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 2qjo_1_A DATA FIRST_RESID -1 DATA SEQUENCE DPMQTKYQYG IYIGRFQPFH LGHLRTLNLA LEKAEQVIII LGSHRVAADT DATA SEQUENCE RNPWRSPERM AMIEACLSPQ ILKRVHFLTV RDWLYSDNLW LAAVQQQVLK DATA SEQUENCE ITGGSNSVVV LGHRKDASSY YLNLFPQWDY LETGHYPDFS STAIRGAYFE DATA SEQUENCE GKEGDYLDKV PPAIADYLQT FQKSERYIAL CDEYQFLQAY KQAWATAPYA DATA SEQUENCE PTFITTDAVV VQAGHVLMVR RQAKPGLGLI ALPGGFIKQN ETLVEGMLRE DATA SEQUENCE LKEETRLKVP LPVLRGSIVD SHVFDAPGRS LRGRTITHAY FIQLPGGELP DATA SEQUENCE AVKXXXXXXK AWWMSLADLY AQEEQIYEDH FQIIQHFV 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 -1 D HA 0.000 nan 4.640 nan 0.000 0.175 -1 D C 0.000 176.286 176.300 -0.023 0.000 2.045 -1 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 -1 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 0 P HA 0.245 nan 4.420 nan 0.000 0.271 0 P C -0.201 177.077 177.300 -0.036 0.000 1.226 0 P CA 0.018 63.100 63.100 -0.030 0.000 0.765 0 P CB 0.549 32.233 31.700 -0.027 0.000 0.835 1 M N 1.959 121.532 119.600 -0.044 0.000 2.250 1 M HA 0.099 4.579 4.480 0.000 0.000 0.344 1 M C 1.307 177.576 176.300 -0.052 0.000 1.150 1 M CA 0.141 55.409 55.300 -0.053 0.000 1.147 1 M CB 0.944 33.504 32.600 -0.066 0.000 1.498 1 M HN 0.393 nan 8.290 nan 0.000 0.461 2 Q N 0.210 119.980 119.800 -0.051 0.000 2.432 2 Q HA 0.025 4.365 4.340 0.000 0.000 0.205 2 Q C 0.153 176.123 176.000 -0.051 0.000 0.945 2 Q CA 0.575 56.351 55.803 -0.046 0.000 0.924 2 Q CB 0.151 28.864 28.738 -0.040 0.000 1.016 2 Q HN 0.815 nan 8.270 nan 0.000 0.503 3 T N -3.524 110.994 114.554 -0.060 0.000 2.907 3 T HA 0.339 4.689 4.350 0.000 0.000 0.290 3 T C 0.671 175.314 174.700 -0.094 0.000 1.066 3 T CA -1.029 61.037 62.100 -0.058 0.000 1.012 3 T CB 1.809 70.652 68.868 -0.042 0.000 1.184 3 T HN -0.272 nan 8.240 nan 0.000 0.522 4 K N -0.151 120.177 120.400 -0.120 0.000 2.025 4 K HA 0.049 4.369 4.320 0.000 0.000 0.207 4 K C -0.049 176.290 176.600 -0.435 0.000 1.049 4 K CA 1.452 57.547 56.287 -0.321 0.000 0.933 4 K CB -0.234 31.994 32.500 -0.453 0.000 0.714 4 K HN 0.642 nan 8.250 nan 0.000 0.438 5 Y N 0.268 120.536 120.300 -0.055 0.000 2.587 5 Y HA 0.191 4.741 4.550 0.000 0.000 0.337 5 Y C 1.789 177.607 175.900 -0.136 0.000 1.065 5 Y CA -0.730 57.332 58.100 -0.063 0.000 1.126 5 Y CB 1.205 39.640 38.460 -0.042 0.000 1.279 5 Y HN -0.119 nan 8.280 nan 0.000 0.489 6 Q N 0.262 120.064 119.800 0.003 0.000 2.172 6 Q HA -0.021 4.319 4.340 0.000 0.000 0.200 6 Q C -0.958 174.633 176.000 -0.681 0.000 0.964 6 Q CA 1.203 56.789 55.803 -0.362 0.000 0.855 6 Q CB 0.268 28.783 28.738 -0.371 0.000 0.918 6 Q HN 0.588 nan 8.270 nan 0.000 0.444 7 Y N -1.405 118.890 120.300 -0.009 0.000 2.470 7 Y HA 0.560 5.110 4.550 0.000 0.000 0.341 7 Y C 0.004 175.794 175.900 -0.182 0.000 1.021 7 Y CA -1.105 56.926 58.100 -0.114 0.000 1.025 7 Y CB 2.182 40.525 38.460 -0.195 0.000 1.266 7 Y HN -0.155 nan 8.280 nan 0.000 0.448 8 G N 2.986 111.771 108.800 -0.025 0.000 2.566 8 G HA2 0.719 4.679 3.960 0.000 0.000 0.311 8 G HA3 0.719 4.679 3.960 0.000 0.000 0.311 8 G C -1.478 173.358 174.900 -0.107 0.000 1.322 8 G CA -0.664 44.370 45.100 -0.110 0.000 0.969 8 G HN 0.551 nan 8.290 nan 0.000 0.490 9 I N 1.605 122.083 120.570 -0.152 0.000 2.378 9 I HA 0.328 4.498 4.170 0.000 0.000 0.291 9 I C -1.222 174.946 176.117 0.085 0.000 0.992 9 I CA -0.846 60.377 61.300 -0.128 0.000 1.154 9 I CB 2.044 39.834 38.000 -0.350 0.000 1.315 9 I HN 0.561 nan 8.210 nan 0.000 0.448 10 Y N 7.403 127.691 120.300 -0.021 0.000 2.332 10 Y HA 0.585 5.135 4.550 0.000 0.000 0.326 10 Y C -0.792 175.224 175.900 0.194 0.000 0.978 10 Y CA -0.925 57.241 58.100 0.109 0.000 1.205 10 Y CB 1.154 39.690 38.460 0.127 0.000 1.131 10 Y HN 0.416 nan 8.280 nan 0.000 0.462 11 I N 5.911 126.544 120.570 0.105 0.000 2.359 11 I HA 0.687 4.857 4.170 0.000 0.000 0.294 11 I C 0.365 176.307 176.117 -0.292 0.000 0.987 11 I CA -0.127 61.177 61.300 0.007 0.000 1.225 11 I CB 1.522 39.641 38.000 0.199 0.000 1.366 11 I HN 0.769 nan 8.210 nan 0.000 0.466 12 G N 4.489 112.961 108.800 -0.547 0.000 2.550 12 G HA2 0.331 4.291 3.960 0.000 0.000 0.293 12 G HA3 0.331 4.291 3.960 0.000 0.000 0.293 12 G C -0.186 174.173 174.900 -0.902 0.000 1.402 12 G CA -0.617 43.834 45.100 -1.081 0.000 0.784 12 G HN 0.490 nan 8.290 nan 0.000 0.482 13 R N -1.161 118.888 120.500 -0.752 0.000 2.112 13 R HA 0.233 4.573 4.340 0.000 0.000 0.216 13 R C 0.068 176.201 176.300 -0.279 0.000 1.080 13 R CA 0.277 56.161 56.100 -0.360 0.000 0.996 13 R CB -0.245 29.954 30.300 -0.169 0.000 0.902 13 R HN 0.529 nan 8.270 nan 0.000 0.449 14 F N 0.970 120.819 119.950 -0.169 0.000 2.572 14 F HA -0.228 4.299 4.527 0.000 0.000 0.282 14 F C 0.092 175.890 175.800 -0.004 0.000 1.047 14 F CA 0.137 58.016 58.000 -0.203 0.000 1.022 14 F CB -1.002 37.892 39.000 -0.177 0.000 1.226 14 F HN 0.119 nan 8.300 nan 0.000 0.827 15 Q N 1.922 121.849 119.800 0.211 0.000 3.048 15 Q HA 0.362 4.702 4.340 0.000 0.000 0.337 15 Q C -2.553 173.667 176.000 0.367 0.000 0.845 15 Q CA -1.608 54.387 55.803 0.320 0.000 0.942 15 Q CB 1.230 30.118 28.738 0.250 0.000 1.454 15 Q HN 0.187 nan 8.270 nan 0.000 0.392 16 P HA 0.239 nan 4.420 nan 0.000 0.286 16 P C -0.642 176.778 177.300 0.201 0.000 1.292 16 P CA -0.781 62.312 63.100 -0.012 0.000 0.842 16 P CB 0.870 32.314 31.700 -0.426 0.000 1.207 17 F N 2.399 122.335 119.950 -0.022 0.000 2.590 17 F HA 0.032 4.559 4.527 0.000 0.000 0.389 17 F C 0.962 176.865 175.800 0.172 0.000 1.049 17 F CA 0.560 58.621 58.000 0.103 0.000 1.199 17 F CB 0.106 39.035 39.000 -0.118 0.000 1.058 17 F HN 0.426 nan 8.300 nan 0.000 0.556 18 H N 3.696 122.765 119.070 -0.001 0.000 2.995 18 H HA 0.414 4.971 4.556 0.000 0.000 0.305 18 H C 0.295 175.265 175.328 -0.597 0.000 1.510 18 H CA -0.987 54.904 56.048 -0.263 0.000 1.376 18 H CB 0.306 30.007 29.762 -0.102 0.000 1.918 18 H HN 0.515 nan 8.280 nan 0.000 0.709 19 L N -0.289 120.745 121.223 -0.315 0.000 2.217 19 L HA 0.087 4.427 4.340 0.000 0.000 0.211 19 L C 2.523 178.968 176.870 -0.708 0.000 1.107 19 L CA 1.218 55.697 54.840 -0.602 0.000 0.783 19 L CB -0.632 41.031 42.059 -0.659 0.000 0.919 19 L HN 0.945 nan 8.230 nan 0.000 0.442 20 G N -0.480 107.883 108.800 -0.727 0.000 2.446 20 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 20 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 20 G C 1.217 176.165 174.900 0.080 0.000 1.168 20 G CA 1.060 46.079 45.100 -0.135 0.000 0.771 20 G HN 0.460 nan 8.290 nan 0.000 0.551 21 H N -0.660 118.405 119.070 -0.008 0.000 2.353 21 H HA -0.017 4.539 4.556 0.000 0.000 0.300 21 H C 2.378 177.673 175.328 -0.055 0.000 1.090 21 H CA 0.935 57.014 56.048 0.051 0.000 1.327 21 H CB -0.042 29.619 29.762 -0.168 0.000 1.383 21 H HN 0.293 nan 8.280 nan 0.000 0.508 22 L N 1.067 122.092 121.223 -0.331 0.000 2.141 22 L HA -0.106 4.234 4.340 0.000 0.000 0.209 22 L C 2.433 179.251 176.870 -0.086 0.000 1.094 22 L CA 1.386 56.136 54.840 -0.150 0.000 0.763 22 L CB -0.410 41.504 42.059 -0.241 0.000 0.908 22 L HN 0.081 nan 8.230 nan 0.000 0.437 23 R N -1.362 119.034 120.500 -0.173 0.000 2.073 23 R HA -0.151 4.189 4.340 0.000 0.000 0.234 23 R C 2.017 178.257 176.300 -0.100 0.000 1.134 23 R CA 2.036 58.003 56.100 -0.221 0.000 0.952 23 R CB -0.443 29.537 30.300 -0.532 0.000 0.850 23 R HN 0.361 nan 8.270 nan 0.000 0.433 24 T N 1.867 116.430 114.554 0.015 0.000 2.708 24 T HA -0.149 4.201 4.350 0.000 0.000 0.266 24 T C 1.648 176.191 174.700 -0.262 0.000 1.037 24 T CA 1.238 63.262 62.100 -0.125 0.000 1.146 24 T CB -0.288 68.411 68.868 -0.282 0.000 0.865 24 T HN 0.142 nan 8.240 nan 0.000 0.435 25 L N 2.215 123.349 121.223 -0.147 0.000 2.043 25 L HA -0.117 4.223 4.340 0.000 0.000 0.212 25 L C 1.937 178.780 176.870 -0.044 0.000 1.075 25 L CA 1.740 56.563 54.840 -0.028 0.000 0.752 25 L CB -0.934 41.243 42.059 0.196 0.000 0.891 25 L HN 0.147 nan 8.230 nan 0.000 0.432 26 N N -0.592 118.084 118.700 -0.041 0.000 2.142 26 N HA -0.172 4.568 4.740 0.000 0.000 0.186 26 N C 1.828 177.302 175.510 -0.060 0.000 1.023 26 N CA 1.491 54.511 53.050 -0.049 0.000 0.852 26 N CB -0.486 37.966 38.487 -0.059 0.000 0.998 26 N HN 0.316 nan 8.380 nan 0.000 0.424 27 L N 1.392 122.571 121.223 -0.073 0.000 2.042 27 L HA -0.065 4.275 4.340 0.000 0.000 0.210 27 L C 2.096 178.928 176.870 -0.062 0.000 1.076 27 L CA 1.603 56.406 54.840 -0.063 0.000 0.749 27 L CB -0.975 41.050 42.059 -0.057 0.000 0.893 27 L HN 0.128 nan 8.230 nan 0.000 0.432 28 A N -0.787 121.978 122.820 -0.091 0.000 1.933 28 A HA -0.168 4.152 4.320 0.000 0.000 0.218 28 A C 2.259 179.814 177.584 -0.048 0.000 1.175 28 A CA 1.906 53.898 52.037 -0.075 0.000 0.628 28 A CB -0.875 18.070 19.000 -0.093 0.000 0.814 28 A HN 0.506 nan 8.150 nan 0.000 0.444 29 L N -1.015 120.179 121.223 -0.048 0.000 2.275 29 L HA -0.138 4.202 4.340 0.000 0.000 0.215 29 L C 2.389 179.238 176.870 -0.035 0.000 1.119 29 L CA 1.187 56.002 54.840 -0.042 0.000 0.790 29 L CB -0.287 41.746 42.059 -0.043 0.000 0.919 29 L HN 0.450 nan 8.230 nan 0.000 0.443 30 E N -0.523 119.659 120.200 -0.031 0.000 2.158 30 E HA -0.108 4.242 4.350 0.000 0.000 0.191 30 E C 1.748 178.343 176.600 -0.008 0.000 0.982 30 E CA 0.484 56.870 56.400 -0.024 0.000 0.823 30 E CB 0.305 29.990 29.700 -0.026 0.000 0.766 30 E HN 0.188 nan 8.360 nan 0.000 0.468 31 K N -0.250 120.156 120.400 0.010 0.000 2.400 31 K HA 0.231 4.552 4.320 0.000 0.000 0.194 31 K C 0.142 176.807 176.600 0.109 0.000 1.033 31 K CA 0.176 56.506 56.287 0.071 0.000 1.021 31 K CB 1.175 33.740 32.500 0.109 0.000 0.808 31 K HN 0.008 nan 8.250 nan 0.000 0.505 32 A N 0.430 123.270 122.820 0.033 0.000 2.549 32 A HA 0.380 4.701 4.320 0.000 0.000 0.297 32 A C 0.344 177.890 177.584 -0.064 0.000 1.061 32 A CA -0.585 51.455 52.037 0.004 0.000 0.690 32 A CB 1.219 20.215 19.000 -0.007 0.000 1.287 32 A HN 0.037 nan 8.150 nan 0.000 0.402 33 E N 0.386 120.511 120.200 -0.125 0.000 2.153 33 E HA -0.110 4.240 4.350 0.000 0.000 0.194 33 E C -0.140 176.390 176.600 -0.116 0.000 0.988 33 E CA 0.900 57.219 56.400 -0.134 0.000 0.811 33 E CB 0.121 29.713 29.700 -0.181 0.000 0.746 33 E HN 0.551 nan 8.360 nan 0.000 0.466 34 Q N 0.436 120.146 119.800 -0.150 0.000 2.347 34 Q HA 0.418 4.758 4.340 0.000 0.000 0.271 34 Q C -0.989 175.043 176.000 0.055 0.000 1.064 34 Q CA -0.507 55.297 55.803 0.001 0.000 0.800 34 Q CB 2.819 31.596 28.738 0.064 0.000 1.304 34 Q HN -0.086 nan 8.270 nan 0.000 0.438 35 V N 3.335 123.294 119.914 0.076 0.000 2.555 35 V HA 0.544 4.664 4.120 0.000 0.000 0.302 35 V C -0.166 175.943 176.094 0.026 0.000 1.038 35 V CA -0.639 61.674 62.300 0.021 0.000 0.887 35 V CB 1.921 33.716 31.823 -0.047 0.000 0.991 35 V HN 0.621 nan 8.190 nan 0.000 0.434 36 I N 5.547 126.103 120.570 -0.023 0.000 2.354 36 I HA 0.448 4.618 4.170 0.000 0.000 0.286 36 I C -0.523 175.525 176.117 -0.115 0.000 1.007 36 I CA -0.247 61.007 61.300 -0.076 0.000 1.167 36 I CB 1.477 39.407 38.000 -0.118 0.000 1.320 36 I HN 0.427 nan 8.210 nan 0.000 0.458 37 I N 6.873 127.296 120.570 -0.244 0.000 2.325 37 I HA 0.274 4.444 4.170 0.000 0.000 0.291 37 I C -0.018 176.057 176.117 -0.071 0.000 1.019 37 I CA -0.329 60.848 61.300 -0.205 0.000 1.302 37 I CB 0.858 38.548 38.000 -0.516 0.000 1.401 37 I HN 0.336 nan 8.210 nan 0.000 0.485 38 I N 7.787 128.372 120.570 0.026 0.000 2.297 38 I HA 0.231 4.401 4.170 0.000 0.000 0.291 38 I C -0.130 176.061 176.117 0.124 0.000 1.033 38 I CA -0.411 60.915 61.300 0.043 0.000 1.253 38 I CB 0.894 38.895 38.000 0.000 0.000 1.396 38 I HN 0.393 nan 8.210 nan 0.000 0.476 39 L N 6.640 127.943 121.223 0.133 