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 1x7d_1_B DATA FIRST_RESID 2 DATA SEQUENCE TYFIDVPTXS DLVHDIGVAP FIGELAAALR DDFKRWQAFD KSARVASHSE DATA SEQUENCE VGVIELXPVA DKSRYAFKYV NGHPANTARN LHTVXAFGVL ADVDSGYPVL DATA SEQUENCE LSELTIATAL RTAATSLXAA QALARPNARK XALIGNGAQS EFQALAFHKH DATA SEQUENCE LGIEEIVAYD TDPLATAKLI ANLKEYSGLT IRRASSVAEA VKGVDIITTV DATA SEQUENCE TADKAYATII TPDXLEPGXH LNAVGGDCPG KTELHADVLR NARVFVEYEP DATA SEQUENCE QTRIEGEIQQ LPADFPVVDL WRVLRGETEG RQSDSQVTVF DSVGFALEDY DATA SEQUENCE TVLRYVLQQA EKRGXGTKID LVPWVEDDPK DLFSHTRGR 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.524 174.700 -0.293 0.000 1.109 2 T CA 0.000 61.998 62.100 -0.169 0.000 1.349 2 T CB 0.000 68.741 68.868 -0.212 0.000 0.612 3 Y N 1.858 122.168 120.300 0.016 0.000 2.387 3 Y HA 0.766 5.309 4.550 -0.010 0.000 0.330 3 Y C -0.335 175.644 175.900 0.132 0.000 1.133 3 Y CA -0.979 57.149 58.100 0.047 0.000 1.152 3 Y CB 1.190 39.659 38.460 0.014 0.000 1.215 3 Y HN 0.646 nan 8.280 nan 0.000 0.466 4 F N 4.284 124.292 119.950 0.096 0.000 2.493 4 F HA 0.623 5.144 4.527 -0.011 0.000 0.329 4 F C -1.335 174.490 175.800 0.041 0.000 1.126 4 F CA -1.973 56.045 58.000 0.029 0.000 0.937 4 F CB 0.746 39.730 39.000 -0.027 0.000 1.146 4 F HN 0.311 nan 8.300 nan 0.000 0.442 5 I N 6.807 127.179 120.570 -0.331 0.000 2.405 5 I HA 0.184 4.347 4.170 -0.011 0.000 0.280 5 I C -0.722 174.949 176.117 -0.743 0.000 1.027 5 I CA -0.750 60.288 61.300 -0.436 0.000 1.161 5 I CB 0.844 38.758 38.000 -0.143 0.000 1.300 5 I HN 0.559 nan 8.210 nan 0.000 0.463 6 D N 5.459 125.268 120.400 -0.985 0.000 2.447 6 D HA 0.131 4.765 4.640 -0.011 0.000 0.265 6 D C 1.145 177.283 176.300 -0.270 0.000 1.250 6 D CA -0.599 52.982 54.000 -0.699 0.000 1.046 6 D CB 0.739 41.186 40.800 -0.587 0.000 1.095 6 D HN 0.139 nan 8.370 nan 0.000 0.555 7 V N 0.300 120.130 119.914 -0.139 0.000 2.255 7 V HA -0.139 3.975 4.120 -0.011 0.000 0.247 7 V C -0.565 175.486 176.094 -0.072 0.000 1.051 7 V CA 2.318 64.571 62.300 -0.078 0.000 1.018 7 V CB -1.709 30.084 31.823 -0.050 0.000 0.641 7 V HN 0.676 nan 8.190 nan 0.000 0.445 8 P HA -0.070 nan 4.420 nan 0.000 0.218 8 P C 0.903 178.167 177.300 -0.059 0.000 1.149 8 P CA 1.167 64.234 63.100 -0.056 0.000 0.817 8 P CB -0.261 31.408 31.700 -0.052 0.000 0.785 12 D N 2.043 122.472 120.400 0.050 0.000 2.144 12 D HA 0.018 4.652 4.640 -0.011 0.000 0.200 12 D C 1.896 178.270 176.300 0.124 0.000 0.978 12 D CA 0.862 54.913 54.000 0.085 0.000 0.833 12 D CB -0.240 40.583 40.800 0.039 0.000 0.961 12 D HN 0.238 nan 8.370 nan 0.000 0.470 13 L N 0.648 121.928 121.223 0.095 0.000 2.017 13 L HA -0.133 4.201 4.340 -0.011 0.000 0.208 13 L C 2.214 179.204 176.870 0.200 0.000 1.073 13 L CA 1.370 56.282 54.840 0.120 0.000 0.745 13 L CB -0.526 41.601 42.059 0.112 0.000 0.894 13 L HN -0.131 nan 8.230 nan 0.000 0.432 14 V N -0.615 119.415 119.914 0.194 0.000 2.343 14 V HA -0.317 3.797 4.120 -0.011 0.000 0.247 14 V C 2.554 178.767 176.094 0.198 0.000 1.051 14 V CA 1.952 64.368 62.300 0.192 0.000 1.036 14 V CB -1.017 30.810 31.823 0.007 0.000 0.654 14 V HN 0.693 nan 8.190 nan 0.000 0.451 15 H N 0.317 119.442 119.070 0.091 0.000 2.387 15 H HA -0.185 4.364 4.556 -0.010 0.000 0.299 15 H C 2.047 177.426 175.328 0.085 0.000 1.090 15 H CA 2.221 58.315 56.048 0.077 0.000 1.332 15 H CB -0.196 29.595 29.762 0.048 0.000 1.386 15 H HN 0.541 nan 8.280 nan 0.000 0.516 16 D N -0.466 119.954 120.400 0.033 0.000 2.084 16 D HA -0.111 4.522 4.640 -0.011 0.000 0.196 16 D C 2.202 178.499 176.300 -0.006 0.000 0.985 16 D CA 1.671 55.657 54.000 -0.024 0.000 0.826 16 D CB -0.150 40.676 40.800 0.044 0.000 0.978 16 D HN 0.501 nan 8.370 nan 0.000 0.456 17 I N -0.243 120.381 120.570 0.090 0.000 2.315 17 I HA 0.084 4.248 4.170 -0.011 0.000 0.248 17 I C 1.106 177.304 176.117 0.135 0.000 1.117 17 I CA 0.726 62.105 61.300 0.131 0.000 1.404 17 I CB -0.498 37.654 38.000 0.253 0.000 1.071 17 I HN 0.259 nan 8.210 nan 0.000 0.419 18 G N -0.110 108.772 108.800 0.137 0.000 2.907 18 G HA2 -0.137 3.817 3.960 -0.011 0.000 0.686 18 G HA3 -0.137 3.817 3.960 -0.011 0.000 0.686 18 G C 0.125 175.156 174.900 0.219 0.000 1.115 18 G CA -0.448 44.725 45.100 0.122 0.000 0.760 18 G HN -0.117 nan 8.290 nan 0.000 0.620 19 V N 2.128 122.152 119.914 0.184 0.000 2.332 19 V HA -0.131 3.983 4.120 -0.011 0.000 0.248 19 V C 3.318 179.547 176.094 0.225 0.000 1.055 19 V CA 3.452 65.864 62.300 0.187 0.000 1.038 19 V CB -1.243 30.645 31.823 0.107 0.000 0.651 19 V HN 1.696 nan 8.190 nan 0.000 0.450 20 A N 0.504 123.437 122.820 0.188 0.000 1.858 20 A HA -0.124 4.189 4.320 -0.011 0.000 0.216 20 A C 0.605 178.385 177.584 0.327 0.000 1.190 20 A CA 2.141 54.299 52.037 0.203 0.000 0.617 20 A CB -1.926 17.125 19.000 0.084 0.000 0.827 20 A HN 0.537 nan 8.150 nan 0.000 0.443 21 P HA -0.102 nan 4.420 nan 0.000 0.217 21 P C 1.443 178.858 177.300 0.191 0.000 1.150 21 P CA 0.816 64.039 63.100 0.204 0.000 0.832 21 P CB -0.131 31.661 31.700 0.155 0.000 0.787 22 F N -0.024 119.994 119.950 0.113 0.000 2.095 22 F HA -0.207 4.313 4.527 -0.011 0.000 0.298 22 F C 2.045 177.806 175.800 -0.065 0.000 1.104 22 F CA 1.452 59.511 58.000 0.098 0.000 1.232 22 F CB -0.411 38.688 39.000 0.164 0.000 0.987 22 F HN -0.237 nan 8.300 nan 0.000 0.475 23 I N -0.241 120.520 120.570 0.318 0.000 2.252 23 I HA -0.237 3.927 4.170 -0.011 0.000 0.245 23 I C 2.727 178.744 176.117 -0.166 0.000 1.102 23 I CA 1.351 62.722 61.300 0.119 0.000 1.385 23 I CB -1.255 36.838 38.000 0.154 0.000 1.064 23 I HN 0.285 nan 8.210 nan 0.000 0.414 24 G N 0.359 108.974 108.800 -0.308 0.000 2.421 24 G HA2 -0.220 3.734 3.960 -0.011 0.000 0.216 24 G HA3 -0.220 3.734 3.960 -0.011 0.000 0.216 24 G C 1.530 176.213 174.900 -0.361 0.000 1.171 24 G CA 0.564 45.248 45.100 -0.694 0.000 0.775 24 G HN 0.394 nan 8.290 nan 0.000 0.543 25 E N -0.419 119.630 120.200 -0.252 0.000 2.106 25 E HA -0.063 4.281 4.350 -0.011 0.000 0.192 25 E C 2.361 178.718 176.600 -0.405 0.000 0.984 25 E CA 0.532 56.780 56.400 -0.254 0.000 0.806 25 E CB -0.134 29.467 29.700 -0.164 0.000 0.750 25 E HN 0.319 nan 8.360 nan 0.000 0.458 26 L N 0.819 121.710 121.223 -0.552 0.000 2.093 26 L HA -0.068 4.266 4.340 -0.011 0.000 0.208 26 L C 2.149 178.860 176.870 -0.265 0.000 1.085 26 L CA 1.767 56.294 54.840 -0.522 0.000 0.755 26 L CB -0.552 41.265 42.059 -0.403 0.000 0.904 26 L HN 0.026 nan 8.230 nan 0.000 0.435 27 A N -0.571 122.103 122.820 -0.244 0.000 1.933 27 A HA -0.094 4.220 4.320 -0.011 0.000 0.218 27 A C 2.440 179.918 177.584 -0.177 0.000 1.175 27 A CA 1.692 53.600 52.037 -0.214 0.000 0.628 27 A CB -1.048 17.792 19.000 -0.266 0.000 0.814 27 A HN 0.541 nan 8.150 nan 0.000 0.444 28 A N -0.213 122.502 122.820 -0.174 0.000 1.898 28 A HA 0.206 4.520 4.320 -0.011 0.000 0.216 28 A C 2.480 180.031 177.584 -0.054 0.000 1.181 28 A CA 1.931 53.902 52.037 -0.110 0.000 0.620 28 A CB -0.915 18.024 19.000 -0.101 0.000 0.819 28 A HN 1.006 nan 8.150 nan 0.000 0.442 29 A N -0.350 122.429 122.820 -0.069 0.000 1.930 29 A HA 0.027 4.341 4.320 -0.011 0.000 0.217 29 A C 2.154 179.781 177.584 0.073 0.000 1.175 29 A CA 1.356 53.395 52.037 0.005 0.000 0.627 29 A CB -0.546 18.436 19.000 -0.030 0.000 0.815 29 A HN 0.454 nan 8.150 nan 0.000 0.443 30 L N -1.067 120.175 121.223 0.031 0.000 2.046 30 L HA -0.172 4.162 4.340 -0.011 0.000 0.208 30 L C 2.786 179.748 176.870 0.153 0.000 1.077 30 L CA 1.710 56.619 54.840 0.115 0.000 0.747 30 L CB -0.428 41.623 42.059 -0.015 0.000 0.896 30 L HN 0.452 nan 8.230 nan 0.000 0.432 31 R N 0.151 120.661 120.500 0.018 0.000 2.091 31 R HA -0.195 4.138 4.340 -0.011 0.000 0.238 31 R C 1.875 178.283 176.300 0.181 0.000 1.136 31 R CA 1.966 58.090 56.100 0.040 0.000 0.959 31 R CB -0.167 30.112 30.300 -0.035 0.000 0.856 31 R HN 0.342 nan 8.270 nan 0.000 0.437 32 D N 0.429 120.925 120.400 0.160 0.000 2.117 32 D HA -0.139 4.494 4.640 -0.011 0.000 0.197 32 D C 1.431 177.902 176.300 0.285 0.000 0.987 32 D CA 1.154 55.268 54.000 0.190 0.000 0.829 32 D CB -0.297 40.588 40.800 0.142 0.000 0.961 32 D HN 0.259 nan 8.370 nan 0.000 0.460 33 D N -0.281 120.323 120.400 0.340 0.000 2.144 33 D HA -0.102 4.531 4.640 -0.011 0.000 0.200 33 D C 1.927 178.514 176.300 0.479 0.000 0.978 33 D CA 0.410 54.659 54.000 0.415 0.000 0.833 33 D CB -0.355 40.654 40.800 0.349 0.000 0.961 33 D HN 0.159 nan 8.370 nan 0.000 0.470 34 F N 1.438 121.574 119.950 0.310 0.000 2.171 34 F HA -0.065 4.456 4.527 -0.010 0.000 0.300 34 F C 2.256 178.332 175.800 0.460 0.000 1.090 34 F CA 0.991 59.260 58.000 0.449 0.000 1.293 34 F CB -0.130 39.067 39.000 0.328 0.000 1.013 34 F HN -0.116 nan 8.300 nan 0.000 0.486 35 K N -0.411 120.296 120.400 0.510 0.000 2.211 35 K HA -0.141 4.173 4.320 -0.011 0.000 0.203 35 K C 1.765 178.588 176.600 0.372 0.000 1.050 35 K CA 0.881 57.420 56.287 0.420 0.000 0.945 35 K CB -0.143 32.525 32.500 0.280 0.000 0.732 35 K HN 0.094 nan 8.250 nan 0.000 0.451 36 R N 0.344 121.049 120.500 0.340 0.000 2.391 36 R HA -0.027 4.306 4.340 -0.011 0.000 0.249 36 R C 1.373 177.806 176.300 0.222 0.000 0.957 36 R CA -0.261 55.973 56.100 0.223 0.000 1.093 36 R CB -0.166 30.242 30.300 0.180 0.000 1.156 36 R HN 0.344 nan 8.270 nan 0.000 0.526 37 W N 1.158 122.436 121.300 -0.036 0.000 2.277 37 W HA -0.339 4.316 4.660 -0.008 0.000 0.327 37 W C 0.641 176.974 176.519 -0.311 0.000 1.284 37 W CA 1.894 59.057 57.345 -0.302 0.000 1.277 37 W CB -0.052 28.786 29.460 -1.036 0.000 1.141 37 W HN 0.339 nan 8.180 nan 0.000 0.482 38 Q N -0.588 119.082 119.800 -0.216 0.000 2.515 38 Q HA -0.026 4.307 4.340 -0.011 0.000 0.212 38 Q C 1.919 177.803 176.000 -0.194 0.000 0.970 38 Q CA 0.740 56.423 55.803 -0.200 0.000 0.941 38 Q CB -0.187 28.485 28.738 -0.109 0.000 0.998 38 Q HN 0.254 nan 8.270 nan 0.000 0.518 39 A N -0.101 122.549 122.820 -0.283 0.000 2.238 39 A HA 0.153 4.467 4.320 -0.011 0.000 0.210 39 A C 0.101 177.322 177.584 -0.605 0.000 1.179 39 A CA -0.063 51.718 52.037 -0.427 0.000 0.827 39 A CB 0.267 18.954 19.000 -0.522 0.000 0.856 39 A HN 0.125 nan 8.150 nan 0.000 0.488 40 F N 0.182 119.929 119.950 -0.338 0.000 2.399 40 F HA 0.387 4.907 4.527 -0.012 0.000 0.334 40 F C 0.236 175.826 175.800 -0.351 0.000 1.097 40 F CA -1.354 56.405 58.000 -0.402 0.000 1.076 40 F CB 0.959 39.605 39.000 -0.590 0.000 1.162 40 F HN 0.006 nan 8.300 nan 0.000 0.495 41 D N 3.617 123.966 120.400 -0.085 0.000 2.422 41 D HA 0.154 4.788 4.640 -0.011 0.000 0.227 41 D C -0.695 175.509 176.300 -0.160 0.000 1.190 41 D CA -0.176 53.767 54.000 -0.096 0.000 0.905 41 D CB 0.108 40.881 40.800 -0.045 0.000 1.034 41 D HN 0.422 nan 8.370 nan 0.000 0.507 42 K N 1.581 121.854 120.400 -0.211 0.000 2.118 42 K HA 0.665 4.978 4.320 -0.011 0.000 0.254 42 K C -0.396 176.076 176.600 -0.214 0.000 0.961 42 K CA -0.907 55.182 56.287 -0.330 0.000 0.876 42 K CB 1.618 33.779 32.500 -0.565 0.000 1.077 42 K HN 0.474 nan 8.250 nan 0.000 0.440 43 S N -0.653 114.907 115.700 -0.233 0.000 2.547 43 S HA 0.592 5.056 4.470 -0.011 0.000 0.270 43 S C -1.167 173.501 174.600 0.112 0.000 1.150 43 S CA -1.235 56.965 58.200 -0.000 0.000 