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 3knz_1_C DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGXNET PLRLLEXLTQ TREDLWRAAQ ALTERGVTRI ILTGSGTSYH DATA SEQUENCE GALTARTFXQ RWCALPVDVC WPFXLDDETL ARSGKALVVG ISQGGGSLST DATA SEQUENCE LAAXERARNV GHITASXAGV APATIDRAAD YILTVPCGXX XXXXXTKGYH DATA SEQUENCE CTVLNLXLLA LAVAGQQQRL DGEQRRSLLL RXEKTFNHLP ALVTASQAWA DATA SEQUENCE QTNALALRDS ADIRLTGPAT LFGTVQEGAL KXLETLRCPV SGYEFEEFIH DATA SEQUENCE GIYNAFNAQS ALIXLDPQPD ARQDRLAQIL GEWTPSIYRI GPQVENNGLN DATA SEQUENCE LNFPFVNDED FAVFEYIIPL QXLCAILP 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.373 175.510 -0.229 0.000 1.280 -5 N CA 0.000 52.809 53.050 -0.401 0.000 0.885 -5 N CB 0.000 37.866 38.487 -1.035 0.000 1.341 -4 L N 2.808 123.975 121.223 -0.093 0.000 2.395 -4 L HA 0.141 4.481 4.340 -0.000 0.000 0.218 -4 L C 1.788 178.695 176.870 0.062 0.000 1.130 -4 L CA 1.293 56.129 54.840 -0.006 0.000 0.826 -4 L CB -1.584 40.471 42.059 -0.005 0.000 0.941 -4 L HN 0.734 nan 8.230 nan 0.000 0.451 -3 Y N -1.122 119.157 120.300 -0.034 0.000 2.439 -3 Y HA -0.024 4.526 4.550 -0.000 0.000 0.292 -3 Y C 2.235 178.298 175.900 0.271 0.000 1.130 -3 Y CA 1.265 59.417 58.100 0.087 0.000 1.254 -3 Y CB 0.059 38.565 38.460 0.076 0.000 1.000 -3 Y HN 0.378 nan 8.280 nan 0.000 0.554 -2 F N -0.446 119.611 119.950 0.178 0.000 2.128 -2 F HA -0.121 4.406 4.527 -0.000 0.000 0.295 -2 F C 2.788 178.615 175.800 0.045 0.000 1.100 -2 F CA 1.306 59.369 58.000 0.105 0.000 1.260 -2 F CB -1.520 37.523 39.000 0.071 0.000 1.009 -2 F HN 0.162 nan 8.300 nan 0.000 0.476 -1 Q N 0.961 120.897 119.800 0.227 0.000 2.173 -1 Q HA -0.044 4.296 4.340 -0.000 0.000 0.208 -1 Q C 1.805 177.837 176.000 0.055 0.000 0.989 -1 Q CA 1.563 57.428 55.803 0.104 0.000 0.872 -1 Q CB -1.847 26.926 28.738 0.058 0.000 0.909 -1 Q HN 0.425 nan 8.270 nan 0.000 0.420 3 E N 0.702 120.874 120.200 -0.048 0.000 2.442 3 E HA 0.127 4.477 4.350 -0.000 0.000 0.195 3 E C 0.775 177.311 176.600 -0.106 0.000 1.030 3 E CA 0.707 57.067 56.400 -0.065 0.000 0.869 3 E CB 0.245 29.915 29.700 -0.049 0.000 0.857 3 E HN 0.213 nan 8.360 nan 0.000 0.505 4 T N 1.631 116.106 114.554 -0.132 0.000 2.635 4 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 4 T C -0.970 173.571 174.700 -0.264 0.000 1.040 4 T CA 1.354 63.331 62.100 -0.207 0.000 1.156 4 T CB -1.172 67.525 68.868 -0.286 0.000 0.863 4 T HN 0.145 nan 8.240 nan 0.000 0.430 5 P HA -0.074 nan 4.420 nan 0.000 0.215 5 P C 1.659 178.815 177.300 -0.239 0.000 1.157 5 P CA 0.680 63.639 63.100 -0.234 0.000 0.874 5 P CB -0.208 31.432 31.700 -0.100 0.000 0.790 6 L N -0.756 120.372 121.223 -0.157 0.000 2.046 6 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 6 L C 2.304 179.078 176.870 -0.160 0.000 1.077 6 L CA 1.921 56.685 54.840 -0.127 0.000 0.747 6 L CB -1.104 40.905 42.059 -0.083 0.000 0.896 6 L HN -0.269 nan 8.230 nan 0.000 0.432 7 R N -0.603 119.791 120.500 -0.177 0.000 2.091 7 R HA -0.090 4.250 4.340 -0.000 0.000 0.238 7 R C 2.237 178.384 176.300 -0.255 0.000 1.136 7 R CA 1.664 57.659 56.100 -0.175 0.000 0.959 7 R CB -0.803 29.407 30.300 -0.150 0.000 0.856 7 R HN 0.397 nan 8.270 nan 0.000 0.437 8 L N -0.377 120.586 121.223 -0.433 0.000 2.093 8 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 8 L C 2.081 178.595 176.870 -0.593 0.000 1.085 8 L CA 0.908 55.305 54.840 -0.740 0.000 0.755 8 L CB -0.356 40.779 42.059 -1.541 0.000 0.904 8 L HN 0.164 nan 8.230 nan 0.000 0.435 9 L N -0.596 120.404 121.223 -0.372 0.000 2.056 9 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 9 L C 1.390 178.217 176.870 -0.072 0.000 1.078 9 L CA 0.740 55.523 54.840 -0.095 0.000 0.749 9 L CB -0.289 41.750 42.059 -0.034 0.000 0.901 9 L HN 0.248 nan 8.230 nan 0.000 0.433 13 T N -3.562 110.997 114.554 0.009 0.000 3.001 13 T HA 0.211 4.561 4.350 -0.000 0.000 0.251 13 T C 0.699 175.410 174.700 0.018 0.000 1.040 13 T CA -0.107 62.000 62.100 0.012 0.000 0.985 13 T CB 0.278 69.148 68.868 0.003 0.000 1.011 13 T HN 0.104 nan 8.240 nan 0.000 0.509 14 Q N 2.974 122.785 119.800 0.019 0.000 2.392 14 Q HA 0.338 4.678 4.340 -0.000 0.000 0.262 14 Q C 0.100 176.134 176.000 0.055 0.000 1.003 14 Q CA -0.091 55.728 55.803 0.028 0.000 0.888 14 Q CB 0.726 29.477 28.738 0.022 0.000 1.260 14 Q HN 0.536 nan 8.270 nan 0.000 0.435 15 T N 0.098 114.686 114.554 0.056 0.000 2.869 15 T HA 0.388 4.738 4.350 -0.000 0.000 0.295 15 T C 0.057 174.828 174.700 0.118 0.000 0.987 15 T CA -0.947 61.204 62.100 0.084 0.000 1.109 15 T CB 0.836 69.730 68.868 0.042 0.000 0.932 15 T HN 0.373 nan 8.240 nan 0.000 0.518 16 R N 2.755 123.382 120.500 0.212 0.000 2.564 16 R HA 0.235 4.575 4.340 -0.000 0.000 0.282 16 R C 0.222 176.711 176.300 0.315 0.000 1.573 16 R CA -0.357 55.865 56.100 0.203 0.000 1.588 16 R CB 0.718 31.104 30.300 0.143 0.000 1.154 16 R HN 0.789 nan 8.270 nan 0.000 0.606 17 E N 0.836 121.166 120.200 0.216 0.000 2.153 17 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 17 E C 1.361 178.080 176.600 0.199 0.000 0.988 17 E CA 1.711 58.238 56.400 0.212 0.000 0.811 17 E CB 0.179 29.946 29.700 0.112 0.000 0.746 17 E HN 0.501 nan 8.360 nan 0.000 0.466 18 D N 0.891 121.378 120.400 0.144 0.000 2.117 18 D HA -0.203 4.437 4.640 -0.000 0.000 0.197 18 D C 1.862 178.205 176.300 0.070 0.000 0.987 18 D CA 1.027 55.095 54.000 0.113 0.000 0.829 18 D CB -0.541 40.315 40.800 0.092 0.000 0.961 18 D HN 0.273 nan 8.370 nan 0.000 0.460 19 L N -1.429 119.814 121.223 0.034 0.000 2.109 19 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 19 L C 2.612 179.379 176.870 -0.171 0.000 1.086 19 L CA 0.764 55.541 54.840 -0.105 0.000 0.760 19 L CB -0.530 41.414 42.059 -0.192 0.000 0.910 19 L HN 0.031 nan 8.230 nan 0.000 0.437 20 W N 0.464 121.749 121.300 -0.025 0.000 2.388 20 W HA -0.082 4.578 4.660 -0.000 0.000 0.294 20 W C 2.783 179.264 176.519 -0.062 0.000 1.212 20 W CA 0.635 57.960 57.345 -0.034 0.000 1.271 20 W CB -0.179 29.271 29.460 -0.017 0.000 1.126 20 W HN -0.046 nan 8.180 nan 0.000 0.535 21 R N 0.007 120.586 120.500 0.132 0.000 2.081 21 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 21 R C 2.328 178.474 176.300 -0.256 0.000 1.131 21 R CA 1.468 57.576 56.100 0.013 0.000 0.960 21 R CB -0.909 29.445 30.300 0.089 0.000 0.856 21 R HN 0.172 nan 8.270 nan 0.000 0.436 22 A N 1.323 123.941 122.820 -0.336 0.000 1.877 22 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 22 A C 2.389 179.779 177.584 -0.323 0.000 1.186 22 A CA 1.671 53.385 52.037 -0.538 0.000 0.620 22 A CB -0.638 18.185 19.000 -0.296 0.000 0.822 22 A HN 0.390 nan 8.150 nan 0.000 0.443 23 A N -0.750 121.951 122.820 -0.197 0.000 1.902 23 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 23 A C 2.227 179.772 177.584 -0.065 0.000 1.181 23 A CA 1.889 53.846 52.037 -0.133 0.000 0.623 23 A CB -0.618 18.281 19.000 -0.169 0.000 0.818 23 A HN 0.688 nan 8.150 nan 0.000 0.443 24 Q N -0.512 119.271 119.800 -0.028 0.000 2.050 24 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 24 Q C 2.208 178.189 176.000 -0.031 0.000 0.980 24 Q CA 1.646 57.454 55.803 0.008 0.000 0.840 24 Q CB -0.369 28.396 28.738 0.044 0.000 0.898 24 Q HN 0.583 nan 8.270 nan 0.000 0.424 25 A N 1.449 124.200 122.820 -0.115 0.000 1.883 25 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 25 A C 2.102 179.660 177.584 -0.043 0.000 1.186 25 A CA 1.476 53.462 52.037 -0.086 0.000 0.624 25 A CB -1.037 17.795 19.000 -0.280 0.000 0.822 25 A HN 0.582 nan 8.150 nan 0.000 0.444 26 L N -0.557 120.615 121.223 -0.084 0.000 2.043 26 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 26 L C 2.539 