0.000 2.312 39 L HA 0.313 4.653 4.340 0.000 0.000 0.287 39 L C 1.155 178.082 176.870 0.095 0.000 1.091 39 L CA -0.242 54.689 54.840 0.150 0.000 0.846 39 L CB 0.429 42.576 42.059 0.147 0.000 1.219 39 L HN 0.650 nan 8.230 nan 0.000 0.439 40 G N 0.928 109.765 108.800 0.061 0.000 2.621 40 G HA2 0.259 4.220 3.960 0.000 0.000 0.271 40 G HA3 0.259 4.220 3.960 0.000 0.000 0.271 40 G C 0.486 175.426 174.900 0.067 0.000 1.236 40 G CA -0.353 44.801 45.100 0.090 0.000 0.958 40 G HN 0.625 nan 8.290 nan 0.000 0.512 41 S N -1.195 114.538 115.700 0.054 0.000 3.614 41 S HA -0.212 4.258 4.470 0.000 0.000 0.360 41 S C 0.415 175.051 174.600 0.061 0.000 1.023 41 S CA 1.093 59.300 58.200 0.013 0.000 1.114 41 S CB -1.808 61.381 63.200 -0.018 0.000 0.907 41 S HN 1.082 nan 8.310 nan 0.000 0.470 42 H N 1.279 120.336 119.070 -0.022 0.000 2.928 42 H HA 0.450 5.006 4.556 0.000 0.000 0.338 42 H C 0.943 176.243 175.328 -0.046 0.000 1.047 42 H CA 1.078 57.117 56.048 -0.016 0.000 1.435 42 H CB 0.209 29.970 29.762 -0.003 0.000 1.428 42 H HN 0.286 nan 8.280 nan 0.000 0.590 43 R N 1.267 121.554 120.500 -0.355 0.000 3.878 43 R HA -0.140 4.200 4.340 0.000 0.000 0.330 43 R C -1.018 175.179 176.300 -0.171 0.000 1.186 43 R CA 0.807 56.702 56.100 -0.342 0.000 0.885 43 R CB -2.143 27.893 30.300 -0.440 0.000 1.377 43 R HN 0.321 nan 8.270 nan 0.000 0.523 44 V N 0.895 120.743 119.914 -0.110 0.000 2.546 44 V HA 0.541 4.661 4.120 0.000 0.000 0.284 44 V C 1.102 177.157 176.094 -0.066 0.000 1.050 44 V CA -0.215 62.034 62.300 -0.085 0.000 0.981 44 V CB 1.462 33.242 31.823 -0.071 0.000 0.990 44 V HN 0.398 nan 8.190 nan 0.000 0.474 45 A N 4.915 127.695 122.820 -0.066 0.000 2.561 45 A HA 0.454 4.774 4.320 0.000 0.000 0.251 45 A C 0.947 178.508 177.584 -0.038 0.000 1.062 45 A CA 0.384 52.392 52.037 -0.048 0.000 0.761 45 A CB -0.306 18.669 19.000 -0.041 0.000 0.986 45 A HN 1.506 nan 8.150 nan 0.000 0.510 46 A N 3.696 126.501 122.820 -0.025 0.000 2.566 46 A HA 0.423 4.743 4.320 0.000 0.000 0.245 46 A C 0.387 177.948 177.584 -0.040 0.000 1.056 46 A CA 0.738 52.758 52.037 -0.027 0.000 0.757 46 A CB -0.275 18.718 19.000 -0.012 0.000 0.979 46 A HN 1.152 nan 8.150 nan 0.000 0.508 47 D N -0.374 119.999 120.400 -0.045 0.000 2.752 47 D HA 0.353 4.993 4.640 0.000 0.000 0.313 47 D C 0.822 177.100 176.300 -0.038 0.000 1.225 47 D CA 0.221 54.192 54.000 -0.048 0.000 0.976 47 D CB -0.168 40.609 40.800 -0.038 0.000 1.443 47 D HN 0.371 nan 8.370 nan 0.000 0.515 48 T N -2.747 111.793 114.554 -0.024 0.000 3.007 48 T HA -0.109 4.241 4.350 0.000 0.000 0.270 48 T C 1.565 176.391 174.700 0.211 0.000 1.107 48 T CA 1.328 63.464 62.100 0.060 0.000 1.118 48 T CB -0.146 68.775 68.868 0.088 0.000 0.889 48 T HN 0.482 nan 8.240 nan 0.000 0.506 49 R N 1.258 121.833 120.500 0.124 0.000 2.140 49 R HA 0.166 4.507 4.340 0.000 0.000 0.213 49 R C 0.113 176.479 176.300 0.110 0.000 1.059 49 R CA 0.493 56.671 56.100 0.130 0.000 1.000 49 R CB 0.329 30.676 30.300 0.078 0.000 0.910 49 R HN 0.259 nan 8.270 nan 0.000 0.455 50 N N 0.833 119.570 118.700 0.062 0.000 2.791 50 N HA 0.166 4.906 4.740 0.000 0.000 0.265 50 N C -2.459 173.042 175.510 -0.015 0.000 1.580 50 N CA -1.159 51.921 53.050 0.049 0.000 0.809 50 N CB 1.972 40.474 38.487 0.025 0.000 1.178 50 N HN 0.124 nan 8.380 nan 0.000 0.499 51 P HA 0.009 nan 4.420 nan 0.000 0.222 51 P C -0.044 176.908 177.300 -0.580 0.000 1.153 51 P CA 0.951 63.785 63.100 -0.442 0.000 0.798 51 P CB 0.384 31.528 31.700 -0.927 0.000 0.796 52 W N 1.116 122.410 121.300 -0.010 0.000 2.520 52 W HA 0.368 5.028 4.660 0.000 0.000 0.323 52 W C 0.558 177.078 176.519 0.001 0.000 1.062 52 W CA -0.655 56.658 57.345 -0.054 0.000 1.215 52 W CB 0.675 30.045 29.460 -0.149 0.000 1.340 52 W HN -0.208 nan 8.180 nan 0.000 0.516 53 R N 0.572 121.200 120.500 0.214 0.000 2.637 53 R HA 0.084 4.424 4.340 0.000 0.000 0.269 53 R C 1.571 177.960 176.300 0.149 0.000 1.089 53 R CA 0.141 56.331 56.100 0.150 0.000 1.177 53 R CB 0.578 30.957 30.300 0.131 0.000 1.091 53 R HN 0.503 nan 8.270 nan 0.000 0.540 54 S N 0.727 116.521 115.700 0.158 0.000 2.382 54 S HA -0.084 4.386 4.470 0.000 0.000 0.228 54 S C -1.042 173.578 174.600 0.034 0.000 1.027 54 S CA 0.816 59.092 58.200 0.126 0.000 0.991 54 S CB -0.969 62.345 63.200 0.190 0.000 0.823 54 S HN 0.510 nan 8.310 nan 0.000 0.469 55 P HA 0.003 nan 4.420 nan 0.000 0.219 55 P C 1.124 178.396 177.300 -0.046 0.000 1.150 55 P CA 1.137 64.227 63.100 -0.017 0.000 0.814 55 P CB -0.129 31.590 31.700 0.030 0.000 0.787 56 E N -0.107 120.108 120.200 0.025 0.000 2.072 56 E HA -0.118 4.232 4.350 0.000 0.000 0.191 56 E C 2.212 178.669 176.600 -0.239 0.000 0.985 56 E CA 0.854 57.252 56.400 -0.003 0.000 0.801 56 E CB -0.331 29.492 29.700 0.204 0.000 0.750 56 E HN 0.216 nan 8.360 nan 0.000 0.452 57 R N 0.298 120.701 120.500 -0.161 0.000 2.092 57 R HA -0.065 4.275 4.340 0.000 0.000 0.231 57 R C 2.404 178.492 176.300 -0.354 0.000 1.119 57 R CA 1.258 57.216 56.100 -0.238 0.000 0.970 57 R CB -0.240 30.035 30.300 -0.042 0.000 0.864 57 R HN 0.237 nan 8.270 nan 0.000 0.440 58 M N 0.392 119.765 119.600 -0.379 0.000 2.086 58 M HA -0.128 4.352 4.480 0.000 0.000 0.261 58 M C 2.252 178.168 176.300 -0.640 0.000 1.067 58 M CA 1.950 56.812 55.300 -0.729 0.000 1.116 58 M CB -0.133 32.004 32.600 -0.773 0.000 1.348 58 M HN 0.205 nan 8.290 nan 0.000 0.407 59 A N 0.817 123.392 122.820 -0.408 0.000 1.917 59 A HA -0.238 4.083 4.320 0.000 0.000 0.219 59 A C 2.044 179.424 177.584 -0.341 0.000 1.182 59 A CA 2.265 54.129 52.037 -0.289 0.000 0.633 59 A CB -0.784 18.143 19.000 -0.122 0.000 0.819 59 A HN 0.686 nan 8.150 nan 0.000 0.448 60 M N -1.040 118.248 119.600 -0.520 0.000 2.067 60 M HA -0.093 4.387 4.480 0.000 0.000 0.260 60 M C 2.136 178.185 176.300 -0.418 0.000 1.069 60 M CA 1.720 56.676 55.300 -0.574 0.000 1.117 60 M CB -0.569 31.558 32.600 -0.788 0.000 1.334 60 M HN 0.355 nan 8.290 nan 0.000 0.407 61 I N 0.103 120.355 120.570 -0.530 0.000 2.315 61 I HA -0.229 3.941 4.170 0.000 0.000 0.248 61 I C 2.301 178.226 176.117 -0.322 0.000 1.117 61 I CA 1.327 62.235 61.300 -0.653 0.000 1.404 61 I CB -0.403 37.126 38.000 -0.785 0.000 1.071 61 I HN 0.306 nan 8.210 nan 0.000 0.419 62 E N 0.814 120.848 120.200 -0.277 0.000 2.097 62 E HA -0.262 4.088 4.350 0.000 0.000 0.196 62 E C 2.286 178.820 176.600 -0.110 0.000 1.000 62 E CA 1.370 57.673 56.400 -0.160 0.000 0.804 62 E CB -0.218 29.352 29.700 -0.216 0.000 0.740 62 E HN 0.541 nan 8.360 nan 0.000 0.454 63 A N 0.149 122.897 122.820 -0.120 0.000 2.125 63 A HA -0.155 4.165 4.320 0.000 0.000 0.219 63 A C 2.062 179.632 177.584 -0.024 0.000 1.156 63 A CA 0.883 52.887 52.037 -0.055 0.000 0.671 63 A CB -0.392 18.591 19.000 -0.030 0.000 0.794 63 A HN 0.370 nan 8.150 nan 0.000 0.459 64 C N -0.868 118.416 119.300 -0.026 0.000 2.697 64 C HA 0.477 4.937 4.460 0.000 0.000 0.267 64 C C 0.646 175.651 174.990 0.025 0.000 1.278 64 C CA -0.451 58.590 59.018 0.037 0.000 1.708 64 C CB -1.747 26.084 27.740 0.151 0.000 1.860 64 C HN 0.452 nan 8.230 nan 0.000 0.589 65 L N 0.946 122.165 121.223 -0.007 0.000 2.362 65 L HA 0.412 4.752 4.340 0.000 0.000 0.271 65 L C 0.346 177.208 176.870 -0.014 0.000 1.002 65 L CA -0.055 54.781 54.840 -0.008 0.000 0.818 65 L CB 1.690 43.739 42.059 -0.018 0.000 1.298 65 L HN 0.074 nan 8.230 nan 0.000 0.420 66 S N 0.800 116.492 115.700 -0.013 0.000 2.576 66 S HA 0.238 4.708 4.470 0.000 0.000 0.276 66 S C -2.025 172.562 174.600 -0.021 0.000 1.339 66 S CA -0.981 57.210 58.200 -0.016 0.000 1.039 66 S CB 0.901 64.092 63.200 -0.015 0.000 0.902 66 S HN 0.438 nan 8.310 nan 0.000 0.516 67 P HA -0.083 nan 4.420 nan 0.000 0.221 67 P C 1.502 178.786 177.300 -0.027 0.000 1.145 67 P CA 0.856 63.943 63.100 -0.023 0.000 0.795 67 P CB 0.078 31.767 31.700 -0.018 0.000 0.775 68 Q N -1.030 118.755 119.800 -0.025 0.000 2.123 68 Q HA -0.060 4.280 4.340 0.000 0.000 0.199 68 Q C 2.030 178.008 176.000 -0.037 0.000 0.966 68 Q CA 1.042 56.829 55.803 -0.028 0.000 0.845 68 Q CB -0.626 28.098 28.738 -0.023 0.000 0.907 68 Q HN 0.287 nan 8.270 nan 0.000 0.439 69 I N 0.553 121.101 120.570 -0.038 0.000 2.286 69 I HA -0.195 3.975 4.170 0.000 0.000 0.245 69 I C 2.265 178.342 176.117 -0.067 0.000 1.104 69 I CA 0.797 62.068 61.300 -0.048 0.000 1.397 69 I CB -0.884 37.092 38.000 -0.040 0.000 1.072 69 I HN 0.184 nan 8.210 nan 0.000 0.417 70 L N 0.457 121.646 121.223 -0.057 0.000 2.261 70 L HA -0.210 4.131 4.340 0.000 0.000 0.216 70 L C 2.323 179.128 176.870 -0.109 0.000 1.114 70 L CA 1.121 55.922 54.840 -0.065 0.000 0.777 70 L CB -0.475 41.567 42.059 -0.027 0.000 0.910 70 L HN 0.232 nan 8.230 nan 0.000 0.440 71 K N -0.235 120.111 120.400 -0.090 0.000 2.280 71 K HA -0.103 4.217 4.320 0.000 0.000 0.202 71 K C 1.764 178.276 176.600 -0.146 0.000 1.047 71 K CA 0.804 57.032 56.287 -0.098 0.000 0.942 71 K CB 0.005 32.474 32.500 -0.051 0.000 0.739 71 K HN 0.318 nan 8.250 nan 0.000 0.457 72 R N 0.353 120.764 120.500 -0.148 0.000 2.362 72 R HA 0.142 4.483 4.340 0.000 0.000 0.227 72 R C -0.216 175.949 176.300 -0.226 0.000 0.905 72 R CA 0.082 56.103 56.100 -0.131 0.000 1.067 72 R CB 0.786 31.043 30.300 -0.073 0.000 1.078 72 R HN -0.087 nan 8.270 nan 0.000 0.516 73 V N 1.897 121.591 119.914 -0.366 0.000 2.513 73 V HA 0.288 4.408 4.120 0.000 0.000 0.299 73 V C -0.311 175.416 176.094 -0.611 0.000 1.035 73 V CA -0.706 61.358 62.300 -0.393 0.000 0.889 73 V CB 1.979 33.604 31.823 -0.331 0.000 0.988 73 V HN 0.211 nan 8.190 nan 0.000 0.440 74 H N 3.897 122.817 119.070 -0.251 0.000 2.589 74 H HA 0.460 5.016 4.556 0.000 0.000 0.351 74 H C -1.370 173.790 175.328 -0.280 0.000 1.074 74 H CA -0.404 55.554 56.048 -0.150 0.000 1.203 74 H CB 1.857 31.571 29.762 -0.079 0.000 1.558 74 H HN 0.447 nan 8.280 nan 0.000 0.522 75 F N 2.746 122.704 119.950 0.013 0.000 2.408 75 F HA 0.394 4.921 4.527 0.000 0.000 0.344 75 F C 0.160 175.940 175.800 -0.034 0.000 1.112 75 F CA -0.524 57.454 58.000 -0.037 0.000 1.096 75 F CB 1.143 40.093 39.000 -0.083 0.000 1.129 75 F HN 0.162 nan 8.300 nan 0.000 0.486 76 L N 2.495 123.779 121.223 0.102 0.000 2.401 76 L HA 0.644 4.985 4.340 0.000 0.000 0.266 76 L C -0.295 176.568 176.870 -0.012 0.000 0.991 76 L CA -0.864 53.987 54.840 0.020 0.000 0.818 76 L CB 2.611 44.655 42.059 -0.025 0.000 1.321 76 L HN 0.639 nan 8.230 nan 0.000 0.413 77 T N -0.577 113.916 114.554 -0.103 0.000 2.918 77 T HA 0.852 5.202 4.350 0.000 0.000 0.286 77 T C -0.576 174.062 174.700 -0.103 0.000 1.026 77 T CA -0.790 61.195 62.100 -0.192 0.000 1.031 77 T CB 2.204 70.671 68.868 -0.669 0.000 1.046 77 T HN 0.265 nan 8.240 nan 0.000 0.479 78 V N 1.514 121.439 119.914 0.018 0.000 2.817 78 V HA 0.454 4.574 4.120 0.000 0.000 0.303 78 V C 0.040 176.228 176.094 0.157 0.000 1.151 78 V CA -1.205 61.169 62.300 0.122 0.000 0.929 78 V CB 2.117 34.001 31.823 0.101 0.000 1.030 78 V HN 0.938 nan 8.190 nan 0.000 0.427 79 R N 1.263 121.757 120.500 -0.010 0.000 2.801 79 R HA 0.308 4.648 4.340 0.000 0.000 0.273 79 R C -0.738 175.359 176.300 -0.339 0.000 1.080 79 R CA -0.491 55.387 56.100 -0.371 0.000 1.197 79 R CB 0.430 30.147 30.300 -0.972 0.000 1.109 79 R HN 0.623 nan 8.270 nan 0.000 0.535 80 D N 0.008 120.188 120.400 -0.367 0.000 2.210 80 D HA 0.215 4.855 4.640 0.000 0.000 0.249 80 D C -0.624 175.467 176.300 -0.348 0.000 1.062 80 D CA 0.159 54.035 54.000 -0.206 0.000 0.891 80 D CB 0.858 41.556 40.800 -0.169 0.000 1.186 80 D HN 0.353 nan 8.370 nan 0.000 0.432 81 W N 3.442 124.774 121.300 0.053 0.000 2.481 81 W HA 0.085 4.745 4.660 0.000 0.000 0.285 81 W C 0.684 177.183 176.519 -0.033 0.000 1.017 81 W CA -0.605 56.762 57.345 0.036 0.000 1.499 81 W CB 0.677 30.191 29.460 0.089 0.000 1.381 81 W HN 0.290 nan 8.180 nan 0.000 0.390 82 L N 2.343 123.589 121.223 0.039 0.000 2.129 82 L HA -0.193 4.147 4.340 0.000 0.000 0.212 82 L C 1.078 177.713 176.870 -0.391 0.000 1.087 82 L CA 2.255 56.949 54.840 -0.244 0.000 0.757 82 L CB -0.371 41.437 42.059 -0.418 0.000 0.896 82 L HN 0.329 nan 8.230 nan 0.000 0.434 83 Y N -2.414 117.953 120.300 0.112 0.000 2.607 83 Y HA 0.367 4.918 4.550 0.000 0.000 0.266 83 Y C 0.889 176.840 175.900 0.085 0.000 1.178 83 Y CA -0.006 58.151 58.100 0.096 0.000 1.226 83 Y CB 0.275 38.816 38.460 0.135 0.000 1.144 83 Y HN 0.089 nan 8.280 nan 0.000 0.528 84 S N 0.317 116.134 115.700 0.195 0.000 2.389 84 S HA 0.198 4.668 4.470 0.000 0.000 0.201 84 S C 0.080 174.761 174.600 0.135 0.000 1.422 84 S CA -0.619 57.661 58.200 0.134 0.000 1.216 84 S CB 0.007 63.257 63.200 0.082 0.000 1.130 84 S HN 0.233 nan 8.310 nan 0.000 0.465 85 D N 2.758 123.230 120.400 0.119 0.000 2.144 85 D HA -0.087 4.553 4.640 0.000 0.000 0.200 85 D C 1.557 177.958 176.300 0.169 0.000 0.978 85 D CA 0.913 55.018 54.000 0.174 0.000 0.833 85 D CB 0.077 40.979 40.800 0.169 0.000 0.961 85 D HN 0.522 nan 8.370 nan 0.000 0.470 86 N N 0.930 119.665 118.700 0.059 0.000 2.104 86 N HA -0.133 4.607 4.740 0.000 0.000 0.190 86 N C 2.055 177.531 175.510 -0.057 0.000 1.024 86 N CA 0.307 53.353 53.050 -0.008 0.000 0.853 86 N CB -0.517 37.946 38.487 -0.041 0.000 1.008 86 N HN 0.255 nan 8.380 nan 0.000 0.424 87 L N -0.678 120.474 121.223 -0.117 0.000 1.989 87 L HA -0.179 4.161 4.340 0.000 0.000 0.211 87 L C 2.338 179.017 176.870 -0.319 0.000 1.071 87 L CA 1.388 56.020 54.840 -0.347 0.000 0.749 87 L CB -0.259 41.425 42.059 -0.625 0.000 0.890 87 L HN 0.261 nan 8.230 nan 0.000 0.431 88 W N 0.430 121.607 121.300 -0.205 0.000 2.333 88 W HA -0.255 4.405 4.660 0.000 0.000 0.316 88 W C 2.320 178.881 176.519 0.069 0.000 1.215 88 W CA 1.867 59.261 57.345 0.081 0.000 1.278 88 W CB -0.380 29.226 29.460 0.242 0.000 1.154 88 W HN 0.034 nan 8.180 nan 0.000 0.486 89 L N 0.607 121.941 121.223 0.184 0.000 2.021 89 L HA -0.320 4.020 4.340 0.000 0.000 0.215 89 L C 2.716 179.524 176.870 -0.104 0.000 1.074 89 L CA 1.850 56.672 54.840 -0.031 0.000 0.760 89 L CB -1.590 40.429 42.059 -0.066 0.000 0.889 89 L HN 0.161 nan 8.230 nan 0.000 0.433 90 A N -0.208 122.542 122.820 -0.117 0.000 1.908 90 A HA -0.194 4.126 4.320 0.000 0.000 0.218 90 A C 2.530 180.041 177.584 -0.122 0.000 1.181 90 A CA 1.887 53.853 52.037 -0.119 0.000 0.627 90 A CB -0.762 18.155 19.000 -0.138 0.000 0.818 90 A HN 0.441 nan 8.150 nan 0.000 0.445 91 A N -0.626 122.091 122.820 -0.173 0.000 1.902 91 A HA 0.005 4.325 4.320 0.000 0.000 0.217 91 A C 2.244 179.753 177.584 -0.125 0.000 1.181 91 A CA 1.797 53.772 52.037 -0.104 0.000 0.623 91 A CB -0.924 18.088 19.000 0.019 0.000 0.818 91 A HN 0.387 nan 8.150 nan 0.000 0.443 92 V N -0.032 119.721 119.914 -0.269 0.000 2.261 92 V HA -0.344 3.777 4.120 0.000 0.000 0.246 92 V C 2.665 178.754 176.094 -0.009 0.000 1.047 92 V CA 2.338 64.499 62.300 -0.232 0.000 1.015 92 V CB -1.028 30.560 31.823 -0.391 0.000 0.642 92 V HN 0.657 nan 8.190 nan 0.000 0.446 93 Q N -0.439 119.408 119.800 0.077 0.000 2.045 93 Q HA -0.335 4.005 4.340 0.000 0.000 0.206 93 Q C 2.363 178.407 176.000 0.073 0.000 0.991 93 Q CA 2.245 58.144 55.803 0.159 0.000 0.851 93 Q CB -0.303 28.465 28.738 0.051 0.000 0.911 93 Q HN 0.607 nan 8.270 nan 0.000 0.418 94 Q N 0.474 120.278 119.800 0.007 0.000 2.084 94 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 94 Q C 2.019 178.009 176.000 -0.016 0.000 0.978 94 Q CA 1.526 57.325 55.803 -0.006 0.000 0.844 94 Q CB -0.058 28.669 28.738 -0.017 0.000 0.898 94 Q HN 0.257 nan 8.270 nan 0.000 0.426 95 Q N -0.574 119.211 119.800 -0.025 0.000 2.084 95 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 95 Q C 2.172 178.127 176.000 -0.075 0.000 0.978 95 Q CA 1.535 57.313 55.803 -0.043 0.000 0.844 95 Q CB -0.324 28.384 28.738 -0.049 0.000 0.898 95 Q HN 0.343 nan 8.270 nan 0.000 0.426 96 V N 0.873 120.741 119.914 -0.076 0.000 2.515 96 V HA -0.216 3.905 4.120 0.000 0.000 0.250 96 V C 2.293 178.280 176.094 -0.178 0.000 1.058 96 V CA 1.006 63.211 62.300 -0.158 0.000 1.064 96 V CB -0.426 31.289 31.823 -0.180 0.000 0.675 96 V HN 0.209 nan 8.190 nan 0.000 0.461 97 L N -0.061 121.112 121.223 -0.084 0.000 2.201 97 L HA -0.133 4.208 4.340 0.000 0.000 0.212 97 L C 2.372 179.170 176.870 -0.120 0.000 1.105 97 L CA 1.803 56.590 54.840 -0.088 0.000 0.775 97 L CB -0.572 41.473 42.059 -0.024 0.000 0.913 97 L HN 0.243 nan 8.230 nan 0.000 0.440 98 K N -0.812 119.524 120.400 -0.106 0.000 2.152 98 K HA -0.170 4.150 4.320 0.000 0.000 0.206 98 K C 1.746 178.252 176.600 -0.156 0.000 1.048 98 K CA 1.242 57.468 56.287 -0.101 0.000 0.933 98 K CB -0.108 32.348 32.500 -0.073 0.000 0.721 98 K HN 0.298 nan 8.250 nan 0.000 0.447 99 I N -0.144 120.278 120.570 -0.246 0.000 2.628 99 I HA -0.090 4.080 4.170 0.000 0.000 0.255 99 I C 2.089 177.918 176.117 -0.480 0.000 1.119 99 I CA 1.127 62.209 61.300 -0.364 0.000 1.448 99 I CB -0.972 36.752 38.000 -0.460 0.000 1.133 99 I HN 0.028 nan 8.210 nan 0.000 0.438 100 T N 0.486 114.686 114.554 -0.590 0.000 2.985 100 T HA 0.053 4.403 4.350 0.000 0.000 0.266 100 T C 1.509 175.994 174.700 -0.360 0.000 1.076 100 T CA 1.191 62.789 62.100 -0.837 0.000 1.135 100 T CB -0.257 68.221 68.868 -0.651 0.000 0.890 100 T HN 0.610 nan 8.240 nan 0.000 0.480 101 G N 0.540 109.221 108.800 -0.198 0.000 2.187 101 G HA2 -0.152 3.809 3.960 0.000 0.000 0.261 101 G HA3 -0.152 3.809 3.960 0.000 0.000 0.261 101 G C 1.055 175.930 174.900 -0.042 0.000 1.000 101 G CA 0.643 45.694 45.100 -0.081 0.000 0.718 101 G HN 1.335 nan 8.290 nan 0.000 0.519 102 G N -1.677 107.091 108.800 -0.053 0.000 2.175 102 G HA2 0.028 3.988 3.960 0.000 0.000 0.244 102 G HA3 0.028 3.988 3.960 0.000 0.000 0.244 102 G C 0.736 175.662 174.900 0.043 0.000 0.982 102 G CA 1.307 46.411 45.100 0.006 0.000 0.641 102 G HN 2.172 nan 8.290 nan 0.000 0.527 103 S N -0.190 115.531 115.700 0.034 0.000 2.553 103 S HA 0.103 4.573 4.470 0.000 0.000 0.293 103 S C 1.296 175.987 174.600 0.150 0.000 1.296 103 S CA 1.058 59.329 58.200 0.118 0.000 1.046 103 S CB 0.541 63.888 63.200 0.245 0.000 0.810 103 S HN 0.569 nan 8.310 nan 0.000 0.505 104 N N 1.849 120.650 118.700 0.169 0.000 2.280 104 N HA 0.087 4.827 4.740 0.000 0.000 0.192 104 N C -0.027 175.626 175.510 0.238 0.000 1.109 104 N CA 0.105 53.279 53.050 0.207 0.000 0.855 104 N CB 0.259 38.842 38.487 0.161 0.000 0.974 104 N HN 0.360 nan 8.380 nan 0.000 0.482 105 S N 0.496 116.336 115.700 0.233 0.000 3.170 105 S HA 0.459 4.929 4.470 0.000 0.000 0.257 105 S C -1.014 173.754 174.600 0.280 0.000 1.284 105 S CA -0.398 57.971 58.200 0.281 0.000 0.973 105 S CB -0.580 62.743 63.200 0.205 0.000 1.330 105 S HN -0.026 nan 8.310 nan 0.000 0.493 106 V N 4.319 124.328 119.914 0.157 0.000 2.777 106 V HA 0.625 4.745 4.120 0.000 0.000 0.306 106 V C -0.707 175.171 176.094 -0.361 0.000 1.112 106 V CA -0.761 61.448 62.300 -0.152 0.000 0.917 106 V CB 1.986 33.538 31.823 -0.452 0.000 1.018 106 V HN 0.422 nan 8.190 nan 0.000 0.426 107 V N 5.309 124.892 119.914 -0.553 0.000 2.789 107 V HA 0.722 4.842 4.120 0.000 0.000 0.311 107 V C -1.086 174.826 176.094 -0.303 0.000 1.073 107 V CA -0.370 61.586 62.300 -0.574 0.000 0.921 107 V CB 2.522 33.635 31.823 -1.184 0.000 1.009 107 V HN 0.638 nan 8.190 nan 0.000 0.426 108 V N 7.310 127.175 119.914 -0.082 0.000 2.398 108 V HA 0.518 4.638 4.120 0.000 0.000 0.286 108 V C -0.440 175.727 176.094 0.122 0.000 1.026 108 V CA -0.489 61.842 62.300 0.053 0.000 0.868 108 V CB 1.460 33.415 31.823 0.220 0.000 0.982 108 V HN 0.705 nan 8.190 nan 0.000 0.443 109 L N 4.883 126.165 121.223 0.099 0.000 2.309 109 L HA 0.975 5.315 4.340 0.000 0.000 0.282 109 L C 0.664 177.686 176.870 0.253 0.000 1.036 109 L CA 0.561 55.425 54.840 0.041 0.000 0.806 109 L CB 1.511 43.511 42.059 -0.098 0.000 1.220 109 L HN 0.835 nan 8.230 nan 0.000 0.429 110 G N 0.194 109.138 108.800 0.240 0.000 2.427 110 G HA2 0.439 4.399 3.960 0.000 0.000 0.306 110 G HA3 0.439 4.399 3.960 0.000 0.000 0.306 110 G C -2.190 172.918 174.900 0.346 0.000 1.280 110 G CA -0.489 44.850 45.100 0.399 0.000 0.837 110 G HN 0.624 nan 8.290 nan 0.000 0.482 111 H N 0.063 119.266 119.070 0.223 0.000 2.782 111 H HA 0.578 5.134 4.556 0.000 0.000 0.347 111 H C -0.119 175.272 175.328 0.104 0.000 1.038 111 H CA -0.850 55.279 56.048 0.134 0.000 1.255 111 H CB 1.355 31.124 29.762 0.012 0.000 1.623 111 H HN 0.386 nan 8.280 nan 0.000 0.525 112 R N 4.837 125.131 120.500 -0.344 0.000 2.878 112 R HA 0.030 4.370 4.340 0.000 0.000 0.239 112 R C 1.150 177.025 176.300 -0.708 0.000 1.515 112 R CA -0.072 55.786 56.100 -0.403 0.000 1.210 112 R CB 0.163 30.358 30.300 -0.175 0.000 1.209 112 R HN 0.669 nan 8.270 nan 0.000 0.610 113 K N 1.479 121.485 120.400 -0.658 0.000 1.984 113 K HA -0.147 4.173 4.320 0.000 0.000 0.209 113 K C 0.150 176.619 176.600 -0.218 0.000 1.046 113 K CA 2.034 58.048 56.287 -0.455 0.000 0.934 113 K CB 0.340 32.753 32.500 -0.146 0.000 0.717 113 K HN 0.577 nan 8.250 nan 0.000 0.438 114 D N -3.724 116.597 120.400 -0.131 0.000 2.921 114 D HA 0.246 4.886 4.640 0.000 0.000 0.329 114 D C 0.291 176.578 176.300 -0.020 0.000 1.293 114 D CA -0.158 53.807 54.000 -0.059 0.000 0.964 114 D CB 0.260 41.047 40.800 -0.021 0.000 1.435 114 D HN -0.062 nan 8.370 nan 0.000 0.548 115 A N -0.076 122.750 122.820 0.010 0.000 1.986 115 A HA -0.134 4.186 4.320 0.000 0.000 0.220 115 A C 1.945 179.621 177.584 0.154 0.000 1.171 115 A CA 2.705 54.767 52.037 0.042 0.000 0.640 115 A CB -1.301 17.704 19.000 0.009 0.000 0.811 115 A HN 0.743 nan 8.150 nan 0.000 0.451 116 S N -0.931 114.850 115.700 0.135 0.000 2.607 116 S HA 0.049 4.520 4.470 0.000 0.000 0.224 116 S C 1.217 175.927 174.600 0.185 0.000 0.969 116 S CA 0.960 59.290 58.200 0.216 0.000 0.927 116 S CB -0.296 62.976 63.200 0.120 0.000 0.772 116 S HN 0.376 nan 8.310 nan 0.000 0.533 117 S N 1.259 116.974 115.700 0.025 0.000 2.577 117 S HA 0.169 4.639 4.470 0.000 0.000 0.219 117 S C 1.095 175.400 174.600 -0.493 0.000 0.962 117 S CA -0.164 57.853 58.200 -0.304 0.000 0.921 117 S CB -0.579 62.458 63.200 -0.271 0.000 0.789 117 S HN 0.860 nan 8.310 nan 0.000 0.497 118 Y N 1.630 121.816 120.300 -0.189 0.000 2.241 118 Y HA -0.298 4.253 4.550 0.000 0.000 0.286 118 Y C 1.903 177.698 175.900 -0.174 0.000 1.166 118 Y CA 1.096 59.100 58.100 -0.159 0.000 1.203 118 Y CB -1.570 36.843 38.460 -0.078 0.000 0.977 118 Y HN 0.494 nan 8.280 nan 0.000 0.529 119 Y N -0.421 119.340 120.300 -0.899 0.000 2.421 119 Y HA -0.014 4.537 4.550 0.000 0.000 0.292 119 Y C 1.793 177.613 175.900 -0.133 0.000 1.136 119 Y CA 0.544 58.298 58.100 -0.577 0.000 1.255 119 Y CB -1.158 36.930 38.460 -0.619 0.000 0.991 119 Y HN 0.191 nan 8.280 nan 0.000 0.552 120 L N 1.360 122.160 121.223 -0.706 0.000 2.265 120 L HA -0.215 4.125 4.340 0.000 0.000 0.215 120 L C 1.089 177.743 176.870 -0.360 0.000 1.117 120 L CA 1.702 56.249 54.840 -0.488 0.000 0.782 120 L CB -0.624 40.990 42.059 -0.741 0.000 0.914 120 L HN 0.508 nan 8.230 nan 0.000 0.441 121 N N -0.665 117.872 118.700 -0.272 0.000 2.295 121 N HA 0.039 4.779 4.740 0.000 0.000 0.221 121 N C 0.713 176.162 175.510 -0.101 0.000 1.129 121 N CA 0.183 53.134 53.050 -0.164 0.000 0.836 121 N CB -0.129 38.276 38.487 -0.137 0.000 1.040 121 N HN 0.265 nan 8.380 nan 0.000 0.494 122 L N -0.886 120.245 121.223 -0.153 0.000 2.769 122 L HA 