0.850 43 S CB 1.355 64.557 63.200 0.003 0.000 1.118 43 S HN 0.658 nan 8.310 nan 0.000 0.461 44 A N 2.569 125.564 122.820 0.292 0.000 2.440 44 A HA 0.572 4.886 4.320 -0.011 0.000 0.251 44 A C 0.909 178.587 177.584 0.156 0.000 1.089 44 A CA -0.710 51.516 52.037 0.314 0.000 0.779 44 A CB -0.087 19.076 19.000 0.272 0.000 1.022 44 A HN 0.989 nan 8.150 nan 0.000 0.492 45 R N 1.451 122.032 120.500 0.134 0.000 2.756 45 R HA 0.281 4.614 4.340 -0.011 0.000 0.264 45 R C -0.931 175.391 176.300 0.037 0.000 1.026 45 R CA -0.462 55.667 56.100 0.048 0.000 1.121 45 R CB -0.009 30.307 30.300 0.028 0.000 0.999 45 R HN 0.233 nan 8.270 nan 0.000 0.449 46 V N 1.824 121.740 119.914 0.004 0.000 2.432 46 V HA 0.419 4.533 4.120 -0.011 0.000 0.271 46 V C 0.357 176.425 176.094 -0.042 0.000 1.046 46 V CA -0.306 61.992 62.300 -0.004 0.000 0.945 46 V CB 0.825 32.642 31.823 -0.009 0.000 0.992 46 V HN 0.909 nan 8.190 nan 0.000 0.471 47 A N 4.031 126.823 122.820 -0.046 0.000 2.330 47 A HA 0.775 5.089 4.320 -0.011 0.000 0.327 47 A C -0.012 177.482 177.584 -0.150 0.000 1.155 47 A CA -0.479 51.468 52.037 -0.150 0.000 0.803 47 A CB 1.276 20.157 19.000 -0.198 0.000 1.208 47 A HN 0.691 nan 8.150 nan 0.000 0.477 48 S N 2.704 118.279 115.700 -0.209 0.000 2.601 48 S HA 0.350 4.813 4.470 -0.011 0.000 0.312 48 S C -0.503 173.990 174.600 -0.179 0.000 1.107 48 S CA -0.506 57.627 58.200 -0.113 0.000 1.129 48 S CB -0.034 63.137 63.200 -0.049 0.000 0.982 48 S HN 0.711 nan 8.310 nan 0.000 0.469 49 H N 2.064 121.121 119.070 -0.023 0.000 2.562 49 H HA 0.516 5.066 4.556 -0.011 0.000 0.352 49 H C 0.633 175.941 175.328 -0.032 0.000 1.125 49 H CA 0.002 56.025 56.048 -0.042 0.000 1.379 49 H CB 1.483 31.218 29.762 -0.046 0.000 1.464 49 H HN 0.673 nan 8.280 nan 0.000 0.563 50 S N 1.265 117.007 115.700 0.070 0.000 2.732 50 S HA 0.192 4.655 4.470 -0.011 0.000 0.293 50 S C 0.883 175.489 174.600 0.010 0.000 1.159 50 S CA -0.917 57.306 58.200 0.037 0.000 0.847 50 S CB 2.047 65.270 63.200 0.038 0.000 1.169 50 S HN 0.569 nan 8.310 nan 0.000 0.501 51 E N 0.292 120.498 120.200 0.010 0.000 2.118 51 E HA -0.097 4.247 4.350 -0.011 0.000 0.195 51 E C 1.720 178.305 176.600 -0.025 0.000 0.992 51 E CA 1.920 58.319 56.400 -0.003 0.000 0.804 51 E CB -0.292 29.414 29.700 0.011 0.000 0.741 51 E HN 0.698 nan 8.360 nan 0.000 0.458 52 V N -4.275 115.615 119.914 -0.039 0.000 3.477 52 V HA 0.537 4.651 4.120 -0.011 0.000 0.297 52 V C 0.614 176.560 176.094 -0.248 0.000 1.433 52 V CA 0.384 62.644 62.300 -0.068 0.000 1.052 52 V CB 0.757 32.592 31.823 0.021 0.000 0.895 52 V HN 0.127 nan 8.190 nan 0.000 0.438 53 G N -0.878 107.672 108.800 -0.418 0.000 2.570 53 G HA2 0.576 4.529 3.960 -0.011 0.000 0.310 53 G HA3 0.576 4.529 3.960 -0.011 0.000 0.310 53 G C -1.756 172.864 174.900 -0.466 0.000 1.266 53 G CA 0.099 44.701 45.100 -0.830 0.000 0.825 53 G HN 0.827 nan 8.290 nan 0.000 0.483 54 V N -0.426 119.228 119.914 -0.433 0.000 3.048 54 V HA 0.744 4.858 4.120 -0.011 0.000 0.303 54 V C -1.531 174.495 176.094 -0.113 0.000 1.214 54 V CA -0.820 61.325 62.300 -0.259 0.000 0.984 54 V CB 1.967 33.561 31.823 -0.383 0.000 1.054 54 V HN 0.726 nan 8.190 nan 0.000 0.430 55 I N 4.701 125.177 120.570 -0.156 0.000 2.466 55 I HA 0.590 4.753 4.170 -0.011 0.000 0.289 55 I C -0.481 175.475 176.117 -0.268 0.000 1.026 55 I CA -0.394 60.779 61.300 -0.210 0.000 1.078 55 I CB 1.999 39.926 38.000 -0.123 0.000 1.249 55 I HN 0.657 nan 8.210 nan 0.000 0.429 56 E N 6.323 126.322 120.200 -0.335 0.000 2.312 56 E HA 0.711 5.054 4.350 -0.011 0.000 0.267 56 E C -1.201 175.268 176.600 -0.219 0.000 0.894 56 E CA -0.861 55.400 56.400 -0.232 0.000 0.773 56 E CB 3.167 32.764 29.700 -0.172 0.000 1.241 56 E HN 0.372 nan 8.360 nan 0.000 0.432 60 V N -0.913 118.703 119.914 -0.497 0.000 3.236 60 V HA 0.828 4.941 4.120 -0.011 0.000 0.287 60 V C -1.857 174.009 176.094 -0.380 0.000 1.491 60 V CA 0.312 62.336 62.300 -0.461 0.000 1.037 60 V CB 1.717 33.157 31.823 -0.640 0.000 1.160 60 V HN 1.414 nan 8.190 nan 0.000 0.453 61 A N 3.181 125.890 122.820 -0.186 0.000 2.597 61 A HA 0.872 5.185 4.320 -0.011 0.000 0.292 61 A C -1.622 175.986 177.584 0.041 0.000 1.057 61 A CA 0.052 52.087 52.037 -0.004 0.000 0.674 61 A CB 1.798 20.878 19.000 0.132 0.000 1.278 61 A HN 1.324 nan 8.150 nan 0.000 0.416 62 D N -0.153 120.263 120.400 0.027 0.000 2.723 62 D HA 0.403 5.037 4.640 -0.011 0.000 0.247 62 D C 0.454 176.726 176.300 -0.048 0.000 1.134 62 D CA -0.409 53.493 54.000 -0.163 0.000 1.099 62 D CB 0.306 40.862 40.800 -0.407 0.000 1.287 62 D HN 0.337 nan 8.370 nan 0.000 0.634 63 K N -0.902 119.450 120.400 -0.080 0.000 2.365 63 K HA 0.012 4.325 4.320 -0.011 0.000 0.199 63 K C 1.292 177.910 176.600 0.030 0.000 1.045 63 K CA 1.266 57.541 56.287 -0.021 0.000 0.962 63 K CB -0.021 32.454 32.500 -0.042 0.000 0.759 63 K HN 0.467 nan 8.250 nan 0.000 0.469 64 S N -0.662 115.074 115.700 0.059 0.000 2.619 64 S HA 0.188 4.652 4.470 -0.011 0.000 0.238 64 S C 0.577 175.267 174.600 0.149 0.000 1.068 64 S CA -0.660 57.596 58.200 0.093 0.000 0.926 64 S CB 0.492 63.739 63.200 0.078 0.000 0.864 64 S HN -0.006 nan 8.310 nan 0.000 0.493 65 R N -0.010 120.617 120.500 0.212 0.000 2.686 65 R HA 0.595 4.929 4.340 -0.011 0.000 0.286 65 R C -1.998 174.522 176.300 0.366 0.000 0.969 65 R CA -0.670 55.600 56.100 0.284 0.000 0.898 65 R CB 1.844 32.321 30.300 0.294 0.000 1.183 65 R HN 0.408 nan 8.270 nan 0.000 0.456 66 Y N 0.981 121.403 120.300 0.202 0.000 2.446 66 Y HA 0.726 5.270 4.550 -0.010 0.000 0.345 66 Y C -1.340 174.682 175.900 0.204 0.000 0.984 66 Y CA -0.581 57.632 58.100 0.188 0.000 1.058 66 Y CB 1.879 40.418 38.460 0.133 0.000 1.220 66 Y HN 0.753 nan 8.280 nan 0.000 0.455 67 A N 5.783 128.402 122.820 -0.334 0.000 2.539 67 A HA 0.809 5.123 4.320 -0.011 0.000 0.296 67 A C -2.016 175.406 177.584 -0.270 0.000 1.073 67 A CA -0.506 51.447 52.037 -0.140 0.000 0.700 67 A CB 1.126 20.132 19.000 0.009 0.000 1.296 67 A HN 1.025 nan 8.150 nan 0.000 0.405 68 F N -0.108 119.738 119.950 -0.173 0.000 2.654 68 F HA 0.819 5.339 4.527 -0.011 0.000 0.308 68 F C -1.117 174.641 175.800 -0.070 0.000 1.108 68 F CA -0.740 57.172 58.000 -0.147 0.000 0.957 68 F CB 1.558 40.540 39.000 -0.029 0.000 1.309 68 F HN 0.662 nan 8.300 nan 0.000 0.446 69 K N 2.843 123.184 120.400 -0.098 0.000 2.427 69 K HA 0.442 4.756 4.320 -0.011 0.000 0.252 69 K C -2.279 174.288 176.600 -0.054 0.000 0.931 69 K CA -0.842 55.304 56.287 -0.235 0.000 0.793 69 K CB 2.099 34.496 32.500 -0.171 0.000 1.211 69 K HN 0.874 nan 8.250 nan 0.000 0.426 70 Y N 3.909 123.962 120.300 -0.412 0.000 2.320 70 Y HA 0.573 5.116 4.550 -0.011 0.000 0.334 70 Y C -1.437 174.219 175.900 -0.406 0.000 1.055 70 Y CA -0.448 57.398 58.100 -0.424 0.000 1.143 70 Y CB 1.406 39.297 38.460 -0.949 0.000 1.193 70 Y HN 0.305 nan 8.280 nan 0.000 0.477 71 V N 6.626 126.143 119.914 -0.662 0.000 2.969 71 V HA 0.441 4.555 4.120 -0.011 0.000 0.304 71 V C -1.806 174.035 176.094 -0.421 0.000 1.192 71 V CA -0.552 61.517 62.300 -0.385 0.000 0.962 71 V CB 2.169 33.882 31.823 -0.183 0.000 1.045 71 V HN 1.028 nan 8.190 nan 0.000 0.428 72 N N 3.453 122.039 118.700 -0.189 0.000 2.402 72 N HA 0.857 5.591 4.740 -0.011 0.000 0.294 72 N C -0.473 175.085 175.510 0.080 0.000 1.203 72 N CA -0.120 52.906 53.050 -0.040 0.000 0.838 72 N CB 2.420 40.929 38.487 0.037 0.000 1.306 72 N HN 0.952 nan 8.380 nan 0.000 0.510 73 G N 0.064 108.976 108.800 0.186 0.000 2.954 73 G HA2 0.337 4.291 3.960 -0.011 0.000 0.290 73 G HA3 0.337 4.291 3.960 -0.011 0.000 0.290 73 G C -1.801 173.170 174.900 0.117 0.000 1.574 73 G CA -0.386 44.786 45.100 0.121 0.000 1.088 73 G HN 0.652 nan 8.290 nan 0.000 0.557 74 H N 3.087 122.163 119.070 0.010 0.000 2.645 74 H HA 0.319 4.868 4.556 -0.011 0.000 0.257 74 H C -1.911 173.428 175.328 0.018 0.000 1.269 74 H CA -1.981 54.077 56.048 0.016 0.000 1.409 74 H CB 2.094 31.872 29.762 0.027 0.000 1.434 74 H HN 0.237 nan 8.280 nan 0.000 0.505 75 P HA -0.212 nan 4.420 nan 0.000 0.216 75 P C 1.249 178.579 177.300 0.051 0.000 1.150 75 P CA 1.662 64.790 63.100 0.046 0.000 0.843 75 P CB 0.381 32.088 31.700 0.012 0.000 0.787 76 A N -1.183 121.674 122.820 0.062 0.000 2.209 76 A HA -0.127 4.186 4.320 -0.011 0.000 0.212 76 A C 1.965 179.589 177.584 0.067 0.000 1.158 76 A CA 1.019 53.089 52.037 0.056 0.000 0.742 76 A CB -1.200 17.831 19.000 0.053 0.000 0.790 76 A HN 0.096 nan 8.150 nan 0.000 0.472 77 N N 0.564 119.320 118.700 0.094 0.000 2.149 77 N HA -0.149 4.585 4.740 -0.011 0.000 0.188 77 N C 1.966 177.504 175.510 0.048 0.000 1.019 77 N CA 2.102 55.199 53.050 0.077 0.000 0.857 77 N CB -0.640 37.901 38.487 0.091 0.000 0.997 77 N HN 0.686 nan 8.380 nan 0.000 0.426 78 T N -2.157 112.416 114.554 0.031 0.000 2.881 78 T HA -0.014 4.330 4.350 -0.011 0.000 0.270 78 T C 1.845 176.550 174.700 0.007 0.000 1.068 78 T CA 1.142 63.244 62.100 0.003 0.000 1.131 78 T CB -0.372 68.484 68.868 -0.020 0.000 0.871 78 T HN 0.175 nan 8.240 nan 0.000 0.479 79 A N 1.829 124.658 122.820 0.016 0.000 2.121 79 A HA 0.105 4.418 4.320 -0.011 0.000 0.218 79 A C 2.257 179.852 177.584 0.018 0.000 1.154 79 A CA 0.590 52.636 52.037 0.014 0.000 0.679 79 A CB -0.373 18.638 19.000 0.018 0.000 0.795 79 A HN 0.597 nan 8.150 nan 0.000 0.458 80 R N -1.179 119.336 120.500 0.025 0.000 2.507 80 R HA 0.207 4.540 4.340 -0.011 0.000 0.298 80 R C -0.319 175.999 176.300 0.030 0.000 0.999 80 R CA 0.171 56.287 56.100 0.027 0.000 1.082 80 R CB -0.064 30.255 30.300 0.032 0.000 1.246 80 R HN 0.500 nan 8.270 nan 0.000 0.553 81 N N 0.245 118.961 118.700 0.026 0.000 2.782 81 N HA -0.173 4.561 4.740 -0.011 0.000 0.251 81 N C -1.101 174.447 175.510 0.064 0.000 1.101 81 N CA 0.751 53.821 53.050 0.033 0.000 0.764 81 N CB -0.974 37.532 38.487 0.032 0.000 1.122 81 N HN 0.216 nan 8.380 nan 0.000 0.561 82 L N -0.042 121.222 121.223 0.069 0.000 2.322 82 L HA 0.420 4.753 4.340 -0.011 0.000 0.269 82 L C 0.759 177.716 176.870 0.144 0.000 1.012 82 L CA -0.909 54.004 54.840 0.122 0.000 0.815 82 L CB 1.183 43.289 42.059 0.078 0.000 1.295 82 L HN 0.215 nan 8.230 nan 0.000 0.438 83 H N 0.447 119.534 119.070 0.029 0.000 2.732 83 H HA 0.026 4.576 4.556 -0.011 0.000 0.351 83 H C 0.427 175.780 175.328 0.042 0.000 1.090 83 H CA -0.215 55.855 56.048 0.036 0.000 1.431 83 H CB 1.560 31.345 29.762 0.039 0.000 1.447 83 H HN 0.662 nan 8.280 nan 0.000 0.582 84 T N 2.639 117.263 114.554 0.117 0.000 2.746 84 T HA -0.057 4.286 4.350 -0.011 0.000 0.267 84 T C 1.084 175.863 174.700 0.130 0.000 1.039 84 T CA 0.787 62.953 62.100 0.110 0.000 1.142 84 T CB 0.147 69.056 68.868 0.067 0.000 0.866 84 T HN 0.217 nan 8.240 nan 0.000 0.444 88 F N -1.554 118.453 119.950 0.095 0.000 2.713 88 F HA 0.938 5.459 4.527 -0.011 0.000 0.311 88 F C 0.025 175.773 175.800 -0.087 0.000 1.141 88 F CA -0.275 57.731 58.000 0.009 0.000 0.939 88 F CB 1.033 40.036 39.000 0.005 0.000 1.325 88 F HN 1.546 nan 8.300 nan 0.000 0.453 89 G N 0.154 108.971 108.800 0.027 0.000 2.645 89 G HA2 0.648 4.602 3.960 -0.011 0.000 0.292 89 G HA3 0.648 4.602 3.960 -0.011 0.000 0.292 89 G C -2.535 172.199 