179.404 176.870 -0.008 0.000 1.075 26 L CA 2.396 57.215 54.840 -0.035 0.000 0.752 26 L CB -0.505 41.522 42.059 -0.053 0.000 0.891 26 L HN 0.430 nan 8.230 nan 0.000 0.432 27 T N -0.632 113.918 114.554 -0.008 0.000 2.737 27 T HA -0.167 4.183 4.350 -0.000 0.000 0.265 27 T C 1.659 176.369 174.700 0.016 0.000 1.038 27 T CA 1.649 63.755 62.100 0.009 0.000 1.144 27 T CB -0.169 68.711 68.868 0.019 0.000 0.866 27 T HN 0.460 nan 8.240 nan 0.000 0.434 28 E N 0.716 120.928 120.200 0.020 0.000 2.208 28 E HA 0.024 4.374 4.350 -0.000 0.000 0.193 28 E C 1.892 178.509 176.600 0.029 0.000 0.988 28 E CA 0.538 56.954 56.400 0.026 0.000 0.828 28 E CB 0.035 29.755 29.700 0.033 0.000 0.763 28 E HN 0.317 nan 8.360 nan 0.000 0.478 29 R N 0.072 120.592 120.500 0.033 0.000 2.426 29 R HA 0.120 4.460 4.340 -0.000 0.000 0.263 29 R C 0.434 176.751 176.300 0.029 0.000 0.961 29 R CA 0.324 56.447 56.100 0.038 0.000 1.086 29 R CB 0.580 30.916 30.300 0.059 0.000 1.186 29 R HN 0.115 nan 8.270 nan 0.000 0.537 30 G N 1.459 110.272 108.800 0.022 0.000 2.338 30 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.296 30 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.296 30 G C 0.117 175.031 174.900 0.022 0.000 1.040 30 G CA -0.035 45.076 45.100 0.018 0.000 1.004 30 G HN 0.157 nan 8.290 nan 0.000 0.509 31 V N 0.424 120.355 119.914 0.027 0.000 2.614 31 V HA 0.471 4.591 4.120 -0.000 0.000 0.291 31 V C 1.712 177.822 176.094 0.028 0.000 1.049 31 V CA 0.947 63.269 62.300 0.038 0.000 1.038 31 V CB 1.387 33.232 31.823 0.037 0.000 0.980 31 V HN 0.863 nan 8.190 nan 0.000 0.481 32 T N 1.862 116.437 114.554 0.036 0.000 3.023 32 T HA 0.274 4.624 4.350 -0.000 0.000 0.253 32 T C 0.414 175.123 174.700 0.014 0.000 1.038 32 T CA -0.194 61.919 62.100 0.022 0.000 0.962 32 T CB 0.101 68.984 68.868 0.025 0.000 1.018 32 T HN 0.793 nan 8.240 nan 0.000 0.521 33 R N -0.454 120.058 120.500 0.020 0.000 2.728 33 R HA 0.618 4.958 4.340 -0.000 0.000 0.274 33 R C -2.362 173.939 176.300 0.002 0.000 1.032 33 R CA -1.001 55.101 56.100 0.003 0.000 0.866 33 R CB 0.375 30.674 30.300 -0.002 0.000 1.263 33 R HN 0.048 nan 8.270 nan 0.000 0.475 34 I N 1.844 122.407 120.570 -0.013 0.000 2.441 34 I HA 0.450 4.620 4.170 -0.000 0.000 0.295 34 I C -0.295 175.803 176.117 -0.032 0.000 0.994 34 I CA -0.715 60.576 61.300 -0.015 0.000 1.144 34 I CB 1.882 39.875 38.000 -0.012 0.000 1.314 34 I HN 0.465 nan 8.210 nan 0.000 0.445 35 I N 6.758 127.305 120.570 -0.039 0.000 2.411 35 I HA 0.365 4.535 4.170 -0.000 0.000 0.284 35 I C -0.849 175.242 176.117 -0.042 0.000 1.012 35 I CA -0.538 60.728 61.300 -0.057 0.000 1.119 35 I CB 0.998 38.946 38.000 -0.088 0.000 1.261 35 I HN 0.245 nan 8.210 nan 0.000 0.448 36 L N 5.676 126.873 121.223 -0.044 0.000 2.275 36 L HA 0.535 4.875 4.340 -0.000 0.000 0.288 36 L C 0.143 176.997 176.870 -0.025 0.000 1.046 36 L CA -0.174 54.649 54.840 -0.029 0.000 0.805 36 L CB 1.548 43.585 42.059 -0.036 0.000 1.193 36 L HN 0.511 nan 8.230 nan 0.000 0.426 37 T N 1.916 116.471 114.554 0.002 0.000 2.893 37 T HA 0.852 5.202 4.350 -0.000 0.000 0.293 37 T C -0.319 174.421 174.700 0.067 0.000 1.027 37 T CA -0.114 62.000 62.100 0.024 0.000 0.988 37 T CB 1.765 70.637 68.868 0.007 0.000 1.043 37 T HN 0.908 nan 8.240 nan 0.000 0.461 38 G N 1.880 110.752 108.800 0.121 0.000 2.321 38 G HA2 0.525 4.485 3.960 -0.000 0.000 0.296 38 G HA3 0.525 4.485 3.960 -0.000 0.000 0.296 38 G C -1.569 173.466 174.900 0.225 0.000 1.287 38 G CA -0.598 44.589 45.100 0.144 0.000 0.846 38 G HN 0.831 nan 8.290 nan 0.000 0.508 39 S N -1.178 114.628 115.700 0.176 0.000 2.599 39 S HA 0.839 5.309 4.470 -0.000 0.000 0.294 39 S C 0.919 175.563 174.600 0.075 0.000 1.094 39 S CA 0.639 58.934 58.200 0.158 0.000 0.931 39 S CB 1.208 64.461 63.200 0.087 0.000 1.093 39 S HN 2.527 nan 8.310 nan 0.000 0.488 40 G N 1.913 110.704 108.800 -0.014 0.000 2.651 40 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.315 40 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.315 40 G C 0.988 175.701 174.900 -0.312 0.000 1.258 40 G CA 1.005 46.024 45.100 -0.135 0.000 1.002 40 G HN 0.770 nan 8.290 nan 0.000 0.551 41 T N 0.948 115.503 114.554 0.001 0.000 2.699 41 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 41 T C 2.766 177.563 174.700 0.162 0.000 1.036 41 T CA 2.446 64.655 62.100 0.181 0.000 1.147 41 T CB -0.494 68.506 68.868 0.220 0.000 0.862 41 T HN 0.547 nan 8.240 nan 0.000 0.446 42 S N 0.391 116.151 115.700 0.100 0.000 2.356 42 S HA -0.120 4.350 4.470 -0.000 0.000 0.223 42 S C 1.716 176.372 174.600 0.093 0.000 1.032 42 S CA 1.219 59.476 58.200 0.096 0.000 1.005 42 S CB -0.546 62.707 63.200 0.088 0.000 0.867 42 S HN 0.653 nan 8.310 nan 0.000 0.449 43 Y N 2.134 122.394 120.300 -0.067 0.000 2.181 43 Y HA -0.243 4.307 4.550 -0.000 0.000 0.288 43 Y C 2.125 178.014 175.900 -0.018 0.000 1.146 43 Y CA 1.904 59.957 58.100 -0.079 0.000 1.164 43 Y CB -0.708 37.710 38.460 -0.070 0.000 0.982 43 Y HN 0.439 nan 8.280 nan 0.000 0.515 44 H N -1.339 117.797 119.070 0.109 0.000 2.357 44 H HA -0.049 4.507 4.556 -0.000 0.000 0.301 44 H C 2.440 177.812 175.328 0.073 0.000 1.082 44 H CA 0.650 56.715 56.048 0.029 0.000 1.342 44 H CB -0.524 29.319 29.762 0.136 0.000 1.389 44 H HN 0.491 nan 8.280 nan 0.000 0.511 45 G N 0.734 109.662 108.800 0.213 0.000 2.440 45 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 45 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 45 G C 1.934 176.783 174.900 -0.084 0.000 1.154 45 G CA 0.891 45.963 45.100 -0.047 0.000 0.767 45 G HN 0.499 nan 8.290 nan 0.000 0.552 46 A N 0.535 123.310 122.820 -0.075 0.000 1.877 46 A HA 0.064 4.384 4.320 -0.000 0.000 0.216 46 A C 2.469 179.973 177.584 -0.133 0.000 1.186 46 A CA 1.380 53.356 52.037 -0.103 0.000 0.620 46 A CB -0.467 18.463 19.000 -0.116 0.000 0.822 46 A HN 0.359 nan 8.150 nan 0.000 0.443 47 L N -0.845 120.255 121.223 -0.204 0.000 2.012 47 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 47 L C 2.808 179.646 176.870 -0.054 0.000 1.073 47 L CA 1.909 56.655 54.840 -0.157 0.000 0.748 47 L CB -0.902 41.045 42.059 -0.186 0.000 0.891 47 L HN 0.353 nan 8.230 nan 0.000 0.431 48 T N -0.419 114.111 114.554 -0.039 0.000 2.833 48 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 48 T C 1.623 176.280 174.700 -0.072 0.000 1.054 48 T CA 1.361 63.433 62.100 -0.047 0.000 1.135 48 T CB -0.110 68.722 68.868 -0.060 0.000 0.869 48 T HN 0.455 nan 8.240 nan 0.000 0.466 49 A N 0.532 123.313 122.820 -0.064 0.000 2.267 49 A HA 0.281 4.601 4.320 -0.000 0.000 0.213 49 A C 2.075 179.699 177.584 0.068 0.000 1.192 49 A CA 0.203 52.241 52.037 0.001 0.000 0.851 49 A CB -0.297 18.700 19.000 -0.005 0.000 0.881 49 A HN 0.355 nan 8.150 nan 0.000 0.494 50 R N -0.034 120.474 120.500 0.014 0.000 2.097 50 R HA -0.161 4.178 4.340 -0.000 0.000 0.236 50 R C 2.040 178.357 176.300 0.028 0.000 1.135 50 R CA 2.507 58.610 56.100 0.006 0.000 0.934 50 R CB -0.730 29.549 30.300 -0.035 0.000 0.846 50 R HN 0.396 nan 8.270 nan 0.000 0.431 51 T N 0.821 115.390 114.554 0.026 0.000 2.665 51 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 51 T C 0.827 175.555 174.700 0.046 0.000 1.035 51 T CA 1.394 63.501 62.100 0.010 0.000 1.151 51 T CB -0.404 68.465 68.868 0.001 0.000 0.862 51 T HN 0.166 nan 8.240 nan 0.000 0.438 55 R N 0.805 121.112 120.500 -0.322 0.000 2.082 55 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 55 R C 1.361 177.267 176.300 -0.657 0.000 1.136 55 R CA 2.354 58.100 56.100 -0.590 0.000 0.935 55 R CB -0.134 29.644 30.300 -0.871 0.000 0.842 55 R HN 0.268 nan 8.270 nan 0.000 0.430 56 W N -0.984 120.131 121.300 -0.310 0.000 2.584 56 W HA 0.007 4.667 4.660 -0.000 0.000 0.264 56 W C 2.211 178.633 176.519 -0.161 0.000 1.264 56 W CA -0.288 56.898 57.345 -0.265 0.000 1.306 56 W CB -0.049 29.177 29.460 -0.390 0.000 1.110 56 W HN 0.200 nan 8.180 nan 0.000 0.606 57 C N -0.240 119.077 119.300 0.028 0.000 2.514 57 C HA 0.408 4.868 4.460 -0.000 0.000 0.271 57 C C 1.889 176.864 174.990 -0.025 0.000 1.399 57 C CA 0.567 59.590 59.018 0.008 0.000 1.765 57 C CB -1.417 26.320 27.740 -0.005 0.000 1.893 57 C HN 0.423 nan 8.230 nan 0.000 0.531 58 A N -0.055 122.720 122.820 -0.075 0.000 2.822 58 A HA -0.188 4.132 4.320 -0.000 0.000 0.287 58 A C -0.031 177.516 177.584 -0.061 0.000 1.479 58 A CA 0.914 52.898 52.037 -0.088 0.000 0.779 58 A CB -2.029 16.932 19.000 -0.066 0.000 1.022 58 A HN 0.643 nan 8.150 nan 0.000 0.532 59 L N -1.897 119.292 121.223 -0.057 0.000 2.415 59 L HA 0.580 4.920 4.340 -0.000 0.000 0.256 59 L C -2.469 174.372 176.870 -0.047 0.000 1.010 59 L CA -2.636 52.178 54.840 -0.042 0.000 0.826 59 L CB 2.179 44.222 42.059 -0.025 0.000 1.405 59 L HN -0.002 nan 8.230 nan 0.000 0.410 60 P HA 0.153 nan 4.420 nan 0.000 0.269 60 P C -1.240 176.036 177.300 -0.040 0.000 1.215 60 P CA -0.181 62.893 63.100 -0.043 0.000 0.780 60 P CB 0.755 32.434 31.700 -0.036 0.000 0.898 61 V N 3.037 122.923 119.914 -0.045 0.000 2.482 61 V HA 0.270 4.390 4.120 -0.000 0.000 0.295 61 V C -0.513 175.548 176.094 -0.055 0.000 1.026 61 V CA -0.546 61.728 62.300 -0.044 0.000 0.856 61 V CB 1.805 33.607 31.823 -0.036 0.000 1.001 61 V HN 0.454 nan 8.190 nan 0.000 0.424 62 D N 3.083 123.447 120.400 -0.060 0.000 2.163 62 D HA 0.621 5.261 4.640 -0.000 0.000 0.248 62 D C -0.665 175.581 176.300 -0.090 0.000 1.035 62 D CA -0.172 53.782 54.000 -0.076 0.000 0.872 62 D CB 2.758 43.513 40.800 -0.076 0.000 1.183 62 D HN 0.272 nan 8.370 nan 0.000 0.445 63 V N 1.910 121.753 119.914 -0.117 0.000 2.483 63 V HA 0.484 4.604 4.120 -0.000 0.000 0.297 63 V C 0.121 176.116 176.094 -0.166 0.000 1.027 63 V CA -0.616 61.597 62.300 -0.146 0.000 0.855 63 V CB 1.260 32.956 31.823 -0.212 0.000 0.995 63 V HN 0.907 nan 8.190 nan 0.000 0.424 64 C N 2.399 121.611 119.300 -0.146 0.000 3.318 64 C HA 0.728 5.188 4.460 -0.000 0.000 0.322 64 C C -1.060 173.790 174.990 -0.233 0.000 1.398 64 C CA -1.085 57.771 59.018 -0.271 0.000 1.339 64 C CB 1.508 29.108 27.740 -0.234 0.000 1.668 64 C HN 0.765 nan 8.230 nan 0.000 0.462 65 W N 1.139 122.320 121.300 -0.199 0.000 2.184 65 W HA 0.353 5.013 4.660 -0.000 0.000 0.338 65 W C -1.762 174.552 176.519 -0.342 0.000 1.257 65 W CA -1.848 55.312 57.345 -0.309 0.000 1.243 65 W CB -0.278 28.897 29.460 -0.474 0.000 1.122 65 W HN 0.578 nan 8.180 nan 0.000 0.585 66 P HA -0.191 nan 4.420 nan 0.000 0.218 66 P C 0.574 177.897 177.300 0.039 0.000 1.148 66 P CA 1.332 64.461 63.100 0.047 0.000 0.822 66 P CB -0.127 31.640 31.700 0.112 0.000 0.784 70 D N -2.300 118.121 120.400 0.035 0.000 2.414 70 D HA 0.116 4.756 4.640 -0.000 0.000 0.251 70 D C 0.752 177.078 176.300 0.044 0.000 1.252 70 D CA -0.373 53.660 54.000 0.054 0.000 0.999 70 D CB 1.064 41.906 40.800 0.071 0.000 1.093 70 D HN 0.021 nan 8.370 nan 0.000 0.515 71 D N -0.417 120.012 120.400 0.049 0.000 2.104 71 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 71 D C 1.662 177.992 176.300 0.050 0.000 0.994 71 D CA 1.221 55.251 54.000 0.050 0.000 0.830 71 D CB -0.117 40.710 40.800 0.046 0.000 0.959 71 D HN 0.593 nan 8.370 nan 0.000 0.452 72 E N -0.086 120.141 120.200 0.045 0.000 2.110 72 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 72 E C 2.026 178.651 176.600 0.042 0.000 0.988 72 E CA 1.201 57.626 56.400 0.041 0.000 0.804 72 E CB 0.047 29.769 29.700 0.037 0.000 0.745 72 E HN 0.220 nan 8.360 nan 0.000 0.458 73 T N 1.417 115.993 114.554 0.036 0.000 2.708 73 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 73 T C 1.931 176.650 174.700 0.031 0.000 1.037 73 T CA 0.835 62.949 62.100 0.023 0.000 1.146 73 T CB -0.180 68.691 68.868 0.005 0.000 0.865 73 T HN 0.106 nan 8.240 nan 0.000 0.435 74 L N 0.644 121.891 121.223 0.041 0.000 2.201 74 L HA -0.007 4.333 4.340 -0.000 0.000 0.212 74 L C 2.931 179.938 176.870 0.230 0.000 1.105 74 L CA 0.872 55.768 54.840 0.093 0.000 0.775 74 L CB -0.618 41.491 42.059 0.083 0.000 0.913 74 L HN 0.251 nan 8.230 nan 0.000 0.440 75 A N -0.297 122.598 122.820 0.125 0.000 1.898 75 A HA -0.079 4.241 4.320 -0.000 0.000 0.214 75 A C 2.374 180.005 177.584 0.078 0.000 1.183 75 A CA 0.736 52.829 52.037 0.094 0.000 0.622 75 A CB -0.220 18.814 19.000 0.057 0.000 0.824 75 A HN 0.174 nan 8.150 nan 0.000 0.444 76 R N 0.517 121.057 120.500 0.066 0.000 2.115 76 R HA 0.019 4.359 4.340 -0.000 0.000 0.226 76 R C 1.191 177.528 176.300 0.062 0.000 1.100 76 R CA 0.748 56.878 56.100 0.050 0.000 0.980 76 R CB -1.044 29.278 30.300 0.036 0.000 0.875 76 R HN 0.470 nan 8.270 nan 0.000 0.445 77 S N 0.135 115.889 115.700 0.091 0.000 2.572 77 S HA 0.276 4.746 4.470 -0.000 0.000 0.279 77 S C 0.429 175.126 174.600 0.163 0.000 1.341 77 S CA -0.284 57.981 58.200 0.108 0.000 1.043 77 S CB 0.906 64.157 63.200 0.084 0.000 0.887 77 S HN 0.352 nan 8.310 nan 0.000 0.516 78 G N 2.538 111.410 108.800 0.121 0.000 2.572 78 G HA2 0.251 4.211 3.960 -0.000 0.000 0.261 78 G HA3 0.251 4.211 3.960 -0.000 0.000 0.261 78 G C -0.421 174.586 174.900 0.179 0.000 1.197 78 G CA -0.686 44.473 45.100 0.099 0.000 0.870 78 G HN 0.902 nan 8.290 nan 0.000 0.548 79 K N -0.093 120.352 120.400 0.075 0.000 2.530 79 K HA 0.331 4.651 4.320 -0.000 0.000 0.280 79 K C 0.172 176.904 176.600 0.220 0.000 1.004 79 K CA 0.561 56.896 56.287 0.079 0.000 1.071 79 K CB 0.050 32.547 32.500 -0.005 0.000 0.876 79 K HN 0.627 nan 8.250 nan 0.000 0.487 80 A N 3.877 126.955 122.820 0.429 0.000 2.566 80 A HA 0.509 4.829 4.320 -0.000 0.000 0.292 80 A C -1.842 175.836 177.584 0.157 0.000 1.112 80 A CA -0.901 51.255 52.037 0.199 0.000 0.707 80 A CB 1.216 20.256 19.000 0.065 0.000 1.302 80 A HN 0.622 nan 8.150 nan 0.000 0.409 81 L N 1.458 122.725 121.223 0.073 0.000 2.255 81 L HA 0.613 4.953 4.340 -0.000 0.000 0.289 81 L C -0.952 175.933 176.870 0.025 0.000 1.046 81 L CA -0.153 54.726 54.840 0.064 0.000 0.816 81 L CB 1.063 43.148 42.059 0.043 0.000 1.197 81 L HN 0.369 nan 8.230 nan 0.000 0.427 82 V N 6.538 126.467 119.914 0.025 0.000 2.348 82 V HA 0.301 4.421 4.120 -0.000 0.000 0.270 82 V C -0.096 176.010 176.094 0.021 0.000 1.037 82 V CA -0.547 61.748 62.300 -0.008 0.000 0.872 82 V CB 1.344 33.146 31.823 -0.035 0.000 1.002 82 V HN 0.511 nan 8.190 nan 0.000 0.464 83 V N 4.904 124.826 119.914 0.014 0.000 2.333 83 V HA 0.518 4.638 4.120 -0.000 0.000 0.274 83 V C 0.933 177.041 176.094 0.024 0.000 1.028 83 V CA -0.372 61.944 62.300 0.026 0.000 0.851 83 V CB 1.331 33.166 31.823 0.021 0.000 1.000 83 V HN 0.894 nan 8.190 nan 0.000 0.456 84 G N 5.722 114.542 108.800 0.033 0.000 2.339 84 G HA2 0.646 4.606 3.960 -0.000 0.000 0.287 84 G HA3 0.646 4.606 3.960 -0.000 0.000 0.287 84 G C -0.604 174.320 174.900 0.040 0.000 1.163 84 G CA -0.311 44.811 45.100 0.037 0.000 0.872 84 G HN 0.636 nan 8.290 nan 0.000 0.464 85 I N 1.126 121.723 120.570 0.045 0.000 2.530 85 I HA 0.583 4.753 4.170 -0.000 0.000 0.297 85 I C 0.004 176.153 176.117 0.054 0.000 1.011 85 I CA -0.716 60.612 61.300 0.046 0.000 1.107 85 I CB 2.407 40.432 38.000 0.042 0.000 1.285 85 I HN 0.475 nan 8.210 nan 0.000 0.436 86 S N 2.958 118.689 115.700 0.050 0.000 2.543 86 S HA 0.266 4.736 4.470 -0.000 0.000 0.271 86 S C 0.149 174.780 174.600 0.052 0.000 1.148 86 S CA -0.577 57.655 58.200 0.053 0.000 0.914 86 S CB 1.844 