0.391 4.731 4.340 0.000 0.000 0.240 122 L C -0.480 176.033 176.870 -0.594 0.000 1.163 122 L CA -0.150 54.493 54.840 -0.328 0.000 0.962 122 L CB -0.144 41.713 42.059 -0.336 0.000 1.258 122 L HN 0.059 nan 8.230 nan 0.000 0.513 123 F N 0.636 120.578 119.950 -0.013 0.000 2.532 123 F HA 0.322 4.849 4.527 0.000 0.000 0.313 123 F C -1.345 174.400 175.800 -0.092 0.000 1.301 123 F CA -1.935 56.002 58.000 -0.106 0.000 1.154 123 F CB 0.172 39.219 39.000 0.079 0.000 1.335 123 F HN -0.089 nan 8.300 nan 0.000 0.542 124 P HA -0.205 nan 4.420 nan 0.000 0.226 124 P C 1.254 178.552 177.300 -0.003 0.000 1.153 124 P CA 1.082 64.192 63.100 0.017 0.000 0.777 124 P CB 0.223 31.909 31.700 -0.023 0.000 0.794 125 Q N -1.693 118.021 119.800 -0.142 0.000 2.436 125 Q HA -0.084 4.256 4.340 0.000 0.000 0.209 125 Q C 0.005 176.003 176.000 -0.004 0.000 0.965 125 Q CA 0.852 56.547 55.803 -0.180 0.000 0.910 125 Q CB -0.380 28.123 28.738 -0.392 0.000 0.980 125 Q HN 0.283 nan 8.270 nan 0.000 0.491 126 W N 1.238 122.610 121.300 0.120 0.000 2.864 126 W HA 0.441 5.102 4.660 0.000 0.000 0.343 126 W C -0.465 176.112 176.519 0.095 0.000 1.109 126 W CA -1.680 55.715 57.345 0.084 0.000 1.192 126 W CB 0.740 30.229 29.460 0.048 0.000 1.426 126 W HN -0.127 nan 8.180 nan 0.000 0.529 127 D N 0.362 120.929 120.400 0.278 0.000 2.357 127 D HA 0.090 4.730 4.640 0.000 0.000 0.242 127 D C -0.936 175.499 176.300 0.226 0.000 1.153 127 D CA 0.417 54.535 54.000 0.196 0.000 0.918 127 D CB 0.690 41.565 40.800 0.125 0.000 1.181 127 D HN 0.192 nan 8.370 nan 0.000 0.435 128 Y N 1.265 121.621 120.300 0.094 0.000 2.409 128 Y HA 0.450 5.000 4.550 0.000 0.000 0.343 128 Y C -1.504 174.434 175.900 0.063 0.000 0.973 128 Y CA -1.305 56.844 58.100 0.083 0.000 1.064 128 Y CB 1.099 39.624 38.460 0.109 0.000 1.207 128 Y HN 0.143 nan 8.280 nan 0.000 0.452 129 L N 6.505 127.318 121.223 -0.683 0.000 2.353 129 L HA 0.458 4.798 4.340 0.000 0.000 0.270 129 L C -0.986 175.364 176.870 -0.868 0.000 1.003 129 L CA -0.705 53.795 54.840 -0.566 0.000 0.862 129 L CB 0.712 42.628 42.059 -0.239 0.000 1.221 129 L HN 0.737 nan 8.230 nan 0.000 0.430 130 E N 1.718 121.450 120.200 -0.780 0.000 2.344 130 E HA 0.203 4.553 4.350 0.000 0.000 0.270 130 E C 0.839 177.361 176.600 -0.130 0.000 1.021 130 E CA 0.656 56.830 56.400 -0.377 0.000 0.887 130 E CB 1.085 30.761 29.700 -0.040 0.000 0.997 130 E HN 0.684 nan 8.360 nan 0.000 0.429 131 T N 1.481 116.010 114.554 -0.041 0.000 3.044 131 T HA 0.383 4.733 4.350 0.000 0.000 0.250 131 T C 0.977 175.643 174.700 -0.056 0.000 1.081 131 T CA 0.163 62.249 62.100 -0.023 0.000 1.040 131 T CB -0.390 68.474 68.868 -0.007 0.000 0.962 131 T HN 0.866 nan 8.240 nan 0.000 0.506 132 G N 1.246 109.995 108.800 -0.084 0.000 2.829 132 G HA2 -0.127 3.833 3.960 0.000 0.000 0.628 132 G HA3 -0.127 3.833 3.960 0.000 0.000 0.628 132 G C -0.769 173.654 174.900 -0.795 0.000 1.412 132 G CA -0.442 44.525 45.100 -0.221 0.000 0.864 132 G HN 0.876 nan 8.290 nan 0.000 0.544 133 H N -0.024 118.543 119.070 -0.838 0.000 2.610 133 H HA 0.598 5.154 4.556 0.000 0.000 0.336 133 H C -0.282 174.874 175.328 -0.287 0.000 1.087 133 H CA -0.587 54.993 56.048 -0.781 0.000 1.405 133 H CB 0.263 29.860 29.762 -0.275 0.000 1.460 133 H HN 0.452 nan 8.280 nan 0.000 0.538 134 Y N 6.138 126.260 120.300 -0.297 0.000 2.353 134 Y HA 0.299 4.849 4.550 0.000 0.000 0.340 134 Y C -2.115 173.508 175.900 -0.462 0.000 0.972 134 Y CA -3.467 54.492 58.100 -0.235 0.000 1.157 134 Y CB 0.439 38.915 38.460 0.026 0.000 1.157 134 Y HN 0.580 nan 8.280 nan 0.000 0.495 135 P HA 0.162 nan 4.420 nan 0.000 0.282 135 P C -0.649 176.456 177.300 -0.326 0.000 1.259 135 P CA -0.518 62.390 63.100 -0.320 0.000 0.826 135 P CB 1.615 33.192 31.700 -0.205 0.000 1.064 136 D N 1.309 121.443 120.400 -0.443 0.000 2.329 136 D HA 0.318 4.958 4.640 0.000 0.000 0.232 136 D C -1.022 174.951 176.300 -0.545 0.000 1.088 136 D CA -0.131 53.681 54.000 -0.314 0.000 0.835 136 D CB 0.333 41.055 40.800 -0.130 0.000 1.078 136 D HN 0.141 nan 8.370 nan 0.000 0.495 137 F N 1.394 121.258 119.950 -0.143 0.000 2.426 137 F HA 0.245 4.772 4.527 0.000 0.000 0.348 137 F C 0.665 176.343 175.800 -0.205 0.000 1.124 137 F CA -0.621 57.177 58.000 -0.338 0.000 1.008 137 F CB 1.972 40.607 39.000 -0.608 0.000 1.139 137 F HN 0.031 nan 8.300 nan 0.000 0.452 138 S N 1.787 117.487 115.700 0.000 0.000 2.733 138 S HA 0.294 4.764 4.470 0.000 0.000 0.294 138 S C 0.496 175.226 174.600 0.216 0.000 1.149 138 S CA -0.520 57.774 58.200 0.157 0.000 1.034 138 S CB 1.294 64.579 63.200 0.142 0.000 1.015 138 S HN 0.544 nan 8.310 nan 0.000 0.486 139 S N 3.170 119.083 115.700 0.355 0.000 2.400 139 S HA -0.094 4.376 4.470 0.000 0.000 0.232 139 S C 1.808 176.556 174.600 0.246 0.000 1.025 139 S CA 2.013 60.426 58.200 0.356 0.000 0.993 139 S CB -0.297 63.136 63.200 0.389 0.000 0.808 139 S HN 0.867 nan 8.310 nan 0.000 0.478 140 T N 2.165 116.852 114.554 0.221 0.000 2.746 140 T HA -0.044 4.306 4.350 0.000 0.000 0.267 140 T C 2.141 176.957 174.700 0.194 0.000 1.039 140 T CA 1.248 63.471 62.100 0.205 0.000 1.142 140 T CB -0.448 68.530 68.868 0.183 0.000 0.866 140 T HN 0.475 nan 8.240 nan 0.000 0.444 141 A N 0.975 123.896 122.820 0.169 0.000 1.873 141 A HA 0.028 4.348 4.320 0.000 0.000 0.215 141 A C 2.279 179.949 177.584 0.143 0.000 1.186 141 A CA 1.112 53.239 52.037 0.149 0.000 0.616 141 A CB -0.754 18.315 19.000 0.115 0.000 0.823 141 A HN 0.489 nan 8.150 nan 0.000 0.442 142 I N -0.796 119.857 120.570 0.138 0.000 2.226 142 I HA -0.268 3.902 4.170 0.000 0.000 0.245 142 I C 2.782 178.884 176.117 -0.026 0.000 1.100 142 I CA 1.354 62.712 61.300 0.097 0.000 1.374 142 I CB -0.275 37.800 38.000 0.125 0.000 1.057 142 I HN 0.264 nan 8.210 nan 0.000 0.413 143 R N 0.454 120.966 120.500 0.020 0.000 2.081 143 R HA -0.120 4.220 4.340 0.000 0.000 0.235 143 R C 2.428 178.633 176.300 -0.158 0.000 1.131 143 R CA 1.464 57.496 56.100 -0.112 0.000 0.960 143 R CB -0.831 29.534 30.300 0.108 0.000 0.856 143 R HN 0.479 nan 8.270 nan 0.000 0.436 144 G N 0.847 109.697 108.800 0.084 0.000 2.514 144 G HA2 -0.335 3.625 3.960 0.000 0.000 0.217 144 G HA3 -0.335 3.625 3.960 0.000 0.000 0.217 144 G C 1.549 176.464 174.900 0.025 0.000 1.198 144 G CA 1.039 46.215 45.100 0.127 0.000 0.780 144 G HN 0.440 nan 8.290 nan 0.000 0.565 145 A N -0.408 122.473 122.820 0.102 0.000 1.940 145 A HA -0.076 4.244 4.320 0.000 0.000 0.219 145 A C 2.261 179.954 177.584 0.180 0.000 1.176 145 A CA 1.898 54.055 52.037 0.199 0.000 0.631 145 A CB -0.614 18.602 19.000 0.359 0.000 0.814 145 A HN 0.527 nan 8.150 nan 0.000 0.446 146 Y N -0.853 119.295 120.300 -0.252 0.000 2.220 146 Y HA -0.072 4.478 4.550 0.000 0.000 0.291 146 Y C 1.673 177.504 175.900 -0.114 0.000 1.129 146 Y CA 1.361 59.237 58.100 -0.372 0.000 1.161 146 Y CB -0.285 37.724 38.460 -0.751 0.000 0.997 146 Y HN 0.265 nan 8.280 nan 0.000 0.522 147 F N 0.362 120.201 119.950 -0.185 0.000 2.558 147 F HA 0.033 4.561 4.527 0.000 0.000 0.298 147 F C 2.033 177.645 175.800 -0.314 0.000 1.119 147 F CA 0.880 58.614 58.000 -0.443 0.000 1.451 147 F CB -0.503 37.975 39.000 -0.871 0.000 1.091 147 F HN 0.116 nan 8.300 nan 0.000 0.563 148 E N -0.691 119.489 120.200 -0.034 0.000 2.442 148 E HA 0.163 4.513 4.350 0.000 0.000 0.195 148 E C 1.736 178.417 176.600 0.134 0.000 1.030 148 E CA 0.498 56.960 56.400 0.103 0.000 0.869 148 E CB -0.066 29.730 29.700 0.161 0.000 0.857 148 E HN 0.366 nan 8.360 nan 0.000 0.505 149 G N 2.222 111.113 108.800 0.151 0.000 2.143 149 G HA2 -0.306 3.654 3.960 0.000 0.000 0.249 149 G HA3 -0.306 3.654 3.960 0.000 0.000 0.249 149 G C 0.017 175.028 174.900 0.185 0.000 0.981 149 G CA 0.034 45.239 45.100 0.175 0.000 0.665 149 G HN 0.152 nan 8.290 nan 0.000 0.528 150 K N 0.852 121.381 120.400 0.215 0.000 2.180 150 K HA 0.313 4.633 4.320 0.000 0.000 0.250 150 K C 1.180 177.888 176.600 0.179 0.000 1.135 150 K CA -0.197 56.194 56.287 0.174 0.000 1.037 150 K CB 0.456 33.050 32.500 0.156 0.000 1.624 150 K HN 0.492 nan 8.250 nan 0.000 0.382 151 E N 0.812 121.047 120.200 0.058 0.000 2.204 151 E HA -0.149 4.201 4.350 0.000 0.000 0.195 151 E C 1.948 178.334 176.600 -0.358 0.000 0.990 151 E CA 0.890 57.130 56.400 -0.267 0.000 0.821 151 E CB 0.070 29.668 29.700 -0.169 0.000 0.750 151 E HN 0.727 nan 8.360 nan 0.000 0.477 152 G N 1.447 110.169 108.800 -0.131 0.000 2.471 152 G HA2 -0.209 3.751 3.960 0.000 0.000 0.219 152 G HA3 -0.209 3.751 3.960 0.000 0.000 0.219 152 G C 1.122 175.977 174.900 -0.074 0.000 1.125 152 G CA 0.508 45.549 45.100 -0.099 0.000 0.775 152 G HN 0.108 nan 8.290 nan 0.000 0.548 153 D N -1.077 119.316 120.400 -0.013 0.000 2.355 153 D HA 0.049 4.690 4.640 0.000 0.000 0.218 153 D C 1.508 177.893 176.300 0.141 0.000 1.004 153 D CA 0.532 54.574 54.000 0.070 0.000 0.880 153 D CB 0.208 41.089 40.800 0.134 0.000 0.911 153 D HN 0.702 nan 8.370 nan 0.000 0.528 154 Y N -2.619 117.717 120.300 0.060 0.000 2.435 154 Y HA 0.336 4.886 4.550 0.000 0.000 0.270 154 Y C 1.681 177.621 175.900 0.066 0.000 1.093 154 Y CA -0.277 57.863 58.100 0.066 0.000 1.226 154 Y CB -0.302 38.210 38.460 0.087 0.000 1.289 154 Y HN -0.256 nan 8.280 nan 0.000 0.529 155 L N 1.941 122.945 121.223 -0.366 0.000 2.127 155 L HA -0.167 4.173 4.340 0.000 0.000 0.211 155 L C 1.421 178.280 176.870 -0.018 0.000 1.089 155 L CA 2.123 56.850 54.840 -0.188 0.000 0.757 155 L CB -0.299 41.608 42.059 -0.252 0.000 0.899 155 L HN 0.473 nan 8.230 nan 0.000 0.434 156 D N -1.534 118.862 120.400 -0.007 0.000 2.358 156 D HA -0.061 4.579 4.640 0.000 0.000 0.224 156 D C 1.221 177.592 176.300 0.119 0.000 1.123 156 D CA 0.186 54.207 54.000 0.036 0.000 0.833 156 D CB 0.156 40.958 40.800 0.003 0.000 0.946 156 D HN 0.178 nan 8.370 nan 0.000 0.505 157 K N 0.304 120.804 120.400 0.167 0.000 2.355 157 K HA 0.158 4.478 4.320 0.000 0.000 0.198 157 K C 0.783 177.543 176.600 0.267 0.000 1.039 157 K CA 0.085 56.561 56.287 0.315 0.000 1.075 157 K CB 1.884 34.522 32.500 0.231 0.000 0.870 157 K HN 0.247 nan 8.250 nan 0.000 0.540 158 V N -0.893 119.118 119.914 0.163 0.000 2.914 158 V HA 0.569 4.689 4.120 0.000 0.000 0.314 158 V C -2.990 173.131 176.094 0.044 0.000 1.084 158 V CA -3.045 59.313 62.300 0.097 0.000 0.963 158 V CB 2.016 33.919 31.823 0.135 0.000 1.025 158 V HN -0.206 nan 8.190 nan 0.000 0.432 159 P HA 0.225 nan 4.420 nan 0.000 0.266 159 P C -2.214 175.115 177.300 0.049 0.000 1.193 159 P CA -0.848 62.267 63.100 0.025 0.000 0.770 159 P CB -0.014 31.724 31.700 0.063 0.000 0.836 160 P HA -0.260 nan 4.420 nan 0.000 0.216 160 P C 1.238 178.570 177.300 0.054 0.000 1.154 160 P CA 2.121 65.247 63.100 0.043 0.000 0.865 160 P CB -0.378 31.340 31.700 0.030 0.000 0.789 161 A N -0.650 122.202 122.820 0.054 0.000 1.933 161 A HA -0.185 4.136 4.320 0.000 0.000 0.218 161 A C 2.102 179.729 177.584 0.071 0.000 1.175 161 A CA 1.461 53.533 52.037 0.059 0.000 0.628 161 A CB -1.398 17.628 19.000 0.043 0.000 0.814 161 A HN 0.053 nan 8.150 nan 0.000 0.444 162 I N -0.066 120.540 120.570 0.061 0.000 2.202 162 I HA -0.203 3.967 4.170 0.000 0.000 0.242 162 I C 2.980 179.138 176.117 0.068 0.000 1.091 162 I CA 1.281 62.597 61.300 0.026 0.000 1.368 162 I CB -1.779 36.232 38.000 0.017 0.000 1.058 162 I HN 0.353 nan 8.210 nan 0.000 0.410 163 A N 1.096 123.974 122.820 0.096 0.000 1.903 163 A HA -0.266 4.054 4.320 0.000 0.000 0.219 163 A C 1.991 179.657 177.584 0.137 0.000 1.191 163 A CA 2.378 54.496 52.037 0.135 0.000 0.638 163 A CB -0.777 18.284 19.000 0.102 0.000 0.823 163 A HN 0.400 nan 8.150 nan 0.000 0.451 164 D N -1.945 118.522 120.400 