0.012 0.000 1.097 101 F CA 2.214 60.220 58.000 0.010 0.000 1.264 101 F CB -0.298 38.692 39.000 -0.016 0.000 1.001 101 F HN 0.366 nan 8.300 nan 0.000 0.479 102 D N -0.034 120.273 120.400 -0.156 0.000 2.144 102 D HA -0.261 4.379 4.640 -0.000 0.000 0.199 102 D C 2.147 178.342 176.300 -0.175 0.000 0.984 102 D CA 1.535 55.392 54.000 -0.238 0.000 0.834 102 D CB -0.300 40.397 40.800 -0.172 0.000 0.955 102 D HN 0.596 nan 8.370 nan 0.000 0.465 103 E N -0.267 119.877 120.200 -0.093 0.000 2.077 103 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 103 E C 2.222 178.778 176.600 -0.073 0.000 0.989 103 E CA 0.722 57.091 56.400 -0.051 0.000 0.800 103 E CB 0.092 29.797 29.700 0.008 0.000 0.746 103 E HN 0.233 nan 8.360 nan 0.000 0.452 104 R N -0.020 120.424 120.500 -0.095 0.000 2.073 104 R HA -0.114 4.225 4.340 -0.000 0.000 0.234 104 R C 2.505 178.726 176.300 -0.131 0.000 1.134 104 R CA 1.460 57.507 56.100 -0.088 0.000 0.952 104 R CB -0.408 29.855 30.300 -0.062 0.000 0.850 104 R HN 0.126 nan 8.270 nan 0.000 0.433 105 V N 1.301 121.065 119.914 -0.250 0.000 2.282 105 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 105 V C 2.359 178.373 176.094 -0.132 0.000 1.057 105 V CA 1.877 64.042 62.300 -0.224 0.000 1.032 105 V CB -0.557 31.063 31.823 -0.338 0.000 0.645 105 V HN 0.345 nan 8.190 nan 0.000 0.447 106 R N -0.116 120.313 120.500 -0.118 0.000 2.105 106 R HA -0.180 4.159 4.340 -0.000 0.000 0.239 106 R C 2.396 178.660 176.300 -0.061 0.000 1.135 106 R CA 1.457 57.508 56.100 -0.081 0.000 0.967 106 R CB -0.342 29.919 30.300 -0.065 0.000 0.861 106 R HN 0.506 nan 8.270 nan 0.000 0.442 107 K N -0.066 120.301 120.400 -0.055 0.000 2.211 107 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 107 K C 1.986 178.566 176.600 -0.033 0.000 1.050 107 K CA 1.136 57.401 56.287 -0.037 0.000 0.945 107 K CB 0.075 32.558 32.500 -0.029 0.000 0.732 107 K HN 0.147 nan 8.250 nan 0.000 0.451 108 A N 0.789 123.585 122.820 -0.041 0.000 1.935 108 A HA -0.028 4.292 4.320 -0.000 0.000 0.214 108 A C 1.856 179.422 177.584 -0.030 0.000 1.178 108 A CA 0.738 52.758 52.037 -0.028 0.000 0.640 108 A CB -0.025 18.961 19.000 -0.024 0.000 0.825 108 A HN 0.044 nan 8.150 nan 0.000 0.447 109 I N -1.224 119.319 120.570 -0.045 0.000 2.480 109 I HA 0.106 4.275 4.170 -0.000 0.000 0.251 109 I C 1.949 178.040 176.117 -0.044 0.000 1.124 109 I CA 1.523 62.794 61.300 -0.048 0.000 1.444 109 I CB -1.446 36.512 38.000 -0.070 0.000 1.098 109 I HN 0.524 nan 8.210 nan 0.000 0.428 110 G N 2.067 110.840 108.800 -0.044 0.000 2.144 110 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 110 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 110 G C 0.302 175.177 174.900 -0.041 0.000 0.988 110 G CA 0.476 45.554 45.100 -0.037 0.000 0.659 110 G HN 0.575 nan 8.290 nan 0.000 0.522 111 K N -1.745 118.623 120.400 -0.053 0.000 2.672 111 K HA 0.633 4.953 4.320 -0.000 0.000 0.295 111 K C -3.548 173.008 176.600 -0.074 0.000 1.042 111 K CA -1.813 54.440 56.287 -0.057 0.000 0.869 111 K CB 1.015 33.481 32.500 -0.056 0.000 1.541 111 K HN -0.028 nan 8.250 nan 0.000 0.396 112 P HA 0.181 nan 4.420 nan 0.000 0.274 112 P C -0.933 176.281 177.300 -0.145 0.000 1.231 112 P CA -0.695 62.351 63.100 -0.091 0.000 0.790 112 P CB 1.061 32.723 31.700 -0.064 0.000 0.951 113 V N -1.354 118.421 119.914 -0.232 0.000 2.914 113 V HA 0.902 5.021 4.120 -0.000 0.000 0.314 113 V C -0.524 175.247 176.094 -0.539 0.000 1.084 113 V CA -1.458 60.624 62.300 -0.363 0.000 0.963 113 V CB 1.623 33.189 31.823 -0.428 0.000 1.025 113 V HN 0.617 nan 8.190 nan 0.000 0.432 114 A N 3.070 125.639 122.820 -0.418 0.000 2.340 114 A HA 0.803 5.122 4.320 -0.000 0.000 0.268 114 A C -0.996 176.316 177.584 -0.453 0.000 1.100 114 A CA -0.326 51.513 52.037 -0.331 0.000 0.803 114 A CB 0.200 19.080 19.000 -0.199 0.000 1.043 114 A HN 0.956 nan 8.150 nan 0.000 0.488 115 Y N 0.014 120.293 120.300 -0.035 0.000 2.429 115 Y HA 0.465 5.015 4.550 -0.000 0.000 0.342 115 Y C 0.405 176.282 175.900 -0.038 0.000 1.004 115 Y CA -0.582 57.517 58.100 -0.001 0.000 1.075 115 Y CB 1.782 40.265 38.460 0.039 0.000 1.214 115 Y HN 0.720 nan 8.280 nan 0.000 0.455 116 C N 3.985 123.374 119.300 0.149 0.000 2.265 116 C HA 0.687 5.147 4.460 -0.000 0.000 0.332 116 C C -0.116 174.878 174.990 0.007 0.000 1.248 116 C CA -0.611 58.466 59.018 0.099 0.000 1.727 116 C CB -1.968 25.855 27.740 0.138 0.000 2.348 116 C HN 0.898 nan 8.230 nan 0.000 0.519 117 C N 5.964 125.157 119.300 -0.178 0.000 2.358 117 C HA 0.734 5.194 4.460 -0.000 0.000 0.342 117 C C -0.011 174.742 174.990 -0.395 0.000 1.234 117 C CA -0.306 58.469 59.018 -0.404 0.000 1.969 117 C CB 0.416 27.613 27.740 -0.904 0.000 2.346 117 C HN 0.890 nan 8.230 nan 0.000 0.525 118 E N 1.059 121.110 120.200 -0.248 0.000 2.433 118 E HA 0.529 4.879 4.350 -0.000 0.000 0.273 118 E C -1.487 175.024 176.600 -0.148 0.000 0.950 118 E CA -0.760 55.526 56.400 -0.190 0.000 0.796 118 E CB 1.352 30.928 29.700 -0.206 0.000 1.330 118 E HN 0.464 nan 8.360 nan 0.000 0.455 119 L N 1.570 122.669 121.223 -0.207 0.000 2.276 119 L HA 0.344 4.683 4.340 -0.000 0.000 0.286 119 L C 0.292 177.022 176.870 -0.234 0.000 1.061 119 L CA -0.553 54.166 54.840 -0.202 0.000 0.807 119 L CB 0.499 42.446 42.059 -0.187 0.000 1.177 119 L HN 0.339 nan 8.230 nan 0.000 0.429 120 K N 4.606 124.868 120.400 -0.231 0.000 2.237 120 K HA 0.141 4.460 4.320 -0.000 0.000 0.283 120 K C -0.191 176.322 176.600 -0.145 0.000 1.080 120 K CA -0.585 55.565 56.287 -0.228 0.000 0.965 120 K CB 0.190 32.552 32.500 -0.230 0.000 1.098 120 K HN 0.416 nan 8.250 nan 0.000 0.434 121 I N 3.873 124.364 120.570 -0.132 0.000 2.578 121 I HA -0.086 4.083 4.170 -0.000 0.000 0.286 121 I C 0.402 176.514 176.117 -0.009 0.000 1.126 121 I CA 0.117 61.371 61.300 -0.077 0.000 1.380 121 I CB -0.020 37.930 38.000 -0.084 0.000 1.408 121 I HN 0.587 nan 8.210 nan 0.000 0.532 122 D N 6.025 126.431 120.400 0.009 0.000 2.383 122 D HA 0.451 5.091 4.640 -0.000 0.000 0.245 122 D C 0.469 176.815 176.300 0.076 0.000 1.263 122 D CA 0.270 54.292 54.000 0.037 0.000 0.936 122 D CB 0.343 41.160 40.800 0.028 0.000 1.053 122 D HN 0.785 nan 8.370 nan 0.000 0.507 123 G N 2.236 111.097 108.800 0.102 0.000 3.111 123 G HA2 0.387 4.347 3.960 -0.000 0.000 0.158 123 G HA3 0.387 4.347 3.960 -0.000 0.000 0.158 123 G C -1.418 173.541 174.900 0.099 0.000 1.161 123 G CA -0.519 44.658 45.100 0.129 0.000 1.025 123 G HN 0.413 nan 8.290 nan 0.000 0.619 124 L N 0.892 122.175 121.223 0.100 0.000 2.346 124 L HA 0.864 5.204 4.340 -0.000 0.000 0.274 124 L C 0.387 177.311 176.870 0.090 0.000 1.007 124 L CA -0.627 54.255 54.840 0.071 0.000 0.818 124 L CB 1.684 43.759 42.059 0.026 0.000 1.284 124 L HN 0.834 nan 8.230 nan 0.000 0.424 125 A N 5.976 128.849 122.820 0.088 0.000 2.366 125 A HA 0.651 4.971 4.320 -0.000 0.000 0.272 125 A C -0.410 177.200 177.584 0.044 0.000 1.135 125 A CA -0.252 51.837 52.037 0.087 0.000 0.804 125 A CB -0.303 18.750 19.000 0.088 0.000 1.064 125 A HN 0.765 nan 8.150 nan 0.000 0.499 126 I N -0.754 119.829 120.570 0.023 0.000 2.828 126 I HA 0.790 4.960 4.170 -0.000 0.000 0.302 126 I C -0.348 175.764 176.117 -0.008 0.000 1.101 126 I CA -0.691 60.616 61.300 0.012 0.000 1.031 126 I CB 2.449 40.452 38.000 0.006 0.000 1.231 126 I HN 0.400 nan 8.210 nan 0.000 0.427 127 S N 4.840 120.564 115.700 0.041 0.000 2.647 127 S HA 0.706 5.176 4.470 -0.000 0.000 0.300 127 S C -0.984 173.682 174.600 0.111 0.000 1.129 127 S CA -0.635 57.594 58.200 0.049 0.000 1.029 127 S CB 0.876 64.131 63.200 0.091 0.000 1.007 127 S HN 0.588 nan 8.310 nan 0.000 0.484 128 L N 4.638 125.933 121.223 0.121 0.000 2.307 128 L HA 0.648 4.987 4.340 -0.000 0.000 0.284 128 L C 0.315 177.344 176.870 0.264 0.000 1.023 128 L CA -0.815 54.185 54.840 0.267 0.000 0.810 128 L CB 1.528 43.807 42.059 0.368 0.000 1.231 128 L HN 0.521 nan 8.230 nan 0.000 0.423 129 R N 2.250 122.847 120.500 0.162 0.000 2.393 129 R HA 0.517 4.857 