65.072 63.200 0.046 0.000 1.096 86 S HN 0.587 nan 8.310 nan 0.000 0.471 87 Q N 2.011 121.846 119.800 0.058 0.000 2.297 87 Q HA 0.141 4.481 4.340 -0.000 0.000 0.204 87 Q C 1.200 177.227 176.000 0.044 0.000 0.962 87 Q CA 1.308 57.146 55.803 0.059 0.000 0.879 87 Q CB -0.287 28.494 28.738 0.072 0.000 0.947 87 Q HN 0.760 nan 8.270 nan 0.000 0.462 88 G N -0.937 107.886 108.800 0.040 0.000 3.019 88 G HA2 0.380 4.340 3.960 -0.000 0.000 0.152 88 G HA3 0.380 4.340 3.960 -0.000 0.000 0.152 88 G C 0.669 175.586 174.900 0.029 0.000 1.320 88 G CA 0.069 45.188 45.100 0.031 0.000 1.013 88 G HN 0.226 nan 8.290 nan 0.000 0.593 89 G N -1.348 107.468 108.800 0.026 0.000 2.985 89 G HA2 0.496 4.456 3.960 -0.000 0.000 0.209 89 G HA3 0.496 4.456 3.960 -0.000 0.000 0.209 89 G C 0.763 175.679 174.900 0.027 0.000 1.165 89 G CA 0.944 46.059 45.100 0.024 0.000 0.776 89 G HN 1.892 nan 8.290 nan 0.000 0.541 90 G N -0.603 108.216 108.800 0.031 0.000 2.640 90 G HA2 0.345 4.305 3.960 -0.000 0.000 0.686 90 G HA3 0.345 4.305 3.960 -0.000 0.000 0.686 90 G C -0.204 174.716 174.900 0.032 0.000 1.229 90 G CA -0.233 44.887 45.100 0.034 0.000 0.796 90 G HN 1.134 nan 8.290 nan 0.000 0.654 91 S N 0.826 116.549 115.700 0.038 0.000 2.687 91 S HA 0.706 5.176 4.470 -0.000 0.000 0.283 91 S C 1.715 176.337 174.600 0.037 0.000 1.170 91 S CA -0.372 57.850 58.200 0.036 0.000 1.008 91 S CB 1.748 64.974 63.200 0.044 0.000 1.026 91 S HN 0.918 nan 8.310 nan 0.000 0.541 92 L N 1.172 122.415 121.223 0.032 0.000 2.046 92 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 92 L C 2.850 179.746 176.870 0.043 0.000 1.077 92 L CA 1.377 56.236 54.840 0.032 0.000 0.747 92 L CB -0.929 41.145 42.059 0.025 0.000 0.896 92 L HN 0.755 nan 8.230 nan 0.000 0.432 93 S N -0.675 115.057 115.700 0.054 0.000 2.359 93 S HA -0.188 4.282 4.470 -0.000 0.000 0.224 93 S C 2.016 176.661 174.600 0.075 0.000 1.035 93 S CA 1.976 60.222 58.200 0.077 0.000 1.018 93 S CB -0.358 62.905 63.200 0.106 0.000 0.876 93 S HN 0.457 nan 8.310 nan 0.000 0.448 94 T N 2.537 117.132 114.554 0.068 0.000 2.777 94 T HA 0.007 4.357 4.350 -0.000 0.000 0.266 94 T C 1.794 176.523 174.700 0.047 0.000 1.040 94 T CA 0.986 63.122 62.100 0.060 0.000 1.141 94 T CB -0.449 68.454 68.868 0.059 0.000 0.868 94 T HN 0.186 nan 8.240 nan 0.000 0.444 95 L N 1.673 122.921 121.223 0.043 0.000 2.012 95 L HA -0.030 4.310 4.340 -0.000 0.000 0.210 95 L C 2.622 179.514 176.870 0.036 0.000 1.073 95 L CA 2.081 56.942 54.840 0.036 0.000 0.748 95 L CB -1.081 40.996 42.059 0.031 0.000 0.891 95 L HN 0.229 nan 8.230 nan 0.000 0.431 96 A N -0.051 122.793 122.820 0.040 0.000 1.883 96 A HA 0.061 4.381 4.320 -0.000 0.000 0.217 96 A C 1.706 179.316 177.584 0.043 0.000 1.186 96 A CA 1.268 53.330 52.037 0.041 0.000 0.624 96 A CB -1.399 17.629 19.000 0.047 0.000 0.822 96 A HN 0.618 nan 8.150 nan 0.000 0.444 100 R N 1.313 121.841 120.500 0.045 0.000 2.081 100 R HA 0.003 4.343 4.340 -0.000 0.000 0.235 100 R C 2.315 178.662 176.300 0.078 0.000 1.131 100 R CA 1.484 57.616 56.100 0.053 0.000 0.960 100 R CB -0.209 30.120 30.300 0.049 0.000 0.856 100 R HN 0.114 nan 8.270 nan 0.000 0.436 101 A N 1.148 124.014 122.820 0.076 0.000 1.902 101 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 101 A C 2.156 179.844 177.584 0.174 0.000 1.181 101 A CA 1.328 53.444 52.037 0.132 0.000 0.623 101 A CB -0.450 18.576 19.000 0.043 0.000 0.818 101 A HN 0.208 nan 8.150 nan 0.000 0.443 102 R N -0.444 120.116 120.500 0.100 0.000 2.092 102 R HA -0.122 4.218 4.340 -0.000 0.000 0.231 102 R C 1.733 178.067 176.300 0.057 0.000 1.119 102 R CA 1.433 57.578 56.100 0.075 0.000 0.970 102 R CB -0.241 30.086 30.300 0.046 0.000 0.864 102 R HN 0.542 nan 8.270 nan 0.000 0.440 103 N N -0.002 118.730 118.700 0.053 0.000 2.166 103 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 103 N C 1.609 177.138 175.510 0.031 0.000 1.019 103 N CA 1.134 54.206 53.050 0.037 0.000 0.856 103 N CB -0.137 38.372 38.487 0.036 0.000 0.993 103 N HN 0.073 nan 8.380 nan 0.000 0.426 104 V N -0.657 119.288 119.914 0.052 0.000 3.129 104 V HA 0.137 4.257 4.120 -0.000 0.000 0.259 104 V C 1.634 177.689 176.094 -0.064 0.000 1.116 104 V CA 1.244 63.557 62.300 0.021 0.000 1.127 104 V CB -0.251 31.623 31.823 0.086 0.000 0.742 104 V HN 0.518 nan 8.190 nan 0.000 0.474 105 G N -1.553 107.217 108.800 -0.049 0.000 2.205 105 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.180 105 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.180 105 G C 0.120 174.952 174.900 -0.113 0.000 1.004 105 G CA -0.258 44.784 45.100 -0.096 0.000 0.670 105 G HN 0.512 nan 8.290 nan 0.000 0.496 106 H N -0.013 119.072 119.070 0.025 0.000 2.671 106 H HA 0.444 5.000 4.556 -0.000 0.000 0.372 106 H C 0.317 175.671 175.328 0.043 0.000 1.227 106 H CA 0.266 56.333 56.048 0.031 0.000 1.426 106 H CB 0.944 30.722 29.762 0.027 0.000 1.480 106 H HN 0.102 nan 8.280 nan 0.000 0.611 107 I N 1.312 121.997 120.570 0.193 0.000 2.440 107 I HA 0.056 4.226 4.170 -0.000 0.000 0.294 107 I C 0.874 177.085 176.117 0.157 0.000 0.995 107 I CA -0.082 61.318 61.300 0.167 0.000 1.306 107 I CB 1.247 39.364 38.000 0.194 0.000 1.407 107 I HN 0.563 nan 8.210 nan 0.000 0.501 108 T N 2.613 117.251 114.554 0.140 0.000 2.887 108 T HA 0.962 5.312 4.350 -0.000 0.000 0.288 108 T C -0.633 174.154 174.700 0.145 0.000 1.021 108 T CA -0.836 61.331 62.100 0.111 0.000 1.000 108 T CB 1.863 70.772 68.868 0.068 0.000 1.034 108 T HN 0.786 nan 8.240 nan 0.000 0.467 109 A N 1.669 124.561 122.820 0.121 0.000 2.498 109 A HA 0.902 5.222 4.320 -0.000 0.000 0.298 109 A C 0.047 177.680 177.584 0.082 0.000 1.075 109 A CA -0.701 51.417 52.037 0.135 0.000 0.714 109 A CB 1.602 20.689 19.000 0.145 0.000 1.299 109 A HN 1.486 nan 8.150 nan 0.000 0.407 113 G N -0.621 108.197 108.800 0.031 0.000 2.985 113 G HA2 0.490 4.450 3.960 -0.000 0.000 0.209 113 G HA3 0.490 4.450 3.960 -0.000 0.000 0.209 113 G C 0.473 175.386 174.900 0.021 0.000 1.165 113 G CA 1.108 46.225 45.100 0.028 0.000 0.776 113 G HN 2.067 nan 8.290 nan 0.000 0.541 114 V N -4.280 115.647 119.914 0.021 0.000 3.159 114 V HA 0.936 5.056 4.120 -0.000 0.000 0.308 114 V C -0.974 175.131 176.094 0.018 0.000 1.190 114 V CA -1.134 61.176 62.300 0.017 0.000 1.037 114 V CB 1.635 33.467 31.823 0.016 0.000 1.060 114 V HN 0.549 nan 8.190 nan 0.000 0.437 115 A N 2.405 125.235 122.820 0.016 0.000 2.427 115 A HA 0.949 5.269 4.320 -0.000 0.000 0.298 115 A C -2.541 175.051 177.584 0.013 0.000 1.036 115 A CA -1.130 50.916 52.037 0.017 0.000 0.701 115 A CB 1.096 20.107 19.000 0.018 0.000 1.250 115 A HN 1.022 nan 8.150 nan 0.000 0.412 116 P HA 0.623 nan 4.420 nan 0.000 0.280 116 P C -0.351 176.958 177.300 0.015 0.000 1.244 116 P CA -0.009 63.099 63.100 0.014 0.000 0.784 116 P CB 1.546 33.252 31.700 0.011 0.000 0.913 117 A N 1.826 124.657 122.820 0.017 0.000 2.320 117 A HA 0.496 4.816 4.320 -0.000 0.000 0.334 117 A C 1.344 178.939 177.584 0.018 0.000 1.147 117 A CA -0.448 51.601 52.037 0.019 0.000 0.820 117 A CB 0.693 19.706 19.000 0.023 0.000 1.218 117 A HN 0.545 nan 8.150 nan 0.000 0.482 118 T N 1.483 116.048 114.554 0.019 0.000 2.720 118 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 118 T C 1.696 176.408 174.700 0.020 0.000 1.037 118 T CA 2.128 64.239 62.100 0.018 0.000 1.144 118 T CB -0.704 68.175 68.868 0.018 0.000 0.864 118 T HN 0.701 nan 8.240 nan 0.000 0.444 119 I N -0.003 120.581 120.570 0.024 0.000 2.916 119 I HA -0.030 4.140 4.170 -0.000 0.000 0.267 119 I C 1.298 177.428 176.117 0.023 0.000 1.263 119 I CA 1.092 62.408 61.300 0.026 0.000 1.471 119 I CB -0.485 37.534 38.000 0.032 0.000 1.089 119 I HN -0.074 nan 8.210 nan 0.000 0.468 120 D N 2.125 122.538 120.400 0.021 0.000 2.309 120 D HA -0.105 4.535 4.640 -0.000 0.000 0.212 120 D C 2.215 178.520 176.300 0.008 0.000 0.968 120 D CA 0.841 54.851 54.000 0.017 0.000 0.882 120 D CB -0.146 40.664 40.800 0.017 0.000 0.918 120 D HN 0.516 nan 8.370 nan 0.000 0.503 121 R N 0.462 120.967 120.500 0.009 0.000 2.115 121 R HA 0.037 4.377 4.340 -0.000 0.000 0.230 121 R C 1.604 177.905 176.300 0.001 0.000 1.111 121 R CA 1.198 57.300 56.100 0.004 0.000 0.976 121 R CB 0.031 30.336 30.300 0.008 0.000 0.870 121 R HN 0.020 nan 8.270 nan 0.000 0.445 122 A N 0.313 123.138 122.820 0.007 0.000 2.500 122 A HA 0.495 4.815 4.320 -0.000 0.000 0.267 122 A C 0.166 177.755 177.584 0.007 0.000 1.290 122 A CA -0.269 51.773 52.037 0.009 0.000 0.928 122 A CB 0.453 19.464 19.000 0.019 0.000 1.066 122 A HN 0.214 nan 8.150 nan 0.000 0.516 123 A N -0.078 122.741 122.820 -0.003 0.000 2.271 123 A HA 0.535 4.855 4.320 -0.000 0.000 0.317 123 A C 0.154 177.694 177.584 -0.073 0.000 1.245 123 A CA -0.455 51.580 52.037 -0.004 0.000 0.857 123 A CB 0.470 19.483 19.000 0.022 0.000 1.175 123 A HN 0.203 nan 8.150 nan 0.000 0.512 124 D N 0.489 120.817 120.400 -0.120 0.000 2.269 124 D HA 0.002 4.642 4.640 -0.000 0.000 0.208 124 D C -0.760 175.071 176.300 -0.781 0.000 0.963 124 D CA 1.930 55.687 54.000 -0.405 0.000 0.864 124 D CB 0.069 40.646 40.800 -0.371 0.000 0.936 124 D HN 0.613 nan 8.370 nan 0.000 0.505 125 Y N -0.273 120.043 120.300 0.027 0.000 2.332 125 Y HA 0.323 4.873 4.550 -0.000 0.000 0.325 125 Y C -0.526 175.389 175.900 0.024 0.000 1.054 125 Y CA -1.015 57.101 58.100 0.027 0.000 1.119 125 Y CB 1.148 39.625 38.460 0.028 0.000 1.168 125 Y HN -0.334 nan 8.280 nan 0.000 0.439 126 I N 4.847 125.497 120.570 0.134 0.000 2.337 126 I HA 0.157 4.327 4.170 -0.000 0.000 0.291 126 I C 0.086 176.260 176.117 0.094 0.000 1.046 126 I CA 0.129 61.482 61.300 0.089 0.000 1.324 126 I CB 0.338 38.371 38.000 0.056 0.000 1.409 126 I HN 0.546 nan 8.210 nan 0.000 0.494 127 L N 6.091 127.361 121.223 0.078 0.000 3.100 127 L HA 0.261 4.601 4.340 -0.000 0.000 0.259 127 L C 0.257 177.153 176.870 0.042 0.000 1.316 127 L CA -0.371 54.504 54.840 0.058 0.000 0.992 127 L CB -0.514 41.574 42.059 0.048 0.000 1.390 127 L HN 0.552 nan 8.230 nan 0.000 0.550 128 T N 0.667 115.246 114.554 0.041 0.000 2.891 128 T HA -0.000 4.350 4.350 -0.000 0.000 0.296 128 T C 0.639 175.355 174.700 0.026 0.000 1.025 128 T CA 0.009 62.129 62.100 0.032 0.000 1.149 128 T CB 1.138 70.024 68.868 0.030 0.000 1.007 128 T HN -0.003 nan 8.240 nan 0.000 0.528 129 V N 7.740 127.668 119.914 0.023 0.000 2.439 129 V HA 0.160 4.280 4.120 -0.000 0.000 0.271 129 V C -1.530 174.571 176.094 0.012 0.000 1.040 129 V CA -1.497 60.813 62.300 0.017 0.000 1.002 129 V CB 0.190 32.026 31.823 0.021 0.000 1.000 129 V HN 0.734 nan 8.190 nan 0.000 0.477 130 P HA 0.165 nan 4.420 nan 0.000 0.268 130 P C -0.015 177.279 177.300 -0.010 0.000 1.485 130 P CA -0.068 63.031 63.100 -0.001 0.000 1.102 130 P CB 0.123 31.820 31.700 -0.004 0.000 1.501 131 C N 2.529 121.826 119.300 -0.005 0.000 2.976 131 C HA 0.486 4.946 4.460 -0.000 0.000 0.274 131 C C 1.446 176.430 174.990 -0.011 0.000 1.487 131 C CA 0.210 59.222 59.018 -0.011 0.000 1.789 131 C CB -0.844 26.894 27.740 -0.002 0.000 2.771 131 C HN 0.754 nan 8.230 nan 0.000 0.551 141 K N 1.930 122.352 120.400 0.038 0.000 2.288 141 K HA 0.207 4.527 4.320 -0.000 0.000 0.201 141 K C 2.283 178.986 176.600 0.171 0.000 1.048 141 K CA 1.303 57.635 56.287 0.076 0.000 0.956 141 K CB -0.612 31.879 32.500 -0.016 0.000 0.746 141 K HN 0.284 nan 8.250 nan 0.000 0.461 142 G N 1.787 110.668 108.800 0.135 0.000 2.703 142 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.222 142 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.222 142 G C 1.371 176.386 174.900 0.192 0.000 1.183 142 G CA 1.580 46.764 45.100 0.140 0.000 0.775 142 G HN 0.540 nan 8.290 nan 0.000 0.615 143 Y N 1.035 121.414 120.300 0.131 0.000 2.145 143 Y HA -0.158 4.392 4.550 -0.000 0.000 0.286 143 Y C 2.915 178.877 175.900 0.104 0.000 1.145 143 Y CA 2.302 60.458 58.100 0.094 0.000 1.148 143 Y CB -0.512 37.985 38.460 0.062 0.000 0.981 143 Y HN 0.405 nan 8.280 nan 0.000 0.507 144 H N -1.337 117.823 119.070 0.150 0.000 2.290 144 H HA -0.234 4.322 4.556 -0.000 0.000 0.298 144 H C 2.443 177.842 175.328 0.118 0.000 1.087 144 H CA 1.977 58.138 56.048 0.188 0.000 1.291 144 H CB -0.768 29.130 29.762 0.227 0.000 1.369 144 H HN 0.424 nan 8.280 nan 0.000 0.492 145 C N 0.461 119.863 119.300 0.170 0.000 2.413 145 C HA -0.110 4.350 4.460 -0.000 0.000 0.277 145 C C 2.964 177.978 174.990 0.041 0.000 1.265 145 C CA 1.351 60.404 59.018 0.060 0.000 1.752 145 C CB -0.943 26.814 27.740 0.027 0.000 1.998 145 C HN 0.607 nan 8.230 nan 0.000 0.489 146 T N 0.743 115.306 114.554 0.015 0.000 2.777 146 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 146 T C 1.867 176.536 174.700 -0.052 0.000 1.040 146 T CA 1.467 63.556 62.100 -0.018 0.000 1.141 146 T CB -0.270 68.586 68.868 -0.019 0.000 0.868 146 T HN 0.366 nan 8.240 nan 0.000 0.444 147 V N 1.622 121.456 119.914 -0.133 0.000 2.261 147 V HA -0.112 4.008 4.120 -0.000 0.000 0.246 147 V C 2.414 178.547 176.094 0.065 0.000 1.047 147 V CA 1.368 63.578 62.300 -0.151 0.000 1.015 147 V CB -0.699 30.869 31.823 -0.426 0.000 0.642 147 V HN 0.320 nan 8.190 nan 0.000 0.446 148 L N 0.895 122.263 121.223 0.243 0.000 2.079 148 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 148 L C 2.117 179.040 176.870 0.087 0.000 1.081 148 L CA 2.264 57.243 54.840 0.231 0.000 0.752 148 L CB -1.127 41.010 42.059 0.130 0.000 0.896 148 L HN 0.395 nan 8.230 nan 0.000 0.433 149 N N -0.837 117.893 118.700 0.050 0.000 2.104 149 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 149 N C 0.830 176.356 175.510 0.027 0.000 1.024 149 N CA 1.033 54.098 53.050 0.025 0.000 0.853 149 N CB -0.254 38.243 38.487 0.016 0.000 1.008 149 N HN 0.348 nan 8.380 nan 0.000 0.424 153 L N 1.707 122.903 121.223 -0.044 0.000 2.056 153 L HA 0.082 4.422 4.340 -0.000 0.000 0.207 153 L C 2.517 179.330 176.870 -0.095 0.000 1.078 153 L CA 2.493 57.270 54.840 -0.104 0.000 0.749 153 L CB -0.483 41.545 42.059 -0.051 0.000 0.901 153 L HN 0.234 nan 8.230 nan 0.000 0.433 154 A N -0.696 122.146 122.820 0.037 0.000 1.902 154 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 154 A C 2.127 179.706 177.584 -0.008 0.000 1.181 154 A CA 1.879 53.962 52.037 0.077 0.000 0.623 154 A CB -0.851 18.291 19.000 0.235 0.000 0.818 154 A HN 0.417 nan 8.150 nan 0.000 0.443 155 L N -0.370 120.826 121.223 -0.046 0.000 2.083 155 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 155 L C 2.970 179.648 176.870 -0.319 0.000 1.083 155 L CA 1.828 56.558 54.840 -0.184 0.000 0.752 155 L CB -1.099 40.884 42.059 -0.127 0.000 0.899 155 L HN 0.410 nan 8.230 nan 0.000 0.433 156 A N -1.089 121.412 122.820 -0.531 0.000 1.902 156 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 156 A C 2.405 179.607 177.584 -0.636 0.000 1.181 156 A CA 1.908 53.263 52.037 -1.137 0.000 0.623 156 A CB -0.919 17.346 19.000 -1.224 0.000 0.818 156 A HN 0.203 nan 8.150 nan 0.000 0.443 157 V N -0.085 119.641 119.914 -0.312 0.000 2.295 157 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 157 V C 3.085 179.154 176.094 -0.043 0.000 1.049 157 V CA 2.010 64.230 62.300 -0.132 0.000 1.024 157 V CB -1.311 30.471 31.823 -0.069 0.000 0.648 157 V HN 0.625 nan 8.190 nan 0.000 0.447 158 A N 0.452 123.264 122.820 -0.013 0.000 1.908 158 