174.900 -0.277 0.000 1.415 89 G CA -0.996 43.893 45.100 -0.351 0.000 0.785 89 G HN 0.866 nan 8.290 nan 0.000 0.483 90 V N -0.055 119.566 119.914 -0.489 0.000 2.841 90 V HA 0.656 4.769 4.120 -0.011 0.000 0.310 90 V C -1.186 174.889 176.094 -0.031 0.000 1.090 90 V CA -0.730 61.472 62.300 -0.163 0.000 0.930 90 V CB 1.939 33.757 31.823 -0.008 0.000 1.014 90 V HN 0.770 nan 8.190 nan 0.000 0.425 91 L N 3.928 125.174 121.223 0.039 0.000 2.333 91 L HA 0.954 5.288 4.340 -0.011 0.000 0.280 91 L C -0.046 176.908 176.870 0.141 0.000 1.004 91 L CA 0.033 54.917 54.840 0.073 0.000 0.820 91 L CB 1.189 43.251 42.059 0.004 0.000 1.247 91 L HN 0.858 nan 8.230 nan 0.000 0.416 92 A N 3.166 126.125 122.820 0.231 0.000 2.430 92 A HA 0.596 4.910 4.320 -0.011 0.000 0.300 92 A C -1.345 176.372 177.584 0.222 0.000 1.124 92 A CA -0.672 51.495 52.037 0.217 0.000 0.766 92 A CB 1.143 20.271 19.000 0.214 0.000 1.328 92 A HN 0.693 nan 8.150 nan 0.000 0.424 93 D N 0.658 121.181 120.400 0.205 0.000 2.295 93 D HA 0.356 4.990 4.640 -0.011 0.000 0.248 93 D C 0.968 177.363 176.300 0.157 0.000 1.154 93 D CA -0.115 53.998 54.000 0.187 0.000 0.857 93 D CB 1.099 42.024 40.800 0.209 0.000 1.117 93 D HN 0.087 nan 8.370 nan 0.000 0.468 94 V N 3.615 123.618 119.914 0.149 0.000 2.343 94 V HA -0.184 3.930 4.120 -0.011 0.000 0.247 94 V C 1.404 177.545 176.094 0.078 0.000 1.051 94 V CA 1.598 63.968 62.300 0.116 0.000 1.036 94 V CB -0.339 31.556 31.823 0.120 0.000 0.654 94 V HN 0.663 nan 8.190 nan 0.000 0.451 95 D N -0.256 120.192 120.400 0.080 0.000 2.363 95 D HA -0.032 4.602 4.640 -0.011 0.000 0.220 95 D C 2.032 178.369 176.300 0.062 0.000 0.994 95 D CA 1.375 55.411 54.000 0.060 0.000 0.890 95 D CB 0.314 41.146 40.800 0.053 0.000 0.906 95 D HN 0.658 nan 8.370 nan 0.000 0.530 96 S N -2.394 113.360 115.700 0.090 0.000 2.653 96 S HA 0.330 4.794 4.470 -0.011 0.000 0.259 96 S C 1.726 176.397 174.600 0.118 0.000 1.076 96 S CA 0.563 58.826 58.200 0.106 0.000 1.051 96 S CB 1.074 64.362 63.200 0.148 0.000 0.994 96 S HN 0.163 nan 8.310 nan 0.000 0.552 97 G N 0.773 109.635 108.800 0.103 0.000 2.179 97 G HA2 -0.333 3.621 3.960 -0.011 0.000 0.260 97 G HA3 -0.333 3.621 3.960 -0.011 0.000 0.260 97 G C -0.101 174.860 174.900 0.101 0.000 0.977 97 G CA 0.312 45.443 45.100 0.052 0.000 0.641 97 G HN 0.738 nan 8.290 nan 0.000 0.533 98 Y N 3.503 123.850 120.300 0.077 0.000 2.544 98 Y HA 0.443 4.986 4.550 -0.011 0.000 0.330 98 Y C -1.662 174.293 175.900 0.092 0.000 1.136 98 Y CA -1.318 56.845 58.100 0.106 0.000 1.417 98 Y CB 0.990 39.558 38.460 0.180 0.000 1.229 98 Y HN 0.114 nan 8.280 nan 0.000 0.532 99 P HA 0.028 nan 4.420 nan 0.000 0.284 99 P C 0.122 177.258 177.300 -0.273 0.000 1.343 99 P CA 0.137 63.080 63.100 -0.261 0.000 0.826 99 P CB 1.481 33.037 31.700 -0.240 0.000 0.956 100 V N 4.026 123.965 119.914 0.041 0.000 2.488 100 V HA -0.054 4.059 4.120 -0.011 0.000 0.246 100 V C 1.218 177.388 176.094 0.127 0.000 1.046 100 V CA 1.360 63.755 62.300 0.159 0.000 1.053 100 V CB -0.492 31.447 31.823 0.194 0.000 0.679 100 V HN 0.433 nan 8.190 nan 0.000 0.458 101 L N 0.198 121.472 121.223 0.085 0.000 2.436 101 L HA 0.695 5.029 4.340 -0.011 0.000 0.268 101 L C -1.283 175.633 176.870 0.077 0.000 0.974 101 L CA -0.623 54.278 54.840 0.101 0.000 0.826 101 L CB 1.963 44.072 42.059 0.082 0.000 1.291 101 L HN 0.062 nan 8.230 nan 0.000 0.406 102 L N 4.083 125.382 121.223 0.126 0.000 2.325 102 L HA 0.861 5.195 4.340 -0.011 0.000 0.281 102 L C -0.823 176.210 176.870 0.272 0.000 1.004 102 L CA 0.359 55.283 54.840 0.141 0.000 0.823 102 L CB 1.631 43.727 42.059 0.062 0.000 1.236 102 L HN 0.710 nan 8.230 nan 0.000 0.415 103 S N 2.467 118.285 115.700 0.197 0.000 2.549 103 S HA 0.640 5.103 4.470 -0.011 0.000 0.280 103 S C -1.040 173.668 174.600 0.180 0.000 1.109 103 S CA -0.637 57.662 58.200 0.166 0.000 0.905 103 S CB 1.193 64.438 63.200 0.075 0.000 1.081 103 S HN 0.823 nan 8.310 nan 0.000 0.477 104 E N 2.806 123.081 120.200 0.126 0.000 2.418 104 E HA 0.260 4.604 4.350 -0.011 0.000 0.261 104 E C -0.201 176.453 176.600 0.090 0.000 1.070 104 E CA 0.176 56.653 56.400 0.129 0.000 0.931 104 E CB 0.207 29.929 29.700 0.037 0.000 0.954 104 E HN 0.574 nan 8.360 nan 0.000 0.439 105 L N 2.387 123.665 121.223 0.091 0.000 3.429 105 L HA 0.126 4.460 4.340 -0.011 0.000 0.311 105 L C 0.820 177.688 176.870 -0.004 0.000 1.274 105 L CA 0.015 54.872 54.840 0.029 0.000 1.037 105 L CB 0.351 42.414 42.059 0.007 0.000 1.433 105 L HN 0.672 nan 8.230 nan 0.000 0.614 106 T N 0.235 114.790 114.554 0.002 0.000 2.732 106 T HA -0.037 4.307 4.350 -0.011 0.000 0.261 106 T C 1.915 176.561 174.700 -0.090 0.000 1.040 106 T CA 1.367 63.450 62.100 -0.028 0.000 1.145 106 T CB 0.092 68.937 68.868 -0.038 0.000 0.866 106 T HN 0.164 nan 8.240 nan 0.000 0.427 107 I N 1.497 122.009 120.570 -0.097 0.000 2.252 107 I HA -0.129 4.035 4.170 -0.011 0.000 0.245 107 I C 2.934 178.894 176.117 -0.263 0.000 1.102 107 I CA 1.039 62.237 61.300 -0.170 0.000 1.385 107 I CB -0.490 37.458 38.000 -0.087 0.000 1.064 107 I HN 0.177 nan 8.210 nan 0.000 0.414 108 A N 0.257 122.988 122.820 -0.149 0.000 1.972 108 A HA -0.194 4.119 4.320 -0.011 0.000 0.219 108 A C 2.368 179.885 177.584 -0.112 0.000 1.169 108 A CA 2.324 54.297 52.037 -0.107 0.000 0.635 108 A CB -1.001 18.006 19.000 0.012 0.000 0.810 108 A HN 0.384 nan 8.150 nan 0.000 0.446 109 T N 0.046 114.528 114.554 -0.119 0.000 2.777 109 T HA 0.015 4.359 4.350 -0.011 0.000 0.266 109 T C 2.232 176.837 174.700 -0.160 0.000 1.040 109 T CA 1.438 63.481 62.100 -0.096 0.000 1.141 109 T CB -0.372 68.456 68.868 -0.068 0.000 0.868 109 T HN 0.598 nan 8.240 nan 0.000 0.444 110 A N 1.058 123.678 122.820 -0.335 0.000 1.933 110 A HA 0.019 4.332 4.320 -0.011 0.000 0.218 110 A C 2.266 179.583 177.584 -0.446 0.000 1.175 110 A CA 1.179 52.894 52.037 -0.536 0.000 0.628 110 A CB -0.764 17.479 19.000 -1.261 0.000 0.814 110 A HN 0.471 nan 8.150 nan 0.000 0.444 111 L N -0.521 120.452 121.223 -0.418 0.000 2.027 111 L HA -0.192 4.142 4.340 -0.011 0.000 0.206 111 L C 2.787 179.656 176.870 -0.002 0.000 1.074 111 L CA 1.759 56.508 54.840 -0.151 0.000 0.745 111 L CB -0.464 41.447 42.059 -0.247 0.000 0.898 111 L HN 0.540 nan 8.230 nan 0.000 0.433 112 R N -0.660 119.843 120.500 0.005 0.000 2.148 112 R HA -0.063 4.270 4.340 -0.011 0.000 0.223 112 R C 1.781 178.116 176.300 0.059 0.000 1.088 112 R CA 1.629 57.759 56.100 0.050 0.000 0.985 112 R CB -1.751 28.588 30.300 0.065 0.000 0.880 112 R HN 0.070 nan 8.270 nan 0.000 0.451 113 T N 0.453 115.034 114.554 0.046 0.000 2.812 113 T HA 0.085 4.429 4.350 -0.011 0.000 0.264 113 T C 1.938 176.712 174.700 0.122 0.000 1.042 113 T CA 1.379 63.535 62.100 0.095 0.000 1.140 113 T CB -0.340 68.570 68.868 0.069 0.000 0.870 113 T HN 0.456 nan 8.240 nan 0.000 0.445 114 A N 1.430 124.312 122.820 0.103 0.000 1.898 114 A HA 0.252 4.566 4.320 -0.011 0.000 0.216 114 A C 2.607 180.212 177.584 0.035 0.000 1.181 114 A CA 1.632 53.748 52.037 0.131 0.000 0.620 114 A CB -0.995 18.119 19.000 0.189 0.000 0.819 114 A HN 0.483 nan 8.150 nan 0.000 0.442 115 A N -1.048 121.780 122.820 0.014 0.000 1.930 115 A HA -0.049 4.265 4.320 -0.011 0.000 0.217 115 A C 2.278 179.803 177.584 -0.099 0.000 1.175 115 A CA 2.191 54.188 52.037 -0.066 0.000 0.627 115 A CB -1.101 17.866 19.000 -0.055 0.000 0.815 115 A HN 0.414 nan 8.150 nan 0.000 0.443 116 T N -0.205 114.338 114.554 -0.018 0.000 2.777 116 T HA -0.083 4.261 4.350 -0.011 0.000 0.266 116 T C 2.265 176.942 174.700 -0.039 0.000 1.040 116 T CA 1.613 63.698 62.100 -0.025 0.000 1.141 116 T CB -0.259 68.704 68.868 0.158 0.000 0.868 116 T HN 0.459 nan 8.240 nan 0.000 0.444 117 S N 0.919 116.684 115.700 0.108 0.000 2.368 117 S HA 0.025 4.488 4.470 -0.011 0.000 0.225 117 S C 0.973 175.514 174.600 -0.099 0.000 1.030 117 S CA 0.261 58.571 58.200 0.184 0.000 0.999 117 S CB -0.426 63.003 63.200 0.382 0.000 0.844 117 S HN 0.321 nan 8.310 nan 0.000 0.459 121 A N 0.373 122.988 122.820 -0.343 0.000 1.902 121 A HA -0.126 4.188 4.320 -0.011 0.000 0.217 121 A C 1.924 179.315 177.584 -0.322 0.000 1.181 121 A CA 1.983 53.816 52.037 -0.341 0.000 0.623 121 A CB -0.681 18.363 19.000 0.072 0.000 0.818 121 A HN 0.630 nan 8.150 nan 0.000 0.443 122 Q N -0.737 118.898 119.800 -0.275 0.000 2.135 122 Q HA -0.138 4.196 4.340 -0.011 0.000 0.204 122 Q C 2.242 178.103 176.000 -0.233 0.000 0.981 122 Q CA 1.564 57.235 55.803 -0.219 0.000 0.856 122 Q CB -0.335 28.280 28.738 -0.205 0.000 0.902 122 Q HN 0.701 nan 8.270 nan 0.000 0.425 123 A N -0.267 122.376 122.820 -0.296 0.000 2.081 123 A HA 0.062 4.375 4.320 -0.011 0.000 0.214 123 A C 1.752 179.124 177.584 -0.353 0.000 1.158 123 A CA 0.552 52.413 52.037 -0.295 0.000 0.724 123 A CB 0.112 18.925 19.000 -0.311 0.000 0.826 123 A HN 0.242 nan 8.150 nan 0.000 0.463 124 L N -1.586 119.364 121.223 -0.455 0.000 2.577 124 L HA 0.335 4.669 4.340 -0.011 0.000 0.225 124 L C 1.376 178.018 176.870 -0.380 0.000 1.053 124 L CA 0.244 54.790 54.840 -0.490 0.000 0.866 124 L CB -0.232 41.447 42.059 -0.633 0.000 1.132 124 L HN 0.266 nan 8.230 nan 0.000 0.486 125 A N 0.851 123.391 122.820 -0.465 0.000 2.332 125 A HA 0.374 4.687 4.320 -0.011 0.000 0.258 125 A C 0.110 177.632 177.584 -0.104 0.000 1.087 125 A CA -0.284 51.606 52.037 -0.244 0.000 0.802 125 A CB 0.169 19.055 19.000 -0.189 0.000 1.042 125 A HN 0.201 nan 8.150 nan 0.000 0.489 126 R N 1.652 122.136 120.500 -0.027 0.000 2.537 126 R HA 0.132 4.466 4.340 -0.011 0.000 0.280 126 R C -1.471 174.819 176.300 -0.017 0.000 1.058 126 R CA -0.954 55.138 56.100 -0.014 0.000 1.057 126 R CB 0.392 30.699 30.300 0.012 0.000 0.973 126 R HN 0.597 nan 8.270 nan 0.000 0.438 127 P HA -0.143 nan 4.420 nan 0.000 0.225 127 P C -0.113 177.184 177.300 -0.004 0.000 1.148 127 P CA 1.175 64.263 63.100 -0.021 0.000 0.779 127 P CB 0.177 31.861 31.700 -0.026 0.000 0.780 128 N N -0.286 118.416 118.700 0.004 0.000 2.268 128 N HA 0.156 4.889 4.740 -0.011 0.000 0.204 128 N C 0.377 175.900 175.510 0.021 0.000 1.124 128 N CA -0.438 52.619 53.050 0.011 0.000 0.838 128 N CB -0.718 37.774 38.487 0.009 0.000 0.994 128 N HN -0.025 nan 8.380 nan 0.000 0.489 129 A N 1.451 124.289 122.820 0.030 0.000 2.511 129 A HA 0.308 4.621 4.320 -0.011 0.000 0.242 129 A C 1.167 178.781 177.584 0.051 0.000 1.069 129 A CA -0.243 51.821 52.037 0.045 0.000 0.763 129 A CB 0.197 19.237 19.000 0.066 0.000 1.001 129 A HN 0.653 nan 8.150 nan 0.000 0.498 130 R N 0.791 121.319 120.500 0.047 0.000 2.637 130 R HA 0.312 4.645 4.340 -0.011 0.000 0.262 130 R C 0.435 176.763 176.300 0.047 0.000 0.959 130 R CA 0.013 56.144 56.100 0.051 0.000 1.061 130 R CB 0.208 30.532 30.300 0.040 0.000 1.610 130 R HN 0.541 nan 8.270 nan 0.000 0.548 134 L N 4.217 125.434 121.223 -0.011 0.000 2.353 134 L HA 0.632 4.966 4.340 -0.011 0.000 0.270 134 L C -1.129 175.763 176.870 0.037 0.000 1.003 134 L CA -0.570 54.267 54.840 -0.005 0.000 0.862 134 L CB 0.879 42.934 42.059 -0.006 0.000 1.221 134 L HN 0.561 nan 8.230 nan 0.000 0.430 135 I N 4.877 125.475 120.570 0.048 0.000 2.304 135 I HA 0.659 4.823 