0.112 0.000 2.097 164 D HA -0.153 4.487 4.640 0.000 0.000 0.195 164 D C 1.735 178.110 176.300 0.126 0.000 0.989 164 D CA 1.597 55.658 54.000 0.102 0.000 0.827 164 D CB -0.550 40.297 40.800 0.079 0.000 0.966 164 D HN 0.646 nan 8.370 nan 0.000 0.456 165 Y N 1.262 121.570 120.300 0.013 0.000 2.181 165 Y HA -0.154 4.396 4.550 0.000 0.000 0.288 165 Y C 2.277 178.221 175.900 0.072 0.000 1.146 165 Y CA 1.218 59.322 58.100 0.006 0.000 1.164 165 Y CB -0.211 38.186 38.460 -0.104 0.000 0.982 165 Y HN -0.093 nan 8.280 nan 0.000 0.515 166 L N -0.259 121.106 121.223 0.236 0.000 2.012 166 L HA -0.310 4.031 4.340 0.000 0.000 0.210 166 L C 2.516 179.604 176.870 0.363 0.000 1.073 166 L CA 1.812 56.798 54.840 0.245 0.000 0.748 166 L CB -0.696 41.392 42.059 0.048 0.000 0.891 166 L HN 0.268 nan 8.230 nan 0.000 0.431 167 Q N -0.792 119.158 119.800 0.249 0.000 2.135 167 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 167 Q C 2.136 178.190 176.000 0.090 0.000 0.981 167 Q CA 2.305 58.209 55.803 0.168 0.000 0.856 167 Q CB -0.111 28.697 28.738 0.117 0.000 0.902 167 Q HN 0.505 nan 8.270 nan 0.000 0.425 168 T N 0.053 114.640 114.554 0.056 0.000 2.770 168 T HA -0.124 4.226 4.350 0.000 0.000 0.263 168 T C 1.300 176.013 174.700 0.021 0.000 1.039 168 T CA 1.001 63.094 62.100 -0.011 0.000 1.142 168 T CB -0.385 68.424 68.868 -0.100 0.000 0.868 168 T HN 0.297 nan 8.240 nan 0.000 0.435 169 F N 1.904 121.827 119.950 -0.045 0.000 2.171 169 F HA -0.083 4.444 4.527 0.000 0.000 0.300 169 F C 2.591 178.473 175.800 0.138 0.000 1.090 169 F CA 1.136 59.205 58.000 0.115 0.000 1.293 169 F CB -0.357 38.883 39.000 0.400 0.000 1.013 169 F HN 0.064 nan 8.300 nan 0.000 0.486 170 Q N 0.468 120.327 119.800 0.097 0.000 2.325 170 Q HA -0.260 4.081 4.340 0.000 0.000 0.211 170 Q C 1.410 177.154 176.000 -0.427 0.000 0.988 170 Q CA 1.679 57.175 55.803 -0.511 0.000 0.887 170 Q CB -0.114 28.400 28.738 -0.374 0.000 0.915 170 Q HN 0.466 nan 8.270 nan 0.000 0.440 171 K N 0.115 120.396 120.400 -0.199 0.000 2.404 171 K HA 0.046 4.366 4.320 0.000 0.000 0.194 171 K C 0.642 177.171 176.600 -0.117 0.000 1.023 171 K CA 0.071 56.283 56.287 -0.124 0.000 1.094 171 K CB 0.590 33.044 32.500 -0.078 0.000 0.841 171 K HN 0.114 nan 8.250 nan 0.000 0.523 172 S N -0.032 115.544 115.700 -0.207 0.000 2.669 172 S HA 0.171 4.641 4.470 0.000 0.000 0.270 172 S C 0.918 175.438 174.600 -0.134 0.000 1.225 172 S CA -0.737 57.333 58.200 -0.216 0.000 0.991 172 S CB 1.455 64.410 63.200 -0.408 0.000 0.987 172 S HN 0.098 nan 8.310 nan 0.000 0.552 173 E N -0.055 120.084 120.200 -0.102 0.000 2.208 173 E HA -0.044 4.306 4.350 0.000 0.000 0.193 173 E C 2.182 178.739 176.600 -0.072 0.000 0.988 173 E CA 0.438 56.802 56.400 -0.061 0.000 0.828 173 E CB -0.049 29.626 29.700 -0.041 0.000 0.763 173 E HN 0.627 nan 8.360 nan 0.000 0.478 174 R N -0.347 120.084 120.500 -0.115 0.000 2.092 174 R HA -0.173 4.167 4.340 0.000 0.000 0.231 174 R C 2.111 178.381 176.300 -0.050 0.000 1.119 174 R CA 1.144 57.210 56.100 -0.057 0.000 0.970 174 R CB -0.235 30.103 30.300 0.063 0.000 0.864 174 R HN 0.218 nan 8.270 nan 0.000 0.440 175 Y N 0.766 120.873 120.300 -0.322 0.000 2.165 175 Y HA -0.270 4.280 4.550 0.000 0.000 0.286 175 Y C 1.806 177.685 175.900 -0.036 0.000 1.155 175 Y CA 1.596 59.642 58.100 -0.089 0.000 1.164 175 Y CB -0.078 38.281 38.460 -0.169 0.000 0.978 175 Y HN 0.032 nan 8.280 nan 0.000 0.513 176 I N 0.356 120.893 120.570 -0.054 0.000 2.179 176 I HA -0.281 3.889 4.170 0.000 0.000 0.242 176 I C 2.701 178.718 176.117 -0.166 0.000 1.088 176 I CA 1.534 62.771 61.300 -0.105 0.000 1.357 176 I CB -2.003 35.990 38.000 -0.012 0.000 1.051 176 I HN 0.359 nan 8.210 nan 0.000 0.409 177 A N 0.652 123.395 122.820 -0.127 0.000 1.940 177 A HA -0.181 4.139 4.320 0.000 0.000 0.219 177 A C 2.433 179.900 177.584 -0.194 0.000 1.176 177 A CA 1.426 53.386 52.037 -0.127 0.000 0.631 177 A CB -0.779 18.169 19.000 -0.088 0.000 0.814 177 A HN 0.409 nan 8.150 nan 0.000 0.446 178 L N -1.139 119.919 121.223 -0.276 0.000 2.044 178 L HA -0.201 4.139 4.340 0.000 0.000 0.205 178 L C 2.746 179.246 176.870 -0.618 0.000 1.075 178 L CA 1.154 55.708 54.840 -0.478 0.000 0.747 178 L CB -0.621 41.119 42.059 -0.531 0.000 0.903 178 L HN 0.489 nan 8.230 nan 0.000 0.435 179 C N -0.286 118.672 119.300 -0.570 0.000 2.398 179 C HA -0.236 4.224 4.460 0.000 0.000 0.276 179 C C 2.624 177.537 174.990 -0.129 0.000 1.222 179 C CA 1.069 59.877 59.018 -0.349 0.000 1.746 179 C CB -0.821 26.701 27.740 -0.362 0.000 2.039 179 C HN 0.608 nan 8.230 nan 0.000 0.470 180 D N 0.320 120.642 120.400 -0.130 0.000 2.104 180 D HA -0.187 4.453 4.640 0.000 0.000 0.194 180 D C 2.109 178.407 176.300 -0.004 0.000 0.994 180 D CA 1.690 55.662 54.000 -0.047 0.000 0.830 180 D CB -0.325 40.436 40.800 -0.065 0.000 0.959 180 D HN 0.662 nan 8.370 nan 0.000 0.452 181 E N -1.208 118.952 120.200 -0.067 0.000 2.072 181 E HA -0.197 4.154 4.350 0.000 0.000 0.190 181 E C 2.241 178.872 176.600 0.053 0.000 0.982 181 E CA 0.435 56.820 56.400 -0.025 0.000 0.803 181 E CB -0.319 29.320 29.700 -0.101 0.000 0.755 181 E HN 0.345 nan 8.360 nan 0.000 0.453 182 Y N 1.527 121.722 120.300 -0.175 0.000 2.069 182 Y HA -0.382 4.168 4.550 0.000 0.000 0.278 182 Y C 2.528 178.442 175.900 0.024 0.000 1.175 182 Y CA 2.581 60.618 58.100 -0.105 0.000 1.134 182 Y CB -0.368 37.962 38.460 -0.217 0.000 0.965 182 Y HN 0.141 nan 8.280 nan 0.000 0.498 183 Q N 0.100 119.989 119.800 0.147 0.000 2.077 183 Q HA -0.281 4.059 4.340 0.000 0.000 0.206 183 Q C 2.137 178.170 176.000 0.055 0.000 0.989 183 Q CA 2.402 58.260 55.803 0.093 0.000 0.853 183 Q CB -1.174 27.638 28.738 0.124 0.000 0.907 183 Q HN 0.623 nan 8.270 nan 0.000 0.418 184 F N -0.052 119.882 119.950 -0.026 0.000 2.126 184 F HA -0.169 4.358 4.527 0.000 0.000 0.299 184 F C 1.569 177.379 175.800 0.016 0.000 1.096 184 F CA 1.576 59.574 58.000 -0.004 0.000 1.255 184 F CB -0.169 38.820 39.000 -0.018 0.000 0.997 184 F HN 0.158 nan 8.300 nan 0.000 0.479 185 L N -0.276 120.967 121.223 0.033 0.000 2.056 185 L HA -0.193 4.147 4.340 0.000 0.000 0.207 185 L C 2.548 179.342 176.870 -0.126 0.000 1.078 185 L CA 1.253 56.055 54.840 -0.064 0.000 0.749 185 L CB -0.799 41.262 42.059 0.003 0.000 0.901 185 L HN 0.174 nan 8.230 nan 0.000 0.433 186 Q N 0.077 119.753 119.800 -0.207 0.000 2.050 186 Q HA -0.167 4.174 4.340 0.000 0.000 0.202 186 Q C 2.278 178.219 176.000 -0.099 0.000 0.980 186 Q CA 2.121 57.812 55.803 -0.188 0.000 0.840 186 Q CB -0.368 28.211 28.738 -0.265 0.000 0.898 186 Q HN 0.468 nan 8.270 nan 0.000 0.424 187 A N -0.977 121.773 122.820 -0.116 0.000 1.902 187 A HA -0.208 4.112 4.320 0.000 0.000 0.217 187 A C 2.006 179.504 177.584 -0.143 0.000 1.181 187 A CA 1.510 53.476 52.037 -0.117 0.000 0.623 187 A CB -1.020 17.907 19.000 -0.120 0.000 0.818 187 A HN 0.568 nan 8.150 nan 0.000 0.443 188 Y N 0.843 120.933 120.300 -0.349 0.000 2.114 188 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 188 Y C 2.330 178.239 175.900 0.015 0.000 1.143 188 Y CA 2.395 60.325 58.100 -0.284 0.000 1.135 188 Y CB -0.123 38.040 38.460 -0.494 0.000 0.980 188 Y HN 0.266 nan 8.280 nan 0.000 0.499 189 K N -0.424 120.076 120.400 0.167 0.000 2.097 189 K HA -0.259 4.061 4.320 0.000 0.000 0.206 189 K C 2.088 178.757 176.600 0.115 0.000 1.049 189 K CA 1.403 57.809 56.287 0.198 0.000 0.933 189 K CB -0.265 32.325 32.500 0.150 0.000 0.717 189 K HN 0.297 nan 8.250 nan 0.000 0.442 190 Q N 1.603 121.414 119.800 0.019 0.000 2.029 190 Q HA -0.208 4.132 4.340 0.000 0.000 0.209 190 Q C 1.941 177.906 176.000 -0.059 0.000 0.999 190 Q CA 2.427 58.219 55.803 -0.018 0.000 0.857 190 Q CB -0.609 28.101 28.738 -0.047 0.000 0.926 190 Q HN 0.297 nan 8.270 nan 0.000 0.415 191 A N -1.132 121.594 122.820 -0.157 0.000 2.148 191 A HA -0.183 4.137 4.320 0.000 0.000 0.222 191 A C 1.412 178.763 177.584 -0.388 0.000 1.161 191 A CA 1.637 53.485 52.037 -0.315 0.000 0.662 191 A CB -1.011 17.699 19.000 -0.483 0.000 0.799 191 A HN 0.693 nan 8.150 nan 0.000 0.466 192 W N -1.796 119.433 121.300 -0.117 0.000 3.127 192 W HA 0.470 5.130 4.660 0.000 0.000 0.344 192 W C 2.122 178.619 176.519 -0.036 0.000 1.151 192 W CA 0.091 57.401 57.345 -0.059 0.000 1.765 192 W CB 0.178 29.638 29.460 -0.002 0.000 1.085 192 W HN 0.296 nan 8.180 nan 0.000 0.596 193 A N 0.086 122.973 122.820 0.112 0.000 2.019 193 A HA -0.184 4.136 4.320 0.000 0.000 0.219 193 A C 1.902 179.511 177.584 0.041 0.000 1.164 193 A CA 2.147 54.229 52.037 0.073 0.000 0.644 193 A CB -0.965 18.056 19.000 0.036 0.000 0.805 193 A HN 0.210 nan 8.150 nan 0.000 0.449 194 T N -2.887 111.676 114.554 0.015 0.000 3.163 194 T HA 0.598 4.948 4.350 0.000 0.000 0.252 194 T C 0.579 175.284 174.700 0.010 0.000 1.056 194 T CA 0.289 62.385 62.100 -0.006 0.000 0.947 194 T CB -0.308 68.539 68.868 -0.034 0.000 1.016 194 T HN 0.555 nan 8.240 nan 0.000 0.554 195 A N 3.167 126.029 122.820 0.071 0.000 2.407 195 A HA 0.542 4.862 4.320 0.000 0.000 0.248 195 A C -0.354 177.248 177.584 0.031 0.000 1.082 195 A CA -1.347 50.758 52.037 0.114 0.000 0.785 195 A CB 0.355 19.529 19.000 0.289 0.000 1.020 195 A HN 0.288 nan 8.150 nan 0.000 0.489 196 P HA -0.014 nan 4.420 nan 0.000 0.221 196 P C -0.486 176.505 177.300 -0.515 0.000 1.150 196 P CA 1.369 64.327 63.100 -0.236 0.000 0.800 196 P CB 0.011 31.599 31.700 -0.186 0.000 0.787 197 Y N -1.096 119.219 120.300 0.026 0.000 2.605 197 Y HA 0.590 5.140 4.550 0.000 0.000 0.343 197 Y C 0.395 176.285 175.900 -0.016 0.000 1.036 197 Y CA -1.826 56.273 58.100 -0.001 0.000 1.065 197 Y CB 0.740 39.188 38.460 -0.019 0.000 1.288 197 Y HN -0.186 nan 8.280 nan 0.000 0.481 198 A N 3.411 126.302 122.820 0.120 0.000 2.565 198 A HA 0.289 4.609 4.320 0.000 0.000 0.237 198 A C -2.202 175.315 177.584 -0.111 0.000 1.053 198 A CA -0.825 51.215 52.037 0.004 0.000 0.755 198 A CB -0.824 18.170 19.000 -0.010 0.000 0.980 198 A HN 0.444 nan 8.150 nan 0.000 0.506 199 P HA 0.353 nan 4.420 nan 0.000 0.276 199 P C -0.530 176.283 177.300 -0.812 0.000 1.244 199 P CA -0.049 62.637 63.100 -0.691 0.000 0.801 199 P CB 1.006 31.888 31.700 -1.364 0.000 1.006 200 T N -1.005 113.075 114.554 -0.790 0.000 2.840 200 T HA 0.585 4.935 4.350 0.000 0.000 0.287 200 T C -0.471 173.892 174.700 -0.561 0.000 0.991 200 T CA -0.600 61.159 62.100 -0.568 0.000 0.964 200 T CB 0.024 68.745 68.868 -0.247 0.000 0.954 200 T HN 0.056 nan 8.240 nan 0.000 0.438 201 F N 2.351 122.299 119.950 -0.002 0.000 2.385 201 F HA 0.631 5.158 4.527 0.000 0.000 0.336 201 F C 0.472 176.345 175.800 0.122 0.000 1.100 201 F CA -1.783 56.288 58.000 0.119 0.000 1.116 201 F CB 1.027 40.188 39.000 0.268 0.000 1.166 201 F HN 0.465 nan 8.300 nan 0.000 0.511 202 I N 2.537 123.319 120.570 0.353 0.000 2.382 202 I HA 0.372 4.542 4.170 0.000 0.000 0.286 202 I C -0.286 175.935 176.117 0.172 0.000 1.002 202 I CA -0.472 60.971 61.300 0.239 0.000 1.135 202 I CB 1.614 39.722 38.000 0.180 0.000 1.288 202 I HN 0.680 nan 8.210 nan 0.000 0.448 203 T N 1.068 115.689 114.554 0.112 0.000 2.926 203 T HA 0.732 5.082 4.350 0.000 0.000 0.289 203 T C -0.128 174.657 174.700 0.142 0.000 1.054 203 T CA -0.728 61.376 62.100 0.006 0.000 1.015 203 T CB 2.087 70.851 68.868 -0.173 0.000 1.167 203 T HN 0.566 nan 8.240 nan 0.000 0.526 204 T N -0.954 113.661 114.554 0.101 0.000 2.912 204 T HA 0.686 5.036 4.350 0.000 0.000 0.288 204 T C -1.458 173.316 174.700 0.123 0.000 1.030 204 T CA -0.799 61.409 62.100 0.180 0.000 1.020 204 T CB 1.708 70.648 68.868 0.121 0.000 1.056 204 T HN 0.646 nan 8.240 nan 0.000 0.480 205 D N 0.684 121.185 120.400 