4.340 -0.000 0.000 0.310 129 R C -1.792 174.498 176.300 -0.016 0.000 0.968 129 R CA -0.481 55.681 56.100 0.104 0.000 0.867 129 R CB 1.156 31.459 30.300 0.006 0.000 1.124 129 R HN 0.475 nan 8.270 nan 0.000 0.450 130 Y N 1.781 122.178 120.300 0.162 0.000 2.391 130 Y HA 0.277 4.827 4.550 -0.000 0.000 0.341 130 Y C -0.458 175.495 175.900 0.089 0.000 0.965 130 Y CA -0.703 57.493 58.100 0.159 0.000 1.067 130 Y CB 2.449 41.031 38.460 0.203 0.000 1.199 130 Y HN 0.471 nan 8.280 nan 0.000 0.450 131 E N 2.754 123.060 120.200 0.176 0.000 2.186 131 E HA 0.272 4.622 4.350 -0.000 0.000 0.255 131 E C -0.927 175.738 176.600 0.109 0.000 0.881 131 E CA -0.740 55.726 56.400 0.110 0.000 0.752 131 E CB 0.821 30.548 29.700 0.045 0.000 1.176 131 E HN 0.734 nan 8.360 nan 0.000 0.421 132 N N 2.201 120.965 118.700 0.107 0.000 2.756 132 N HA -0.232 4.507 4.740 -0.000 0.000 0.248 132 N C 0.680 176.249 175.510 0.098 0.000 1.062 132 N CA 0.434 53.533 53.050 0.083 0.000 0.696 132 N CB -0.769 37.752 38.487 0.056 0.000 0.946 132 N HN 0.961 nan 8.380 nan 0.000 0.548 133 G N -2.290 106.592 108.800 0.137 0.000 2.189 133 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.267 133 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.267 133 G C 0.123 175.174 174.900 0.253 0.000 0.975 133 G CA 0.445 45.627 45.100 0.137 0.000 0.644 133 G HN 0.480 nan 8.290 nan 0.000 0.537 134 V N 1.203 121.273 119.914 0.260 0.000 2.398 134 V HA 0.525 4.645 4.120 -0.000 0.000 0.286 134 V C 0.455 176.648 176.094 0.165 0.000 1.026 134 V CA -0.846 61.585 62.300 0.217 0.000 0.868 134 V CB 1.516 33.393 31.823 0.091 0.000 0.982 134 V HN 0.367 nan 8.190 nan 0.000 0.443 135 F N 6.198 126.076 119.950 -0.121 0.000 2.518 135 F HA 0.191 4.718 4.527 -0.001 0.000 0.375 135 F C 1.125 176.734 175.800 -0.318 0.000 1.097 135 F CA -0.057 57.573 58.000 -0.616 0.000 1.108 135 F CB 0.913 39.672 39.000 -0.402 0.000 1.078 135 F HN 0.467 nan 8.300 nan 0.000 0.564 136 V N 3.114 122.657 119.914 -0.618 0.000 3.523 136 V HA 0.396 4.516 4.120 -0.000 0.000 0.255 136 V C 0.402 176.104 176.094 -0.654 0.000 1.226 136 V CA 0.065 62.055 62.300 -0.516 0.000 1.092 136 V CB -0.094 31.582 31.823 -0.245 0.000 0.817 136 V HN 0.785 nan 8.190 nan 0.000 0.458 137 R N -0.436 119.589 120.500 -0.792 0.000 2.604 137 R HA 0.577 4.917 4.340 -0.000 0.000 0.261 137 R C -1.015 175.137 176.300 -0.247 0.000 1.080 137 R CA 0.115 55.901 56.100 -0.523 0.000 0.917 137 R CB 1.972 32.127 30.300 -0.242 0.000 1.252 137 R HN 0.448 nan 8.270 nan 0.000 0.456 138 G N 1.334 110.095 108.800 -0.065 0.000 2.590 138 G HA2 0.745 4.705 3.960 -0.000 0.000 0.310 138 G HA3 0.745 4.705 3.960 -0.000 0.000 0.310 138 G C -1.481 173.472 174.900 0.089 0.000 1.347 138 G CA -0.244 44.981 45.100 0.209 0.000 0.963 138 G HN 0.649 nan 8.290 nan 0.000 0.494 139 A N 1.527 124.404 122.820 0.095 0.000 2.479 139 A HA 0.953 5.273 4.320 -0.000 0.000 0.296 139 A C 0.354 177.987 177.584 0.081 0.000 1.121 139 A CA -0.329 51.749 52.037 0.068 0.000 0.743 139 A CB 1.407 20.448 19.000 0.068 0.000 1.323 139 A HN 1.378 nan 8.150 nan 0.000 0.415 140 T N -1.705 112.874 114.554 0.042 0.000 2.902 140 T HA 0.407 4.757 4.350 -0.000 0.000 0.280 140 T C 1.069 175.833 174.700 0.106 0.000 0.992 140 T CA -0.321 61.794 62.100 0.024 0.000 1.015 140 T CB 1.166 69.999 68.868 -0.059 0.000 1.044 140 T HN 0.733 nan 8.240 nan 0.000 0.520 141 R N 0.596 121.122 120.500 0.044 0.000 2.092 141 R HA 0.125 4.464 4.340 -0.000 0.000 0.231 141 R C 1.706 178.036 176.300 0.051 0.000 1.119 141 R CA 1.535 57.630 56.100 -0.009 0.000 0.970 141 R CB -1.159 29.113 30.300 -0.046 0.000 0.864 141 R HN 1.086 nan 8.270 nan 0.000 0.440 142 G N 0.716 109.527 108.800 0.017 0.000 2.561 142 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.289 142 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.289 142 G C -0.011 174.840 174.900 -0.081 0.000 1.169 142 G CA 0.553 45.648 45.100 -0.009 0.000 0.980 142 G HN 0.613 nan 8.290 nan 0.000 0.550 143 D N 1.041 121.410 120.400 -0.051 0.000 2.388 143 D HA 0.438 5.077 4.640 -0.000 0.000 0.221 143 D C 1.650 177.895 176.300 -0.092 0.000 1.133 143 D CA 1.115 55.062 54.000 -0.088 0.000 0.831 143 D CB -0.063 40.708 40.800 -0.048 0.000 0.962 143 D HN 2.163 nan 8.370 nan 0.000 0.502 144 G N 0.235 108.979 108.800 -0.093 0.000 2.268 144 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.240 144 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.240 144 G C 1.167 175.999 174.900 -0.113 0.000 1.010 144 G CA 0.846 45.836 45.100 -0.182 0.000 0.618 144 G HN 0.699 nan 8.290 nan 0.000 0.516 145 T N -2.878 111.694 114.554 0.029 0.000 2.958 145 T HA 0.598 4.947 4.350 -0.000 0.000 0.256 145 T C 0.255 175.030 174.700 0.125 0.000 0.983 145 T CA 0.876 63.021 62.100 0.076 0.000 0.924 145 T CB 1.107 69.967 68.868 -0.013 0.000 1.136 145 T HN 1.079 nan 8.240 nan 0.000 0.506 146 V N 1.119 121.095 119.914 0.104 0.000 2.655 146 V HA 0.774 4.893 4.120 -0.000 0.000 0.301 146 V C 0.433 176.508 176.094 -0.032 0.000 1.082 146 V CA -0.653 61.608 62.300 -0.064 0.000 0.899 146 V CB 1.379 33.170 31.823 -0.053 0.000 1.014 146 V HN 0.550 nan 8.190 nan 0.000 0.429 147 G N 3.233 111.937 108.800 -0.160 0.000 2.990 147 G HA2 0.754 4.714 3.960 -0.000 0.000 0.208 147 G HA3 0.754 4.714 3.960 -0.000 0.000 0.208 147 G C -0.904 173.948 174.900 -0.079 0.000 1.334 147 G CA -0.532 44.557 45.100 -0.018 0.000 1.024 147 G HN 0.626 nan 8.290 nan 0.000 0.574 148 E N -0.286 119.862 120.200 -0.087 0.000 2.183 148 E HA 0.222 4.572 4.350 -0.000 0.000 0.271 148 E C -0.726 175.831 176.600 -0.071 0.000 0.919 148 E CA -0.459 55.877 56.400 -0.107 0.000 0.781 148 E CB 2.205 31.712 29.700 -0.323 0.000 1.140 148 E HN 0.481 nan 8.360 nan 0.000 0.402 149 N N 3.251 121.965 118.700 0.024 0.000 2.420 149 N HA 0.132 4.871 4.740 -0.000 0.000 0.262 149 N C -0.005 175.581 175.510 0.126 0.000 1.144 149 N CA -0.044 53.030 53.050 0.041 0.000 0.952 149 N CB 0.323 38.831 38.487 0.033 0.000 1.081 149 N HN 0.518 nan 8.380 nan 0.000 0.480 150 I N 0.566 121.180 120.570 0.073 0.000 3.426 150 I HA 0.240 4.410 4.170 -0.000 0.000 0.329 150 I C 0.598 176.784 176.117 0.114 0.000 1.553 150 I CA -0.607 60.764 61.300 0.119 0.000 1.019 150 I CB 0.493 38.514 38.000 0.034 0.000 1.376 150 I HN 0.316 nan 8.210 nan 0.000 0.525 151 T N 0.426 115.016 114.554 0.060 0.000 2.635 151 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 151 T C 1.549 176.315 174.700 0.110 0.000 1.040 151 T CA 2.279 64.392 62.100 0.023 0.000 1.156 151 T CB -0.074 68.663 68.868 -0.219 0.000 0.863 151 T HN 0.429 nan 8.240 nan 0.000 0.430 152 E N 1.290 121.526 120.200 0.060 0.000 2.026 152 E HA -0.158 4.192 4.350 -0.000 0.000 0.206 152 E C 2.263 178.921 176.600 0.097 0.000 1.028 152 E CA 1.453 57.893 56.400 0.067 0.000 0.845 152 E CB -0.589 29.137 29.700 0.043 0.000 0.772 152 E HN 0.324 nan 8.360 nan 0.000 0.462 153 N N -0.136 118.626 118.700 0.103 0.000 2.060 153 N HA -0.187 4.552 4.740 -0.000 0.000 0.195 153 N C 1.729 177.286 175.510 0.080 0.000 1.028 153 N CA 1.082 54.187 53.050 0.091 0.000 0.861 153 N CB -0.342 38.213 38.487 0.113 0.000 1.029 153 N HN 0.134 nan 8.380 nan 0.000 0.428 154 L N -0.024 121.271 121.223 0.120 0.000 2.265 154 L HA -0.070 4.269 4.340 -0.000 0.000 0.215 154 L C 1.970 178.889 176.870 0.082 0.000 1.117 154 L CA 0.816 55.718 54.840 0.104 0.000 0.782 154 L CB -0.126 42.053 42.059 0.200 0.000 0.914 154 L HN 0.154 nan 8.230 nan 0.000 0.441 155 R N -0.758 119.839 120.500 0.162 0.000 2.307 155 R HA -0.070 4.270 4.340 -0.000 0.000 0.199 155 R C 1.990 178.315 176.300 0.043 0.000 1.000 155 R CA 1.253 57.429 56.100 0.127 0.000 1.023 155 R CB -0.106 30.299 30.300 0.176 0.000 0.908 155 R HN 0.413 nan 8.270 nan 0.000 0.473 156 T N -3.091 111.479 114.554 0.026 0.000 3.129 156 T HA 0.127 4.477 4.350 -0.000 0.000 0.251 156 T C 0.565 175.247 174.700 -0.030 0.000 1.117 156 T CA -0.144 61.956 62.100 0.000 0.000 1.034 