4.170 -0.011 0.000 0.291 135 I C 0.805 176.955 176.117 0.055 0.000 1.018 135 I CA -0.486 60.868 61.300 0.090 0.000 1.260 135 I CB 0.335 38.398 38.000 0.104 0.000 1.390 135 I HN 0.741 nan 8.210 nan 0.000 0.475 136 G N 6.124 114.939 108.800 0.025 0.000 3.445 136 G HA2 -0.162 3.791 3.960 -0.011 0.000 0.686 136 G HA3 -0.162 3.791 3.960 -0.011 0.000 0.686 136 G C -0.438 174.461 174.900 -0.001 0.000 1.113 136 G CA -0.863 44.237 45.100 0.001 0.000 0.974 136 G HN 0.598 nan 8.290 nan 0.000 0.492 137 N N 1.123 119.806 118.700 -0.028 0.000 2.541 137 N HA 0.364 5.097 4.740 -0.011 0.000 0.297 137 N C 1.200 176.705 175.510 -0.008 0.000 1.503 137 N CA 0.439 53.480 53.050 -0.015 0.000 0.919 137 N CB 1.094 39.557 38.487 -0.039 0.000 1.305 137 N HN 0.886 nan 8.380 nan 0.000 0.501 138 G N 0.095 108.899 108.800 0.007 0.000 2.714 138 G HA2 0.435 4.389 3.960 -0.011 0.000 0.197 138 G HA3 0.435 4.389 3.960 -0.011 0.000 0.197 138 G C 1.104 176.033 174.900 0.049 0.000 1.449 138 G CA 0.270 45.375 45.100 0.008 0.000 1.065 138 G HN 0.167 nan 8.290 nan 0.000 0.575 139 A N -1.219 121.631 122.820 0.050 0.000 1.917 139 A HA -0.106 4.207 4.320 -0.011 0.000 0.219 139 A C 2.306 180.036 177.584 0.244 0.000 1.182 139 A CA 2.137 54.249 52.037 0.124 0.000 0.633 139 A CB -0.471 18.580 19.000 0.085 0.000 0.819 139 A HN 0.428 nan 8.150 nan 0.000 0.448 140 Q N 0.174 120.081 119.800 0.179 0.000 2.245 140 Q HA -0.094 4.240 4.340 -0.011 0.000 0.201 140 Q C 2.434 178.607 176.000 0.288 0.000 0.955 140 Q CA 1.479 57.418 55.803 0.226 0.000 0.870 140 Q CB -0.778 28.038 28.738 0.131 0.000 0.945 140 Q HN 0.871 nan 8.270 nan 0.000 0.461 141 S N 1.301 117.111 115.700 0.183 0.000 2.359 141 S HA -0.245 4.219 4.470 -0.011 0.000 0.223 141 S C 1.763 176.425 174.600 0.104 0.000 1.039 141 S CA 1.559 59.834 58.200 0.126 0.000 1.042 141 S CB -0.286 62.952 63.200 0.064 0.000 0.915 141 S HN 0.255 nan 8.310 nan 0.000 0.439 142 E N 1.084 121.310 120.200 0.044 0.000 2.085 142 E HA 0.000 4.344 4.350 -0.011 0.000 0.194 142 E C 1.666 178.172 176.600 -0.157 0.000 0.994 142 E CA 1.529 57.857 56.400 -0.121 0.000 0.801 142 E CB -0.549 28.976 29.700 -0.291 0.000 0.743 142 E HN 0.723 nan 8.360 nan 0.000 0.453 143 F N 0.832 120.811 119.950 0.049 0.000 2.146 143 F HA -0.165 4.355 4.527 -0.012 0.000 0.298 143 F C 2.468 178.323 175.800 0.093 0.000 1.096 143 F CA 0.969 59.000 58.000 0.052 0.000 1.275 143 F CB -0.294 38.732 39.000 0.043 0.000 1.008 143 F HN -0.024 nan 8.300 nan 0.000 0.480 144 Q N 0.386 120.375 119.800 0.314 0.000 2.050 144 Q HA -0.148 4.186 4.340 -0.011 0.000 0.202 144 Q C 2.606 178.818 176.000 0.353 0.000 0.980 144 Q CA 1.490 57.499 55.803 0.343 0.000 0.840 144 Q CB -0.956 27.958 28.738 0.292 0.000 0.898 144 Q HN 0.443 nan 8.270 nan 0.000 0.424 145 A N 1.168 124.102 122.820 0.190 0.000 1.865 145 A HA -0.166 4.148 4.320 -0.011 0.000 0.217 145 A C 2.252 179.911 177.584 0.124 0.000 1.191 145 A CA 1.270 53.383 52.037 0.128 0.000 0.623 145 A CB -0.842 18.171 19.000 0.022 0.000 0.826 145 A HN 0.308 nan 8.150 nan 0.000 0.444 146 L N -0.990 120.246 121.223 0.022 0.000 2.093 146 L HA -0.182 4.151 4.340 -0.011 0.000 0.208 146 L C 3.117 180.010 176.870 0.038 0.000 1.085 146 L CA 0.911 55.717 54.840 -0.057 0.000 0.755 146 L CB -0.569 41.373 42.059 -0.194 0.000 0.904 146 L HN 0.482 nan 8.230 nan 0.000 0.435 147 A N 0.052 122.940 122.820 0.114 0.000 1.883 147 A HA -0.229 4.085 4.320 -0.011 0.000 0.217 147 A C 1.997 179.576 177.584 -0.010 0.000 1.186 147 A CA 1.648 53.733 52.037 0.080 0.000 0.624 147 A CB -0.810 18.190 19.000 0.001 0.000 0.822 147 A HN 0.309 nan 8.150 nan 0.000 0.444 148 F N -1.177 118.820 119.950 0.079 0.000 2.206 148 F HA -0.062 4.458 4.527 -0.013 0.000 0.298 148 F C 2.322 178.148 175.800 0.044 0.000 1.090 148 F CA 1.644 59.683 58.000 0.064 0.000 1.323 148 F CB -0.518 38.524 39.000 0.071 0.000 1.028 148 F HN 0.501 nan 8.300 nan 0.000 0.492 149 H N 0.587 119.721 119.070 0.105 0.000 2.299 149 H HA -0.052 4.498 4.556 -0.010 0.000 0.302 149 H C 1.966 177.241 175.328 -0.089 0.000 1.078 149 H CA 1.779 57.825 56.048 -0.002 0.000 1.323 149 H CB -0.012 29.710 29.762 -0.067 0.000 1.381 149 H HN -0.168 nan 8.280 nan 0.000 0.498 150 K N -0.448 119.699 120.400 -0.422 0.000 2.296 150 K HA -0.031 4.283 4.320 -0.011 0.000 0.200 150 K C 1.015 177.188 176.600 -0.711 0.000 1.048 150 K CA 0.903 56.798 56.287 -0.653 0.000 0.966 150 K CB 0.207 32.318 32.500 -0.649 0.000 0.754 150 K HN 0.615 nan 8.250 nan 0.000 0.466 151 H N -1.559 117.425 119.070 -0.144 0.000 3.170 151 H HA 0.174 4.722 4.556 -0.013 0.000 0.264 151 H C 0.583 175.838 175.328 -0.122 0.000 1.113 151 H CA -0.033 55.936 56.048 -0.133 0.000 1.194 151 H CB 0.828 30.501 29.762 -0.148 0.000 1.553 151 H HN -0.063 nan 8.280 nan 0.000 0.538 152 L N -0.009 121.209 121.223 -0.009 0.000 3.229 152 L HA 0.343 4.677 4.340 -0.011 0.000 0.286 152 L C 1.192 178.091 176.870 0.049 0.000 1.239 152 L CA 0.647 55.500 54.840 0.021 0.000 1.035 152 L CB 0.450 42.545 42.059 0.060 0.000 1.408 152 L HN 0.310 nan 8.230 nan 0.000 0.593 153 G N 0.628 109.427 108.800 -0.001 0.000 2.203 153 G HA2 -0.271 3.683 3.960 -0.011 0.000 0.263 153 G HA3 -0.271 3.683 3.960 -0.011 0.000 0.263 153 G C 0.400 175.344 174.900 0.074 0.000 1.012 153 G CA 0.356 45.461 45.100 0.008 0.000 0.749 153 G HN 0.201 nan 8.290 nan 0.000 0.512 154 I N 0.921 121.572 120.570 0.135 0.000 2.505 154 I HA 0.142 4.306 4.170 -0.011 0.000 0.287 154 I C 1.259 177.510 176.117 0.224 0.000 1.104 154 I CA 0.363 61.763 61.300 0.167 0.000 1.387 154 I CB 0.603 38.724 38.000 0.202 0.000 1.404 154 I HN 0.384 nan 8.210 nan 0.000 0.528 155 E N 4.128 124.415 120.200 0.145 0.000 2.340 155 E HA 0.063 4.406 4.350 -0.011 0.000 0.198 155 E C 0.389 177.020 176.600 0.050 0.000 0.961 155 E CA 0.140 56.620 56.400 0.132 0.000 0.905 155 E CB 0.707 30.462 29.700 0.093 0.000 0.884 155 E HN 0.621 nan 8.360 nan 0.000 0.491 156 E N 1.231 121.454 120.200 0.037 0.000 2.256 156 E HA 0.403 4.747 4.350 -0.011 0.000 0.268 156 E C -1.379 175.223 176.600 0.002 0.000 0.877 156 E CA -0.398 56.007 56.400 0.009 0.000 0.757 156 E CB 1.386 31.093 29.700 0.011 0.000 1.183 156 E HN -0.034 nan 8.360 nan 0.000 0.418 157 I N 4.200 124.763 120.570 -0.011 0.000 2.436 157 I HA 0.302 4.466 4.170 -0.011 0.000 0.289 157 I C -0.811 175.302 176.117 -0.006 0.000 1.010 157 I CA -1.138 60.154 61.300 -0.014 0.000 1.098 157 I CB 2.062 40.050 38.000 -0.020 0.000 1.266 157 I HN 0.331 nan 8.210 nan 0.000 0.434 158 V N 5.840 125.754 119.914 -0.001 0.000 2.347 158 V HA 0.612 4.725 4.120 -0.011 0.000 0.280 158 V C 0.359 176.471 176.094 0.030 0.000 1.021 158 V CA -0.430 61.879 62.300 0.014 0.000 0.847 158 V CB 1.213 33.043 31.823 0.012 0.000 0.990 158 V HN 0.811 nan 8.190 nan 0.000 0.444 159 A N 4.966 127.812 122.820 0.043 0.000 2.325 159 A HA 0.886 5.199 4.320 -0.011 0.000 0.333 159 A C -1.354 176.306 177.584 0.127 0.000 1.155 159 A CA -0.537 51.535 52.037 0.059 0.000 0.814 159 A CB 1.262 20.275 19.000 0.021 0.000 1.206 159 A HN 0.888 nan 8.150 nan 0.000 0.482 160 Y N 0.903 121.199 120.300 -0.007 0.000 2.513 160 Y HA 0.585 5.128 4.550 -0.011 0.000 0.340 160 Y C -1.595 174.304 175.900 -0.001 0.000 1.055 160 Y CA -0.877 57.220 58.100 -0.004 0.000 1.020 160 Y CB 1.943 40.400 38.460 -0.005 0.000 1.301 160 Y HN 0.745 nan 8.280 nan 0.000 0.453 161 D N 2.427 122.212 120.400 -1.026 0.000 2.837 161 D HA 0.137 4.771 4.640 -0.011 0.000 0.220 161 D C 0.449 176.221 176.300 -0.881 0.000 1.236 161 D CA 0.232 53.813 54.000 -0.699 0.000 0.838 161 D CB 2.437 43.055 40.800 -0.303 0.000 1.647 161 D HN 0.724 nan 8.370 nan 0.000 0.486 162 T N -0.028 114.224 114.554 -0.503 0.000 2.803 162 T HA -0.150 4.193 4.350 -0.011 0.000 0.269 162 T C 0.718 175.310 174.700 -0.181 0.000 1.052 162 T CA 0.780 62.731 62.100 -0.248 0.000 1.136 162 T CB -0.039 68.793 68.868 -0.058 0.000 0.864 162 T HN 0.284 nan 8.240 nan 0.000 0.467 163 D N 3.224 123.519 120.400 -0.175 0.000 2.411 163 D HA 0.213 4.846 4.640 -0.011 0.000 0.225 163 D C -1.263 174.961 176.300 -0.126 0.000 1.156 163 D CA -2.881 51.051 54.000 -0.112 0.000 0.874 163 D CB 1.547 42.298 40.800 -0.082 0.000 1.034 163 D HN 0.078 nan 8.370 nan 0.000 0.502 164 P HA -0.169 nan 4.420 nan 0.000 0.220 164 P C 1.529 178.795 177.300 -0.057 0.000 1.148 164 P CA 0.265 63.318 63.100 -0.078 0.000 0.803 164 P CB 0.487 32.162 31.700 -0.042 0.000 0.782 165 L N -0.099 121.095 121.223 -0.049 0.000 2.217 165 L HA 0.056 4.389 4.340 -0.011 0.000 0.211 165 L C 2.468 179.314 176.870 -0.041 0.000 1.107 165 L CA 1.469 56.288 54.840 -0.036 0.000 0.783 165 L CB -1.365 40.677 42.059 -0.029 0.000 0.919 165 L HN -0.103 nan 8.230 nan 0.000 0.442 166 A N -1.602 121.185 122.820 -0.055 0.000 1.898 166 A HA -0.152 4.162 4.320 -0.011 0.000 0.216 166 A C 2.232 179.787 177.584 -0.050 0.000 1.181 166 A CA 2.057 54.062 52.037 -0.053 0.000 0.620 166 A CB -1.028 17.931 19.000 -0.067 0.000 0.819 166 A HN 0.455 nan 8.150 nan 0.000 0.442 167 T N 0.378 114.893 114.554 -0.064 0.000 2.777 167 T HA 0.008 4.352 4.350 -0.011 0.000 0.266 167 T C 2.212 176.894 174.700 -0.030 0.000 1.040 167 T CA 1.431 63.500 62.100 -0.051 0.000 1.141 167 T CB -0.417 68.415 68.868 -0.061 0.000 0.868 167 T HN 0.576 nan 8.240 nan 0.000 0.444 168 A N 1.897 124.700 122.820 -0.029 0.000 1.902 168 A HA -0.143 4.171 4.320 -0.011 0.000 0.217 168 A C 2.230 179.805 177.584 -0.016 0.000 1.181 168 A CA 1.991 54.017 52.037 -0.019 0.000 0.623 168 A CB -0.568 18.422 19.000 -0.017 0.000 0.818 168 A HN 0.515 nan 8.150 nan 0.000 0.443 169 K N -0.520 119.868 120.400 -0.019 0.000 2.026 169 K HA -0.178 4.136 4.320 -0.011 0.000 0.208 169 K C 1.969 178.561 176.600 -0.013 0.000 1.048 169 K CA 1.754 58.032 56.287 -0.015 0.000 0.929 169 K CB -0.386 32.104 32.500 -0.017 0.000 0.713 169 K HN 0.329 nan 8.250 nan 0.000 0.439 170 L N 1.776 122.989 121.223 -0.016 0.000 2.012 170 L HA -0.153 4.181 4.340 -0.011 0.000 0.210 170 L C 2.116 178.980 176.870 -0.011 0.000 1.073 170 L CA 1.645 56.477 54.840 -0.015 0.000 0.748 170 L CB -0.352 41.699 42.059 -0.014 0.000 0.891 170 L HN 0.290 nan 8.230 nan 0.000 0.431 171 I N -0.383 120.181 120.570 -0.010 0.000 2.226 171 I HA -0.289 3.875 4.170 -0.011 0.000 0.245 171 I C 2.574 178.690 176.117 -0.001 0.000 1.100 171 I CA 1.191 62.487 61.300 -0.006 0.000 1.374 171 I CB -0.648 37.347 38.000 -0.007 0.000 1.057 171 I HN 0.404 nan 8.210 nan 0.000 0.413 172 A N 0.673 123.491 122.820 -0.003 0.000 1.898 172 A HA -0.186 4.128 4.320 -0.011 0.000 0.216 172 A C 2.080 179.666 177.584 0.003 0.000 1.181 172 A CA 1.607 53.642 52.037 -0.003 0.000 0.620 172 A CB -0.583 18.413 19.000 -0.006 0.000 0.819 172 A HN 0.379 nan 8.150 nan 0.000 0.442 173 N N -0.065 118.638 118.700 0.005 0.000 2.223 173 N HA -0.043 4.691 4.740 -0.011 0.000 0.185 173 N C 1.263 176.808 175.510 0.058 0.000 1.016 173 N CA 1.159 54.217 53.050 0.013 0.000 0.863 173 N CB -0.216 38.266 38.487 -0.008 0.000 0.983 173 N HN 0.508 nan 8.380 nan 0.000 0.429 174 L N 0.272 121.538 121.223 0.072 0.000 2.693 174 L HA 0.186 4.519 4.340 -0.011 