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 158 A C 2.407 180.038 177.584 0.077 0.000 1.181 158 A CA 2.191 54.277 52.037 0.081 0.000 0.627 158 A CB -1.288 17.790 19.000 0.130 0.000 0.818 158 A HN 0.547 nan 8.150 nan 0.000 0.445 159 G N -1.402 107.432 108.800 0.057 0.000 2.433 159 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 159 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 159 G C 1.569 176.640 174.900 0.286 0.000 1.186 159 G CA 0.940 46.185 45.100 0.243 0.000 0.779 159 G HN 0.446 nan 8.290 nan 0.000 0.543 160 Q N 0.263 120.237 119.800 0.290 0.000 2.112 160 Q HA -0.137 4.203 4.340 -0.000 0.000 0.206 160 Q C 2.457 178.535 176.000 0.128 0.000 0.987 160 Q CA 1.363 57.305 55.803 0.233 0.000 0.858 160 Q CB -0.267 28.570 28.738 0.165 0.000 0.905 160 Q HN 0.641 nan 8.270 nan 0.000 0.420 161 Q N 0.195 120.052 119.800 0.095 0.000 2.322 161 Q HA 0.039 4.379 4.340 -0.000 0.000 0.203 161 Q C -0.458 175.586 176.000 0.074 0.000 0.923 161 Q CA -0.180 55.665 55.803 0.069 0.000 0.949 161 Q CB 0.270 29.039 28.738 0.052 0.000 1.039 161 Q HN 0.298 nan 8.270 nan 0.000 0.496 162 Q N 0.015 119.869 119.800 0.091 0.000 2.451 162 Q HA -0.241 4.099 4.340 -0.000 0.000 0.305 162 Q C -0.106 175.944 176.000 0.083 0.000 1.345 162 Q CA 0.501 56.354 55.803 0.082 0.000 0.854 162 Q CB -1.089 27.686 28.738 0.061 0.000 1.162 162 Q HN 0.395 nan 8.270 nan 0.000 0.440 163 R N 0.119 120.683 120.500 0.106 0.000 2.577 163 R HA 0.340 4.680 4.340 -0.000 0.000 0.344 163 R C -0.578 175.829 176.300 0.177 0.000 1.037 163 R CA -0.211 55.970 56.100 0.134 0.000 1.102 163 R CB 0.838 31.225 30.300 0.144 0.000 1.313 163 R HN 0.106 nan 8.270 nan 0.000 0.561 164 L N 1.793 123.084 121.223 0.114 0.000 2.680 164 L HA 0.202 4.542 4.340 -0.000 0.000 0.260 164 L C -1.086 175.815 176.870 0.052 0.000 0.975 164 L CA -0.706 54.169 54.840 0.057 0.000 0.920 164 L CB 1.144 43.183 42.059 -0.035 0.000 1.234 164 L HN 0.049 nan 8.230 nan 0.000 0.429 165 D N 2.250 122.678 120.400 0.046 0.000 2.447 165 D HA 0.333 4.973 4.640 -0.000 0.000 0.265 165 D C 1.243 177.559 176.300 0.027 0.000 1.250 165 D CA 0.133 54.157 54.000 0.038 0.000 1.046 165 D CB 0.458 41.279 40.800 0.035 0.000 1.095 165 D HN 0.410 nan 8.370 nan 0.000 0.555 166 G N -0.766 108.047 108.800 0.021 0.000 2.446 166 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.217 166 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.217 166 G C 1.298 176.205 174.900 0.012 0.000 1.168 166 G CA 1.435 46.544 45.100 0.015 0.000 0.771 166 G HN 0.692 nan 8.290 nan 0.000 0.551 167 E N 1.009 121.217 120.200 0.014 0.000 2.049 167 E HA -0.217 4.133 4.350 -0.000 0.000 0.198 167 E C 2.438 179.048 176.600 0.016 0.000 1.007 167 E CA 2.083 58.492 56.400 0.017 0.000 0.809 167 E CB -0.746 28.967 29.700 0.021 0.000 0.749 167 E HN 0.590 nan 8.360 nan 0.000 0.450 168 Q N -0.372 119.438 119.800 0.016 0.000 2.061 168 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 168 Q C 2.388 178.360 176.000 -0.047 0.000 0.984 168 Q CA 1.970 57.776 55.803 0.005 0.000 0.846 168 Q CB -0.304 28.444 28.738 0.017 0.000 0.902 168 Q HN 0.197 nan 8.270 nan 0.000 0.421 169 R N 1.206 121.676 120.500 -0.049 0.000 2.097 169 R HA -0.191 4.149 4.340 -0.000 0.000 0.236 169 R C 2.142 178.424 176.300 -0.030 0.000 1.135 169 R CA 2.073 58.139 56.100 -0.056 0.000 0.934 169 R CB -0.323 29.978 30.300 0.002 0.000 0.846 169 R HN 0.111 nan 8.270 nan 0.000 0.431 170 R N -0.266 120.229 120.500 -0.007 0.000 2.096 170 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 170 R C 2.371 178.671 176.300 -0.000 0.000 1.127 170 R CA 1.703 57.801 56.100 -0.003 0.000 0.968 170 R CB -0.486 29.816 30.300 0.003 0.000 0.861 170 R HN 0.384 nan 8.270 nan 0.000 0.440 171 S N 0.439 116.147 115.700 0.012 0.000 2.374 171 S HA -0.142 4.328 4.470 -0.000 0.000 0.227 171 S C 1.906 176.542 174.600 0.059 0.000 1.037 171 S CA 1.383 59.605 58.200 0.036 0.000 1.024 171 S CB -0.167 63.062 63.200 0.049 0.000 0.861 171 S HN 0.375 nan 8.310 nan 0.000 0.456 172 L N 0.663 121.919 121.223 0.055 0.000 2.056 172 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 172 L C 2.439 179.299 176.870 -0.016 0.000 1.078 172 L CA 0.949 55.863 54.840 0.124 0.000 0.749 172 L CB -0.462 41.660 42.059 0.105 0.000 0.901 172 L HN 0.327 nan 8.230 nan 0.000 0.433 173 L N -0.597 120.590 121.223 -0.060 0.000 2.083 173 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 173 L C 2.451 179.242 176.870 -0.132 0.000 1.083 173 L CA 1.078 55.849 54.840 -0.116 0.000 0.752 173 L CB -0.388 41.638 42.059 -0.056 0.000 0.899 173 L HN 0.277 nan 8.230 nan 0.000 0.433 174 L N -0.868 120.314 121.223 -0.068 0.000 2.093 174 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 174 L C 1.713 178.536 176.870 -0.078 0.000 1.085 174 L CA 0.677 55.484 54.840 -0.055 0.000 0.755 174 L CB -0.323 41.729 42.059 -0.012 0.000 0.904 174 L HN 0.221 nan 8.230 nan 0.000 0.435 178 K N 0.836 121.162 120.400 -0.124 0.000 2.026 178 K HA -0.072 4.248 4.320 -0.000 0.000 0.208 178 K C 1.737 178.365 176.600 0.046 0.000 1.048 178 K CA 2.121 58.416 56.287 0.012 0.000 0.929 178 K CB -0.080 32.420 32.500 0.001 0.000 0.713 178 K HN 0.069 nan 8.250 nan 0.000 0.439 179 T N 0.978 115.464 114.554 -0.114 0.000 2.684 179 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 179 T C 1.503 176.257 174.700 0.090 0.000 1.036 179 T CA 1.595 63.676 62.100 -0.031 0.000 1.148 179 T CB -0.318 68.512 68.868 -0.063 0.000 0.863 179 T HN 0.139 nan 8.240 nan 0.000 0.436 180 F N 2.238 122.180 119.950 -0.013 0.000 2.126 180 F HA -0.045 4.482 4.527 -0.000 0.000 0.299 180 F C 2.334 178.134 175.800 0.001 0.000 1.096 180 F CA 0.273 58.240 58.000 -0.056 0.000 1.255 180 F CB -1.261 37.650 39.000 -0.149 0.000 0.997 180 F HN 0.139 nan 8.300 nan 0.000 0.479 181 N N -0.633 118.188 118.700 0.200 0.000 2.205 181 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 181 N C 1.620 177.163 175.510 0.055 0.000 1.015 181 N CA 1.144 54.256 53.050 0.103 0.000 0.862 181 N CB -0.643 37.890 38.487 0.076 0.000 0.986 181 N HN 0.446 nan 8.380 nan 0.000 0.429 182 H N -0.029 119.088 119.070 0.078 0.000 2.539 182 H HA 0.172 4.728 4.556 -0.000 0.000 0.267 182 H C 1.790 177.188 175.328 0.117 0.000 0.982 182 H CA 0.038 56.143 56.048 0.094 0.000 1.146 182 H CB 0.520 30.343 29.762 0.101 0.000 1.382 182 H HN 0.175 nan 8.280 nan 0.000 0.577 183 L N 0.648 121.984 121.223 0.188 0.000 2.056 183 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 183 L C -0.436 176.451 176.870 0.029 0.000 1.078 183 L CA 0.905 55.816 54.840 0.117 0.000 0.749 183 L CB -1.563 40.566 42.059 0.117 0.000 0.901 183 L HN 0.167 nan 8.230 nan 0.000 0.433 184 P HA -0.209 nan 4.420 nan 0.000 0.216 184 P C 1.502 178.788 177.300 -0.023 0.000 1.153 184 P CA 1.916 65.001 63.100 -0.025 0.000 0.858 184 P CB -0.013 31.669 31.700 -0.030 0.000 0.789 185 A N -0.815 122.018 122.820 0.022 0.000 1.933 185 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 185 A C 2.103 179.719 177.584 0.054 0.000 1.175 185 A CA 1.439 53.528 52.037 0.085 0.000 0.628 185 A CB -1.589 17.508 19.000 0.160 0.000 0.814 185 A HN 0.172 nan 8.150 nan 0.000 0.444 186 L N -0.268 120.898 121.223 -0.095 0.000 2.156 186 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 186 L C 2.307 178.948 176.870 -0.382 0.000 1.095 186 L CA 1.566 56.025 54.840 -0.634 0.000 0.770 186 L CB -0.524 41.166 42.059 -0.616 0.000 0.914 186 L HN 0.132 nan 8.230 nan 0.000 0.439 187 V N -0.579 119.220 119.914 -0.191 0.000 2.295 187 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 187 V C 2.478 178.476 176.094 -0.160 0.000 