0.168 0.000 2.738 205 D HA 0.575 5.216 4.640 0.000 0.000 0.237 205 D C -1.001 175.363 176.300 0.107 0.000 1.123 205 D CA -0.489 53.545 54.000 0.057 0.000 0.856 205 D CB 2.320 43.078 40.800 -0.069 0.000 1.552 205 D HN 0.901 nan 8.370 nan 0.000 0.480 206 A N 1.498 124.335 122.820 0.029 0.000 2.287 206 A HA 0.539 4.859 4.320 0.000 0.000 0.317 206 A C -0.485 177.106 177.584 0.012 0.000 1.220 206 A CA -0.609 51.458 52.037 0.050 0.000 0.835 206 A CB 0.917 19.923 19.000 0.010 0.000 1.180 206 A HN 0.292 nan 8.150 nan 0.000 0.500 207 V N 4.305 124.251 119.914 0.053 0.000 2.259 207 V HA 0.266 4.386 4.120 0.000 0.000 0.267 207 V C -0.274 175.921 176.094 0.168 0.000 1.051 207 V CA -0.382 61.960 62.300 0.070 0.000 0.830 207 V CB 0.694 32.534 31.823 0.028 0.000 1.080 207 V HN 0.594 nan 8.190 nan 0.000 0.467 208 V N 5.454 125.443 119.914 0.125 0.000 2.370 208 V HA 0.555 4.675 4.120 0.000 0.000 0.279 208 V C -0.086 176.221 176.094 0.355 0.000 1.029 208 V CA -0.508 61.904 62.300 0.187 0.000 0.870 208 V CB 1.721 33.612 31.823 0.113 0.000 0.984 208 V HN 0.529 nan 8.190 nan 0.000 0.451 209 V N 4.811 124.940 119.914 0.359 0.000 2.638 209 V HA 0.587 4.707 4.120 0.000 0.000 0.306 209 V C -0.482 175.733 176.094 0.201 0.000 1.052 209 V CA -0.502 62.024 62.300 0.376 0.000 0.885 209 V CB 1.749 33.825 31.823 0.422 0.000 0.999 209 V HN 0.932 nan 8.190 nan 0.000 0.424 210 Q N 2.900 122.755 119.800 0.092 0.000 2.289 210 Q HA 0.596 4.936 4.340 0.000 0.000 0.270 210 Q C 0.020 175.977 176.000 -0.072 0.000 1.038 210 Q CA -0.045 55.701 55.803 -0.096 0.000 0.812 210 Q CB 2.038 30.587 28.738 -0.315 0.000 1.300 210 Q HN 1.508 nan 8.270 nan 0.000 0.427 211 A N 2.558 125.374 122.820 -0.007 0.000 2.687 211 A HA -0.141 4.179 4.320 0.000 0.000 0.299 211 A C 0.928 178.641 177.584 0.216 0.000 1.497 211 A CA 1.537 53.603 52.037 0.048 0.000 0.751 211 A CB -2.358 16.616 19.000 -0.042 0.000 1.048 211 A HN 1.984 nan 8.150 nan 0.000 0.464 212 G N -1.938 106.971 108.800 0.181 0.000 2.160 212 G HA2 -0.148 3.813 3.960 0.000 0.000 0.251 212 G HA3 -0.148 3.813 3.960 0.000 0.000 0.251 212 G C -0.203 174.729 174.900 0.055 0.000 1.008 212 G CA 1.072 46.253 45.100 0.135 0.000 0.724 212 G HN 1.925 nan 8.290 nan 0.000 0.514 213 H N -1.781 117.376 119.070 0.144 0.000 2.717 213 H HA 0.632 5.188 4.556 0.000 0.000 0.366 213 H C -0.306 175.262 175.328 0.401 0.000 1.132 213 H CA -0.612 55.587 56.048 0.252 0.000 1.180 213 H CB 2.218 32.122 29.762 0.237 0.000 1.678 213 H HN 0.213 nan 8.280 nan 0.000 0.537 214 V N 3.290 123.459 119.914 0.424 0.000 2.459 214 V HA 0.141 4.261 4.120 0.000 0.000 0.295 214 V C -0.388 175.749 176.094 0.072 0.000 1.029 214 V CA -0.939 61.530 62.300 0.281 0.000 0.874 214 V CB 1.723 33.623 31.823 0.128 0.000 0.985 214 V HN 0.491 nan 8.190 nan 0.000 0.438 215 L N 6.848 127.934 121.223 -0.228 0.000 2.369 215 L HA 0.410 4.750 4.340 0.000 0.000 0.279 215 L C -0.127 176.410 176.870 -0.555 0.000 1.108 215 L CA 0.780 55.163 54.840 -0.761 0.000 0.852 215 L CB 0.140 41.580 42.059 -1.032 0.000 1.169 215 L HN 0.527 nan 8.230 nan 0.000 0.452 216 M N 5.607 124.748 119.600 -0.765 0.000 2.724 216 M HA 0.629 5.109 4.480 0.000 0.000 0.310 216 M C -0.320 175.425 176.300 -0.925 0.000 1.217 216 M CA -0.720 54.106 55.300 -0.791 0.000 0.894 216 M CB 1.770 33.817 32.600 -0.923 0.000 1.719 216 M HN 0.412 nan 8.290 nan 0.000 0.479 217 V N -0.665 118.899 119.914 -0.584 0.000 3.126 217 V HA 0.711 4.832 4.120 0.000 0.000 0.314 217 V C -0.540 175.508 176.094 -0.077 0.000 1.138 217 V CA -1.135 60.983 62.300 -0.303 0.000 1.034 217 V CB 2.436 34.170 31.823 -0.149 0.000 1.075 217 V HN 0.832 nan 8.190 nan 0.000 0.442 218 R N 1.177 121.775 120.500 0.164 0.000 2.368 218 R HA 0.505 4.846 4.340 0.000 0.000 0.302 218 R C -0.352 175.942 176.300 -0.010 0.000 1.002 218 R CA -0.709 55.468 56.100 0.129 0.000 0.929 218 R CB 1.531 31.929 30.300 0.165 0.000 1.073 218 R HN 0.704 nan 8.270 nan 0.000 0.464 219 R N 2.154 122.599 120.500 -0.092 0.000 2.449 219 R HA -0.031 4.309 4.340 0.000 0.000 0.296 219 R C 0.981 177.202 176.300 -0.133 0.000 1.047 219 R CA 0.054 56.049 56.100 -0.175 0.000 1.018 219 R CB 0.720 30.815 30.300 -0.342 0.000 0.962 219 R HN 0.469 nan 8.270 nan 0.000 0.428 220 Q N 0.873 120.606 119.800 -0.112 0.000 2.402 220 Q HA 0.130 4.470 4.340 0.000 0.000 0.206 220 Q C 0.113 176.050 176.000 -0.104 0.000 0.919 220 Q CA 0.524 56.276 55.803 -0.084 0.000 0.923 220 Q CB 0.905 29.612 28.738 -0.051 0.000 1.048 220 Q HN 0.626 nan 8.270 nan 0.000 0.515 221 A N 0.712 123.449 122.820 -0.138 0.000 2.423 221 A HA 0.573 4.893 4.320 0.000 0.000 0.304 221 A C -0.606 176.812 177.584 -0.276 0.000 1.104 221 A CA -0.689 51.252 52.037 -0.160 0.000 0.757 221 A CB 1.415 20.366 19.000 -0.083 0.000 1.313 221 A HN -0.033 nan 8.150 nan 0.000 0.423 222 K N 1.124 121.261 120.400 -0.438 0.000 2.107 222 K HA 0.449 4.769 4.320 0.000 0.000 0.251 222 K C -2.288 173.935 176.600 -0.627 0.000 1.012 222 K CA -1.414 54.456 56.287 -0.695 0.000 0.920 222 K CB 0.268 32.017 32.500 -1.252 0.000 1.033 222 K HN 0.542 nan 8.250 nan 0.000 0.478 223 P HA 0.065 nan 4.420 nan 0.000 0.279 223 P C 0.113 177.303 177.300 -0.185 0.000 1.282 223 P CA -0.181 62.745 63.100 -0.290 0.000 0.788 223 P CB 0.226 31.909 31.700 -0.028 0.000 1.139 224 G N -1.231 107.519 108.800 -0.084 0.000 2.221 224 G HA2 -0.238 3.722 3.960 0.000 0.000 0.265 224 G HA3 -0.238 3.722 3.960 0.000 0.000 0.265 224 G C -0.176 174.590 174.900 -0.223 0.000 1.041 224 G CA -0.029 45.028 45.100 -0.072 0.000 0.807 224 G HN 0.598 nan 8.290 nan 0.000 0.502 225 L N 0.178 121.274 121.223 -0.211 0.000 2.513 225 L HA 0.493 4.833 4.340 0.000 0.000 0.272 225 L C 1.611 178.401 176.870 -0.135 0.000 1.187 225 L CA 1.950 56.673 54.840 -0.195 0.000 0.895 225 L CB 0.473 42.417 42.059 -0.191 0.000 1.147 225 L HN 1.554 nan 8.230 nan 0.000 0.483 226 G N 3.624 112.353 108.800 -0.118 0.000 2.159 226 G HA2 -0.243 3.717 3.960 0.000 0.000 0.256 226 G HA3 -0.243 3.717 3.960 0.000 0.000 0.256 226 G C 0.209 175.079 174.900 -0.049 0.000 0.977 226 G CA 0.328 45.386 45.100 -0.070 0.000 0.652 226 G HN 0.585 nan 8.290 nan 0.000 0.531 227 L N 0.384 121.561 121.223 -0.076 0.000 2.421 227 L HA 0.558 4.898 4.340 0.000 0.000 0.263 227 L C 1.281 178.143 176.870 -0.014 0.000 1.122 227 L CA -1.076 53.743 54.840 -0.035 0.000 0.804 227 L CB 0.939 42.991 42.059 -0.011 0.000 1.150 227 L HN 0.042 nan 8.230 nan 0.000 0.457 228 I N 1.472 122.066 120.570 0.040 0.000 2.529 228 I HA 0.371 4.541 4.170 0.000 0.000 0.284 228 I C 0.339 176.464 176.117 0.013 0.000 1.082 228 I CA 0.373 61.710 61.300 0.062 0.000 1.406 228 I CB 1.069 39.131 38.000 0.103 0.000 1.405 228 I HN 0.684 nan 8.210 nan 0.000 0.548 229 A N 6.229 129.042 122.820 -0.012 0.000 2.609 229 A HA 0.702 5.022 4.320 0.000 0.000 0.291 229 A C -0.929 176.707 177.584 0.087 0.000 1.096 229 A CA -0.713 51.410 52.037 0.143 0.000 0.684 229 A CB 0.960 19.994 19.000 0.057 0.000 1.282 229 A HN 0.552 nan 8.150 nan 0.000 0.412 230 L N 1.140 122.483 121.223 0.200 0.000 2.452 230 L HA 0.320 4.660 4.340 0.000 0.000 0.267 230 L C -2.051 174.775 176.870 -0.075 0.000 1.188 230 L CA -1.594 53.183 54.840 -0.104 0.000 0.821 230 L CB 0.564 42.421 42.059 -0.337 0.000 1.102 230 L HN 0.406 nan 8.230 nan 0.000 0.470 231 P HA 0.219 nan 4.420 nan 0.000 0.271 231 P C -0.336 176.933 177.300 -0.052 0.000 1.233 231 P CA 0.045 63.093 63.100 -0.088 0.000 0.764 231 P CB 0.895 32.527 31.700 -0.113 0.000 0.825 232 G N 1.274 110.062 108.800 -0.020 0.000 2.559 232 G HA2 0.713 4.673 3.960 0.000 0.000 0.291 232 G HA3 0.713 4.673 3.960 0.000 0.000 0.291 232 G C -1.160 173.736 174.900 -0.007 0.000 1.424 232 G CA -0.311 44.786 45.100 -0.005 0.000 0.786 232 G HN 0.679 nan 8.290 nan 0.000 0.485 233 G N -1.646 107.141 108.800 -0.022 0.000 2.428 233 G HA2 0.553 4.513 3.960 0.000 0.000 0.304 233 G HA3 0.553 4.513 3.960 0.000 0.000 0.304 233 G C -1.529 173.334 174.900 -0.062 0.000 1.303 233 G CA -0.866 44.211 45.100 -0.039 0.000 0.825 233 G HN 0.574 nan 8.290 nan 0.000 0.484 234 F N 0.040 120.038 119.950 0.081 0.000 2.429 234 F HA 0.469 4.996 4.527 0.000 0.000 0.348 234 F C 0.953 176.803 175.800 0.084 0.000 1.109 234 F CA -0.218 57.844 58.000 0.103 0.000 1.232 234 F CB 1.169 40.240 39.000 0.118 0.000 1.157 234 F HN 0.230 nan 8.300 nan 0.000 0.564 235 I N 4.196 124.916 120.570 0.249 0.000 2.471 235 I HA 0.086 4.256 4.170 0.000 0.000 0.286 235 I C 0.033 176.244 176.117 0.157 0.000 1.079 235 I CA -0.236 61.151 61.300 0.146 0.000 1.398 235 I CB -0.070 37.984 38.000 0.091 0.000 1.403 235 I HN 0.482 nan 8.210 nan 0.000 0.530 236 K N 5.718 126.180 120.400 0.105 0.000 2.107 236 K HA 0.181 4.501 4.320 0.000 0.000 0.251 236 K C 0.923 177.565 176.600 0.070 0.000 1.012 236 K CA -0.574 55.767 56.287 0.090 0.000 0.920 236 K CB 0.548 33.087 32.500 0.064 0.000 1.033 236 K HN 0.529 nan 8.250 nan 0.000 0.478 237 Q N 0.738 120.576 119.800 0.064 0.000 2.224 237 Q HA -0.076 4.264 4.340 0.000 0.000 0.203 237 Q C 0.345 176.366 176.000 0.035 0.000 0.970 237 Q CA 1.302 57.138 55.803 0.054 0.000 0.865 237 Q CB 0.119 28.889 28.738 0.052 0.000 0.922 237 Q HN 0.472 nan 8.270 nan 0.000 0.445 238 N N 1.048 119.765 118.700 0.028 0.000 2.235 238 N HA 0.044 4.784 4.740 0.000 0.000 0.231 238 N C -0.467 175.048 175.510 0.008 0.000 1.177 238 N CA 0.102 53.162 53.050 0.016 0.000 0.874 238 N CB 0.905 39.401 38.487 0.015 0.000 1.097 238 N HN 0.426 nan 8.380 nan 0.000 0.518 239 E N -0.001 120.203 120.200 0.007 0.000 2.244 239 E HA 0.355 4.705 4.350 0.000 0.000 0.266 239 E C -0.245 176.345 176.600 -0.017 0.000 0.914 239 E CA -0.769 55.627 56.400 -0.006 0.000 0.794 239 E CB 1.229 30.925 29.700 -0.007 0.000 1.210 239 E HN -0.044 nan 8.360 nan 0.000 0.414 240 T N -0.008 114.527 114.554 -0.031 0.000 2.860 240 T HA 0.133 4.483 4.350 0.000 0.000 0.299 240 T C 1.494 176.148 174.700 -0.076 0.000 1.045 240 T CA -0.608 61.465 62.100 -0.045 0.000 1.071 240 T CB 0.549 69.391 68.868 -0.043 0.000 0.985 240 T HN 0.565 nan 8.240 nan 0.000 0.537 241 L N 1.510 122.679 121.223 -0.090 0.000 2.021 241 L HA -0.159 4.181 4.340 0.000 0.000 0.215 241 L C 2.943 179.647 176.870 -0.278 0.000 1.074 241 L CA 1.222 55.983 54.840 -0.133 0.000 0.760 241 L CB -0.882 41.136 42.059 -0.068 0.000 0.889 241 L HN 0.599 nan 8.230 nan 0.000 0.433 242 V N -0.414 119.308 119.914 -0.319 0.000 2.295 242 V HA -0.288 3.832 4.120 0.000 0.000 0.246 242 V C 2.416 178.348 176.094 -0.270 0.000 1.049 242 V CA 1.900 63.933 62.300 -0.445 0.000 1.024 242 V CB -0.432 31.227 31.823 -0.273 0.000 0.648 242 V HN 0.444 nan 8.190 nan 0.000 0.447 243 E N 0.090 120.196 120.200 -0.157 0.000 2.058 243 E HA -0.204 4.147 4.350 0.000 0.000 0.194 243 E C 2.303 178.848 176.600 -0.091 0.000 0.997 243 E CA 1.411 57.751 56.400 -0.100 0.000 0.801 243 E CB -0.594 29.068 29.700 -0.062 0.000 0.746 243 E HN 0.645 nan 8.360 nan 0.000 0.450 244 G N 1.495 110.242 108.800 -0.088 0.000 2.459 244 G HA2 -0.321 3.639 3.960 0.000 0.000 0.217 244 G HA3 -0.321 3.639 3.960 0.000 0.000 0.217 244 G C 1.469 176.329 174.900 -0.067 0.000 1.183 244 G CA 0.977 46.044 45.100 -0.055 0.000 0.776 244 G HN 0.113 nan 8.290 nan 0.000 0.552 245 M N 0.391 119.912 119.600 -0.132 0.000 2.082 245 M HA -0.057 4.423 4.480 0.000 0.000 0.258 245 M C 2.663 178.901 176.300 -0.104 0.000 1.071 245 M CA 1.568 56.786 55.300 -0.136 0.000 1.103 245 M CB -0.756 31.643 32.600 -0.335 0.000 1.307 245 M HN 0.267 nan 8.290 nan 0.000 0.409 246 L N -0.910 120.238 121.223 -0.125 0.000 2.046 246 L HA -0.239 4.101 4.340 0.000 