0.000 0.235 174 L C 1.940 178.900 176.870 0.151 0.000 1.127 174 L CA -0.051 54.900 54.840 0.185 0.000 0.914 174 L CB 0.081 42.194 42.059 0.090 0.000 1.193 174 L HN 0.018 nan 8.230 nan 0.000 0.502 175 K N 1.813 122.244 120.400 0.051 0.000 2.152 175 K HA -0.202 4.111 4.320 -0.011 0.000 0.206 175 K C 1.781 178.375 176.600 -0.010 0.000 1.048 175 K CA 1.706 58.002 56.287 0.015 0.000 0.933 175 K CB 0.145 32.643 32.500 -0.004 0.000 0.721 175 K HN 0.517 nan 8.250 nan 0.000 0.447 176 E N -0.539 119.623 120.200 -0.063 0.000 2.401 176 E HA -0.191 4.153 4.350 -0.011 0.000 0.199 176 E C -0.368 176.060 176.600 -0.288 0.000 1.023 176 E CA 0.691 56.975 56.400 -0.194 0.000 0.859 176 E CB -0.240 29.288 29.700 -0.287 0.000 0.780 176 E HN 0.342 nan 8.360 nan 0.000 0.523 177 Y N 2.313 122.597 120.300 -0.026 0.000 2.751 177 Y HA 0.119 4.663 4.550 -0.010 0.000 0.333 177 Y C 1.428 177.302 175.900 -0.043 0.000 1.122 177 Y CA -0.318 57.773 58.100 -0.015 0.000 1.367 177 Y CB 0.997 39.436 38.460 -0.035 0.000 1.242 177 Y HN 0.086 nan 8.280 nan 0.000 0.505 178 S N -0.185 115.558 115.700 0.071 0.000 2.440 178 S HA -0.173 4.291 4.470 -0.011 0.000 0.238 178 S C 2.051 176.684 174.600 0.055 0.000 1.010 178 S CA 1.127 59.353 58.200 0.042 0.000 0.972 178 S CB -0.344 62.871 63.200 0.025 0.000 0.774 178 S HN 0.776 nan 8.310 nan 0.000 0.501 179 G N 0.334 109.204 108.800 0.117 0.000 2.848 179 G HA2 0.303 4.256 3.960 -0.011 0.000 0.208 179 G HA3 0.303 4.256 3.960 -0.011 0.000 0.208 179 G C 0.116 175.051 174.900 0.059 0.000 1.152 179 G CA 0.045 45.236 45.100 0.152 0.000 0.789 179 G HN 0.513 nan 8.290 nan 0.000 0.531 180 L N 2.022 123.140 121.223 -0.175 0.000 2.325 180 L HA 0.593 4.926 4.340 -0.011 0.000 0.281 180 L C 0.001 176.786 176.870 -0.141 0.000 1.004 180 L CA -0.594 54.040 54.840 -0.343 0.000 0.823 180 L CB 1.899 43.462 42.059 -0.826 0.000 1.236 180 L HN -0.003 nan 8.230 nan 0.000 0.415 181 T N 3.442 117.946 114.554 -0.082 0.000 2.795 181 T HA 0.720 5.063 4.350 -0.011 0.000 0.282 181 T C -0.139 174.537 174.700 -0.041 0.000 0.980 181 T CA -0.433 61.642 62.100 -0.042 0.000 1.012 181 T CB 0.747 69.605 68.868 -0.017 0.000 0.936 181 T HN 0.474 nan 8.240 nan 0.000 0.457 182 I N 3.693 124.245 120.570 -0.031 0.000 2.447 182 I HA 0.502 4.665 4.170 -0.011 0.000 0.287 182 I C 0.057 176.169 176.117 -0.008 0.000 1.023 182 I CA -1.085 60.203 61.300 -0.021 0.000 1.083 182 I CB 1.809 39.794 38.000 -0.025 0.000 1.245 182 I HN 0.751 nan 8.210 nan 0.000 0.434 183 R N 4.270 124.771 120.500 0.000 0.000 2.750 183 R HA 0.752 5.085 4.340 -0.011 0.000 0.281 183 R C -0.760 175.553 176.300 0.021 0.000 0.972 183 R CA -1.061 55.044 56.100 0.008 0.000 0.912 183 R CB 1.906 32.211 30.300 0.008 0.000 1.187 183 R HN 0.476 nan 8.270 nan 0.000 0.464 184 R N 1.965 122.481 120.500 0.026 0.000 2.390 184 R HA 0.501 4.835 4.340 -0.011 0.000 0.291 184 R C -1.152 175.189 176.300 0.068 0.000 1.070 184 R CA 0.204 56.333 56.100 0.048 0.000 1.014 184 R CB 1.176 31.497 30.300 0.036 0.000 1.007 184 R HN 0.826 nan 8.270 nan 0.000 0.466 185 A N 2.436 125.326 122.820 0.116 0.000 2.330 185 A HA 0.399 4.712 4.320 -0.011 0.000 0.329 185 A C 0.476 178.160 177.584 0.167 0.000 1.135 185 A CA -0.238 51.859 52.037 0.100 0.000 0.817 185 A CB 1.390 20.430 19.000 0.067 0.000 1.269 185 A HN 0.962 nan 8.150 nan 0.000 0.469 186 S N -0.275 115.466 115.700 0.069 0.000 2.558 186 S HA 0.276 4.739 4.470 -0.011 0.000 0.217 186 S C 0.600 175.151 174.600 -0.082 0.000 0.975 186 S CA 0.645 58.889 58.200 0.074 0.000 0.912 186 S CB -0.652 62.565 63.200 0.028 0.000 0.776 186 S HN 1.915 nan 8.310 nan 0.000 0.526 187 S N -1.107 114.382 115.700 -0.353 0.000 2.611 187 S HA 0.516 4.980 4.470 -0.011 0.000 0.268 187 S C 0.481 174.615 174.600 -0.776 0.000 1.156 187 S CA -0.350 57.387 58.200 -0.771 0.000 0.817 187 S CB 0.958 63.946 63.200 -0.354 0.000 1.122 187 S HN -0.047 nan 8.310 nan 0.000 0.466 188 V N 1.497 120.961 119.914 -0.750 0.000 2.295 188 V HA -0.074 4.039 4.120 -0.011 0.000 0.246 188 V C 3.096 179.079 176.094 -0.184 0.000 1.049 188 V CA 2.545 64.641 62.300 -0.341 0.000 1.024 188 V CB -1.656 30.061 31.823 -0.178 0.000 0.648 188 V HN 1.050 nan 8.190 nan 0.000 0.447 189 A N -0.360 122.358 122.820 -0.170 0.000 1.908 189 A HA -0.310 4.003 4.320 -0.011 0.000 0.218 189 A C 2.324 179.854 177.584 -0.090 0.000 1.181 189 A CA 2.206 54.180 52.037 -0.105 0.000 0.627 189 A CB -0.540 18.405 19.000 -0.092 0.000 0.818 189 A HN 0.649 nan 8.150 nan 0.000 0.445 190 E N -0.231 119.902 120.200 -0.111 0.000 2.072 190 E HA -0.086 4.257 4.350 -0.011 0.000 0.191 190 E C 2.133 178.701 176.600 -0.052 0.000 0.985 190 E CA 0.922 57.278 56.400 -0.074 0.000 0.801 190 E CB -0.239 29.416 29.700 -0.075 0.000 0.750 190 E HN 0.528 nan 8.360 nan 0.000 0.452 191 A N 0.976 123.759 122.820 -0.062 0.000 1.933 191 A HA -0.129 4.184 4.320 -0.011 0.000 0.218 191 A C 2.325 179.899 177.584 -0.017 0.000 1.175 191 A CA 1.640 53.666 52.037 -0.017 0.000 0.628 191 A CB -0.647 18.364 19.000 0.019 0.000 0.814 191 A HN 0.320 nan 8.150 nan 0.000 0.444 192 V N -2.624 117.272 119.914 -0.029 0.000 3.541 192 V HA 0.151 4.264 4.120 -0.011 0.000 0.267 192 V C 0.838 176.920 176.094 -0.021 0.000 1.213 192 V CA 0.822 63.108 62.300 -0.023 0.000 1.149 192 V CB -1.029 30.779 31.823 -0.026 0.000 0.822 192 V HN 0.303 nan 8.190 nan 0.000 0.462 193 K N 2.483 122.869 120.400 -0.024 0.000 2.436 193 K HA 0.385 4.699 4.320 -0.011 0.000 0.282 193 K C 1.219 177.813 176.600 -0.011 0.000 1.044 193 K CA 0.966 57.241 56.287 -0.019 0.000 1.028 193 K CB -0.269 32.218 32.500 -0.021 0.000 0.919 193 K HN 0.897 nan 8.250 nan 0.000 0.474 194 G N 2.431 111.226 108.800 -0.007 0.000 2.153 194 G HA2 -0.255 3.699 3.960 -0.011 0.000 0.252 194 G HA3 -0.255 3.699 3.960 -0.011 0.000 0.252 194 G C 0.084 174.984 174.900 0.001 0.000 0.994 194 G CA 0.375 45.474 45.100 -0.002 0.000 0.698 194 G HN 0.989 nan 8.290 nan 0.000 0.521 195 V N -3.025 116.888 119.914 -0.002 0.000 2.785 195 V HA 0.687 4.800 4.120 -0.011 0.000 0.300 195 V C 1.027 177.126 176.094 0.008 0.000 1.062 195 V CA 0.130 62.429 62.300 -0.001 0.000 1.029 195 V CB 1.605 33.421 31.823 -0.013 0.000 1.024 195 V HN 0.037 nan 8.190 nan 0.000 0.477 196 D N 1.799 122.207 120.400 0.014 0.000 2.240 196 D HA 0.252 4.886 4.640 -0.011 0.000 0.206 196 D C 0.453 176.782 176.300 0.048 0.000 0.963 196 D CA 1.330 55.350 54.000 0.033 0.000 0.863 196 D CB 0.628 41.452 40.800 0.039 0.000 0.973 196 D HN 0.564 nan 8.370 nan 0.000 0.501 197 I N 0.989 121.566 120.570 0.012 0.000 2.619 197 I HA 0.312 4.476 4.170 -0.011 0.000 0.292 197 I C -0.777 175.293 176.117 -0.078 0.000 1.100 197 I CA -0.686 60.609 61.300 -0.009 0.000 1.043 197 I CB 3.027 40.997 38.000 -0.050 0.000 1.239 197 I HN -0.338 nan 8.210 nan 0.000 0.420 198 I N 4.430 124.951 120.570 -0.081 0.000 2.382 198 I HA 0.325 4.489 4.170 -0.011 0.000 0.286 198 I C -0.453 175.602 176.117 -0.103 0.000 1.002 198 I CA -0.262 60.989 61.300 -0.081 0.000 1.135 198 I CB 1.946 39.918 38.000 -0.047 0.000 1.288 198 I HN 0.479 nan 8.210 nan 0.000 0.448 199 T N 3.895 118.382 114.554 -0.112 0.000 2.770 199 T HA 0.397 4.741 4.350 -0.011 0.000 0.283 199 T C 0.000 174.691 174.700 -0.015 0.000 0.988 199 T CA -0.514 61.539 62.100 -0.078 0.000 0.957 199 T CB 1.140 69.926 68.868 -0.136 0.000 0.930 199 T HN 0.662 nan 8.240 nan 0.000 0.443 200 T N 0.130 114.692 114.554 0.012 0.000 2.770 200 T HA 0.581 4.924 4.350 -0.011 0.000 0.283 200 T C 0.193 174.918 174.700 0.041 0.000 0.988 200 T CA -0.835 61.281 62.100 0.028 0.000 0.957 200 T CB 0.918 69.800 68.868 0.025 0.000 0.930 200 T HN 0.418 nan 8.240 nan 0.000 0.443 201 V N 0.008 119.949 119.914 0.045 0.000 2.656 201 V HA 0.445 4.558 4.120 -0.011 0.000 0.312 201 V C 0.393 176.510 176.094 0.038 0.000 1.181 201 V CA -0.581 61.749 62.300 0.050 0.000 1.250 201 V CB -0.876 30.988 31.823 0.069 0.000 1.468 201 V HN 1.084 nan 8.190 nan 0.000 0.651 202 T N -0.791 113.783 114.554 0.033 0.000 2.913 202 T HA 0.821 5.165 4.350 -0.011 0.000 0.287 202 T C 0.077 174.788 174.700 0.019 0.000 1.008 202 T CA 0.176 62.291 62.100 0.025 0.000 1.067 202 T CB 2.033 70.921 68.868 0.033 0.000 0.996 202 T HN 1.376 nan 8.240 nan 0.000 0.513 203 A N 1.993 124.820 122.820 0.013 0.000 2.310 203 A HA 0.640 4.954 4.320 -0.011 0.000 0.304 203 A C -0.720 176.866 177.584 0.003 0.000 1.231 203 A CA -0.627 51.416 52.037 0.009 0.000 0.799 203 A CB 0.571 19.580 19.000 0.014 0.000 1.162 203 A HN 0.869 nan 8.150 nan 0.000 0.486 204 D N 1.942 122.338 120.400 -0.006 0.000 2.548 204 D HA 0.085 4.719 4.640 -0.011 0.000 0.214 204 D C -0.727 175.550 176.300 -0.039 0.000 1.345 204 D CA -0.308 53.683 54.000 -0.014 0.000 0.945 204 D CB 1.079 41.876 40.800 -0.004 0.000 1.499 204 D HN 0.403 nan 8.370 nan 0.000 0.579 205 K N 2.414 122.784 120.400 -0.050 0.000 2.199 205 K HA 0.547 4.861 4.320 -0.011 0.000 0.226 205 K C -0.867 175.660 176.600 -0.121 0.000 1.237 205 K CA 0.063 56.300 56.287 -0.084 0.000 1.170 205 K CB -0.377 32.075 32.500 -0.079 0.000 1.418 205 K HN 0.434 nan 8.250 nan 0.000 0.255 206 A N 1.826 124.557 122.820 -0.149 0.000 2.544 206 A HA 0.304 4.617 4.320 -0.011 0.000 0.291 206 A C -1.889 175.581 177.584 -0.191 0.000 1.055 206 A CA -0.908 51.013 52.037 -0.193 0.000 0.651 206 A CB 0.253 19.208 19.000 -0.075 0.000 1.296 206 A HN 0.316 nan 8.150 nan 0.000 0.431 207 Y N 0.422 120.702 120.300 -0.033 0.000 2.465 207 Y HA 0.492 5.036 4.550 -0.011 0.000 0.331 207 Y C 0.893 176.773 175.900 -0.033 0.000 1.102 207 Y CA 1.085 59.160 58.100 -0.042 0.000 1.358 207 Y CB 0.864 39.290 38.460 -0.056 0.000 1.213 207 Y HN 1.005 nan 8.280 nan 0.000 0.525 208 A N 1.457 124.350 122.820 0.123 0.000 2.475 208 A HA 0.694 5.007 4.320 -0.011 0.000 0.301 208 A C -0.432 177.187 177.584 0.058 0.000 1.059 208 A CA -0.761 51.319 52.037 0.072 0.000 0.710 208 A CB 1.003 20.032 19.000 0.048 0.000 1.288 208 A HN 0.682 nan 8.150 nan 0.000 0.408 209 T N 0.737 115.322 114.554 0.052 0.000 3.378 209 T HA 0.350 4.694 4.350 -0.011 0.000 0.359 209 T C 0.830 175.564 174.700 0.058 0.000 1.815 209 T CA -0.367 61.770 62.100 0.062 0.000 1.509 209 T CB -0.517 68.404 68.868 0.089 0.000 1.049 209 T HN 0.382 nan 8.240 nan 0.000 0.705 210 I N 1.155 121.755 120.570 0.051 0.000 2.226 210 I HA 0.036 4.199 4.170 -0.011 0.000 0.245 210 I C 0.914 177.050 176.117 0.032 0.000 1.100 210 I CA 0.852 62.180 61.300 0.046 0.000 1.374 210 I CB -0.471 37.559 38.000 0.051 0.000 1.057 210 I HN 0.505 nan 8.210 nan 0.000 0.413 211 I N 1.691 122.282 120.570 0.035 0.000 2.378 211 I HA 0.213 4.377 4.170 -0.011 0.000 0.291 211 I C 0.408 176.548 176.117 0.037 0.000 0.992 211 I CA -0.240 61.073 61.300 0.022 0.000 1.154 211 I CB 1.151 39.160 38.000 0.016 0.000 1.315 211 I HN 0.099 nan 8.210 nan 0.000 0.448 212 T N 2.941 117.498 114.554 0.005 0.000 2.940 212 T HA 0.495 4.839 4.350 -0.011 0.000 0.288 212 T C -1.989 172.664 174.700 -0.079 0.000 1.033 212 T CA -1.880 60.201 62.100 -0.032 0.000 1.033 212 T CB 1.951 70.791 68.868 -0.046 0.000 1.079 212 T HN 0.224 nan 8.240 nan 0.000 0.496 213 