156 T CB 0.264 69.134 68.868 0.003 0.000 0.968 156 T HN -0.207 nan 8.240 nan 0.000 0.526 157 V N 3.111 122.997 119.914 -0.047 0.000 2.364 157 V HA 0.402 4.522 4.120 -0.000 0.000 0.272 157 V C 1.521 177.558 176.094 -0.096 0.000 1.036 157 V CA -1.013 61.236 62.300 -0.086 0.000 0.880 157 V CB 1.174 32.931 31.823 -0.110 0.000 0.991 157 V HN 0.207 nan 8.190 nan 0.000 0.460 158 R N 3.359 123.804 120.500 -0.093 0.000 2.133 158 R HA -0.189 4.151 4.340 -0.000 0.000 0.245 158 R C 2.466 178.705 176.300 -0.101 0.000 1.137 158 R CA 2.308 58.356 56.100 -0.087 0.000 0.947 158 R CB -0.831 29.420 30.300 -0.082 0.000 0.865 158 R HN 0.898 nan 8.270 nan 0.000 0.437 159 S N -0.170 115.454 115.700 -0.126 0.000 2.419 159 S HA -0.044 4.426 4.470 -0.000 0.000 0.233 159 S C 1.154 175.687 174.600 -0.113 0.000 1.016 159 S CA 0.444 58.569 58.200 -0.125 0.000 0.974 159 S CB -0.384 62.718 63.200 -0.163 0.000 0.786 159 S HN 0.019 nan 8.310 nan 0.000 0.492 160 V N 5.721 125.556 119.914 -0.131 0.000 2.425 160 V HA 0.195 4.314 4.120 -0.000 0.000 0.276 160 V C -1.893 174.099 176.094 -0.170 0.000 1.017 160 V CA -1.447 60.755 62.300 -0.162 0.000 1.062 160 V CB -0.157 31.492 31.823 -0.290 0.000 0.997 160 V HN 0.400 nan 8.190 nan 0.000 0.476 161 P HA 0.201 nan 4.420 nan 0.000 0.281 161 P C 0.552 177.840 177.300 -0.021 0.000 1.252 161 P CA -0.410 62.595 63.100 -0.160 0.000 0.778 161 P CB 1.204 32.694 31.700 -0.350 0.000 0.895 162 M N 1.900 121.512 119.600 0.020 0.000 2.288 162 M HA 0.040 4.520 4.480 -0.000 0.000 0.266 162 M C 1.019 177.446 176.300 0.212 0.000 1.072 162 M CA 1.366 56.748 55.300 0.138 0.000 1.132 162 M CB -0.627 32.029 32.600 0.092 0.000 1.386 162 M HN 0.401 nan 8.290 nan 0.000 0.432 163 R N 0.043 120.604 120.500 0.102 0.000 2.574 163 R HA 0.566 4.906 4.340 -0.000 0.000 0.288 163 R C -0.726 175.537 176.300 -0.061 0.000 1.004 163 R CA -0.476 55.673 56.100 0.083 0.000 0.895 163 R CB 2.431 32.759 30.300 0.047 0.000 1.191 163 R HN 0.115 nan 8.270 nan 0.000 0.444 164 L N 0.797 121.945 121.223 -0.126 0.000 2.456 164 L HA 0.115 4.455 4.340 -0.000 0.000 0.246 164 L C 2.002 178.773 176.870 -0.166 0.000 1.238 164 L CA 0.098 54.764 54.840 -0.291 0.000 0.826 164 L CB 0.378 42.232 42.059 -0.341 0.000 1.150 164 L HN 0.785 nan 8.230 nan 0.000 0.514 165 T N -3.710 110.742 114.554 -0.169 0.000 3.088 165 T HA 0.066 4.416 4.350 -0.000 0.000 0.259 165 T C 0.423 175.086 174.700 -0.061 0.000 1.122 165 T CA 0.332 62.372 62.100 -0.100 0.000 1.095 165 T CB 0.021 68.833 68.868 -0.093 0.000 0.930 165 T HN 0.457 nan 8.240 nan 0.000 0.508 166 E N 1.744 121.909 120.200 -0.059 0.000 2.272 166 E HA 0.380 4.730 4.350 -0.000 0.000 0.269 166 E C -2.760 173.834 176.600 -0.010 0.000 0.877 166 E CA -2.507 53.879 56.400 -0.025 0.000 0.755 166 E CB 2.315 32.007 29.700 -0.014 0.000 1.192 166 E HN -0.090 nan 8.360 nan 0.000 0.422 167 P HA 0.068 nan 4.420 nan 0.000 0.232 167 P C -0.437 176.886 177.300 0.039 0.000 1.738 167 P CA 0.240 63.355 63.100 0.027 0.000 0.948 167 P CB -0.860 30.854 31.700 0.024 0.000 1.943 168 I N -2.898 117.696 120.570 0.041 0.000 2.607 168 I HA 0.541 4.711 4.170 -0.000 0.000 0.305 168 I C -0.406 175.764 176.117 0.088 0.000 0.995 168 I CA -1.031 60.302 61.300 0.055 0.000 1.148 168 I CB 2.038 40.064 38.000 0.044 0.000 1.323 168 I HN -0.254 nan 8.210 nan 0.000 0.461 169 S N 4.524 120.280 115.700 0.094 0.000 2.457 169 S HA 0.704 5.174 4.470 -0.000 0.000 0.289 169 S C -0.206 174.469 174.600 0.126 0.000 1.163 169 S CA -0.577 57.697 58.200 0.124 0.000 1.078 169 S CB 1.356 64.614 63.200 0.096 0.000 0.987 169 S HN 0.695 nan 8.310 nan 0.000 0.482 170 V N 0.685 120.702 119.914 0.171 0.000 3.232 170 V HA 0.703 4.823 4.120 -0.000 0.000 0.303 170 V C -1.539 174.656 176.094 0.168 0.000 1.311 170 V CA -1.059 61.320 62.300 0.131 0.000 1.061 170 V CB 2.125 33.995 31.823 0.079 0.000 1.085 170 V HN 0.761 nan 8.190 nan 0.000 0.447 171 E N 0.911 121.158 120.200 0.077 0.000 2.241 171 E HA 0.690 5.040 4.350 -0.000 0.000 0.263 171 E C -1.147 175.428 176.600 -0.042 0.000 0.882 171 E CA -0.655 55.787 56.400 0.070 0.000 0.769 171 E CB 2.524 32.263 29.700 0.065 0.000 1.185 171 E HN 1.113 nan 8.360 nan 0.000 0.415 172 V N 0.358 120.224 119.914 -0.079 0.000 3.040 172 V HA 0.757 4.876 4.120 -0.000 0.000 0.312 172 V C -0.824 175.151 176.094 -0.198 0.000 1.115 172 V CA -1.039 61.125 62.300 -0.227 0.000 0.998 172 V CB 2.172 33.698 31.823 -0.495 0.000 1.042 172 V HN 0.477 nan 8.190 nan 0.000 0.433 173 R N 0.601 120.965 120.500 -0.228 0.000 2.892 173 R HA 1.006 5.346 4.340 -0.000 0.000 0.265 173 R C 0.212 176.215 176.300 -0.495 0.000 1.025 173 R CA 0.219 56.187 56.100 -0.221 0.000 0.982 173 R CB 1.820 32.076 30.300 -0.074 0.000 1.185 173 R HN 1.503 nan 8.270 nan 0.000 0.484 174 G N -0.195 108.282 108.800 -0.538 0.000 2.348 174 G HA2 0.369 4.329 3.960 -0.000 0.000 0.296 174 G HA3 0.369 4.329 3.960 -0.000 0.000 0.296 174 G C -1.648 173.062 174.900 -0.318 0.000 1.258 174 G CA -0.506 43.966 45.100 -1.046 0.000 0.868 174 G HN 0.400 nan 8.290 nan 0.000 0.488 175 E N -1.485 118.674 120.200 -0.068 0.000 2.256 175 E HA 0.615 4.965 4.350 -0.000 0.000 0.267 175 E C -1.134 175.570 176.600 0.173 0.000 0.892 175 E CA -0.539 55.965 56.400 0.174 0.000 0.775 175 E CB 2.160 32.064 29.700 0.340 0.000 1.207 175 E HN 0.716 nan 8.360 nan 0.000 0.420 176 C N 5.561 124.952 119.300 0.151 0.000 2.345 176 C HA 0.827 5.287 4.460 -0.000 0.000 0.323 176 C C -1.306 173.789 174.990 0.174 0.000 1.276 176 C CA -0.346 58.726 59.018 0.090 0.000 1.543 176 C CB -1.209 26.530 27.740 -0.002 0.000 2.211 176 C HN 0.686 nan 8.230 nan 0.000 0.493 177 Y N 2.912 123.197 120.300 -0.025 0.000 2.805 177 Y HA 0.782 5.332 4.550 -0.000 0.000 0.323 177 Y C -0.747 175.149 175.900 -0.007 0.000 1.279 177 Y CA -1.987 56.113 58.100 0.001 0.000 1.103 177 Y CB 1.162 39.650 38.460 0.048 0.000 1.324 177 Y HN 0.604 nan 8.280 nan 0.000 0.498 178 M N 2.918 122.600 119.600 0.137 0.000 2.093 178 M HA 0.533 5.013 4.480 -0.000 0.000 0.297 178 M C -3.026 173.419 176.300 0.241 0.000 0.938 178 M CA -1.995 53.339 55.300 0.057 0.000 0.920 178 M CB 1.827 34.474 32.600 0.079 0.000 1.517 178 M HN 0.462 nan 8.290 nan 0.000 0.427 179 P HA 0.066 nan 4.420 nan 0.000 0.268 179 P C -0.304 177.138 177.300 0.236 0.000 1.208 179 P CA 0.125 63.414 63.100 0.315 0.000 0.777 179 P CB 0.607 32.450 31.700 0.239 0.000 0.875 180 K N 1.343 121.862 120.400 0.198 0.000 2.020 180 K HA -0.304 4.016 4.320 -0.000 0.000 0.212 180 K C 2.025 178.743 176.600 0.197 0.000 1.050 180 K CA 1.876 58.263 56.287 0.167 0.000 0.929 180 K CB -0.337 32.217 32.500 0.090 0.000 0.714 180 K HN 0.430 nan 8.250 nan 0.000 0.443 181 Q N 1.089 120.977 119.800 0.146 0.000 2.103 181 Q HA -0.237 4.102 4.340 -0.000 0.000 0.213 181 Q C 1.819 177.889 176.000 0.117 0.000 1.008 181 Q CA 2.775 58.646 55.803 0.115 0.000 0.879 181 Q CB -0.242 28.552 28.738 0.093 0.000 0.946 181 Q HN 0.226 nan 8.270 nan 0.000 0.413 182 S N -0.792 114.984 115.700 0.126 0.000 2.446 182 S HA 0.016 4.485 4.470 -0.000 0.000 0.225 182 S C 1.356 176.034 174.600 0.129 0.000 1.016 182 S CA 0.501 58.760 58.200 0.098 0.000 0.943 182 S CB -0.404 62.834 63.200 0.063 0.000 0.786 182 S HN 0.506 nan 8.310 nan 0.000 0.508 183 F N 3.001 122.977 119.950 0.044 0.000 2.069 183 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 183 F C 2.098 177.937 175.800 0.066 0.000 1.113 183 F CA 1.305 59.337 58.000 0.053 0.000 1.214 183 F CB -0.600 38.438 39.000 0.064 0.000 0.978 183 F HN -0.063 nan 8.300 nan 0.000 0.474 184 V N 1.124 121.174 119.914 0.226 0.000 2.215 184 V HA -0.415 3.705 4.120 -0.000 0.000 0.249 184 V C 2.713 178.803 176.094 -0.006 0.000 1.054 184 V CA 2.219 64.581 62.300 0.104 0.000 1.012 184 V CB -1.841 30.061 31.823 0.132 0.000 0.639 184 V HN 0.574 nan 8.190 nan 0.000 0.448 185 A N 0.171 123.005 122.820 0.023 0.000 1.862 185 A HA -0.315 4.005 4.320 -0.000 0.000 0.217 185 A C 2.174 179.742 