0.000 0.208 246 L C 2.769 179.608 176.870 -0.052 0.000 1.077 246 L CA 1.358 56.150 54.840 -0.081 0.000 0.747 246 L CB -0.909 41.102 42.059 -0.079 0.000 0.896 246 L HN 0.384 nan 8.230 nan 0.000 0.432 247 R N 0.434 120.906 120.500 -0.046 0.000 2.094 247 R HA -0.261 4.079 4.340 0.000 0.000 0.239 247 R C 2.264 178.553 176.300 -0.018 0.000 1.137 247 R CA 2.280 58.365 56.100 -0.025 0.000 0.943 247 R CB -0.106 30.184 30.300 -0.017 0.000 0.850 247 R HN 0.263 nan 8.270 nan 0.000 0.433 248 E N 0.298 120.487 120.200 -0.018 0.000 2.107 248 E HA -0.152 4.198 4.350 0.000 0.000 0.191 248 E C 1.895 178.480 176.600 -0.025 0.000 0.982 248 E CA 0.784 57.179 56.400 -0.010 0.000 0.809 248 E CB -0.243 29.457 29.700 0.001 0.000 0.756 248 E HN 0.260 nan 8.360 nan 0.000 0.459 249 L N 0.804 122.006 121.223 -0.037 0.000 2.012 249 L HA -0.197 4.143 4.340 0.000 0.000 0.210 249 L C 1.756 178.598 176.870 -0.047 0.000 1.073 249 L CA 1.919 56.729 54.840 -0.050 0.000 0.748 249 L CB -0.452 41.577 42.059 -0.050 0.000 0.891 249 L HN -0.035 nan 8.230 nan 0.000 0.431 250 K N 0.169 120.548 120.400 -0.034 0.000 2.057 250 K HA -0.182 4.138 4.320 0.000 0.000 0.207 250 K C 2.091 178.678 176.600 -0.022 0.000 1.049 250 K CA 1.841 58.113 56.287 -0.025 0.000 0.931 250 K CB -0.477 32.013 32.500 -0.017 0.000 0.714 250 K HN 0.551 nan 8.250 nan 0.000 0.440 251 E N 0.729 120.919 120.200 -0.017 0.000 2.058 251 E HA -0.186 4.164 4.350 0.000 0.000 0.194 251 E C 1.856 178.446 176.600 -0.018 0.000 0.997 251 E CA 1.282 57.675 56.400 -0.011 0.000 0.801 251 E CB 0.076 29.776 29.700 -0.001 0.000 0.746 251 E HN 0.393 nan 8.360 nan 0.000 0.450 252 E N -0.889 119.293 120.200 -0.030 0.000 2.318 252 E HA -0.053 4.297 4.350 0.000 0.000 0.193 252 E C 1.856 178.424 176.600 -0.054 0.000 0.998 252 E CA 1.377 57.753 56.400 -0.040 0.000 0.859 252 E CB 0.432 30.102 29.700 -0.050 0.000 0.812 252 E HN 0.301 nan 8.360 nan 0.000 0.492 253 T N -2.573 111.942 114.554 -0.064 0.000 2.958 253 T HA 0.090 4.440 4.350 0.000 0.000 0.256 253 T C 0.812 175.483 174.700 -0.049 0.000 0.983 253 T CA -0.437 61.614 62.100 -0.082 0.000 0.924 253 T CB 0.399 69.176 68.868 -0.151 0.000 1.136 253 T HN -0.111 nan 8.240 nan 0.000 0.506 254 R N 0.515 120.997 120.500 -0.031 0.000 3.627 254 R HA -0.133 4.207 4.340 0.000 0.000 0.281 254 R C -0.063 176.236 176.300 -0.002 0.000 1.140 254 R CA 0.359 56.452 56.100 -0.011 0.000 0.761 254 R CB -2.848 27.451 30.300 -0.001 0.000 1.181 254 R HN 0.578 nan 8.270 nan 0.000 0.472 255 L N 1.737 122.952 121.223 -0.013 0.000 2.601 255 L HA -0.027 4.313 4.340 0.000 0.000 0.277 255 L C 0.709 177.602 176.870 0.040 0.000 1.219 255 L CA 0.884 55.733 54.840 0.016 0.000 0.915 255 L CB 0.416 42.476 42.059 0.002 0.000 1.160 255 L HN -0.085 nan 8.230 nan 0.000 0.494 256 K N 5.289 125.728 120.400 0.065 0.000 2.480 256 K HA 0.308 4.628 4.320 0.000 0.000 0.241 256 K C -1.318 175.315 176.600 0.055 0.000 1.261 256 K CA 0.044 56.362 56.287 0.053 0.000 1.193 256 K CB -0.401 32.130 32.500 0.053 0.000 1.598 256 K HN 0.453 nan 8.250 nan 0.000 0.278 257 V N 2.570 122.512 119.914 0.045 0.000 2.733 257 V HA 0.283 4.403 4.120 0.000 0.000 0.306 257 V C -2.432 173.674 176.094 0.020 0.000 1.084 257 V CA -2.237 60.086 62.300 0.037 0.000 0.905 257 V CB 2.195 34.050 31.823 0.053 0.000 1.010 257 V HN 0.289 nan 8.190 nan 0.000 0.424 258 P HA 0.236 nan 4.420 nan 0.000 0.268 258 P C 1.141 178.441 177.300 -0.000 0.000 1.204 258 P CA -0.012 63.090 63.100 0.004 0.000 0.768 258 P CB 0.682 32.384 31.700 0.002 0.000 0.842 259 L N 4.814 126.034 121.223 -0.005 0.000 2.034 259 L HA -0.215 4.125 4.340 0.000 0.000 0.217 259 L C -0.576 176.285 176.870 -0.014 0.000 1.077 259 L CA 2.302 57.134 54.840 -0.013 0.000 0.769 259 L CB -2.026 40.023 42.059 -0.017 0.000 0.890 259 L HN 0.435 nan 8.230 nan 0.000 0.435 260 P HA -0.168 nan 4.420 nan 0.000 0.218 260 P C 1.837 179.130 177.300 -0.011 0.000 1.148 260 P CA 1.193 64.286 63.100 -0.011 0.000 0.822 260 P CB 0.043 31.738 31.700 -0.008 0.000 0.784 261 V N -1.170 118.739 119.914 -0.008 0.000 2.535 261 V HA -0.117 4.003 4.120 0.000 0.000 0.246 261 V C 1.994 178.082 176.094 -0.011 0.000 1.045 261 V CA 1.176 63.471 62.300 -0.009 0.000 1.058 261 V CB -1.060 30.759 31.823 -0.006 0.000 0.689 261 V HN -0.051 nan 8.190 nan 0.000 0.461 262 L N -0.041 121.178 121.223 -0.007 0.000 1.990 262 L HA -0.219 4.121 4.340 0.000 0.000 0.213 262 L C 2.882 179.741 176.870 -0.020 0.000 1.072 262 L CA 2.455 57.289 54.840 -0.010 0.000 0.755 262 L CB -0.726 41.327 42.059 -0.009 0.000 0.889 262 L HN 0.270 nan 8.230 nan 0.000 0.432 263 R N -0.186 120.300 120.500 -0.023 0.000 2.094 263 R HA -0.184 4.157 4.340 0.000 0.000 0.239 263 R C 2.224 178.515 176.300 -0.015 0.000 1.137 263 R CA 1.706 57.792 56.100 -0.024 0.000 0.943 263 R CB -0.728 29.557 30.300 -0.024 0.000 0.850 263 R HN 0.473 nan 8.270 nan 0.000 0.433 264 G N -1.279 107.512 108.800 -0.015 0.000 2.534 264 G HA2 -0.139 3.821 3.960 0.000 0.000 0.217 264 G HA3 -0.139 3.821 3.960 0.000 0.000 0.217 264 G C 0.938 175.823 174.900 -0.024 0.000 1.128 264 G CA 0.472 45.563 45.100 -0.015 0.000 0.784 264 G HN 0.250 nan 8.290 nan 0.000 0.542 265 S N 0.153 115.834 115.700 -0.032 0.000 2.671 265 S HA 0.270 4.740 4.470 0.000 0.000 0.220 265 S C 0.587 175.140 174.600 -0.079 0.000 0.951 265 S CA -0.349 57.817 58.200 -0.057 0.000 0.932 265 S CB 0.018 63.185 63.200 -0.054 0.000 0.777 265 S HN 0.284 nan 8.310 nan 0.000 0.508 266 I N 2.563 123.111 120.570 -0.037 0.000 2.363 266 I HA 0.063 4.233 4.170 0.000 0.000 0.292 266 I C 1.321 177.420 176.117 -0.030 0.000 1.075 266 I CA -0.338 60.955 61.300 -0.012 0.000 1.333 266 I CB 1.088 39.140 38.000 0.086 0.000 1.415 266 I HN 0.064 nan 8.210 nan 0.000 0.502 267 V N 1.403 121.249 119.914 -0.115 0.000 2.825 267 V HA 0.239 4.359 4.120 0.000 0.000 0.246 267 V C 0.372 176.492 176.094 0.044 0.000 1.068 267 V CA 0.942 63.191 62.300 -0.084 0.000 1.088 267 V CB 0.057 31.744 31.823 -0.227 0.000 0.733 267 V HN 0.732 nan 8.190 nan 0.000 0.468 268 D N -0.801 119.662 120.400 0.104 0.000 2.622 268 D HA 0.634 5.274 4.640 0.000 0.000 0.255 268 D C -1.079 175.322 176.300 0.169 0.000 1.246 268 D CA 0.495 54.624 54.000 0.215 0.000 0.795 268 D CB 2.356 43.408 40.800 0.421 0.000 1.369 268 D HN 0.549 nan 8.370 nan 0.000 0.425 269 S N 0.258 116.061 115.700 0.172 0.000 2.579 269 S HA 0.742 5.212 4.470 0.000 0.000 0.272 269 S C -1.510 173.184 174.600 0.157 0.000 1.141 269 S CA -0.683 57.518 58.200 0.000 0.000 0.843 269 S CB 2.077 64.943 63.200 -0.557 0.000 1.122 269 S HN 0.590 nan 8.310 nan 0.000 0.468 270 H N -0.430 118.617 119.070 -0.038 0.000 3.038 270 H HA 0.606 5.162 4.556 0.000 0.000 0.362 270 H C -1.697 173.316 175.328 -0.526 0.000 1.167 270 H CA -0.473 55.361 56.048 -0.356 0.000 1.197 270 H CB 1.771 31.118 29.762 -0.691 0.000 1.840 270 H HN 0.669 nan 8.280 nan 0.000 0.540 271 V N 5.489 124.764 119.914 -1.067 0.000 2.432 271 V HA 0.256 4.377 4.120 0.000 0.000 0.275 271 V C -0.511 175.015 176.094 -0.948 0.000 1.043 271 V CA -0.188 61.612 62.300 -0.833 0.000 0.925 271 V CB 0.304 31.696 31.823 -0.718 0.000 0.985 271 V HN 0.550 nan 8.190 nan 0.000 0.466 272 F N 4.072 123.796 119.950 -0.377 0.000 2.388 272 F HA 0.460 4.987 4.527 0.000 0.000 0.358 272 F C 0.490 176.237 175.800 -0.089 0.000 1.122 272 F CA -0.772 57.052 58.000 -0.294 0.000 1.056 272 F CB 1.605 40.409 39.000 -0.327 0.000 1.155 272 F HN 0.653 nan 8.300 nan 0.000 0.461 273 D N 1.468 121.961 120.400 0.156 0.000 2.740 273 D HA 0.223 4.863 4.640 0.000 0.000 0.301 273 D C -0.023 176.360 176.300 0.139 0.000 1.408 273 D CA -0.326 53.732 54.000 0.096 0.000 0.808 273 D CB -0.049 40.730 40.800 -0.033 0.000 1.128 273 D HN 0.366 nan 8.370 nan 0.000 0.465 274 A N 1.723 124.685 122.820 0.237 0.000 2.524 274 A HA 0.367 4.687 4.320 0.000 0.000 0.250 274 A C -1.258 176.326 177.584 0.001 0.000 1.078 274 A CA -0.703 51.344 52.037 0.017 0.000 0.761 274 A CB 0.490 19.370 19.000 -0.200 0.000 1.012 274 A HN 0.007 nan 8.150 nan 0.000 0.500 275 P HA -0.151 nan 4.420 nan 0.000 0.217 275 P C 1.279 178.575 177.300 -0.006 0.000 1.151 275 P CA 1.979 65.071 63.100 -0.015 0.000 0.849 275 P CB 0.240 31.922 31.700 -0.030 0.000 0.787 276 G N -0.478 108.307 108.800 -0.025 0.000 3.371 276 G HA2 -0.040 3.920 3.960 0.000 0.000 0.248 276 G HA3 -0.040 3.920 3.960 0.000 0.000 0.248 276 G C 1.239 176.117 174.900 -0.037 0.000 1.161 276 G CA -0.248 44.840 45.100 -0.021 0.000 0.796 276 G HN 0.280 nan 8.290 nan 0.000 0.539 277 R N -0.241 120.242 120.500 -0.028 0.000 2.117 277 R HA -0.023 4.317 4.340 0.000 0.000 0.243 277 R C 0.982 177.231 176.300 -0.085 0.000 1.143 277 R CA 1.330 57.406 56.100 -0.041 0.000 0.968 277 R CB -0.339 29.984 30.300 0.039 0.000 0.863 277 R HN 0.216 nan 8.270 nan 0.000 0.444 278 S N -0.809 114.864 115.700 -0.046 0.000 2.521 278 S HA 0.381 4.851 4.470 0.000 0.000 0.295 278 S C 0.430 175.024 174.600 -0.010 0.000 1.098 278 S CA -0.918 57.244 58.200 -0.062 0.000 0.999 278 S CB 1.750 64.940 63.200 -0.016 0.000 1.034 278 S HN 0.256 nan 8.310 nan 0.000 0.483 279 L N 4.293 125.506 121.223 -0.018 0.000 2.554 279 L HA 0.141 4.481 4.340 0.000 0.000 0.226 279 L C 2.448 179.348 176.870 0.050 0.000 1.137 279 L CA 0.416 55.270 54.840 0.022 0.000 0.863 279 L CB -0.265 41.806 42.059 0.020 0.000 0.985 279 L HN 0.727 nan 8.230 nan 0.000 0.451 280 R N 0.293 120.815 120.500 0.037 0.000 2.307 280 R HA 0.226 4.566 4.340 0.000 0.000 0.199 280 R C 0.631 177.056 176.300 0.208 0.000 1.000 280 R CA 0.716 56.825 56.100 0.015 0.000 1.023 280 R CB 0.005 30.168 30.300 -0.228 0.000 0.908 280 R HN 0.139 nan 8.270 nan 0.000 0.473 281 G N 0.669 109.603 108.800 0.224 0.000 2.347 281 G HA2 -0.093 3.867 3.960 0.000 0.000 0.477 281 G HA3 -0.093 3.867 3.960 0.000 0.000 0.477 281 G C -1.694 173.356 174.900 0.250 0.000 1.349 281 G CA -0.784 44.496 45.100 0.301 0.000 1.000 281 G HN 0.245 nan 8.290 nan 0.000 0.605 282 R N 0.430 121.003 120.500 0.121 0.000 2.457 282 R HA 0.498 4.838 4.340 0.000 0.000 0.335 282 R C -0.005 176.385 176.300 0.150 0.000 1.003 282 R CA 0.859 56.999 56.100 0.066 0.000 1.003 282 R CB -0.485 29.792 30.300 -0.037 0.000 0.950 282 R HN 0.550 nan 8.270 nan 0.000 0.428 283 T N 6.284 120.944 114.554 0.176 0.000 2.791 283 T HA 0.435 4.785 4.350 0.000 0.000 0.288 283 T C 0.052 174.824 174.700 0.120 0.000 0.999 283 T CA -0.481 61.740 62.100 0.202 0.000 0.952 283 T CB 0.652 69.623 68.868 0.172 0.000 0.938 283 T HN 0.439 nan 8.240 nan 0.000 0.444 284 I N 2.557 123.195 120.570 0.114 0.000 2.354 284 I HA 0.417 4.587 4.170 0.000 0.000 0.292 284 I C 0.404 176.579 176.117 0.097 0.000 0.989 284 I CA -0.507 60.836 61.300 0.070 0.000 1.188 284 I CB 1.875 39.892 38.000 0.029 0.000 1.342 284 I HN 0.478 nan 8.210 nan 0.000 0.457 285 T N 5.035 119.624 114.554 0.058 0.000 2.885 285 T HA 0.424 4.774 4.350 0.000 0.000 0.285 285 T C -0.701 174.008 174.700 0.015 0.000 1.019 285 T CA -0.475 61.699 62.100 0.124 0.000 1.010 285 T CB 0.635 69.587 68.868 0.139 0.000 1.022 285 T HN 0.444 nan 8.240 nan 0.000 0.466 286 H N 2.391 121.536 119.070 0.124 0.000 2.581 286 H HA 0.583 5.139 4.556 0.000 0.000 0.308 286 H C -0.200 175.241 175.328 0.189 0.000 1.040 286 H CA -0.684 55.435 56.048 0.117 0.000 1.231 286 H CB 1.209 31.102 29.762 0.217 0.000 1.396 286 H HN 0.688 nan 8.280 nan 0.000 0.467 287 A N 4.282 127.223 122.820 0.202 0.000 2.305 287 A HA 0.522 4.842 4.320 0.000 0.000 0.322 287 A C -1.273 176.367 177.584 0.093 0.000 1.187 287 A CA -0.552 51.654 52.037 0.282 0.000 0.825 287 A CB 0.552 19.809 