1.049 187 V CA 2.268 64.475 62.300 -0.155 0.000 1.024 187 V CB -0.989 30.756 31.823 -0.129 0.000 0.648 187 V HN 0.517 nan 8.190 nan 0.000 0.447 188 T N 0.294 114.772 114.554 -0.125 0.000 2.746 188 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 188 T C 2.014 176.681 174.700 -0.056 0.000 1.039 188 T CA 1.659 63.706 62.100 -0.087 0.000 1.142 188 T CB -0.403 68.440 68.868 -0.042 0.000 0.866 188 T HN 0.570 nan 8.240 nan 0.000 0.444 189 A N 1.084 123.859 122.820 -0.075 0.000 1.898 189 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 189 A C 2.608 180.172 177.584 -0.033 0.000 1.181 189 A CA 1.767 53.779 52.037 -0.041 0.000 0.620 189 A CB -0.754 18.207 19.000 -0.066 0.000 0.819 189 A HN 0.430 nan 8.150 nan 0.000 0.442 190 S N -0.712 114.920 115.700 -0.114 0.000 2.382 190 S HA -0.200 4.270 4.470 -0.000 0.000 0.228 190 S C 2.122 176.815 174.600 0.154 0.000 1.027 190 S CA 1.402 59.626 58.200 0.039 0.000 0.991 190 S CB -0.282 62.900 63.200 -0.031 0.000 0.823 190 S HN 0.735 nan 8.310 nan 0.000 0.469 191 Q N 0.957 120.769 119.800 0.020 0.000 2.084 191 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 191 Q C 2.198 178.233 176.000 0.058 0.000 0.978 191 Q CA 1.358 57.163 55.803 0.003 0.000 0.844 191 Q CB -0.325 28.341 28.738 -0.121 0.000 0.898 191 Q HN 0.549 nan 8.270 nan 0.000 0.426 192 A N 0.063 122.929 122.820 0.076 0.000 1.933 192 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 192 A C 1.685 179.357 177.584 0.147 0.000 1.175 192 A CA 1.296 53.390 52.037 0.095 0.000 0.628 192 A CB -1.149 17.907 19.000 0.094 0.000 0.814 192 A HN 0.783 nan 8.150 nan 0.000 0.444 193 W N 0.582 121.883 121.300 0.002 0.000 2.418 193 W HA 0.036 4.696 4.660 -0.000 0.000 0.292 193 W C 2.304 178.831 176.519 0.013 0.000 1.213 193 W CA 1.651 59.010 57.345 0.023 0.000 1.283 193 W CB -0.162 29.314 29.460 0.027 0.000 1.119 193 W HN 0.318 nan 8.180 nan 0.000 0.542 194 A N 0.292 123.064 122.820 -0.080 0.000 1.933 194 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 194 A C 1.893 179.327 177.584 -0.251 0.000 1.175 194 A CA 1.941 53.785 52.037 -0.321 0.000 0.628 194 A CB -0.768 18.183 19.000 -0.081 0.000 0.814 194 A HN 0.545 nan 8.150 nan 0.000 0.444 195 Q N -1.061 118.675 119.800 -0.107 0.000 2.083 195 Q HA -0.096 4.244 4.340 -0.000 0.000 0.198 195 Q C 2.206 178.154 176.000 -0.088 0.000 0.969 195 Q CA 1.772 57.533 55.803 -0.070 0.000 0.838 195 Q CB -0.356 28.379 28.738 -0.006 0.000 0.900 195 Q HN 0.650 nan 8.270 nan 0.000 0.436 196 T N 1.543 116.048 114.554 -0.082 0.000 2.652 196 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 196 T C 1.351 175.990 174.700 -0.101 0.000 1.039 196 T CA 1.327 63.393 62.100 -0.057 0.000 1.153 196 T CB -0.189 68.675 68.868 -0.006 0.000 0.863 196 T HN 0.243 nan 8.240 nan 0.000 0.428 197 N N 0.845 119.404 118.700 -0.236 0.000 2.383 197 N HA 0.280 5.020 4.740 -0.000 0.000 0.192 197 N C 1.726 177.077 175.510 -0.266 0.000 1.141 197 N CA 0.377 53.283 53.050 -0.239 0.000 0.851 197 N CB 0.019 38.248 38.487 -0.430 0.000 0.976 197 N HN 0.360 nan 8.380 nan 0.000 0.465 198 A N 1.518 124.204 122.820 -0.224 0.000 1.865 198 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 198 A C 2.261 179.772 177.584 -0.121 0.000 1.191 198 A CA 0.979 52.905 52.037 -0.184 0.000 0.623 198 A CB -0.704 18.218 19.000 -0.130 0.000 0.826 198 A HN 0.210 nan 8.150 nan 0.000 0.444 199 L N -0.858 120.321 121.223 -0.074 0.000 1.956 199 L HA -0.289 4.051 4.340 -0.000 0.000 0.216 199 L C 3.173 180.029 176.870 -0.023 0.000 1.073 199 L CA 1.534 56.351 54.840 -0.039 0.000 0.762 199 L CB -0.808 41.241 42.059 -0.017 0.000 0.889 199 L HN 0.469 nan 8.230 nan 0.000 0.433 200 A N -0.143 122.682 122.820 0.008 0.000 1.917 200 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 200 A C 2.251 179.864 177.584 0.048 0.000 1.182 200 A CA 1.860 53.940 52.037 0.071 0.000 0.633 200 A CB -0.861 18.247 19.000 0.179 0.000 0.819 200 A HN 0.411 nan 8.150 nan 0.000 0.448 201 L N -1.306 119.876 121.223 -0.069 0.000 2.093 201 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 201 L C 3.363 180.187 176.870 -0.077 0.000 1.085 201 L CA 1.398 56.154 54.840 -0.139 0.000 0.755 201 L CB -0.628 41.236 42.059 -0.326 0.000 0.904 201 L HN 0.556 nan 8.230 nan 0.000 0.435 202 R N 0.398 120.854 120.500 -0.073 0.000 2.081 202 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 202 R C 1.858 178.142 176.300 -0.027 0.000 1.131 202 R CA 1.899 57.968 56.100 -0.052 0.000 0.960 202 R CB -2.303 27.966 30.300 -0.052 0.000 0.856 202 R HN 0.585 nan 8.270 nan 0.000 0.436 203 D N 0.272 120.666 120.400 -0.011 0.000 2.392 203 D HA 0.139 4.779 4.640 -0.000 0.000 0.228 203 D C 0.916 177.222 176.300 0.009 0.000 1.003 203 D CA 0.747 54.749 54.000 0.003 0.000 0.917 203 D CB -0.149 40.660 40.800 0.015 0.000 0.890 203 D HN 0.549 nan 8.370 nan 0.000 0.532 204 S N -1.055 114.650 115.700 0.008 0.000 2.584 204 S HA 0.548 5.018 4.470 -0.000 0.000 0.273 204 S C 1.780 176.372 174.600 -0.013 0.000 1.311 204 S CA -0.010 58.196 58.200 0.008 0.000 1.034 204 S CB 1.689 64.903 63.200 0.023 0.000 0.939 204 S HN 0.566 nan 8.310 nan 0.000 0.513 205 A N 2.328 125.133 122.820 -0.025 0.000 1.873 205 A HA 0.057 4.377 4.320 -0.000 0.000 0.215 205 A C 0.635 178.196 177.584 -0.038 0.000 1.186 205 A CA 1.527 53.544 52.037 -0.033 0.000 0.616 205 A CB -0.446 18.528 19.000 -0.044 0.000 0.823 205 A HN 0.887 nan 8.150 nan 0.000 0.442 206 D N -3.217 117.151 120.400 -0.053 0.000 2.610 206 D HA 0.605 5.244 4.640 -0.000 0.000 0.271 206 D C -0.891 175.390 176.300 -0.032 0.000 1.174 206 D CA -0.581 53.395 54.000 -0.040 0.000 0.949 206 D CB 0.790 41.565 40.800 -0.041 0.000 1.430 206 D HN 0.112 nan 8.370 nan 0.000 0.467 207 I N -0.464 120.109 120.570 0.005 0.000 2.582 207 I HA 0.463 4.633 4.170 -0.000 0.000 0.292 207 I C -0.635 175.548 176.117 0.110 0.000 1.066 207 I CA -1.073 60.257 61.300 0.049 0.000 1.053 207 I CB 1.857 39.876 38.000 0.032 0.000 1.241 207 I HN 0.095 nan 8.210 nan 0.000 0.421 208 R N 6.757 127.368 120.500 0.185 0.000 2.439 208 R HA 0.637 4.977 4.340 -0.000 0.000 0.310 208 R C -1.210 175.193 176.300 0.172 0.000 0.955 208 R CA -0.761 55.501 56.100 0.270 0.000 0.853 208 R CB 1.756 32.303 30.300 0.410 0.000 1.171 208 R HN 0.558 nan 8.270 nan 0.000 0.449 209 L N 1.250 122.557 121.223 0.141 0.000 2.309 209 L HA 0.603 4.943 4.340 -0.000 0.000 0.282 209 L C 0.597 177.496 176.870 0.049 0.000 1.036 209 L CA -0.551 54.329 54.840 0.067 0.000 0.806 209 L CB 1.907 43.981 42.059 0.026 0.000 1.220 209 L HN 0.477 nan 8.230 nan 0.000 0.429 210 T N 1.036 115.584 114.554 -0.010 0.000 2.864 210 T HA 0.872 5.221 4.350 -0.000 0.000 0.299 210 T C -0.612 174.111 174.700 0.038 0.000 1.166 210 T CA -0.170 61.936 62.100 0.010 0.000 1.007 210 T CB 2.115 70.887 68.868 -0.160 0.000 1.219 210 T HN 0.905 nan 8.240 nan 0.000 0.506 211 G N 2.039 110.897 108.800 0.097 0.000 2.441 211 G HA2 0.610 4.570 3.960 -0.000 0.000 0.294 211 G HA3 0.610 4.570 3.960 -0.000 0.000 0.294 211 G C -3.346 171.595 174.900 0.068 0.000 1.393 211 G CA -0.847 44.263 45.100 0.017 0.000 0.796 211 G HN 0.607 nan 8.290 nan 0.000 0.494 212 P HA 0.328 nan 4.420 nan 0.000 0.274 212 P C 1.106 178.426 177.300 0.033 0.000 1.231 212 P CA 0.624 63.720 63.100 -0.007 0.000 0.790 212 P CB 1.435 33.077 31.700 -0.096 0.000 0.951 213 A N 2.830 125.676 122.820 0.042 0.000 1.971 213 A HA -0.242 4.078 4.320 -0.000 0.000 0.222 213 A C 1.915 179.518 177.584 0.032 0.000 1.182 213 A CA 2.856 54.910 52.037 0.029 0.000 0.649 213 A CB -2.201 16.784 19.000 -0.024 0.000 0.818 213 A HN 0.698 nan 