P HA -0.117 nan 4.420 nan 0.000 0.217 213 P C 0.632 177.882 177.300 -0.084 0.000 1.151 213 P CA 1.239 64.262 63.100 -0.128 0.000 0.849 213 P CB -0.126 31.454 31.700 -0.200 0.000 0.787 217 E N 2.050 122.252 120.200 0.004 0.000 2.288 217 E HA 0.544 4.888 4.350 -0.011 0.000 0.268 217 E C -2.513 174.097 176.600 0.017 0.000 0.885 217 E CA -1.886 54.517 56.400 0.006 0.000 0.767 217 E CB 2.282 31.985 29.700 0.005 0.000 1.220 217 E HN 0.306 nan 8.360 nan 0.000 0.427 218 P HA 0.152 nan 4.420 nan 0.000 0.265 218 P C -0.078 177.241 177.300 0.031 0.000 1.193 218 P CA 0.634 63.748 63.100 0.024 0.000 0.765 218 P CB 0.432 32.143 31.700 0.018 0.000 0.823 222 L N 4.820 125.757 121.223 -0.477 0.000 2.287 222 L HA 0.355 4.688 4.340 -0.011 0.000 0.287 222 L C 0.474 177.118 176.870 -0.378 0.000 1.022 222 L CA -0.118 54.537 54.840 -0.309 0.000 0.814 222 L CB 1.348 43.342 42.059 -0.109 0.000 1.217 222 L HN 0.745 nan 8.230 nan 0.000 0.420 223 N N 3.057 121.652 118.700 -0.176 0.000 2.949 223 N HA 0.367 5.101 4.740 -0.011 0.000 0.243 223 N C -0.642 174.908 175.510 0.068 0.000 1.113 223 N CA -0.367 52.731 53.050 0.081 0.000 0.980 223 N CB 0.709 39.309 38.487 0.189 0.000 1.256 223 N HN 0.724 nan 8.380 nan 0.000 0.508 224 A N 3.249 126.090 122.820 0.034 0.000 2.527 224 A HA 0.279 4.593 4.320 -0.011 0.000 0.313 224 A C 0.871 178.449 177.584 -0.011 0.000 1.410 224 A CA -0.449 51.590 52.037 0.003 0.000 1.060 224 A CB 0.385 19.376 19.000 -0.016 0.000 1.137 224 A HN 0.492 nan 8.150 nan 0.000 0.542 225 V N 2.980 122.911 119.914 0.029 0.000 2.922 225 V HA 0.021 4.135 4.120 -0.011 0.000 0.242 225 V C 2.613 178.722 176.094 0.026 0.000 1.094 225 V CA 1.597 63.918 62.300 0.035 0.000 1.106 225 V CB -0.690 31.190 31.823 0.096 0.000 0.799 225 V HN 0.831 nan 8.190 nan 0.000 0.474 226 G N 0.915 109.732 108.800 0.028 0.000 2.491 226 G HA2 -0.127 3.826 3.960 -0.011 0.000 0.218 226 G HA3 -0.127 3.826 3.960 -0.011 0.000 0.218 226 G C 0.982 175.888 174.900 0.011 0.000 1.180 226 G CA 0.869 45.983 45.100 0.023 0.000 0.774 226 G HN 0.635 nan 8.290 nan 0.000 0.562 227 G N 0.360 109.162 108.800 0.003 0.000 2.378 227 G HA2 0.407 4.360 3.960 -0.011 0.000 0.255 227 G HA3 0.407 4.360 3.960 -0.011 0.000 0.255 227 G C -0.079 174.818 174.900 -0.004 0.000 1.270 227 G CA 0.467 45.564 45.100 -0.005 0.000 0.876 227 G HN 0.381 nan 8.290 nan 0.000 0.521 228 D N -1.283 119.116 120.400 -0.002 0.000 2.848 228 D HA 0.131 4.765 4.640 -0.011 0.000 0.303 228 D C 0.221 176.537 176.300 0.026 0.000 1.665 228 D CA -0.175 53.833 54.000 0.013 0.000 0.807 228 D CB -0.817 39.994 40.800 0.018 0.000 1.288 228 D HN 0.697 nan 8.370 nan 0.000 0.441 229 C N -2.097 117.215 119.300 0.019 0.000 3.312 229 C HA 0.776 5.229 4.460 -0.011 0.000 0.332 229 C C -2.904 172.087 174.990 0.001 0.000 1.340 229 C CA -1.623 57.427 59.018 0.053 0.000 1.265 229 C CB 1.653 29.466 27.740 0.120 0.000 1.563 229 C HN -0.000 nan 8.230 nan 0.000 0.471 230 P HA 0.329 nan 4.420 nan 0.000 0.264 230 P C 0.948 178.123 177.300 -0.208 0.000 1.193 230 P CA 2.388 65.442 63.100 -0.076 0.000 0.763 230 P CB 0.371 32.018 31.700 -0.087 0.000 0.810 231 G N 2.117 110.729 108.800 -0.313 0.000 2.143 231 G HA2 -0.261 3.693 3.960 -0.011 0.000 0.249 231 G HA3 -0.261 3.693 3.960 -0.011 0.000 0.249 231 G C 0.093 174.500 174.900 -0.821 0.000 0.981 231 G CA 0.301 44.876 45.100 -0.876 0.000 0.665 231 G HN 0.728 nan 8.290 nan 0.000 0.528 232 K N 1.014 121.171 120.400 -0.406 0.000 2.621 232 K HA 0.566 4.880 4.320 -0.011 0.000 0.233 232 K C 0.034 176.578 176.600 -0.094 0.000 0.972 232 K CA 0.104 56.256 56.287 -0.225 0.000 0.988 232 K CB 0.833 33.256 32.500 -0.128 0.000 1.187 232 K HN 0.377 nan 8.250 nan 0.000 0.471 233 T N -0.609 113.924 114.554 -0.035 0.000 2.887 233 T HA 0.430 4.774 4.350 -0.011 0.000 0.292 233 T C 0.318 175.040 174.700 0.036 0.000 1.087 233 T CA -0.733 61.389 62.100 0.037 0.000 1.009 233 T CB 1.823 70.762 68.868 0.118 0.000 1.203 233 T HN 0.500 nan 8.240 nan 0.000 0.518 234 E N -0.311 119.908 120.200 0.031 0.000 2.536 234 E HA 0.312 4.656 4.350 -0.011 0.000 0.220 234 E C -0.142 176.479 176.600 0.035 0.000 0.876 234 E CA -0.066 56.353 56.400 0.032 0.000 1.190 234 E CB 0.664 30.378 29.700 0.025 0.000 1.191 234 E HN 0.480 nan 8.360 nan 0.000 0.557 235 L N 1.724 122.964 121.223 0.028 0.000 2.325 235 L HA 0.354 4.687 4.340 -0.011 0.000 0.278 235 L C 0.242 177.137 176.870 0.042 0.000 1.023 235 L CA -1.007 53.855 54.840 0.036 0.000 0.811 235 L CB 1.239 43.310 42.059 0.019 0.000 1.249 235 L HN 0.162 nan 8.230 nan 0.000 0.431 236 H N 1.815 120.868 119.070 -0.027 0.000 2.732 236 H HA 0.096 4.645 4.556 -0.011 0.000 0.351 236 H C 0.710 175.998 175.328 -0.068 0.000 1.090 236 H CA 0.464 56.487 56.048 -0.042 0.000 1.431 236 H CB 1.843 31.583 29.762 -0.037 0.000 1.447 236 H HN 0.822 nan 8.280 nan 0.000 0.582 237 A N 4.470 127.218 122.820 -0.120 0.000 1.958 237 A HA -0.220 4.093 4.320 -0.011 0.000 0.221 237 A C 1.894 179.509 177.584 0.051 0.000 1.178 237 A CA 1.894 53.886 52.037 -0.076 0.000 0.642 237 A CB -0.191 18.697 19.000 -0.186 0.000 0.816 237 A HN 0.804 nan 8.150 nan 0.000 0.453 238 D N -0.542 120.052 120.400 0.324 0.000 2.310 238 D HA -0.033 4.600 4.640 -0.011 0.000 0.212 238 D C 1.924 178.242 176.300 0.030 0.000 0.965 238 D CA 0.906 54.967 54.000 0.101 0.000 0.879 238 D CB -0.168 40.632 40.800 0.001 0.000 0.921 238 D HN 0.273 nan 8.370 nan 0.000 0.510 239 V N 0.977 120.921 119.914 0.050 0.000 2.358 239 V HA -0.202 3.912 4.120 -0.011 0.000 0.246 239 V C 2.578 178.684 176.094 0.020 0.000 1.047 239 V CA 1.073 63.386 62.300 0.021 0.000 1.035 239 V CB -0.347 31.494 31.823 0.030 0.000 0.658 239 V HN 0.204 nan 8.190 nan 0.000 0.452 240 L N -0.511 120.703 121.223 -0.016 0.000 2.093 240 L HA -0.138 4.195 4.340 -0.011 0.000 0.208 240 L C 2.677 179.580 176.870 0.056 0.000 1.085 240 L CA 1.523 56.343 54.840 -0.033 0.000 0.755 240 L CB -0.620 41.300 42.059 -0.232 0.000 0.904 240 L HN 0.220 nan 8.230 nan 0.000 0.435 241 R N 0.016 120.513 120.500 -0.006 0.000 2.237 241 R HA -0.058 4.276 4.340 -0.011 0.000 0.219 241 R C 1.048 177.430 176.300 0.136 0.000 1.080 241 R CA 0.672 56.851 56.100 0.132 0.000 0.995 241 R CB -0.263 30.071 30.300 0.057 0.000 0.875 241 R HN 0.423 nan 8.270 nan 0.000 0.462 242 N N -0.000 118.750 118.700 0.084 0.000 2.251 242 N HA 0.168 4.901 4.740 -0.011 0.000 0.217 242 N C -0.655 174.899 175.510 0.072 0.000 1.124 242 N CA 0.109 53.197 53.050 0.063 0.000 0.843 242 N CB 1.320 39.825 38.487 0.031 0.000 1.024 242 N HN 0.107 nan 8.380 nan 0.000 0.501 243 A N 0.319 123.201 122.820 0.103 0.000 2.569 243 A HA 0.568 4.882 4.320 -0.011 0.000 0.290 243 A C -0.688 176.947 177.584 0.086 0.000 1.136 243 A CA -0.723 51.375 52.037 0.101 0.000 0.710 243 A CB 1.815 20.880 19.000 0.109 0.000 1.303 243 A HN 0.168 nan 8.150 nan 0.000 0.413 244 R N 0.736 121.271 120.500 0.060 0.000 2.207 244 R HA 0.562 4.895 4.340 -0.011 0.000 0.334 244 R C -1.456 174.730 176.300 -0.191 0.000 1.013 244 R CA -0.201 55.839 56.100 -0.100 0.000 0.858 244 R CB 0.692 30.963 30.300 -0.048 0.000 1.094 244 R HN 0.486 nan 8.270 nan 0.000 0.457 245 V N 6.152 125.897 119.914 -0.282 0.000 2.439 245 V HA 0.417 4.531 4.120 -0.011 0.000 0.282 245 V C -0.512 175.321 176.094 -0.434 0.000 1.039 245 V CA -0.426 61.779 62.300 -0.157 0.000 0.913 245 V CB 1.057 32.952 31.823 0.121 0.000 0.983 245 V HN 0.572 nan 8.190 nan 0.000 0.460 246 F N 3.890 123.949 119.950 0.181 0.000 2.508 246 F HA 0.787 5.308 4.527 -0.009 0.000 0.325 246 F C 0.193 176.151 175.800 0.263 0.000 1.090 246 F CA -0.781 57.341 58.000 0.204 0.000 0.945 246 F CB 2.064 41.210 39.000 0.245 0.000 1.156 246 F HN 0.429 nan 8.300 nan 0.000 0.463 247 V N -0.684 119.444 119.914 0.357 0.000 3.141 247 V HA 0.626 4.739 4.120 -0.011 0.000 0.312 247 V C -0.023 176.272 176.094 0.334 0.000 1.157 247 V CA -0.757 61.702 62.300 0.264 0.000 1.041 247 V CB 1.851 33.744 31.823 0.117 0.000 1.071 247 V HN 0.796 nan 8.190 nan 0.000 0.441 248 E N 0.154 120.535 120.200 0.302 0.000 2.081 248 E HA 0.147 4.491 4.350 -0.011 0.000 0.213 248 E C -0.601 176.120 176.600 0.201 0.000 0.921 248 E CA 0.688 57.315 56.400 0.378 0.000 0.936 248 E CB 0.041 30.008 29.700 0.446 0.000 0.981 248 E HN 0.722 nan 8.360 nan 0.000 0.502 249 Y N 2.220 122.450 120.300 -0.116 0.000 2.593 249 Y HA 0.094 4.637 4.550 -0.012 0.000 0.331 249 Y C 0.949 176.819 175.900 -0.050 0.000 0.986 249 Y CA -0.772 57.205 58.100 -0.204 0.000 1.262 249 Y CB 0.501 38.343 38.460 -1.030 0.000 1.098 249 Y HN 0.215 nan 8.280 nan 0.000 0.506 250 E N 5.597 125.675 120.200 -0.203 0.000 2.108 250 E HA -0.220 4.123 4.350 -0.011 0.000 0.203 250 E C -1.077 175.357 176.600 -0.277 0.000 1.022 250 E CA 2.205 58.491 56.400 -0.190 0.000 0.823 250 E CB -0.782 28.849 29.700 -0.115 0.000 0.744 250 E HN 0.577 nan 8.360 nan 0.000 0.456 251 P HA -0.151 nan 4.420 nan 0.000 0.216 251 P C 1.489 178.701 177.300 -0.147 0.000 1.153 251 P CA 1.830 64.721 63.100 -0.348 0.000 0.858 251 P CB -0.192 31.216 31.700 -0.487 0.000 0.789 252 Q N -1.093 118.648 119.800 -0.099 0.000 2.096 252 Q HA -0.090 4.244 4.340 -0.011 0.000 0.197 252 Q C 1.715 177.754 176.000 0.064 0.000 0.964 252 Q CA 1.685 57.553 55.803 0.109 0.000 0.838 252 Q CB -0.464 28.467 28.738 0.322 0.000 0.906 252 Q HN 0.130 nan 8.270 nan 0.000 0.444 253 T N 1.009 115.580 114.554 0.029 0.000 2.915 253 T HA -0.048 4.296 4.350 -0.011 0.000 0.269 253 T C 1.636 176.347 174.700 0.017 0.000 1.071 253 T CA 0.558 62.675 62.100 0.029 0.000 1.132 253 T CB -0.050 68.832 68.868 0.023 0.000 0.878 253 T HN 0.192 nan 8.240 nan 0.000 0.479 254 R N 0.725 121.226 120.500 0.001 0.000 2.120 254 R HA 0.087 4.420 4.340 -0.011 0.000 0.234 254 R C 2.167 178.477 176.300 0.018 0.000 1.123 254 R CA 0.968 57.073 56.100 0.009 0.000 0.975 254 R CB -0.551 29.747 30.300 -0.005 0.000 0.866 254 R HN 0.474 nan 8.270 nan 0.000 0.446 255 I N -0.215 120.370 120.570 0.025 0.000 2.731 255 I HA -0.095 4.069 4.170 -0.011 0.000 0.260 255 I C 1.289 177.430 176.117 0.040 0.000 1.138 255 I CA 0.827 62.148 61.300 0.034 0.000 1.461 255 I CB 0.032 38.059 38.000 0.045 0.000 1.128 255 I HN 0.099 nan 8.210 nan 0.000 0.438 256 E N 0.803 121.031 120.200 0.046 0.000 2.447 256 E HA 0.170 4.513 4.350 -0.011 0.000 0.204 256 E C 1.181 177.798 176.600 0.028 0.000 0.977 256 E CA -0.043 56.383 56.400 0.044 0.000 0.950 256 E CB 0.303 30.041 29.700 0.064 0.000 0.975 256 E HN 0.368 nan 8.360 nan 0.000 0.496 257 G N 1.007 109.820 108.800 0.022 0.000 2.563 257 G HA2 -0.005 3.949 3.960 -0.011 0.000 0.283 257 G HA3 -0.005 3.949 3.960 -0.011 0.000 0.283 257 G C 0.625 175.527 174.900 0.004 0.000 1.309 257 G CA -0.400 44.703 45.100 0.005 0.000 1.022 257 G HN -0.115 nan 8.290 nan 0.000 0.501 258 E N -0.278 119.916 120.200 -0.010 0.000 2.160 258 E HA -0.178 4.166 4.350 -0.011 0.000 0.195 258 E C 2.414 178.986 176.600 -0.046 0.000 0.991 258 E CA 0.963 57.352 56.400 -0.018 0.000 0.810 258 E CB -0.259 29.427 29.700 -0.025 0.000 0.742 258 E HN 0.659 nan 8.360 nan 0.000 0.466 259 I N 0.061 120.607 120.570 -0.041 0.000 