177.584 -0.027 0.000 1.251 185 A CA 2.695 54.735 52.037 0.004 0.000 0.673 185 A CB -1.164 17.847 19.000 0.019 0.000 0.843 185 A HN 0.559 nan 8.150 nan 0.000 0.458 186 L N 0.332 121.539 121.223 -0.026 0.000 2.125 186 L HA -0.359 3.980 4.340 -0.000 0.000 0.234 186 L C 1.956 178.799 176.870 -0.046 0.000 1.110 186 L CA 2.992 57.816 54.840 -0.027 0.000 0.832 186 L CB -1.196 40.848 42.059 -0.026 0.000 0.922 186 L HN 0.551 nan 8.230 nan 0.000 0.449 187 N N -0.257 118.364 118.700 -0.132 0.000 2.043 187 N HA -0.235 4.505 4.740 -0.000 0.000 0.193 187 N C 1.677 177.140 175.510 -0.078 0.000 1.037 187 N CA 1.752 54.718 53.050 -0.139 0.000 0.851 187 N CB -0.392 37.939 38.487 -0.260 0.000 1.027 187 N HN 0.765 nan 8.380 nan 0.000 0.422 188 E N 1.362 121.526 120.200 -0.059 0.000 2.187 188 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 188 E C 1.726 178.310 176.600 -0.026 0.000 1.004 188 E CA 1.675 58.056 56.400 -0.032 0.000 0.813 188 E CB -0.555 29.135 29.700 -0.016 0.000 0.736 188 E HN 0.618 nan 8.360 nan 0.000 0.468 189 E N 1.073 121.259 120.200 -0.024 0.000 2.015 189 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 189 E C 2.248 178.836 176.600 -0.020 0.000 0.991 189 E CA 0.919 57.310 56.400 -0.015 0.000 0.802 189 E CB -0.124 29.573 29.700 -0.006 0.000 0.759 189 E HN 0.254 nan 8.360 nan 0.000 0.447 190 R N 0.441 120.925 120.500 -0.026 0.000 2.139 190 R HA -0.159 4.180 4.340 -0.000 0.000 0.243 190 R C 2.462 178.730 176.300 -0.053 0.000 1.145 190 R CA 1.351 57.426 56.100 -0.042 0.000 0.976 190 R CB -0.251 30.008 30.300 -0.068 0.000 0.866 190 R HN 0.264 nan 8.270 nan 0.000 0.449 191 E N 1.312 121.482 120.200 -0.050 0.000 2.051 191 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 191 E C 1.702 178.282 176.600 -0.032 0.000 0.991 191 E CA 1.401 57.774 56.400 -0.044 0.000 0.799 191 E CB 0.060 29.738 29.700 -0.037 0.000 0.748 191 E HN 0.432 nan 8.360 nan 0.000 0.449 192 E N 0.170 120.355 120.200 -0.025 0.000 2.204 192 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 192 E C 1.362 177.951 176.600 -0.019 0.000 0.990 192 E CA 0.483 56.872 56.400 -0.018 0.000 0.821 192 E CB -0.054 29.638 29.700 -0.013 0.000 0.750 192 E HN 0.163 nan 8.360 nan 0.000 0.477 193 N N 0.188 118.874 118.700 -0.023 0.000 2.322 193 N HA 0.010 4.750 4.740 -0.000 0.000 0.194 193 N C 0.537 176.029 175.510 -0.030 0.000 1.126 193 N CA 0.680 53.717 53.050 -0.022 0.000 0.845 193 N CB 1.022 39.497 38.487 -0.020 0.000 0.976 193 N HN 0.184 nan 8.380 nan 0.000 0.475 194 G N 1.588 110.368 108.800 -0.034 0.000 2.356 194 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.296 194 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.296 194 G C -0.284 174.584 174.900 -0.053 0.000 1.022 194 G CA 0.298 45.375 45.100 -0.038 0.000 0.961 194 G HN 0.405 nan 8.290 nan 0.000 0.510 195 Q N -0.200 119.556 119.800 -0.072 0.000 2.342 195 Q HA 0.384 4.724 4.340 -0.000 0.000 0.267 195 Q C -0.764 175.144 176.000 -0.153 0.000 1.038 195 Q CA -1.152 54.587 55.803 -0.106 0.000 0.832 195 Q CB 1.425 30.098 28.738 -0.109 0.000 1.323 195 Q HN 0.253 nan 8.270 nan 0.000 0.448 196 D N 3.189 123.480 120.400 -0.181 0.000 2.497 196 D HA -0.023 4.617 4.640 -0.000 0.000 0.285 196 D C 0.330 176.428 176.300 -0.337 0.000 1.452 196 D CA 0.458 54.331 54.000 -0.212 0.000 1.132 196 D CB -0.613 40.063 40.800 -0.206 0.000 1.132 196 D HN 0.412 nan 8.370 nan 0.000 0.555 197 I N -1.832 118.596 120.570 -0.237 0.000 2.880 197 I HA -0.011 4.159 4.170 -0.000 0.000 0.296 197 I C 0.255 176.216 176.117 -0.260 0.000 1.220 197 I CA -0.256 60.898 61.300 -0.243 0.000 1.435 197 I CB 0.086 38.006 38.000 -0.132 0.000 1.339 197 I HN -0.057 nan 8.210 nan 0.000 0.583 198 F N 4.254 124.138 119.950 -0.110 0.000 2.572 198 F HA 0.212 4.739 4.527 -0.001 0.000 0.370 198 F C 1.655 177.522 175.800 0.113 0.000 1.103 198 F CA 0.618 58.611 58.000 -0.013 0.000 1.286 198 F CB 0.806 39.811 39.000 0.008 0.000 1.105 198 F HN 0.736 nan 8.300 nan 0.000 0.583 199 A N 3.275 126.306 122.820 0.352 0.000 1.828 199 A HA -0.138 4.181 4.320 -0.000 0.000 0.215 199 A C 0.510 178.379 177.584 0.475 0.000 1.203 199 A CA 1.915 54.141 52.037 0.315 0.000 0.614 199 A CB -0.710 18.412 19.000 0.203 0.000 0.844 199 A HN 0.851 nan 8.150 nan 0.000 0.445 200 N N -3.213 115.729 118.700 0.404 0.000 2.262 200 N HA 0.494 5.234 4.740 -0.000 0.000 0.295 200 N C -2.823 172.661 175.510 -0.044 0.000 1.161 200 N CA -2.067 51.027 53.050 0.075 0.000 0.767 200 N CB 0.927 39.421 38.487 0.011 0.000 1.499 200 N HN -0.231 nan 8.380 nan 0.000 0.476 201 P HA -0.269 nan 4.420 nan 0.000 0.218 201 P C 1.117 178.405 177.300 -0.020 0.000 1.147 201 P CA 1.318 64.187 63.100 -0.385 0.000 0.827 201 P CB 0.203 31.634 31.700 -0.449 0.000 0.778 202 R N -0.265 120.222 120.500 -0.022 0.000 2.062 202 R HA -0.098 4.242 4.340 -0.000 0.000 0.231 202 R C 1.718 178.016 176.300 -0.003 0.000 1.136 202 R CA 1.576 57.685 56.100 0.015 0.000 0.948 202 R CB -0.885 29.433 30.300 0.029 0.000 0.845 202 R HN 0.167 nan 8.270 nan 0.000 0.430 203 N N 0.636 119.354 118.700 0.031 0.000 2.381 203 N HA -0.091 4.649 4.740 -0.000 0.000 0.182 203 N C 1.565 177.045 175.510 -0.050 0.000 1.025 203 N CA 1.055 54.120 53.050 0.026 0.000 0.888 203 N CB 0.012 38.575 38.487 0.127 0.000 0.965 203 N HN 0.327 nan 8.380 nan 0.000 0.438 204 A N 1.179 123.915 122.820 -0.140 0.000 1.873 204 A HA 0.058 4.378 4.320 -0.000 0.000 0.215 204 A C 2.403 179.671 177.584 -0.528 0.000 1.186 204 A CA 1.652 53.214 52.037 -0.791 0.000 0.616 204 A CB -0.673 18.146 19.000 -0.301 0.000 0.823 204 A HN 0.283 nan 8.150 nan 0.000 0.442 205 A N -0.059 122.641 122.820 -0.201 0.000 1.877 205 A HA 0.158 4.477 4.320 -0.000 0.000 0.216 205 A C 2.524 180.036 177.584 -0.120 0.000 1.186 205 A CA 2.203 54.166 52.037 -0.124 0.000 0.620 205 A CB -1.091 17.896 19.000 -0.022 0.000 0.822 205 A HN 1.057 nan 8.150 nan 0.000 0.443 206 A N -0.568 122.190 122.820 -0.104 0.000 1.902 206 A HA 0.138 4.457 4.320 -0.000 0.000 0.217 206 A C 2.405 179.945 177.584 -0.074 0.000 1.181 206 A CA 1.894 53.880 52.037 -0.086 0.000 0.623 206 A CB -1.372 17.568 19.000 -0.101 0.000 0.818 206 A HN 0.752 nan 8.150 nan 0.000 0.443 207 G N -0.771 107.975 108.800 -0.090 0.000 2.422 207 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.218 207 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.218 207 G C 1.794 176.696 174.900 0.005 0.000 1.146 207 G CA 1.354 46.469 45.100 0.026 0.000 0.769 207 G HN 0.497 nan 8.290 nan 0.000 0.547 208 S N 0.372 116.004 115.700 -0.114 0.000 2.329 208 S HA 0.050 4.519 4.470 -0.000 0.000 0.215 208 S C 2.264 176.865 174.600 0.002 0.000 1.031 208 S CA 0.591 58.757 58.200 -0.056 0.000 0.985 208 S CB -0.403 62.727 63.200 -0.117 0.000 0.917 208 S HN 0.256 nan 8.310 nan 0.000 0.441 209 L N 1.011 122.219 121.223 -0.025 0.000 2.129 209 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 209 L C 1.767 178.648 176.870 0.017 0.000 1.087 209 L CA 1.218 56.055 54.840 -0.004 0.000 0.757 209 L CB -0.321 41.715 42.059 -0.038 0.000 0.896 209 L HN 0.193 nan 8.230 nan 0.000 0.434 210 R N -0.281 120.214 120.500 -0.007 0.000 2.555 210 R HA 0.045 4.385 4.340 -0.000 0.000 0.272 210 R C 0.052 176.586 176.300 0.389 0.000 1.089 210 R CA -0.234 55.849 56.100 -0.029 0.000 1.126 210 R CB -0.019 30.186 30.300 -0.159 0.000 1.250 210 R HN 0.137 nan 8.270 nan 0.000 0.551 211 Q N 0.787 120.786 119.800 0.333 0.000 2.274 211 Q HA 0.146 4.485 4.340 -0.000 0.000 0.256 211 Q C 0.671 176.812 176.000 0.235 0.000 0.927 211 Q CA -0.056 55.898 55.803 0.252 0.000 0.939 211 Q CB 1.236 30.056 28.738 0.136 0.000 1.201 211 Q HN 0.218 nan 8.270 nan 0.000 0.426 212 L N 1.993 123.230 121.223 0.024 0.000 2.201 212 L HA -0.005 4.335 4.340 -0.000 0.000 0.212 212 L C 0.416 177.220 176.870 -0.110 0.000 1.105 212 L CA 0.770 55.461 54.840 -0.249 0.000 0.775 212 L CB 0.019 41.868 42.059 -0.350 0.000 0.913 212 L HN 0.684 nan 8.230 nan 0.000 