19.000 0.428 0.000 1.164 287 A HN 0.641 nan 8.150 nan 0.000 0.498 288 Y N 1.283 121.665 120.300 0.137 0.000 2.328 288 Y HA 0.441 4.992 4.550 0.000 0.000 0.336 288 Y C -0.463 175.389 175.900 -0.080 0.000 0.960 288 Y CA -0.507 57.622 58.100 0.049 0.000 1.134 288 Y CB 1.768 40.256 38.460 0.046 0.000 1.166 288 Y HN 0.652 nan 8.280 nan 0.000 0.464 289 F N 5.672 125.379 119.950 -0.405 0.000 2.404 289 F HA 0.528 5.055 4.527 0.000 0.000 0.358 289 F C -0.751 174.925 175.800 -0.207 0.000 1.120 289 F CA -1.781 55.861 58.000 -0.597 0.000 1.144 289 F CB 0.036 38.386 39.000 -1.084 0.000 1.133 289 F HN 0.324 nan 8.300 nan 0.000 0.495 290 I N 5.780 126.295 120.570 -0.092 0.000 2.389 290 I HA 0.241 4.411 4.170 0.000 0.000 0.288 290 I C -0.684 175.265 176.117 -0.280 0.000 0.999 290 I CA -0.637 60.559 61.300 -0.173 0.000 1.129 290 I CB 1.837 39.826 38.000 -0.018 0.000 1.288 290 I HN 0.467 nan 8.210 nan 0.000 0.444 291 Q N 6.659 126.232 119.800 -0.379 0.000 2.394 291 Q HA 0.490 4.830 4.340 0.000 0.000 0.259 291 Q C -1.222 174.692 176.000 -0.142 0.000 1.021 291 Q CA -0.513 55.096 55.803 -0.322 0.000 0.805 291 Q CB 1.116 29.581 28.738 -0.456 0.000 1.226 291 Q HN 0.593 nan 8.270 nan 0.000 0.476 292 L N 5.642 126.828 121.223 -0.062 0.000 2.380 292 L HA 0.370 4.710 4.340 0.000 0.000 0.273 292 L C -1.918 174.915 176.870 -0.061 0.000 1.138 292 L CA -2.029 52.786 54.840 -0.042 0.000 0.832 292 L CB 0.441 42.495 42.059 -0.007 0.000 1.124 292 L HN 0.494 nan 8.230 nan 0.000 0.454 293 P HA 0.024 nan 4.420 nan 0.000 0.264 293 P C 0.167 177.430 177.300 -0.061 0.000 1.193 293 P CA -0.120 62.949 63.100 -0.051 0.000 0.763 293 P CB 0.510 32.186 31.700 -0.040 0.000 0.810 294 G N 1.740 110.506 108.800 -0.057 0.000 2.664 294 G HA2 0.445 4.405 3.960 0.000 0.000 0.242 294 G HA3 0.445 4.405 3.960 0.000 0.000 0.242 294 G C 0.389 175.247 174.900 -0.071 0.000 1.225 294 G CA 0.386 45.445 45.100 -0.067 0.000 0.849 294 G HN 0.819 nan 8.290 nan 0.000 0.581 295 G N -0.517 108.230 108.800 -0.088 0.000 2.292 295 G HA2 0.113 4.073 3.960 0.000 0.000 0.194 295 G HA3 0.113 4.073 3.960 0.000 0.000 0.194 295 G C -0.559 174.272 174.900 -0.114 0.000 1.329 295 G CA -0.052 44.999 45.100 -0.082 0.000 1.100 295 G HN 0.840 nan 8.290 nan 0.000 0.470 296 E N 0.169 120.308 120.200 -0.102 0.000 2.360 296 E HA 0.479 4.829 4.350 0.000 0.000 0.269 296 E C 0.459 176.951 176.600 -0.179 0.000 1.022 296 E CA -0.362 55.965 56.400 -0.121 0.000 0.887 296 E CB 0.480 30.134 29.700 -0.076 0.000 0.990 296 E HN 0.417 nan 8.360 nan 0.000 0.426 297 L N 6.114 127.173 121.223 -0.274 0.000 2.426 297 L HA 0.229 4.569 4.340 0.000 0.000 0.271 297 L C -1.845 174.918 176.870 -0.178 0.000 1.169 297 L CA -1.854 52.721 54.840 -0.442 0.000 0.836 297 L CB 0.276 41.825 42.059 -0.849 0.000 1.112 297 L HN 0.545 nan 8.230 nan 0.000 0.465 298 P HA 0.143 nan 4.420 nan 0.000 0.271 298 P C -0.739 176.722 177.300 0.268 0.000 1.218 298 P CA -0.409 62.770 63.100 0.131 0.000 0.780 298 P CB 0.697 32.518 31.700 0.201 0.000 0.901 299 A N 2.041 124.965 122.820 0.174 0.000 2.351 299 A HA 0.549 4.869 4.320 0.000 0.000 0.257 299 A C 0.209 177.892 177.584 0.165 0.000 1.087 299 A CA -0.127 52.013 52.037 0.173 0.000 0.798 299 A CB -0.048 19.012 19.000 0.100 0.000 1.033 299 A HN 0.459 nan 8.150 nan 0.000 0.488 300 V N -1.207 118.788 119.914 0.134 0.000 3.156 300 V HA 0.826 4.947 4.120 0.000 0.000 0.310 300 V C -0.485 175.639 176.094 0.051 0.000 1.234 300 V CA -1.043 61.294 62.300 0.061 0.000 1.065 300 V CB 1.561 33.373 31.823 -0.018 0.000 1.088 300 V HN 0.973 nan 8.190 nan 0.000 0.451 309 A N 2.451 125.455 122.820 0.307 0.000 2.498 309 A HA 0.948 5.268 4.320 0.000 0.000 0.298 309 A C -1.842 175.960 177.584 0.363 0.000 1.075 309 A CA -0.754 51.403 52.037 0.199 0.000 0.714 309 A CB 1.428 20.392 19.000 -0.061 0.000 1.299 309 A HN 0.782 nan 8.150 nan 0.000 0.407 310 W N -0.927 120.267 121.300 -0.178 0.000 2.989 310 W HA 0.691 5.352 4.660 0.000 0.000 0.344 310 W C -2.280 174.123 176.519 -0.192 0.000 1.233 310 W CA -1.262 56.001 57.345 -0.136 0.000 1.187 310 W CB 0.432 29.890 29.460 -0.004 0.000 1.443 310 W HN 0.620 nan 8.180 nan 0.000 0.573 311 W N 3.172 124.576 121.300 0.173 0.000 2.338 311 W HA 0.631 5.291 4.660 0.000 0.000 0.307 311 W C -0.030 176.671 176.519 0.303 0.000 1.167 311 W CA -0.843 56.580 57.345 0.131 0.000 1.208 311 W CB 1.513 31.044 29.460 0.118 0.000 1.228 311 W HN 0.123 nan 8.180 nan 0.000 0.499 312 M N 3.426 123.258 119.600 0.388 0.000 2.393 312 M HA 0.332 4.812 4.480 0.000 0.000 0.316 312 M C 0.144 176.541 176.300 0.162 0.000 1.087 312 M CA -0.485 55.005 55.300 0.317 0.000 0.937 312 M CB 1.430 34.104 32.600 0.123 0.000 1.668 312 M HN 0.445 nan 8.290 nan 0.000 0.438 313 S N 2.981 118.689 115.700 0.013 0.000 2.592 313 S HA 0.188 4.658 4.470 0.000 0.000 0.271 313 S C 0.785 175.375 174.600 -0.017 0.000 1.326 313 S CA -0.819 57.226 58.200 -0.259 0.000 1.024 313 S CB 1.173 64.243 63.200 -0.217 0.000 0.921 313 S HN 0.802 nan 8.310 nan 0.000 0.527 314 L N 2.200 123.433 121.223 0.017 0.000 2.081 314 L HA -0.063 4.277 4.340 0.000 0.000 0.212 314 L C 2.647 179.685 176.870 0.281 0.000 1.080 314 L CA 2.371 57.321 54.840 0.183 0.000 0.754 314 L CB -1.471 40.706 42.059 0.197 0.000 0.893 314 L HN 0.988 nan 8.230 nan 0.000 0.433 315 A N -1.299 121.621 122.820 0.166 0.000 1.930 315 A HA -0.203 4.117 4.320 0.000 0.000 0.217 315 A C 2.030 179.716 177.584 0.171 0.000 1.175 315 A CA 1.799 53.939 52.037 0.170 0.000 0.627 315 A CB -0.632 18.420 19.000 0.087 0.000 0.815 315 A HN 0.466 nan 8.150 nan 0.000 0.443 316 D N -0.025 120.445 120.400 0.116 0.000 2.144 316 D HA -0.073 4.567 4.640 0.000 0.000 0.200 316 D C 1.975 178.302 176.300 0.045 0.000 0.978 316 D CA 0.784 54.840 54.000 0.094 0.000 0.833 316 D CB -0.261 40.608 40.800 0.115 0.000 0.961 316 D HN 0.445 nan 8.370 nan 0.000 0.470 317 L N -0.237 120.992 121.223 0.010 0.000 1.989 317 L HA -0.239 4.101 4.340 0.000 0.000 0.211 317 L C 2.444 179.065 176.870 -0.416 0.000 1.071 317 L CA 1.271 55.975 54.840 -0.227 0.000 0.749 317 L CB -0.590 41.349 42.059 -0.201 0.000 0.890 317 L HN 0.081 nan 8.230 nan 0.000 0.431 318 Y N -0.375 119.865 120.300 -0.099 0.000 2.224 318 Y HA -0.259 4.291 4.550 0.000 0.000 0.289 318 Y C 2.592 178.472 175.900 -0.032 0.000 1.146 318 Y CA 1.260 59.377 58.100 0.029 0.000 1.182 318 Y CB -0.531 38.053 38.460 0.207 0.000 0.983 318 Y HN 0.162 nan 8.280 nan 0.000 0.524 319 A N -0.546 122.351 122.820 0.129 0.000 1.969 319 A HA -0.182 4.138 4.320 0.000 0.000 0.218 319 A C 1.679 179.261 177.584 -0.003 0.000 1.169 319 A CA 1.508 53.587 52.037 0.070 0.000 0.635 319 A CB -0.359 18.683 19.000 0.069 0.000 0.810 319 A HN 0.527 nan 8.150 nan 0.000 0.445 320 Q N -1.235 118.525 119.800 -0.067 0.000 2.186 320 Q HA 0.160 4.500 4.340 0.000 0.000 0.241 320 Q C 0.956 176.835 176.000 -0.202 0.000 0.849 320 Q CA -0.119 55.627 55.803 -0.095 0.000 1.053 320 Q CB 0.513 29.225 28.738 -0.043 0.000 1.146 320 Q HN 0.773 nan 8.270 nan 0.000 0.475 321 E N 1.837 121.859 120.200 -0.296 0.000 2.217 321 E HA -0.353 3.997 4.350 0.000 0.000 0.219 321 E C 1.485 177.952 176.600 -0.221 0.000 1.070 321 E CA 1.954 58.129 56.400 -0.375 0.000 0.889 321 E CB 0.167 29.759 29.700 -0.180 0.000 0.768 321 E HN 0.443 nan 8.360 nan 0.000 0.465 322 E N -0.556 119.557 120.200 -0.145 0.000 2.482 322 E HA -0.121 4.229 4.350 0.000 0.000 0.196 322 E C 1.425 177.980 176.600 -0.077 0.000 1.047 322 E CA 0.384 56.720 56.400 -0.106 0.000 0.869 322 E CB 0.184 29.827 29.700 -0.094 0.000 0.836 322 E HN 0.353 nan 8.360 nan 0.000 0.520 323 Q N 0.027 119.780 119.800 -0.079 0.000 2.319 323 Q HA 0.210 4.550 4.340 0.000 0.000 0.202 323 Q C -0.073 175.905 176.000 -0.038 0.000 0.896 323 Q CA -0.106 55.671 55.803 -0.043 0.000 0.942 323 Q CB 0.765 29.489 28.738 -0.022 0.000 1.083 323 Q HN 0.338 nan 8.270 nan 0.000 0.510 324 I N 0.571 121.096 120.570 -0.075 0.000 2.440 324 I HA 0.122 4.293 4.170 0.000 0.000 0.294 324 I C -0.311 175.797 176.117 -0.015 0.000 0.995 324 I CA -0.973 60.296 61.300 -0.052 0.000 1.306 324 I CB 0.435 38.364 38.000 -0.118 0.000 1.407 324 I HN -0.006 nan 8.210 nan 0.000 0.501 325 Y N 5.852 126.045 120.300 -0.178 0.000 2.319 325 Y HA 0.144 4.694 4.550 0.000 0.000 0.328 325 Y C 0.989 176.677 175.900 -0.354 0.000 1.133 325 Y CA -0.071 57.863 58.100 -0.278 0.000 1.265 325 Y CB 0.399 38.638 38.460 -0.368 0.000 1.218 325 Y HN 0.783 nan 8.280 nan 0.000 0.508 326 E N 1.280 121.031 120.200 -0.749 0.000 3.374 326 E HA -0.377 3.974 4.350 0.000 0.000 0.375 326 E C 0.170 176.603 176.600 -0.278 0.000 1.535 326 E CA 1.763 57.785 56.400 -0.629 0.000 1.664 326 E CB -0.786 28.382 29.700 -0.887 0.000 1.707 326 E HN 0.863 nan 8.360 nan 0.000 0.469 327 D N 0.360 120.669 120.400 -0.152 0.000 2.358 327 D HA 0.038 4.678 4.640 0.000 0.000 0.224 327 D C 1.026 177.378 176.300 0.085 0.000 1.123 327 D CA 0.530 54.538 54.000 0.015 0.000 0.833 327 D CB -0.561 40.316 40.800 0.129 0.000 0.946 327 D HN 0.423 nan 8.370 nan 0.000 0.505 328 H N -0.699 118.333 119.070 -0.063 0.000 2.387 328 H HA -0.095 4.461 4.556 0.000 0.000 0.299 328 H C 1.268 176.612 175.328 0.026 0.000 1.090 328 H CA 0.705 56.724 56.048 -0.050 0.000 1.332 328 H CB 0.009 29.773 29.762 0.004 0.000 1.386 328 H HN 0.074 nan 8.280 nan 0.000 0.516 329 F N 2.342 122.284 119.950 -0.014 0.000 2.161 329 F HA -0.236 4.291 4.527 0.000 0.000 0.300 329 F C 2.185 177.931 175.800 -0.089 0.000 1.089 329 F CA 1.314 59.262 58.000 -0.088 0.000 1.282 329 F CB -0.308 38.611 39.000 -0.136 0.000 1.010 329 F HN 0.138 nan 8.300 nan 0.000 0.485 330 Q N 0.031 119.815 119.800 -0.028 0.000 2.167 330 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 330 Q C 2.572 178.422 176.000 -0.249 0.000 0.970 330 Q CA 1.357 57.105 55.803 -0.092 0.000 0.855 330 Q CB -0.499 28.321 28.738 0.137 0.000 0.911 330 Q HN 0.475 nan 8.270 nan 0.000 0.438 331 I N 0.181 120.493 120.570 -0.430 0.000 2.252 331 I HA -0.247 3.923 4.170 0.000 0.000 0.245 331 I C 2.217 178.185 176.117 -0.248 0.000 1.102 331 I CA 0.884 61.725 61.300 -0.765 0.000 1.385 331 I CB -0.249 37.264 38.000 -0.812 0.000 1.064 331 I HN 0.102 nan 8.210 nan 0.000 0.414 332 I N 0.407 120.927 120.570 -0.083 0.000 2.113 332 I HA -0.341 3.829 4.170 0.000 0.000 0.238 332 I C 2.658 178.761 176.117 -0.024 0.000 1.070 332 I CA 1.536 62.857 61.300 0.035 0.000 1.332 332 I CB -0.439 37.637 38.000 0.126 0.000 1.044 332 I HN 0.255 nan 8.210 nan 0.000 0.402 333 Q N -0.310 119.417 119.800 -0.122 0.000 2.118 333 Q HA -0.365 3.975 4.340 0.000 0.000 0.211 333 Q C 2.130 178.054 176.000 -0.127 0.000 0.998 333 Q CA 2.471 58.183 55.803 -0.151 0.000 0.872 333 Q CB -0.479 28.104 28.738 -0.258 0.000 0.925 333 Q HN 0.563 nan 8.270 nan 0.000 0.414 334 H N -0.865 118.044 119.070 -0.270 0.000 2.353 334 H HA -0.182 4.374 4.556 0.000 0.000 0.298 334 H C 1.326 176.373 175.328 -0.469 0.000 1.103 334 H CA 2.088 57.900 56.048 -0.394 0.000 1.293 334 H CB -0.040 29.435 29.762 -0.478 0.000 1.372 334 H HN 0.204 nan 8.280 nan 0.000 0.501 335 F N -0.449 119.362 119.950 -0.233 0.000 2.317 335 F HA 0.130 4.657 4.527 0.000 0.000 0.293 335 F C 1.093 176.636 175.800 -0.427 0.000 1.085 335 F CA 0.723 58.406 58.000 -0.528 0.000 1.390 335 F CB 0.155 38.504 39.000 -1.085 0.000 1.077 335 F HN 0.151 nan 8.300 nan 0.000 0.517 336 V N 0.000 119.865 119.914 -0.081 0.000 2.409 336 V HA 0.000 4.120 4.120 0.000 0.000 0.244 336 V CA 0.000 62.311 62.300 0.018 0.000 1.235 336 V CB 0.000 31.874 31.823 0.084 0.000 1.184 336 V HN 0.000 nan 8.190 nan 0.000 0.556