3.241 259 I HA -0.171 3.992 4.170 -0.011 0.000 0.280 259 I C 2.153 178.239 176.117 -0.051 0.000 1.320 259 I CA 0.749 62.006 61.300 -0.071 0.000 1.413 259 I CB -0.636 37.378 38.000 0.023 0.000 1.060 259 I HN -0.020 nan 8.210 nan 0.000 0.500 260 Q N 1.528 121.317 119.800 -0.018 0.000 2.364 260 Q HA -0.180 4.154 4.340 -0.011 0.000 0.207 260 Q C 1.564 177.549 176.000 -0.025 0.000 0.970 260 Q CA 1.103 56.907 55.803 0.003 0.000 0.888 260 Q CB -0.431 28.333 28.738 0.044 0.000 0.951 260 Q HN 0.695 nan 8.270 nan 0.000 0.469 261 Q N 0.395 120.153 119.800 -0.069 0.000 2.403 261 Q HA 0.239 4.572 4.340 -0.011 0.000 0.203 261 Q C 0.059 175.963 176.000 -0.159 0.000 0.932 261 Q CA 0.127 55.852 55.803 -0.129 0.000 0.945 261 Q CB 0.396 29.038 28.738 -0.161 0.000 1.045 261 Q HN 0.359 nan 8.270 nan 0.000 0.511 262 L N 0.346 121.471 121.223 -0.163 0.000 2.304 262 L HA 0.500 4.833 4.340 -0.011 0.000 0.268 262 L C -2.233 174.601 176.870 -0.060 0.000 1.010 262 L CA -2.643 52.090 54.840 -0.179 0.000 0.813 262 L CB 0.733 42.542 42.059 -0.416 0.000 1.315 262 L HN -0.211 nan 8.230 nan 0.000 0.445 263 P HA 0.003 nan 4.420 nan 0.000 0.267 263 P C 0.097 177.437 177.300 0.067 0.000 1.200 263 P CA -0.013 63.107 63.100 0.033 0.000 0.772 263 P CB 0.718 32.450 31.700 0.054 0.000 0.855 264 A N 2.946 125.791 122.820 0.042 0.000 2.139 264 A HA -0.191 4.122 4.320 -0.011 0.000 0.221 264 A C 1.449 179.065 177.584 0.054 0.000 1.159 264 A CA 1.929 53.991 52.037 0.042 0.000 0.662 264 A CB -0.899 18.113 19.000 0.021 0.000 0.796 264 A HN 0.686 nan 8.150 nan 0.000 0.463 265 D N -1.968 118.469 120.400 0.061 0.000 2.340 265 D HA 0.030 4.664 4.640 -0.011 0.000 0.217 265 D C 0.261 176.592 176.300 0.053 0.000 1.081 265 D CA -0.633 53.391 54.000 0.040 0.000 0.842 265 D CB -0.633 40.178 40.800 0.019 0.000 0.934 265 D HN 0.265 nan 8.370 nan 0.000 0.511 266 F N 4.012 123.942 119.950 -0.033 0.000 2.571 266 F HA 0.197 4.718 4.527 -0.011 0.000 0.384 266 F C -1.909 173.861 175.800 -0.050 0.000 1.058 266 F CA -2.183 55.794 58.000 -0.039 0.000 1.200 266 F CB 0.379 39.357 39.000 -0.037 0.000 1.077 266 F HN -0.158 nan 8.300 nan 0.000 0.558 267 P HA 0.184 nan 4.420 nan 0.000 0.271 267 P C -1.103 175.855 177.300 -0.569 0.000 1.220 267 P CA 0.022 62.802 63.100 -0.534 0.000 0.768 267 P CB 1.273 32.693 31.700 -0.467 0.000 0.848 268 V N 1.420 121.163 119.914 -0.285 0.000 3.102 268 V HA 0.678 4.791 4.120 -0.011 0.000 0.312 268 V C -0.600 175.362 176.094 -0.219 0.000 1.135 268 V CA -1.048 61.123 62.300 -0.215 0.000 1.022 268 V CB 2.112 33.904 31.823 -0.052 0.000 1.056 268 V HN 0.241 nan 8.190 nan 0.000 0.436 269 V N 1.398 121.154 119.914 -0.264 0.000 2.495 269 V HA 0.460 4.574 4.120 -0.011 0.000 0.298 269 V C -0.690 175.389 176.094 -0.024 0.000 1.031 269 V CA -0.440 61.746 62.300 -0.189 0.000 0.871 269 V CB 1.526 33.172 31.823 -0.295 0.000 0.988 269 V HN 0.975 nan 8.190 nan 0.000 0.432 270 D N 3.404 123.753 120.400 -0.085 0.000 2.343 270 D HA 0.110 4.743 4.640 -0.011 0.000 0.255 270 D C 0.925 177.149 176.300 -0.126 0.000 1.187 270 D CA -0.252 53.680 54.000 -0.114 0.000 0.875 270 D CB 2.088 42.725 40.800 -0.272 0.000 1.136 270 D HN 0.398 nan 8.370 nan 0.000 0.469 271 L N 5.104 126.369 121.223 0.069 0.000 2.079 271 L HA -0.144 4.190 4.340 -0.011 0.000 0.210 271 L C 2.196 179.071 176.870 0.008 0.000 1.081 271 L CA 1.456 56.348 54.840 0.087 0.000 0.752 271 L CB -0.591 41.586 42.059 0.197 0.000 0.896 271 L HN 0.651 nan 8.230 nan 0.000 0.433 272 W N -0.057 121.157 121.300 -0.143 0.000 2.374 272 W HA -0.197 4.459 4.660 -0.008 0.000 0.288 272 W C 1.971 178.449 176.519 -0.068 0.000 1.218 272 W CA 0.963 58.245 57.345 -0.105 0.000 1.245 272 W CB -1.195 27.994 29.460 -0.451 0.000 1.126 272 W HN 0.169 nan 8.180 nan 0.000 0.545 273 R N 0.835 120.716 120.500 -1.032 0.000 2.092 273 R HA -0.077 4.257 4.340 -0.011 0.000 0.231 273 R C 2.414 178.498 176.300 -0.362 0.000 1.119 273 R CA 1.712 57.263 56.100 -0.916 0.000 0.970 273 R CB -0.596 29.132 30.300 -0.952 0.000 0.864 273 R HN 0.090 nan 8.270 nan 0.000 0.440 274 V N 1.521 121.292 119.914 -0.238 0.000 2.358 274 V HA -0.195 3.919 4.120 -0.011 0.000 0.246 274 V C 2.231 178.259 176.094 -0.109 0.000 1.047 274 V CA 1.541 63.758 62.300 -0.138 0.000 1.035 274 V CB -0.384 31.359 31.823 -0.134 0.000 0.658 274 V HN 0.279 nan 8.190 nan 0.000 0.452 275 L N -0.472 120.708 121.223 -0.071 0.000 2.191 275 L HA -0.127 4.207 4.340 -0.011 0.000 0.212 275 L C 2.497 179.379 176.870 0.020 0.000 1.103 275 L CA 1.404 56.233 54.840 -0.019 0.000 0.769 275 L CB -0.499 41.592 42.059 0.053 0.000 0.908 275 L HN 0.246 nan 8.230 nan 0.000 0.438 276 R N -0.073 120.442 120.500 0.026 0.000 2.310 276 R HA 0.110 4.444 4.340 -0.011 0.000 0.202 276 R C 1.225 177.524 176.300 -0.002 0.000 0.933 276 R CA 0.543 56.673 56.100 0.050 0.000 1.054 276 R CB 0.166 30.526 30.300 0.101 0.000 0.985 276 R HN 0.403 nan 8.270 nan 0.000 0.489 277 G N 1.755 110.531 108.800 -0.040 0.000 2.198 277 G HA2 -0.303 3.651 3.960 -0.011 0.000 0.260 277 G HA3 -0.303 3.651 3.960 -0.011 0.000 0.260 277 G C 0.376 175.245 174.900 -0.051 0.000 1.025 277 G CA 0.594 45.667 45.100 -0.044 0.000 0.769 277 G HN 0.487 nan 8.290 nan 0.000 0.507 278 E N -0.867 119.283 120.200 -0.084 0.000 2.415 278 E HA 0.144 4.487 4.350 -0.011 0.000 0.197 278 E C 0.630 177.164 176.600 -0.109 0.000 1.007 278 E CA 0.822 57.167 56.400 -0.091 0.000 0.890 278 E CB 0.590 30.221 29.700 -0.116 0.000 0.891 278 E HN 0.416 nan 8.360 nan 0.000 0.496 279 T N 0.803 115.284 114.554 -0.122 0.000 2.909 279 T HA 0.203 4.547 4.350 -0.011 0.000 0.299 279 T C -0.727 173.944 174.700 -0.049 0.000 1.073 279 T CA -0.781 61.260 62.100 -0.099 0.000 0.999 279 T CB 2.342 71.123 68.868 -0.144 0.000 1.098 279 T HN -0.058 nan 8.240 nan 0.000 0.477 280 E N 0.787 120.978 120.200 -0.016 0.000 2.392 280 E HA 0.375 4.718 4.350 -0.011 0.000 0.264 280 E C 0.779 177.442 176.600 0.104 0.000 1.024 280 E CA -0.250 56.162 56.400 0.020 0.000 0.903 280 E CB 0.867 30.580 29.700 0.022 0.000 0.963 280 E HN 0.720 nan 8.360 nan 0.000 0.432 281 G N 2.750 111.588 108.800 0.062 0.000 3.226 281 G HA2 0.021 3.974 3.960 -0.011 0.000 0.190 281 G HA3 0.021 3.974 3.960 -0.011 0.000 0.190 281 G C -0.114 174.886 174.900 0.167 0.000 1.988 281 G CA -0.388 44.736 45.100 0.040 0.000 0.859 281 G HN 0.490 nan 8.290 nan 0.000 0.631 282 R N 0.881 121.387 120.500 0.010 0.000 2.401 282 R HA 0.197 4.530 4.340 -0.011 0.000 0.299 282 R C 0.834 177.168 176.300 0.058 0.000 1.064 282 R CA 0.285 56.426 56.100 0.068 0.000 1.000 282 R CB 0.459 30.756 30.300 -0.004 0.000 0.973 282 R HN 0.494 nan 8.270 nan 0.000 0.438 283 Q N 1.579 121.424 119.800 0.076 0.000 2.384 283 Q HA 0.095 4.428 4.340 -0.011 0.000 0.207 283 Q C -0.230 175.787 176.000 0.028 0.000 0.904 283 Q CA 0.332 56.161 55.803 0.043 0.000 0.933 283 Q CB 0.843 29.605 28.738 0.041 0.000 1.077 283 Q HN 0.772 nan 8.270 nan 0.000 0.522 284 S N -1.746 113.974 115.700 0.033 0.000 2.611 284 S HA 0.191 4.655 4.470 -0.011 0.000 0.268 284 S C -0.530 174.086 174.600 0.027 0.000 1.156 284 S CA -0.833 57.382 58.200 0.024 0.000 0.817 284 S CB 0.992 64.205 63.200 0.022 0.000 1.122 284 S HN -0.108 nan 8.310 nan 0.000 0.466 285 D N 1.279 121.691 120.400 0.020 0.000 2.277 285 D HA 0.014 4.647 4.640 -0.011 0.000 0.208 285 D C 1.882 178.199 176.300 0.028 0.000 0.962 285 D CA 1.659 55.672 54.000 0.021 0.000 0.865 285 D CB -0.011 40.797 40.800 0.014 0.000 0.939 285 D HN 0.639 nan 8.370 nan 0.000 0.510 286 S N -0.687 115.030 115.700 0.027 0.000 2.524 286 S HA -0.021 4.443 4.470 -0.011 0.000 0.216 286 S C 1.019 175.642 174.600 0.039 0.000 0.987 286 S CA -0.273 57.944 58.200 0.029 0.000 0.909 286 S CB 0.218 63.431 63.200 0.021 0.000 0.781 286 S HN 0.144 nan 8.310 nan 0.000 0.521 287 Q N 1.167 120.997 119.800 0.049 0.000 2.395 287 Q HA 0.301 4.634 4.340 -0.011 0.000 0.271 287 Q C -1.194 174.858 176.000 0.087 0.000 1.026 287 Q CA -0.082 55.761 55.803 0.066 0.000 0.900 287 Q CB 0.745 29.530 28.738 0.078 0.000 1.266 287 Q HN 0.257 nan 8.270 nan 0.000 0.430 288 V N 3.647 123.618 119.914 0.095 0.000 2.398 288 V HA 0.330 4.444 4.120 -0.011 0.000 0.286 288 V C -0.067 176.128 176.094 0.169 0.000 1.026 288 V CA -0.481 61.886 62.300 0.111 0.000 0.868 288 V CB 1.372 33.242 31.823 0.079 0.000 0.982 288 V HN 0.973 nan 8.190 nan 0.000 0.443 289 T N 2.342 117.039 114.554 0.239 0.000 2.855 289 T HA 0.798 5.142 4.350 -0.011 0.000 0.281 289 T C -0.742 174.143 174.700 0.308 0.000 1.007 289 T CA -0.749 61.583 62.100 0.388 0.000 1.009 289 T CB 1.812 70.985 68.868 0.509 0.000 0.983 289 T HN 0.274 nan 8.240 nan 0.000 0.455 290 V N 3.408 123.535 119.914 0.355 0.000 2.531 290 V HA 0.497 4.610 4.120 -0.011 0.000 0.301 290 V C -1.135 175.211 176.094 0.420 0.000 1.034 290 V CA -0.960 61.473 62.300 0.222 0.000 0.865 290 V CB 1.514 33.422 31.823 0.140 0.000 0.995 290 V HN 0.924 nan 8.190 nan 0.000 0.424 291 F N 4.495 124.532 119.950 0.144 0.000 2.313 291 F HA 0.487 5.010 4.527 -0.007 0.000 0.369 291 F C 0.284 176.172 175.800 0.146 0.000 1.109 291 F CA -1.458 56.679 58.000 0.229 0.000 1.132 291 F CB 0.812 39.960 39.000 0.248 0.000 1.291 291 F HN 0.559 nan 8.300 nan 0.000 0.496 292 D N 4.378 124.723 120.400 -0.091 0.000 2.508 292 D HA 0.036 4.669 4.640 -0.011 0.000 0.224 292 D C -0.374 175.671 176.300 -0.426 0.000 1.171 292 D CA 0.327 54.223 54.000 -0.174 0.000 1.006 292 D CB 0.275 41.056 40.800 -0.032 0.000 1.073 292 D HN 0.353 nan 8.370 nan 0.000 0.513 293 S N 2.350 117.689 115.700 -0.601 0.000 2.475 293 S HA 0.326 4.790 4.470 -0.011 0.000 0.281 293 S C 0.963 175.454 174.600 -0.182 0.000 1.198 293 S CA -0.578 57.268 58.200 -0.591 0.000 1.063 293 S CB 0.923 63.753 63.200 -0.616 0.000 0.972 293 S HN 0.322 nan 8.310 nan 0.000 0.486 294 V N 1.929 121.804 119.914 -0.064 0.000 3.485 294 V HA 0.682 4.796 4.120 -0.011 0.000 0.280 294 V C 0.775 176.921 176.094 0.086 0.000 1.495 294 V CA 0.319 62.632 62.300 0.022 0.000 1.018 294 V CB -0.635 31.214 31.823 0.044 0.000 0.818 294 V HN 1.418 nan 8.190 nan 0.000 0.436 295 G N 0.721 109.607 108.800 0.143 0.000 2.907 295 G HA2 0.130 4.083 3.960 -0.011 0.000 0.686 295 G HA3 0.130 4.083 3.960 -0.011 0.000 0.686 295 G C -1.332 173.755 174.900 0.312 0.000 1.115 295 G CA -0.075 45.144 45.100 0.198 0.000 0.760 295 G HN 1.212 nan 8.290 nan 0.000 0.620 296 F N 2.390 122.420 119.950 0.134 0.000 2.591 296 F HA 0.726 5.246 4.527 -0.011 0.000 0.309 296 F C 1.132 176.934 175.800 0.003 0.000 1.098 296 F CA 0.057 58.111 58.000 0.090 0.000 0.937 296 F CB 1.609 40.718 39.000 0.182 0.000 1.250 296 F HN 1.279 nan 8.300 nan 0.000 0.447 297 A N 4.032 126.309 122.820 -0.905 0.000 1.958 297 A HA -0.227 4.086 4.320 -0.011 0.000 0.221 297 A C 1.882 179.048 177.584 -0.697 0.000 1.178 297 A CA 2.284 53.865 52.037 -0.760 0.000 0.642 297 A CB -0.876 17.643 19.000 -0.803 0.000 0.816 297 A HN 0.856 nan 8.150 nan 0.000 0.453 298 L N 0.073 120.681 121.223 -1.025 0.000 2.079 298 L HA -0.179 4.154 4.340 -0.011 0.000 0.210 298 L C 2.074 178.849 176.870 -0.158 0.000 1.081 298 L CA 2.507 