0.440 213 D N -0.559 119.821 120.400 -0.033 0.000 2.411 213 D HA 0.019 4.658 4.640 -0.000 0.000 0.225 213 D C 1.454 177.760 176.300 0.010 0.000 1.156 213 D CA 0.075 54.064 54.000 -0.018 0.000 0.874 213 D CB 0.997 41.791 40.800 -0.010 0.000 1.034 213 D HN 0.080 nan 8.370 nan 0.000 0.502 214 T N 1.679 116.238 114.554 0.010 0.000 2.881 214 T HA -0.198 4.152 4.350 -0.000 0.000 0.270 214 T C 1.688 176.397 174.700 0.016 0.000 1.068 214 T CA 0.686 62.801 62.100 0.024 0.000 1.131 214 T CB -0.112 68.770 68.868 0.023 0.000 0.871 214 T HN 0.202 nan 8.240 nan 0.000 0.479 215 K N 1.317 121.721 120.400 0.007 0.000 2.059 215 K HA -0.076 4.244 4.320 -0.000 0.000 0.212 215 K C 2.222 178.828 176.600 0.009 0.000 1.050 215 K CA 1.697 57.987 56.287 0.005 0.000 0.927 215 K CB -0.686 31.815 32.500 0.001 0.000 0.714 215 K HN 0.546 nan 8.250 nan 0.000 0.447 216 I N 0.495 121.074 120.570 0.015 0.000 2.162 216 I HA -0.218 3.952 4.170 -0.000 0.000 0.238 216 I C 2.350 178.478 176.117 0.019 0.000 1.076 216 I CA 0.697 62.009 61.300 0.021 0.000 1.353 216 I CB -0.738 37.282 38.000 0.033 0.000 1.063 216 I HN -0.195 nan 8.210 nan 0.000 0.408 217 V N 1.868 121.797 119.914 0.025 0.000 2.311 217 V HA -0.408 3.711 4.120 -0.000 0.000 0.256 217 V C 2.848 178.943 176.094 0.002 0.000 1.077 217 V CA 2.295 64.605 62.300 0.017 0.000 1.067 217 V CB -1.451 30.392 31.823 0.033 0.000 0.659 217 V HN 0.574 nan 8.190 nan 0.000 0.451 218 A N -0.551 122.272 122.820 0.004 0.000 1.948 218 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 218 A C 2.257 179.835 177.584 -0.011 0.000 1.177 218 A CA 2.216 54.251 52.037 -0.004 0.000 0.636 218 A CB -0.456 18.544 19.000 0.000 0.000 0.815 218 A HN 0.603 nan 8.150 nan 0.000 0.449 219 K N -1.168 119.229 120.400 -0.005 0.000 2.459 219 K HA 0.071 4.391 4.320 -0.000 0.000 0.193 219 K C 1.850 178.444 176.600 -0.011 0.000 1.030 219 K CA -0.068 56.215 56.287 -0.007 0.000 1.026 219 K CB 0.081 32.581 32.500 0.000 0.000 0.809 219 K HN 0.196 nan 8.250 nan 0.000 0.504 220 R N 0.977 121.468 120.500 -0.016 0.000 2.115 220 R HA -0.047 4.293 4.340 -0.000 0.000 0.226 220 R C 0.111 176.386 176.300 -0.041 0.000 1.100 220 R CA 0.478 56.562 56.100 -0.027 0.000 0.980 220 R CB -0.918 29.357 30.300 -0.041 0.000 0.875 220 R HN 0.276 nan 8.270 nan 0.000 0.445 221 N N -0.148 118.521 118.700 -0.052 0.000 2.483 221 N HA -0.161 4.579 4.740 -0.000 0.000 0.280 221 N C -1.513 173.930 175.510 -0.112 0.000 1.315 221 N CA 0.258 53.266 53.050 -0.070 0.000 0.637 221 N CB -0.988 37.471 38.487 -0.046 0.000 0.893 221 N HN 0.104 nan 8.380 nan 0.000 0.535 222 L N 1.018 122.146 121.223 -0.158 0.000 2.301 222 L HA 0.719 5.059 4.340 -0.000 0.000 0.264 222 L C 0.571 177.221 176.870 -0.367 0.000 1.016 222 L CA -1.108 53.579 54.840 -0.255 0.000 0.821 222 L CB 1.860 43.801 42.059 -0.197 0.000 1.346 222 L HN 0.478 nan 8.230 nan 0.000 0.429 223 N N -0.981 117.323 118.700 -0.661 0.000 3.102 223 N HA 0.672 5.412 4.740 -0.000 0.000 0.299 223 N C -1.402 173.696 175.510 -0.687 0.000 1.482 223 N CA -0.158 52.466 53.050 -0.710 0.000 0.785 223 N CB 2.512 40.476 38.487 -0.872 0.000 1.680 223 N HN 0.789 nan 8.380 nan 0.000 0.594 224 T N -2.565 111.708 114.554 -0.469 0.000 2.787 224 T HA 0.743 5.093 4.350 -0.000 0.000 0.297 224 T C -1.257 173.258 174.700 -0.309 0.000 1.221 224 T CA -0.605 61.375 62.100 -0.199 0.000 1.006 224 T CB 1.241 70.028 68.868 -0.134 0.000 1.328 224 T HN 0.294 nan 8.240 nan 0.000 0.509 225 F N 0.465 120.461 119.950 0.077 0.000 2.623 225 F HA 0.509 5.036 4.527 -0.000 0.000 0.323 225 F C -1.104 174.594 175.800 -0.170 0.000 1.158 225 F CA -1.236 56.765 58.000 0.001 0.000 1.030 225 F CB 2.017 41.026 39.000 0.014 0.000 1.280 225 F HN 0.351 nan 8.300 nan 0.000 0.474 226 L N 4.259 125.476 121.223 -0.010 0.000 2.317 226 L HA 0.383 4.723 4.340 -0.000 0.000 0.281 226 L C -0.235 176.481 176.870 -0.256 0.000 1.024 226 L CA -0.468 54.162 54.840 -0.351 0.000 0.810 226 L CB 1.238 43.063 42.059 -0.391 0.000 1.240 226 L HN 0.846 nan 8.230 nan 0.000 0.427 227 Y N -0.970 119.298 120.300 -0.055 0.000 2.729 227 Y HA 0.361 4.911 4.550 -0.000 0.000 0.266 227 Y C 0.155 176.047 175.900 -0.013 0.000 1.064 227 Y CA -0.600 57.477 58.100 -0.039 0.000 1.251 227 Y CB 0.580 39.023 38.460 -0.028 0.000 1.379 227 Y HN 0.374 nan 8.280 nan 0.000 0.569 228 T N 1.878 116.445 114.554 0.022 0.000 2.916 228 T HA 0.540 4.890 4.350 -0.000 0.000 0.298 228 T C -0.998 173.624 174.700 -0.131 0.000 1.031 228 T CA -0.631 61.511 62.100 0.070 0.000 0.993 228 T CB 2.639 71.627 68.868 0.199 0.000 1.045 228 T HN -0.045 nan 8.240 nan 0.000 0.454 229 V N 3.010 122.803 119.914 -0.201 0.000 2.328 229 V HA 0.526 4.646 4.120 -0.000 0.000 0.278 229 V C 0.975 176.876 176.094 -0.321 0.000 1.021 229 V CA -0.323 61.705 62.300 -0.453 0.000 0.838 229 V CB 0.716 31.927 31.823 -1.021 0.000 0.999 229 V HN 1.138 nan 8.190 nan 0.000 0.447 230 A N 3.526 126.246 122.820 -0.167 0.000 1.871 230 A HA 0.103 4.422 4.320 -0.000 0.000 0.211 230 A C 0.965 178.567 177.584 0.031 0.000 1.207 230 A CA 0.737 52.761 52.037 -0.021 0.000 0.620 230 A CB 0.026 19.028 19.000 0.003 0.000 0.860 230 A HN 0.674 nan 8.150 nan 0.000 0.450 231 D N -1.468 118.930 120.400 -0.003 0.000 2.453 231 D HA 0.463 5.102 4.640 -0.000 0.000 0.238 231 D C 0.052 176.387 176.300 0.058 0.000 1.088 231 D CA -0.697 53.353 54.000 0.083 0.000 0.854 231 D CB 0.425 41.270 40.800 0.075 0.000 1.076 231 D HN 0.176 nan 8.370 nan 0.000 0.533 232 F N 2.490 122.430 119.950 -0.017 0.000 2.216 232 F HA 0.022 4.549 4.527 -0.000 0.000 0.300 232 F C 2.245 178.057 175.800 0.020 0.000 1.085 232 F CA 1.147 59.144 58.000 -0.006 0.000 1.326 232 F CB -0.128 38.859 39.000 -0.023 0.000 1.027 232 F HN 0.631 nan 8.300 nan 0.000 0.497 233 G N 0.986 109.906 108.800 0.200 0.000 2.622 233 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.307 233 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.307 233 G C -1.453 173.530 174.900 0.138 0.000 1.226 233 G CA 0.235 45.414 45.100 0.132 0.000 0.997 233 G HN 0.246 nan 8.290 nan 0.000 0.551 234 P HA 0.234 nan 4.420 nan 0.000 0.257 234 P C 0.825 178.202 177.300 0.127 0.000 1.281 234 P CA 0.085 63.244 63.100 0.099 0.000 0.826 234 P CB 0.063 31.804 31.700 0.069 0.000 1.237 235 M N 1.458 121.169 119.600 0.185 0.000 2.248 235 M HA 0.023 4.503 4.480 -0.000 0.000 0.345 235 M C 1.638 178.106 176.300 0.280 0.000 1.243 235 M CA 0.451 55.887 55.300 0.227 0.000 1.090 235 M CB 0.728 33.460 32.600 0.220 0.000 1.683 235 M HN -0.167 nan 8.290 nan 0.000 0.450 236 K N 1.334 121.858 120.400 0.206 0.000 2.358 236 K HA 0.301 4.620 4.320 -0.000 0.000 0.200 236 K C 0.144 176.854 176.600 0.183 0.000 1.030 236 K CA 0.043 56.424 56.287 0.156 0.000 1.097 236 K CB -0.154 32.402 32.500 0.093 0.000 0.862 236 K HN 0.631 nan 8.250 nan 0.000 0.534 237 A N 2.131 125.126 122.820 0.293 0.000 2.511 237 A HA 0.116 4.436 4.320 -0.000 0.000 0.242 237 A C 0.519 178.312 177.584 0.349 0.000 1.069 237 A CA 0.005 52.223 52.037 0.302 0.000 0.763 237 A CB 0.258 19.478 19.000 0.366 0.000 1.001 237 A HN 0.338 nan 8.150 nan 0.000 0.498 238 K N 0.327 120.822 120.400 0.158 0.000 2.360 238 K HA 0.090 4.410 4.320 -0.000 0.000 0.196 238 K C 0.288 176.744 176.600 -0.241 0.000 1.049 238 K CA 0.972 57.321 56.287 0.103 0.000 1.049 238 K CB 0.474 32.984 32.500 0.016 0.000 0.881 238 K HN 0.891 nan 8.250 nan 0.000 0.542 239 T N -2.639 111.641 114.554 -0.457 0.000 2.916 239 T HA 0.131 4.481 4.350 -0.000 0.000 0.292 239 T C 0.680 174.837 174.700 -0.905 0.000 1.055 239 T CA -0.824 60.791 62.100 -0.808 0.000 1.009 239 T CB 2.155 70.835 68.868 -0.314 0.000 1.118 239 T HN -0.176 nan 8.240 nan 0.000 0.497 240 Q N 0.466 119.742 119.800 -0.872 0.000 2.170 240 Q HA -0.003 4.337 4.340 -0.000 0.000 0.203 240 Q C 1.454 177.417 176.000 -0.060 0.000 0.976 240 Q CA 1.653 57.288 55.803 -0.279 0.000 0.858 240 Q CB -0.665 28.035 28.738 -0.063 0.000 0.907 240 Q HN 0.789 nan 8.270 nan 0.000 0.433 241 F N 0.627 120.474 119.950 -0.172 0.000 2.186 241 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 241 F C 1.751 177.517 175.800 -0.057 0.000 1.090 241 F CA 1.615 59.559 58.000 -0.093 0.000 1.307 241 F CB 0.168 39.110 39.000 -0.097 0.000 1.019 241 F HN 0.182 nan 8.300 nan 0.000 0.489 242 E N -0.024 120.216 120.200 0.067 0.000 2.072 242 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 242 E C 2.373 178.986 176.600 0.022 0.000 0.982 242 E CA 0.841 57.271 56.400 0.049 0.000 0.803 242 E CB -0.415 29.326 29.700 0.069 0.000 0.755 242 E HN 0.434 nan 8.360 nan 0.000 0.453 243 A N 1.398 124.260 122.820 0.070 0.000 1.986 243 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 243 A C 2.182 179.771 177.584 0.009 0.000 1.171 243 A CA 1.153 53.258 52.037 0.115 0.000 0.640 243 A CB -0.665 18.504 19.000 0.280 0.000 0.811 243 A HN 0.141 nan 8.150 nan 0.000 0.451 244 L N -1.066 120.120 121.223 -0.062 0.000 2.093 244 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 244 L C 2.593 179.399 176.870 -0.106 0.000 1.085 244 L CA 1.615 56.389 54.840 -0.110 0.000 0.755 244 L CB -0.530 41.392 42.059 -0.229 0.000 0.904 244 L HN 0.470 nan 8.230 nan 0.000 0.435 245 E N -0.150 119.971 120.200 -0.131 0.000 2.072 245 E HA -0.258 4.091 4.350 -0.000 0.000 0.191 245 E C 2.067 178.658 176.600 -0.014 0.000 0.985 245 E CA 1.120 57.475 56.400 -0.076 0.000 0.801 245 E CB 0.013 29.679 29.700 -0.057 0.000 0.750 245 E HN 0.422 nan 8.360 nan 0.000 0.452 246 E N 0.819 121.023 120.200 0.007 0.000 2.077 246 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 246 E C 2.116 178.741 176.600 0.042 0.000 0.989 246 E CA 0.637 57.056 56.400 0.031 0.000 0.800 246 E CB 0.030 29.764 29.700 0.056 0.000 0.746 246 E HN 0.177 nan 8.360 nan 0.000 0.452 247 L N 0.139 121.386 121.223 0.040 0.000 2.079 247 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 247 L C 2.702 179.681 176.870 0.182 0.000 1.081 247 L CA 1.046 55.955 54.840 0.115 0.000 0.752 247 L CB -0.358 41.702 42.059 0.002 0.000 0.896 247 L HN 0.163 nan 8.230 nan 0.000 0.433 248 S N -0.667 115.081 115.700 0.081 0.000 2.345 248 S HA -0.150 4.320 4.470 -0.000 0.000 0.220 248 S C 2.151 176.760 174.600 0.015 0.000 1.031 248 S CA 1.172 59.406 58.200 0.056 0.000 0.996 248 S CB -0.151 63.064 63.200 0.025 0.000 0.882 248 S HN 0.467 nan 8.310 nan 0.000 0.445 249 A N 1.884 124.709 122.820 0.009 0.000 1.948 249 A HA -0.127 4.192 4.320 -0.000 0.000 0.220 249 A C 1.971 179.532 177.584 -0.038 0.000 1.177 249 A CA 1.787 53.818 52.037 -0.009 0.000 0.636 249 A CB -0.998 18.004 19.000 0.003 0.000 0.815 249 A HN 0.794 nan 8.150 nan 0.000 0.449 250 I N -4.954 115.591 120.570 -0.042 0.000 3.564 250 I HA 0.430 4.600 4.170 -0.000 0.000 0.294 250 I C 1.206 177.156 176.117 -0.278 0.000 1.289 250 I CA 0.819 62.049 61.300 -0.117 0.000 1.325 250 I CB -0.119 37.833 38.000 -0.080 0.000 1.039 250 I HN 0.366 nan 8.210 nan 0.000 0.474 251 G N 0.857 109.509 108.800 -0.248 0.000 2.205 251 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.180 251 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.180 251 G C -0.105 174.550 174.900 -0.408 0.000 1.004 251 G CA -0.585 44.304 45.100 -0.351 0.000 0.670 251 G HN 0.316 nan 8.290 nan 0.000 0.496 252 F N 1.054 120.930 119.950 -0.123 0.000 2.371 252 F HA 0.657 5.184 4.527 -0.000 0.000 0.329 252 F C 1.078 176.840 175.800 -0.064 0.000 1.107 252 F CA -0.769 57.164 58.000 -0.112 0.000 1.137 252 F CB 0.896 39.820 39.000 -0.126 0.000 1.214 252 F HN 0.038 nan 8.300 nan 0.000 0.536 253 R N 1.247 121.838 120.500 0.151 0.000 2.340 253 R HA 0.396 4.735 4.340 -0.000 0.000 0.300 253 R C -0.781 175.648 176.300 0.214 0.000 1.069 253 R CA -0.151 56.009 56.100 0.101 0.000 0.984 253 R CB 0.613 30.897 30.300 -0.027 0.000 1.003 253 R HN 0.846 nan 8.270 nan 0.000 0.459 254 T N 0.776 115.487 114.554 0.262 0.000 2.900 254 T HA 0.242 4.592 4.350 -0.000 0.000 0.295 254 T C -0.427 174.433 174.700 0.267 0.000 1.044 254 T CA -1.002 61.267 62.100 0.281 0.000 0.995 254 T CB 1.420 70.344 68.868 0.094 0.000 1.072 254 T HN 0.650 nan 8.240 nan 0.000 0.473 255 N N 3.184 121.823 118.700 -0.101 0.000 2.475 255 N HA 0.270 5.010 4.740 -0.000 0.000 0.267 255 N C -1.046 174.332 175.510 -0.221 0.000 1.169 255 N CA -1.736 50.968 53.050 -0.576 0.000 0.947 255 N CB 0.964 38.746 38.487 -1.175 0.000 1.061 255 N HN 0.483 nan 8.380 nan 0.000 0.466 256 P HA -0.033 nan 4.420 nan 0.000 0.236 256 P C -0.088 177.211 177.300 -0.001 0.000 1.177 256 P CA 0.739 63.830 63.100 -0.014 0.000 0.773 256 P CB 0.432 32.168 31.700 0.061 0.000 0.878 257 E N 0.794 120.959 120.200 -0.058 0.000 2.478 257 E HA -0.059 4.291 4.350 -0.000 0.000 0.198 257 E C 1.174 177.765 176.600 -0.016 0.000 1.046 257 E CA 0.159 56.523 56.400 -0.060 0.000 0.870 257 E CB -0.554 28.945 29.700 -0.335 0.000 0.818 257 E HN 0.541 nan 8.360 nan 0.000 0.527 258 R N 1.463 121.933 120.500 -0.050 0.000 2.678 258 R HA 0.049 4.389 4.340 -0.000 0.000 0.264 258 R C 0.159 176.521 176.300 0.104 0.000 0.995 258 R CA 0.506 56.581 56.100 -0.040 0.000 1.098 258 R CB 0.466 30.697 30.300 -0.114 0.000 0.949 258 R HN -0.056 nan 8.270 nan 0.000 0.422 259 Q N 1.890 121.690 119.800 -0.000 0.000 2.320 259 Q HA 0.259 4.599 4.340 -0.000 0.000 0.272 259 Q C -1.921 174.069 176.000 -0.017 0.000 1.023 259 Q CA -1.007 54.842 55.803 0.076 0.000 0.855 259 Q CB 1.777 30.562 28.738 0.078 0.000 1.367 259 Q HN 0.576 nan 8.270 nan 0.000 0.406 260 L N 3.936 125.125 121.223 -0.057 0.000 2.261 260 L HA 0.457 4.797 4.340 -0.000 0.000 0.289 260 L C -1.357 175.435 176.870 -0.131 0.000 1.059 260 L CA -0.064 54.660 54.840 -0.194 0.000 0.816 260 L CB 0.579 42.250 42.059 -0.646 0.000 1.191 260 L HN 0.715 nan 8.230 nan 0.000 0.431 261 C N 4.574 123.845 119.300 -0.048 0.000 2.319 261 C HA 0.368 4.827 4.460 -0.000 0.000 0.335 261 C C 1.342 176.345 174.990 0.022 0.000 1.274 261 C CA -0.732 58.294 59.018 0.013 0.000 1.806 261 C CB 1.221 29.003 27.740 0.070 0.000 2.329 261 C HN 0.773 nan 8.230 nan 0.000 0.524 262 Q N 1.176 120.976 119.800 -0.000 0.000 2.424 262 Q HA 0.062 4.402 4.340 -0.000 0.000 0.204 262 Q C 0.881 176.890 176.000 0.016 0.000 0.933 262 Q CA 0.456 56.247 55.803 -0.020 0.000 0.929 262 Q CB 0.205 28.921 28.738 -0.036 0.000 1.037 262 Q HN 0.897 nan 8.270 nan 0.000 0.511 263 S N -1.363 114.375 115.700 0.063 0.000 2.588 263 S HA 0.378 4.848 4.470 -0.000 0.000 0.275 263 S C 0.476 175.133 174.600 0.095 0.000 1.130 263 S CA -0.770 57.471 58.200 0.068 0.000 0.855 263 S CB 1.123 64.355 63.200 0.054 0.000 1.116 263 S HN -0.052 nan 8.310 nan 0.000 0.472 264 I N 1.335 121.917 120.570 0.020 0.000 2.493 264 I HA 0.005 4.175 4.170 -0.000 0.000 0.254 264 I C 1.419 177.535 176.117 -0.002 0.000 1.160 264 I CA 1.491 62.718 61.300 -0.121 0.000 1.445 264 I CB -0.584 37.115 38.000 -0.502 0.000 1.086 264 I HN 0.778 nan 8.210 nan 0.000 0.433 265 D N 0.581 121.048 120.400 0.112 0.000 2.117 265 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 265 D C 2.092 178.549 176.300 0.261 0.000 0.987 265 D CA 1.221 55.389 54.000 0.280 0.000 0.829 265 D CB -0.121 40.814 40.800 0.225 0.000 0.961 265 D HN 0.474 nan 8.370 nan 0.000 0.460 266 E N 0.129 120.433 120.200 0.174 0.000 2.110 266 E HA -0.121 4.228 4.350 -0.000 0.000 0.193 266 E C 2.266 178.980 176.600 0.190 0.000 0.988 266 E CA 0.578 57.075 56.400 0.161 0.000 0.804 266 E CB 0.141 29.909 29.700 0.115 0.000 0.745 266 E HN 0.094 nan 8.360 nan 0.000 0.458 267 V N 1.273 121.289 119.914 0.170 0.000 2.255 267 V HA -0.277 3.842 4.120 -0.000 0.000 0.247 267 V C 2.032 178.267 176.094 0.234 0.000 1.051 267 V CA 1.907 64.297 62.300 0.151 0.000 1.018 267 V CB -0.766 31.076 31.823 0.032 0.000 0.641 267 V HN 0.557 nan 8.190 nan 0.000 0.445 268 W N 0.822 122.196 121.300 0.124 0.000 2.338 268 W HA -0.250 4.410 4.660 -0.000 0.000 0.304 268 W C 2.445 179.021 176.519 0.095 0.000 1.212 268 W CA 2.019 59.439 57.345 0.125 