56.949 54.840 -0.663 0.000 0.752 298 L CB -0.695 40.920 42.059 -0.740 0.000 0.896 298 L HN 0.550 nan 8.230 nan 0.000 0.433 299 E N -0.695 119.524 120.200 0.031 0.000 2.153 299 E HA -0.194 4.150 4.350 -0.011 0.000 0.194 299 E C 1.705 178.351 176.600 0.076 0.000 0.988 299 E CA 1.314 57.819 56.400 0.174 0.000 0.811 299 E CB -0.135 29.714 29.700 0.248 0.000 0.746 299 E HN 0.592 nan 8.360 nan 0.000 0.466 300 D N -0.125 120.270 120.400 -0.009 0.000 2.194 300 D HA -0.137 4.496 4.640 -0.011 0.000 0.204 300 D C 1.721 178.016 176.300 -0.009 0.000 0.964 300 D CA 0.664 54.650 54.000 -0.025 0.000 0.846 300 D CB -0.167 40.583 40.800 -0.084 0.000 0.962 300 D HN 0.238 nan 8.370 nan 0.000 0.490 301 Y N 2.295 122.494 120.300 -0.169 0.000 2.145 301 Y HA -0.252 4.291 4.550 -0.011 0.000 0.286 301 Y C 2.312 178.182 175.900 -0.051 0.000 1.145 301 Y CA 2.014 60.026 58.100 -0.147 0.000 1.148 301 Y CB -0.455 37.853 38.460 -0.254 0.000 0.981 301 Y HN -0.166 nan 8.280 nan 0.000 0.507 302 T N -0.212 114.437 114.554 0.159 0.000 2.708 302 T HA -0.225 4.119 4.350 -0.011 0.000 0.266 302 T C 1.959 176.682 174.700 0.039 0.000 1.037 302 T CA 1.666 63.828 62.100 0.103 0.000 1.146 302 T CB -0.929 68.042 68.868 0.172 0.000 0.865 302 T HN 0.316 nan 8.240 nan 0.000 0.435 303 V N 0.958 120.910 119.914 0.063 0.000 2.515 303 V HA -0.029 4.085 4.120 -0.011 0.000 0.250 303 V C 2.253 178.414 176.094 0.111 0.000 1.058 303 V CA 1.313 63.688 62.300 0.125 0.000 1.064 303 V CB -0.482 31.428 31.823 0.145 0.000 0.675 303 V HN 0.453 nan 8.190 nan 0.000 0.461 304 L N -0.543 120.682 121.223 0.004 0.000 2.056 304 L HA -0.129 4.204 4.340 -0.011 0.000 0.207 304 L C 2.837 179.664 176.870 -0.071 0.000 1.078 304 L CA 1.718 56.535 54.840 -0.037 0.000 0.749 304 L CB -0.541 41.461 42.059 -0.094 0.000 0.901 304 L HN 0.225 nan 8.230 nan 0.000 0.433 305 R N -1.246 119.162 120.500 -0.154 0.000 2.092 305 R HA -0.205 4.129 4.340 -0.011 0.000 0.231 305 R C 2.263 178.533 176.300 -0.050 0.000 1.119 305 R CA 1.580 57.588 56.100 -0.154 0.000 0.970 305 R CB -0.543 29.602 30.300 -0.259 0.000 0.864 305 R HN 0.302 nan 8.270 nan 0.000 0.440 306 Y N 1.420 121.646 120.300 -0.124 0.000 2.145 306 Y HA -0.212 4.332 4.550 -0.010 0.000 0.286 306 Y C 2.204 178.025 175.900 -0.131 0.000 1.145 306 Y CA 1.229 59.245 58.100 -0.140 0.000 1.148 306 Y CB -0.363 37.991 38.460 -0.177 0.000 0.981 306 Y HN -0.266 nan 8.280 nan 0.000 0.507 307 V N 0.215 120.102 119.914 -0.045 0.000 2.343 307 V HA -0.291 3.823 4.120 -0.011 0.000 0.247 307 V C 2.400 178.416 176.094 -0.131 0.000 1.051 307 V CA 1.810 64.067 62.300 -0.071 0.000 1.036 307 V CB -0.966 30.911 31.823 0.091 0.000 0.654 307 V HN 0.493 nan 8.190 nan 0.000 0.451 308 L N 0.093 121.257 121.223 -0.099 0.000 2.012 308 L HA -0.232 4.102 4.340 -0.011 0.000 0.210 308 L C 2.506 179.288 176.870 -0.146 0.000 1.073 308 L CA 2.456 57.236 54.840 -0.100 0.000 0.748 308 L CB -0.898 41.120 42.059 -0.068 0.000 0.891 308 L HN 0.444 nan 8.230 nan 0.000 0.431 309 Q N -1.491 118.205 119.800 -0.174 0.000 2.050 309 Q HA -0.240 4.093 4.340 -0.011 0.000 0.202 309 Q C 2.088 177.946 176.000 -0.237 0.000 0.980 309 Q CA 1.711 57.403 55.803 -0.186 0.000 0.840 309 Q CB -0.075 28.556 28.738 -0.178 0.000 0.898 309 Q HN 0.564 nan 8.270 nan 0.000 0.424 310 Q N -0.321 119.265 119.800 -0.356 0.000 2.172 310 Q HA -0.045 4.289 4.340 -0.011 0.000 0.200 310 Q C 1.886 177.761 176.000 -0.209 0.000 0.964 310 Q CA 1.318 56.913 55.803 -0.347 0.000 0.855 310 Q CB -0.276 28.126 28.738 -0.561 0.000 0.918 310 Q HN 0.487 nan 8.270 nan 0.000 0.444 311 A N 1.105 123.817 122.820 -0.180 0.000 1.897 311 A HA -0.162 4.152 4.320 -0.011 0.000 0.215 311 A C 1.997 179.491 177.584 -0.150 0.000 1.181 311 A CA 1.197 53.154 52.037 -0.133 0.000 0.620 311 A CB -0.324 18.608 19.000 -0.114 0.000 0.821 311 A HN 0.360 nan 8.150 nan 0.000 0.443 312 E N 0.133 120.231 120.200 -0.171 0.000 2.058 312 E HA -0.216 4.128 4.350 -0.011 0.000 0.194 312 E C 1.955 178.472 176.600 -0.137 0.000 0.997 312 E CA 1.498 57.791 56.400 -0.178 0.000 0.801 312 E CB -0.199 29.402 29.700 -0.165 0.000 0.746 312 E HN 0.580 nan 8.360 nan 0.000 0.450 313 K N 0.410 120.735 120.400 -0.125 0.000 2.209 313 K HA -0.102 4.211 4.320 -0.011 0.000 0.204 313 K C 1.847 178.398 176.600 -0.083 0.000 1.048 313 K CA 0.951 57.178 56.287 -0.099 0.000 0.940 313 K CB 0.008 32.447 32.500 -0.103 0.000 0.729 313 K HN -0.010 nan 8.250 nan 0.000 0.451 314 R N 0.115 120.562 120.500 -0.088 0.000 2.362 314 R HA 0.127 4.461 4.340 -0.011 0.000 0.227 314 R C 0.513 176.774 176.300 -0.065 0.000 0.905 314 R CA 0.187 56.248 56.100 -0.066 0.000 1.067 314 R CB 0.784 31.050 30.300 -0.056 0.000 1.078 314 R HN 0.227 nan 8.270 nan 0.000 0.516 318 T N -1.298 113.364 114.554 0.180 0.000 2.893 318 T HA 0.734 5.077 4.350 -0.011 0.000 0.291 318 T C -0.512 174.285 174.700 0.160 0.000 1.028 318 T CA -0.904 61.306 62.100 0.184 0.000 0.995 318 T CB 2.143 71.079 68.868 0.113 0.000 1.051 318 T HN 0.455 nan 8.240 nan 0.000 0.470 319 K N 2.120 122.515 120.400 -0.009 0.000 2.270 319 K HA 0.652 4.966 4.320 -0.011 0.000 0.276 319 K C 0.074 176.592 176.600 -0.137 0.000 1.023 319 K CA -0.458 55.655 56.287 -0.291 0.000 0.955 319 K CB 0.376 32.659 32.500 -0.362 0.000 0.975 319 K HN 0.778 nan 8.250 nan 0.000 0.471 320 I N -2.455 118.013 120.570 -0.170 0.000 2.828 320 I HA 0.439 4.602 4.170 -0.011 0.000 0.302 320 I C -0.985 175.045 176.117 -0.144 0.000 1.101 320 I CA -0.945 60.279 61.300 -0.128 0.000 1.031 320 I CB 2.438 40.350 38.000 -0.147 0.000 1.231 320 I HN 0.262 nan 8.210 nan 0.000 0.427 321 D N 4.691 125.023 120.400 -0.113 0.000 2.563 321 D HA 0.188 4.821 4.640 -0.011 0.000 0.222 321 D C 0.727 176.963 176.300 -0.106 0.000 1.145 321 D CA -0.043 53.905 54.000 -0.086 0.000 1.001 321 D CB 1.553 42.321 40.800 -0.053 0.000 1.049 321 D HN 0.516 nan 8.370 nan 0.000 0.515 322 L N 2.254 123.400 121.223 -0.130 0.000 2.127 322 L HA -0.000 4.333 4.340 -0.011 0.000 0.203 322 L C 0.477 177.276 176.870 -0.118 0.000 1.080 322 L CA 1.155 55.907 54.840 -0.147 0.000 0.768 322 L CB 0.275 42.224 42.059 -0.182 0.000 0.924 322 L HN 0.172 nan 8.230 nan 0.000 0.444 323 V N -5.248 114.612 119.914 -0.090 0.000 3.159 323 V HA 0.653 4.766 4.120 -0.011 0.000 0.308 323 V C -2.604 173.534 176.094 0.074 0.000 1.190 323 V CA -1.918 60.360 62.300 -0.038 0.000 1.037 323 V CB 0.431 32.223 31.823 -0.052 0.000 1.060 323 V HN -0.062 nan 8.190 nan 0.000 0.437 324 P HA 0.165 nan 4.420 nan 0.000 0.269 324 P C -0.578 176.958 177.300 0.393 0.000 1.209 324 P CA 0.023 63.226 63.100 0.171 0.000 0.776 324 P CB 0.566 32.330 31.700 0.106 0.000 0.876 325 W N 2.541 123.910 121.300 0.115 0.000 2.093 325 W HA 0.383 5.037 4.660 -0.011 0.000 0.626 325 W C -0.689 175.842 176.519 0.021 0.000 1.436 325 W CA -0.804 56.581 57.345 0.066 0.000 1.314 325 W CB 0.378 29.850 29.460 0.020 0.000 3.308 325 W HN -0.108 nan 8.180 nan 0.000 0.758 326 V N 2.514 121.908 119.914 -0.867 0.000 2.614 326 V HA 0.072 4.185 4.120 -0.011 0.000 0.291 326 V C -0.399 175.520 176.094 -0.291 0.000 1.049 326 V CA 0.543 62.407 62.300 -0.727 0.000 1.038 326 V CB 0.806 32.005 31.823 -1.040 0.000 0.980 326 V HN 0.327 nan 8.190 nan 0.000 0.481 327 E N 2.486 122.586 120.200 -0.167 0.000 2.393 327 E HA 0.300 4.644 4.350 -0.011 0.000 0.273 327 E C -0.240 176.315 176.600 -0.075 0.000 0.918 327 E CA -0.850 55.508 56.400 -0.072 0.000 0.773 327 E CB 1.804 31.505 29.700 0.002 0.000 1.275 327 E HN 0.545 nan 8.360 nan 0.000 0.451 328 D N 0.657 121.025 120.400 -0.053 0.000 2.123 328 D HA -0.147 4.487 4.640 -0.011 0.000 0.196 328 D C 0.079 176.355 176.300 -0.040 0.000 0.992 328 D CA 1.683 55.654 54.000 -0.048 0.000 0.833 328 D CB 0.188 40.966 40.800 -0.036 0.000 0.954 328 D HN 0.277 nan 8.370 nan 0.000 0.455 329 D N -0.655 119.728 120.400 -0.028 0.000 2.408 329 D HA 0.116 4.750 4.640 -0.011 0.000 0.261 329 D C -1.923 174.376 176.300 -0.002 0.000 1.190 329 D CA -1.920 52.070 54.000 -0.016 0.000 0.910 329 D CB 1.704 42.499 40.800 -0.009 0.000 1.097 329 D HN -0.084 nan 8.370 nan 0.000 0.522 330 P HA -0.052 nan 4.420 nan 0.000 0.234 330 P C 0.534 177.852 177.300 0.029 0.000 1.167 330 P CA 0.450 63.557 63.100 0.011 0.000 0.763 330 P CB 0.469 32.161 31.700 -0.013 0.000 0.835 331 K N -0.555 119.859 120.400 0.022 0.000 2.374 331 K HA 0.046 4.359 4.320 -0.011 0.000 0.196 331 K C 0.465 177.093 176.600 0.046 0.000 1.023 331 K CA 0.047 56.352 56.287 0.028 0.000 1.103 331 K CB 0.160 32.667 32.500 0.013 0.000 0.848 331 K HN -0.049 nan 8.250 nan 0.000 0.528 332 D N 1.597 122.030 120.400 0.055 0.000 2.638 332 D HA 0.025 4.658 4.640 -0.011 0.000 0.245 332 D C 0.549 176.920 176.300 0.118 0.000 1.176 332 D CA -0.231 53.816 54.000 0.078 0.000 0.996 332 D CB 0.570 41.398 40.800 0.047 0.000 1.012 332 D HN -0.057 nan 8.370 nan 0.000 0.515 333 L N 2.537 123.854 121.223 0.155 0.000 2.217 333 L HA 0.109 4.442 4.340 -0.011 0.000 0.211 333 L C 1.587 178.590 176.870 0.221 0.000 1.107 333 L CA 1.195 56.158 54.840 0.206 0.000 0.783 333 L CB -0.644 41.508 42.059 0.154 0.000 0.919 333 L HN 0.249 nan 8.230 nan 0.000 0.442 334 F N 0.306 120.287 119.950 0.052 0.000 2.250 334 F HA -0.240 4.280 4.527 -0.011 0.000 0.301 334 F C 2.671 178.481 175.800 0.017 0.000 1.077 334 F CA 1.399 59.420 58.000 0.034 0.000 1.348 334 F CB -0.448 38.561 39.000 0.014 0.000 1.040 334 F HN 0.353 nan 8.300 nan 0.000 0.509 335 S N -1.373 114.352 115.700 0.041 0.000 2.419 335 S HA -0.258 4.205 4.470 -0.011 0.000 0.235 335 S C 1.839 176.305 174.600 -0.222 0.000 1.019 335 S CA 1.451 59.586 58.200 -0.110 0.000 0.982 335 S CB -0.987 62.134 63.200 -0.132 0.000 0.789 335 S HN 0.537 nan 8.310 nan 0.000 0.490 336 H N 1.712 120.725 119.070 -0.095 0.000 2.556 336 H HA 0.098 4.648 4.556 -0.011 0.000 0.268 336 H C 1.939 177.172 175.328 -0.157 0.000 0.996 336 H CA 1.461 57.452 56.048 -0.095 0.000 1.157 336 H CB -0.174 29.558 29.762 -0.051 0.000 1.355 336 H HN 0.781 nan 8.280 nan 0.000 0.597 337 T N -2.253 112.178 114.554 -0.206 0.000 3.107 337 T HA 0.091 4.435 4.350 -0.011 0.000 0.249 337 T C 1.587 176.132 174.700 -0.259 0.000 1.096 337 T CA -0.247 61.681 62.100 -0.286 0.000 1.012 337 T CB 0.081 68.615 68.868 -0.557 0.000 0.977 337 T HN 0.210 nan 8.240 nan 0.000 0.527 338 R N 1.151 121.522 120.500 -0.214 0.000 2.359 338 R HA 0.482 4.815 4.340 -0.011 0.000 0.231 338 R C 1.009 177.259 176.300 -0.083 0.000 0.913 338 R CA 0.186 56.200 56.100 -0.144 0.000 1.075 338 R CB 0.211 30.436 30.300 -0.125 0.000 1.087 338 R HN 0.540 nan 8.270 nan 0.000 0.515 339 G N 2.124 110.885 108.800 -0.066 0.000 2.663 339 G HA2 -0.244 3.710 3.960 -0.011 0.000 0.686 339 G HA3 -0.244 3.710 3.960 -0.011 0.000 0.686 339 G C -0.470 174.420 174.900 -0.016 0.000 1.246 339 G CA -0.634 44.446 45.100 -0.034 0.000 0.795 339 G HN 0.397 nan 8.290 nan 0.000 0.627 340 R N 0.000 120.500 120.500 0.001 0.000 2.786 340 R HA 0.000 4.334 4.340 -0.011 0.000 0.208 340 R CA 0.000 56.109 56.100 0.015 0.000 0.921 340 R CB 0.000 30.309 30.300 0.016 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535