0.000 1.264 268 W CB -0.157 29.435 29.460 0.220 0.000 1.142 268 W HN 0.322 nan 8.180 nan 0.000 0.512 269 A N -0.339 122.530 122.820 0.082 0.000 1.902 269 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 269 A C 1.762 179.308 177.584 -0.064 0.000 1.181 269 A CA 1.653 53.670 52.037 -0.033 0.000 0.623 269 A CB -1.653 17.399 19.000 0.086 0.000 0.818 269 A HN 0.523 nan 8.150 nan 0.000 0.443 270 Y N 0.551 120.825 120.300 -0.044 0.000 2.165 270 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 270 Y C 1.997 177.890 175.900 -0.010 0.000 1.155 270 Y CA 1.879 59.997 58.100 0.029 0.000 1.164 270 Y CB -0.217 38.279 38.460 0.060 0.000 0.978 270 Y HN 0.284 nan 8.280 nan 0.000 0.513 271 I N -0.090 120.433 120.570 -0.078 0.000 2.179 271 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 271 I C 2.364 178.262 176.117 -0.365 0.000 1.088 271 I CA 1.436 62.578 61.300 -0.265 0.000 1.357 271 I CB -0.433 37.212 38.000 -0.593 0.000 1.051 271 I HN 0.267 nan 8.210 nan 0.000 0.409 272 E N 0.656 120.489 120.200 -0.611 0.000 2.038 272 E HA -0.282 4.068 4.350 -0.000 0.000 0.195 272 E C 1.903 178.330 176.600 -0.289 0.000 1.000 272 E CA 1.332 57.428 56.400 -0.506 0.000 0.803 272 E CB -0.324 29.078 29.700 -0.496 0.000 0.750 272 E HN 0.526 nan 8.360 nan 0.000 0.448 273 E N 0.145 120.168 120.200 -0.296 0.000 2.019 273 E HA -0.232 4.118 4.350 -0.000 0.000 0.208 273 E C 1.930 178.271 176.600 -0.432 0.000 1.030 273 E CA 1.431 57.613 56.400 -0.363 0.000 0.856 273 E CB -0.304 29.138 29.700 -0.430 0.000 0.781 273 E HN 0.257 nan 8.360 nan 0.000 0.471 274 Y N -0.682 119.431 120.300 -0.312 0.000 2.651 274 Y HA -0.153 4.396 4.550 -0.000 0.000 0.293 274 Y C 2.153 178.016 175.900 -0.062 0.000 1.151 274 Y CA 1.528 59.501 58.100 -0.212 0.000 1.362 274 Y CB -0.358 37.919 38.460 -0.306 0.000 0.973 274 Y HN 0.400 nan 8.280 nan 0.000 0.561 275 H N -0.398 118.622 119.070 -0.084 0.000 2.502 275 H HA -0.056 4.500 4.556 -0.000 0.000 0.283 275 H C 1.784 176.936 175.328 -0.293 0.000 1.015 275 H CA 1.289 57.150 56.048 -0.311 0.000 1.298 275 H CB 0.480 29.915 29.762 -0.544 0.000 1.411 275 H HN 0.156 nan 8.280 nan 0.000 0.556 276 E N 0.723 120.847 120.200 -0.127 0.000 2.045 276 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 276 E C 1.941 178.438 176.600 -0.172 0.000 0.968 276 E CA 0.521 56.837 56.400 -0.139 0.000 0.813 276 E CB -0.106 29.508 29.700 -0.143 0.000 0.780 276 E HN 0.453 nan 8.360 nan 0.000 0.455 277 K N 1.216 121.481 120.400 -0.224 0.000 2.218 277 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 277 K C 2.113 178.625 176.600 -0.146 0.000 1.046 277 K CA 0.700 56.862 56.287 -0.210 0.000 0.933 277 K CB -0.126 32.173 32.500 -0.334 0.000 0.728 277 K HN 0.014 nan 8.250 nan 0.000 0.454 278 R N 1.271 121.690 120.500 -0.135 0.000 2.261 278 R HA -0.324 4.016 4.340 -0.000 0.000 0.252 278 R C 2.332 178.545 176.300 -0.144 0.000 1.116 278 R CA 2.821 58.845 56.100 -0.126 0.000 0.942 278 R CB -0.638 29.537 30.300 -0.207 0.000 0.932 278 R HN 0.388 nan 8.270 nan 0.000 0.441 279 S N -0.951 114.668 115.700 -0.136 0.000 2.400 279 S HA -0.167 4.303 4.470 -0.000 0.000 0.232 279 S C 2.001 176.539 174.600 -0.103 0.000 1.025 279 S CA 1.744 59.877 58.200 -0.111 0.000 0.993 279 S CB -0.847 62.298 63.200 -0.091 0.000 0.808 279 S HN 0.698 nan 8.310 nan 0.000 0.478 280 T N 0.225 114.716 114.554 -0.104 0.000 3.051 280 T HA 0.210 4.560 4.350 -0.000 0.000 0.269 280 T C 0.641 175.278 174.700 -0.106 0.000 1.127 280 T CA 0.066 62.114 62.100 -0.086 0.000 1.107 280 T CB -0.784 68.038 68.868 -0.076 0.000 0.898 280 T HN 0.389 nan 8.240 nan 0.000 0.517 281 L N 2.356 123.467 121.223 -0.186 0.000 2.395 281 L HA 0.327 4.666 4.340 -0.000 0.000 0.269 281 L C -1.114 175.572 176.870 -0.307 0.000 1.133 281 L CA -2.209 52.422 54.840 -0.348 0.000 0.812 281 L CB 1.020 42.668 42.059 -0.686 0.000 1.125 281 L HN -0.041 nan 8.230 nan 0.000 0.452 282 P HA -0.030 nan 4.420 nan 0.000 0.249 282 P C -0.864 176.496 177.300 0.101 0.000 1.229 282 P CA 0.669 63.776 63.100 0.011 0.000 0.788 282 P CB 0.044 31.839 31.700 0.158 0.000 1.072 283 Y N -2.339 118.014 120.300 0.088 0.000 2.499 283 Y HA 0.659 5.208 4.550 -0.001 0.000 0.347 283 Y C 0.034 175.920 175.900 -0.025 0.000 0.987 283 Y CA -2.004 56.124 58.100 0.047 0.000 1.044 283 Y CB 0.719 39.120 38.460 -0.098 0.000 1.245 283 Y HN -0.355 nan 8.280 nan 0.000 0.461 284 E N 4.054 124.308 120.200 0.089 0.000 2.338 284 E HA 0.300 4.650 4.350 -0.000 0.000 0.272 284 E C -0.387 176.257 176.600 0.073 0.000 1.029 284 E CA -0.173 56.236 56.400 0.015 0.000 0.872 284 E CB 1.653 31.335 29.700 -0.031 0.000 1.015 284 E HN 0.814 nan 8.360 nan 0.000 0.417 285 I N -0.475 120.123 120.570 0.047 0.000 2.545 285 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 285 I C 0.187 176.328 176.117 0.041 0.000 1.040 285 I CA -0.783 60.545 61.300 0.047 0.000 1.068 285 I CB 2.091 40.122 38.000 0.051 0.000 1.251 285 I HN 0.220 nan 8.210 nan 0.000 0.424 286 D N 3.746 124.136 120.400 -0.017 0.000 2.525 286 D HA 0.458 5.098 4.640 -0.000 0.000 0.229 286 D C 0.437 176.648 176.300 -0.149 0.000 1.202 286 D CA 0.016 54.018 54.000 0.003 0.000 0.828 286 D CB 0.841 41.648 40.800 0.012 0.000 1.008 286 D HN 1.053 nan 8.370 nan 0.000 0.493 287 G N 0.045 108.574 108.800 -0.451 0.000 2.334 287 G HA2 0.181 4.140 3.960 -0.000 0.000 0.249 287 G HA3 0.181 4.140 3.960 -0.000 0.000 0.249 287 G C -1.867 172.584 174.900 -0.749 0.000 1.327 287 G CA -0.726 43.767 45.100 -1.013 0.000 0.979 287 G HN 0.082 nan 8.290 nan 0.000 0.471 288 I N 0.418 120.682 120.570 -0.510 0.000 2.647 288 I HA 0.592 4.762 4.170 -0.000 0.000 0.295 288 I C -0.231 175.763 176.117 -0.204 0.000 1.078 288 I CA -1.046 60.094 61.300 -0.267 0.000 1.048 288 I CB 1.514 39.431 38.000 -0.139 0.000 1.239 288 I HN 0.381 nan 8.210 nan 0.000 0.421 289 V N 6.131 125.930 119.914 -0.192 0.000 2.357 289 V HA 0.392 4.512 4.120 -0.000 0.000 0.284 289 V C -0.175 175.824 176.094 -0.159 0.000 1.018 289 V CA -0.511 61.667 62.300 -0.205 0.000 0.841 289 V CB 1.572 33.249 31.823 -0.243 0.000 0.991 289 V HN 0.380 nan 8.190 nan 0.000 0.437 290 I N 5.922 126.385 120.570 -0.178 0.000 2.304 290 I HA 0.412 4.582 4.170 -0.000 0.000 0.291 290 I C 0.316 176.445 176.117 0.020 0.000 1.018 290 I CA -0.076 61.152 61.300 -0.120 0.000 1.260 290 I CB 0.917 38.782 38.000 -0.225 0.000 1.390 290 I HN 0.491 nan 8.210 nan 0.000 0.475 291 K N 4.581 125.103 120.400 0.202 0.000 2.259 291 K HA 0.615 4.935 4.320 -0.000 0.000 0.252 291 K C -0.945 175.957 176.600 0.503 0.000 0.936 291 K CA -1.009 55.519 56.287 0.401 0.000 0.810 291 K CB 2.420 35.137 32.500 0.362 0.000 1.143 291 K HN 0.159 nan 8.250 nan 0.000 0.427 292 V N 3.444 123.688 119.914 0.550 0.000 2.446 292 V HA -0.077 4.043 4.120 -0.000 0.000 0.276 292 V C 1.359 177.486 176.094 0.054 0.000 1.030 292 V CA 0.148 62.590 62.300 0.236 0.000 1.033 292 V CB 0.441 32.404 31.823 0.235 0.000 0.993 292 V HN 0.759 nan 8.190 nan 0.000 0.477 293 N N 4.340 122.997 118.700 -0.071 0.000 2.120 293 N HA -0.143 4.596 4.740 -0.000 0.000 0.188 293 N C 0.994 176.329 175.510 -0.292 0.000 1.024 293 N CA 1.201 54.165 53.050 -0.144 0.000 0.852 293 N CB 0.146 38.553 38.487 -0.133 0.000 1.003 293 N HN 0.796 nan 8.380 nan 0.000 0.424 294 E N -0.527 119.530 120.200 -0.239 0.000 2.257 294 E HA -0.013 4.337 4.350 -0.000 0.000 0.278 294 E C 0.251 176.750 176.600 -0.167 0.000 1.049 294 E CA -0.406 55.851 56.400 -0.239 0.000 0.876 294 E CB 0.276 29.881 29.700 -0.158 0.000 1.035 294 E HN 0.230 nan 8.360 nan 0.000 0.419 295 F N 2.562 122.422 119.950 -0.150 0.000 2.171 295 F HA -0.160 4.366 4.527 -0.000 0.000 0.300 295 F C 2.249 177.934 175.800 -0.191 0.000 1.090 295 F CA 1.144 59.020 58.000 -0.208 0.000 1.293 295 F CB -0.954 37.949 39.000 -0.162 0.000 1.013 295 F HN 0.613 nan 8.300 nan 0.000 0.486 296 A N 0.114 122.962 122.820 0.047 0.000 1.978 296 A HA -0.145 4.174 4.320 -0.000 0.000 0.220 296 A C 2.304 179.871 177.584 -0.028 0.000 1.170 296 A CA 1.469 53.501 52.037 -0.008 0.000 0.636 296 A CB -1.049 17.938 19.000 -0.022 0.000 0.810 296 A HN 0.407 nan 8.150 nan 0.000 0.448 297 L N -1.236 119.960 121.223 -0.045 0.000 2.179 297 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 297 L C 2.803 179.642 176.870 -0.051 0.000 1.096 297 L CA 1.083 55.893 54.840 -0.049 0.000 0.779 297 L CB -0.603 41.414 42.059 -0.070 0.000 0.922 297 L HN 0.461 nan 8.230 nan 0.000 0.443 298 Q N 0.089 119.804 119.800 -0.142 0.000 2.084 298 Q HA -0.211 4.128 4.340 -0.000 0.000 0.202 298 Q C 1.743 177.634 176.000 -0.181 0.000 0.978 298 Q CA 1.514 57.082 55.803 -0.392 0.000 0.844 298 Q CB -0.112 28.024 28.738 -1.004 0.000 0.898 298 Q HN 0.477 nan 8.270 nan 0.000 0.426 299 D N 0.623 120.963 120.400 -0.100 0.000 2.149 299 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 299 D C 1.610 177.940 176.300 0.049 0.000 0.990 299 D CA 1.024 55.028 54.000 0.007 0.000 0.839 299 D CB -0.091 40.705 40.800 -0.007 0.000 0.948 299 D HN 0.322 nan 8.370 nan 0.000 0.460 300 E N 0.026 120.241 120.200 0.025 0.000 2.072 300 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 300 E C 2.277 178.913 176.600 0.059 0.000 0.985 300 E CA 0.444 56.864 56.400 0.034 0.000 0.801 300 E CB 0.024 29.730 29.700 0.010 0.000 0.750 300 E HN 0.206 nan 8.360 nan 0.000 0.452 301 L N -0.138 121.136 121.223 0.085 0.000 2.109 301 L HA 0.034 4.374 4.340 -0.000 0.000 0.207 301 L C 1.491 178.430 176.870 0.116 0.000 1.086 301 L CA 0.563 55.468 54.840 0.109 0.000 0.760 301 L CB -0.714 41.448 42.059 0.172 0.000 0.910 301 L HN 0.344 nan 8.230 nan 0.000 0.437 302 G N -0.585 108.316 108.800 0.168 0.000 2.645 302 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.246 302 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.246 302 G C -0.518 174.355 174.900 -0.046 0.000 1.322 302 G CA -0.186 45.028 45.100 0.191 0.000 0.898 302 G HN 0.030 nan 8.290 nan 0.000 0.573 303 F N -0.178 119.779 119.950 0.011 0.000 2.631 303 F HA 0.786 5.313 4.527 -0.000 0.000 0.328 303 F C 1.058 176.812 175.800 -0.076 0.000 1.067 303 F CA 0.032 57.941 58.000 -0.153 0.000 0.969 303 F CB 1.918 40.669 39.000 -0.415 0.000 1.332 303 F HN 0.923 nan 8.300 nan 0.000 0.490 304 T N -2.534 112.095 114.554 0.125 0.000 2.870 304 T HA 0.349 4.698 4.350 -0.000 0.000 0.277 304 T C 0.765 175.569 174.700 0.174 0.000 1.000 304 T CA -0.320 61.851 62.100 0.119 0.000 0.982 304 T CB 1.163 70.080 68.868 0.082 0.000 1.249 304 T HN 0.515 nan 8.240 nan 0.000 0.589 305 V N 0.487 120.500 119.914 0.164 0.000 2.568 305 V HA -0.066 4.054 4.120 -0.000 0.000 0.253 305 V C 2.201 178.458 176.094 0.273 0.000 1.072 305 V CA 2.500 64.918 62.300 0.197 0.000 1.084 305 V CB -0.796 31.109 31.823 0.137 0.000 0.676 305 V HN 0.968 nan 8.190 nan 0.000 0.469 306 K N -1.191 119.354 120.400 0.241 0.000 2.399 306 K HA 0.485 4.804 4.320 -0.000 0.000 0.196 306 K C 0.236 177.008 176.600 0.286 0.000 1.103 306 K CA 0.668 57.118 56.287 0.272 0.000 0.986 306 K CB 0.889 33.504 32.500 0.192 0.000 0.952 306 K HN 0.504 nan 8.250 nan 0.000 0.541 307 A N 1.655 124.555 122.820 0.134 0.000 2.612 307 A HA 0.475 4.795 4.320 -0.000 0.000 0.293 307 A C -2.946 174.516 177.584 -0.203 0.000 1.075 307 A CA -1.351 50.677 52.037 -0.014 0.000 0.680 307 A CB 1.395 20.377 19.000 -0.030 0.000 1.279 307 A HN -0.039 nan 8.150 nan 0.000 0.411 308 P HA 0.178 nan 4.420 nan 0.000 0.269 308 P C -0.140 176.685 177.300 -0.792 0.000 1.215 308 P CA 0.049 62.427 63.100 -1.203 0.000 0.780 308 P CB 0.762 31.235 31.700 -2.045 0.000 0.898 309 R N 1.322 121.432 120.500 -0.649 0.000 2.290 309 R HA 0.101 4.441 4.340 -0.000 0.000 0.197 309 R C 1.214 177.489 176.300 -0.042 0.000 0.913 309 R CA 0.537 56.512 56.100 -0.208 0.000 1.040 309 R CB 0.049 30.312 30.300 -0.061 0.000 0.992 309 R HN 0.694 nan 8.270 nan 0.000 0.500 310 W N -0.015 121.273 121.300 -0.020 0.000 3.305 310 W HA 0.602 5.261 4.660 -0.001 0.000 0.392 310 W C -0.486 176.204 176.519 0.286 0.000 1.121 310 W CA -0.568 56.852 57.345 0.124 0.000 1.909 310 W CB -0.053 29.406 29.460 -0.003 0.000 1.065 310 W HN -0.171 nan 8.180 nan 0.000 0.714 311 A N 1.442 124.222 122.820 -0.066 0.000 2.612 311 A HA 0.799 5.119 4.320 -0.000 0.000 0.293 311 A C -1.847 175.353 177.584 -0.640 0.000 1.075 311 A CA -0.767 51.102 52.037 -0.280 0.000 0.680 311 A CB 2.118 20.826 19.000 -0.486 0.000 1.279 311 A HN 0.348 nan 8.150 nan 0.000 0.411 312 I N -0.022 120.075 120.570 -0.789 0.000 2.787 312 I HA 0.664 4.833 4.170 -0.000 0.000 0.294 312 I C -0.726 175.113 176.117 -0.463 0.000 1.365 312 I CA -0.648 60.219 61.300 -0.722 0.000 1.029 312 I CB 1.963 39.304 38.000 -1.098 0.000 1.313 312 I HN 1.077 nan 8.210 nan 0.000 0.431 313 A N 6.113 128.726 122.820 -0.346 0.000 2.258 313 A HA 0.439 4.759 4.320 -0.000 0.000 0.316 313 A C -1.473 175.934 177.584 -0.294 0.000 1.279 313 A CA -0.295 51.572 52.037 -0.283 0.000 0.876 313 A CB 0.299 19.145 19.000 -0.257 0.000 1.170 313 A HN 0.657 nan 8.150 nan 0.000 0.520 314 Y N 3.480 123.589 120.300 -0.318 0.000 2.393 314 Y HA 0.323 4.873 4.550 -0.000 0.000 0.338 314 Y C 0.189 175.865 175.900 -0.373 0.000 1.029 314 Y CA 0.071 58.004 58.100 -0.278 0.000 1.239 314 Y CB 0.638 39.021 38.460 -0.129 0.000 1.170 314 Y HN 0.478 nan 8.280 nan 0.000 0.515 315 K N 7.129 127.163 120.400 -0.611 0.000 2.174 315 K HA 0.303 4.622 4.320 -0.000 0.000 0.275 315 K C -1.140 175.567 176.600 0.178 0.000 1.015 315 K CA -0.220 55.870 56.287 -0.328 0.000 0.933 315 K CB 0.709 32.901 32.500 -0.513 0.000 1.025 315 K HN 0.681 nan 8.250 nan 0.000 0.463 316 F N 3.915 123.917 119.950 0.088 0.000 2.458 316 F HA 0.285 4.812 4.527 -0.001 0.000 0.336 316 F C -1.484 174.382 175.800 0.110 0.000 1.114 316 F CA -2.263 55.832 58.000 0.158 0.000 0.987 316 F CB 2.234 41.276 39.000 0.070 0.000 1.130 316 F HN 0.262 nan 8.300 nan 0.000 0.458 317 P HA 0.116 nan 4.420 nan 0.000 0.272 317 P C -2.709 174.665 177.300 0.123 0.000 1.230 317 P CA -1.449 61.754 63.100 0.171 0.000 0.788 317 P CB 0.035 31.792 31.700 0.096 0.000 0.949 318 P HA -0.014 nan 4.420 nan 0.000 0.268 318 P C 1.019 178.323 177.300 0.005 0.000 1.204 318 P CA 0.202 63.331 63.100 0.049 0.000 0.768 318 P CB 0.594 32.322 31.700 0.046 0.000 0.842 319 E N 1.799 121.981 120.200 -0.031 0.000 2.187 319 E HA -0.323 4.026 4.350 -0.000 0.000 0.199 319 E C 1.529 178.108 176.600 -0.035 0.000 1.004 319 E CA 1.338 57.699 56.400 -0.065 0.000 0.813 319 E CB -0.548 29.100 29.700 -0.087 0.000 0.736 319 E HN 0.436 nan 8.360 nan 0.000 0.468 320 E N 1.463 121.653 120.200 -0.016 0.000 2.108 320 E HA -0.237 4.113 4.350 -0.000 0.000 0.203 320 E C 1.874 178.476 176.600 0.005 0.000 1.022 320 E CA 2.024 58.426 56.400 0.003 0.000 0.823 320 E CB -0.360 29.352 29.700 0.020 0.000 0.744 320 E HN 0.426 nan 8.360 nan 0.000 0.456 321 A N -0.409 122.412 122.820 0.003 0.000 2.238 321 A HA 0.017 4.337 4.320 -0.000 0.000 0.208 321 A C 1.387 178.960 177.584 -0.019 0.000 1.177 321 A CA 0.779 52.810 52.037 -0.008 0.000 0.804 321 A CB -0.095 18.894 19.000 -0.019 0.000 0.823 321 A HN 0.282 nan 8.150 nan 0.000 0.482 322 E N -1.329 118.858 120.200 -0.021 0.000 2.526 322 E HA 0.083 4.432 4.350 -0.000 0.000 0.208 322 E C -0.246 176.340 176.600 -0.024 0.000 0.997 322 E CA 0.077 56.463 56.400 -0.023 0.000 0.961 322 E CB 0.749 30.429 29.700 -0.033 0.000 1.030 322 E HN 0.268 nan 8.360 nan 0.000 0.483 323 T N 0.697 115.239 114.554 -0.020 0.000 2.881 323 T HA 0.509 4.858 4.350 -0.000 0.000 0.291 323 T C -0.939 173.758 174.700 -0.005 0.000 0.990 323 T CA -0.538 61.552 62.100 -0.016 0.000 0.976 323 T CB 1.006 69.862 68.868 -0.020 0.000 0.970 323 T HN -0.158 nan 8.240 nan 0.000 0.438 324 V N 0.000 119.912 119.914 -0.003 0.000 2.409 324 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 324 V CA 0.000 62.302 62.300 0.004 0.000 1.235 324 V CB 0.000 31.825 31.823 0.003 0.000 1.184 324 V HN 0.000 nan 8.190 nan 0.000 0.556