8.150 nan 0.000 0.458 214 T N -2.832 111.714 114.554 -0.013 0.000 3.155 214 T HA 0.198 4.548 4.350 -0.000 0.000 0.264 214 T C 0.841 175.520 174.700 -0.035 0.000 1.160 214 T CA 1.190 63.270 62.100 -0.032 0.000 1.075 214 T CB -0.309 68.518 68.868 -0.068 0.000 0.921 214 T HN 0.340 nan 8.240 nan 0.000 0.533 215 L N -0.678 120.537 121.223 -0.014 0.000 3.366 215 L HA 0.437 4.777 4.340 -0.000 0.000 0.304 215 L C 1.104 177.997 176.870 0.037 0.000 1.292 215 L CA -0.419 54.399 54.840 -0.036 0.000 1.012 215 L CB -0.000 41.969 42.059 -0.149 0.000 1.414 215 L HN 0.080 nan 8.230 nan 0.000 0.603 216 F N 1.744 121.663 119.950 -0.052 0.000 2.102 216 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 216 F C 2.110 177.881 175.800 -0.048 0.000 1.105 216 F CA 1.994 59.974 58.000 -0.034 0.000 1.239 216 F CB -0.188 38.802 39.000 -0.017 0.000 0.991 216 F HN 0.115 nan 8.300 nan 0.000 0.474 217 G N -1.104 107.657 108.800 -0.066 0.000 2.422 217 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 217 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 217 G C 1.640 176.435 174.900 -0.175 0.000 1.146 217 G CA 1.386 46.409 45.100 -0.128 0.000 0.769 217 G HN 0.405 nan 8.290 nan 0.000 0.547 218 T N 0.951 115.434 114.554 -0.117 0.000 2.737 218 T HA -0.134 4.216 4.350 -0.000 0.000 0.265 218 T C 2.700 177.261 174.700 -0.232 0.000 1.038 218 T CA 1.898 63.914 62.100 -0.140 0.000 1.144 218 T CB -0.456 68.380 68.868 -0.054 0.000 0.866 218 T HN 0.327 nan 8.240 nan 0.000 0.434 219 V N 0.263 120.045 119.914 -0.220 0.000 2.626 219 V HA -0.091 4.029 4.120 -0.000 0.000 0.252 219 V C 2.280 178.164 176.094 -0.349 0.000 1.067 219 V CA 1.151 63.321 62.300 -0.216 0.000 1.081 219 V CB -0.768 30.983 31.823 -0.120 0.000 0.686 219 V HN 0.287 nan 8.190 nan 0.000 0.468 220 Q N 0.560 120.032 119.800 -0.547 0.000 2.083 220 Q HA -0.186 4.154 4.340 -0.000 0.000 0.198 220 Q C 2.313 177.766 176.000 -0.911 0.000 0.969 220 Q CA 2.105 57.476 55.803 -0.721 0.000 0.838 220 Q CB -0.163 28.067 28.738 -0.848 0.000 0.900 220 Q HN 0.808 nan 8.270 nan 0.000 0.436 221 E N 0.387 120.059 120.200 -0.879 0.000 2.047 221 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 221 E C 1.966 178.345 176.600 -0.367 0.000 0.987 221 E CA 1.519 57.538 56.400 -0.636 0.000 0.799 221 E CB -0.694 28.576 29.700 -0.717 0.000 0.752 221 E HN 0.341 nan 8.360 nan 0.000 0.449 222 G N 0.460 109.067 108.800 -0.321 0.000 2.476 222 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 222 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 222 G C 1.729 176.553 174.900 -0.126 0.000 1.164 222 G CA 1.466 46.462 45.100 -0.174 0.000 0.768 222 G HN 0.469 nan 8.290 nan 0.000 0.560 223 A N 0.301 123.025 122.820 -0.160 0.000 1.902 223 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 223 A C 2.373 179.914 177.584 -0.072 0.000 1.181 223 A CA 1.753 53.726 52.037 -0.107 0.000 0.623 223 A CB -0.477 18.440 19.000 -0.137 0.000 0.818 223 A HN 0.473 nan 8.150 nan 0.000 0.443 224 L N -0.296 120.878 121.223 -0.082 0.000 2.046 224 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 224 L C 0.999 177.882 176.870 0.021 0.000 1.077 224 L CA 1.479 56.326 54.840 0.011 0.000 0.747 224 L CB -0.540 41.599 42.059 0.133 0.000 0.896 224 L HN 0.115 nan 8.230 nan 0.000 0.432 228 E N -0.316 119.895 120.200 0.019 0.000 2.072 228 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 228 E C 1.161 177.779 176.600 0.028 0.000 0.985 228 E CA 2.034 58.451 56.400 0.028 0.000 0.801 228 E CB 0.138 29.866 29.700 0.047 0.000 0.750 228 E HN 0.628 nan 8.360 nan 0.000 0.452 229 T N 0.672 115.244 114.554 0.029 0.000 2.939 229 T HA 0.056 4.406 4.350 -0.000 0.000 0.254 229 T C 1.738 176.435 174.700 -0.005 0.000 1.041 229 T CA 0.562 62.676 62.100 0.023 0.000 1.142 229 T CB 0.058 68.937 68.868 0.018 0.000 0.874 229 T HN 0.124 nan 8.240 nan 0.000 0.452 230 L N 0.328 121.541 121.223 -0.017 0.000 2.509 230 L HA 0.237 4.577 4.340 -0.000 0.000 0.222 230 L C 0.692 177.549 176.870 -0.020 0.000 1.123 230 L CA 0.003 54.826 54.840 -0.028 0.000 0.856 230 L CB -0.151 41.885 42.059 -0.039 0.000 0.985 230 L HN 0.084 nan 8.230 nan 0.000 0.456 231 R N -0.697 119.796 120.500 -0.012 0.000 3.875 231 R HA -0.174 4.166 4.340 -0.000 0.000 0.321 231 R C -0.140 176.152 176.300 -0.013 0.000 1.196 231 R CA 0.949 57.043 56.100 -0.010 0.000 0.868 231 R CB -3.200 27.094 30.300 -0.010 0.000 1.333 231 R HN 0.606 nan 8.270 nan 0.000 0.522 232 C N -3.064 116.227 119.300 -0.015 0.000 2.848 232 C HA 0.866 5.326 4.460 -0.000 0.000 0.317 232 C C -2.483 172.500 174.990 -0.012 0.000 1.260 232 C CA -2.579 56.430 59.018 -0.015 0.000 1.656 232 C CB 2.029 29.757 27.740 -0.020 0.000 2.174 232 C HN 0.040 nan 8.230 nan 0.000 0.479 233 P HA 0.418 nan 4.420 nan 0.000 0.268 233 P C -0.933 176.369 177.300 0.004 0.000 1.204 233 P CA 0.168 63.266 63.100 -0.003 0.000 0.768 233 P CB 0.570 32.269 31.700 -0.002 0.000 0.842 234 V N 2.699 122.617 119.914 0.006 0.000 2.711 234 V HA 0.438 4.558 4.120 -0.000 0.000 0.304 234 V C -0.504 175.587 176.094 -0.004 0.000 1.097 234 V CA -0.452 61.855 62.300 0.012 0.000 0.906 234 V CB 2.259 34.079 31.823 -0.004 0.000 1.015 234 V HN 0.472 nan 8.190 nan 0.000 0.427 235 S N 1.844 117.551 115.700 0.012 0.000 2.548 235 S HA 0.872 5.342 4.470 -0.000 0.000 0.286 235 S C -0.000 174.491 174.600 -0.181 0.000 1.098 235 S CA -0.579 57.551 58.200 -0.117 0.000 0.930 235 S CB 2.203 65.327 63.200 -0.126 0.000 1.070 235 S HN 1.187 nan 8.310 nan 0.000 0.480 236 G N 1.068 109.655 108.800 -0.356 0.000 2.470 236 G HA2 0.674 4.634 3.960 -0.000 0.000 0.320 236 G HA3 0.674 4.634 3.960 -0.000 0.000 0.320 236 G C -1.749 172.959 174.900 -0.321 0.000 1.245 236 G CA -0.415 44.534 45.100 -0.251 0.000 0.935 236 G HN 0.494 nan 8.290 nan 0.000 0.476 237 Y N 0.215 120.590 120.300 0.124 0.000 2.499 237 Y HA 0.430 4.980 4.550 -0.000 0.000 0.347 237 Y C 0.363 176.448 175.900 0.308 0.000 0.987 237 Y CA -1.168 57.098 58.100 0.278 0.000 1.044 237 Y CB 1.939 40.569 38.460 0.285 0.000 1.245 237 Y HN 0.440 nan 8.280 nan 0.000 0.461 238 E N 2.162 122.684 120.200 0.536 0.000 2.373 238 E HA -0.017 4.333 4.350 -0.000 0.000 0.267 238 E C 0.478 177.276 176.600 0.330 0.000 1.032 238 E CA -0.030 56.582 56.400 0.354 0.000 0.889 238 E CB 0.580 30.345 29.700 0.109 0.000 0.984 238 E HN 0.722 nan 8.360 nan 0.000 0.425 239 F N 4.959 124.997 119.950 0.147 0.000 2.027 239 F HA -0.280 4.247 4.527 -0.000 0.000 0.297 239 F C 1.788 177.699 175.800 0.185 0.000 1.129 239 F CA 2.147 60.233 58.000 0.144 0.000 1.195 239 F CB 0.078 39.119 39.000 0.069 0.000 0.960 239 F HN 0.555 nan 8.300 nan 0.000 0.485 240 E N 0.250 120.467 120.200 0.029 0.000 2.153 240 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 240 E C 2.139 178.704 176.600 -0.059 0.000 0.988 240 E CA 1.232 57.568 56.400 -0.106 0.000 0.811 240 E CB -0.459 29.257 29.700 0.026 0.000 0.746 240 E HN 0.581 nan 8.360 nan 0.000 0.466 241 E N 0.146 120.374 120.200 0.047 0.000 2.106 241 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 241 E C 1.918 178.588 176.600 0.117 0.000 0.984 241 E CA 0.380 56.849 56.400 0.114 0.000 0.806 241 E CB -0.432 29.377 29.700 0.182 0.000 0.750 241 E HN 0.248 nan 8.360 nan 0.000 0.458 242 F N 1.712 121.616 119.950 -0.077 0.000 2.102 242 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 242 F C 2.075 177.710 175.800 -0.276 0.000 1.105 242 F CA 1.035 58.887 58.000 -0.247 0.000 1.239 242 F CB -0.097 38.756 39.000 -0.245 0.000 0.991 242 F HN -0.089 nan 8.300 nan 0.000 0.474 243 I N 0.135 120.487 120.570 -0.363 0.000 2.179 243 I HA -0.324 3.846 4.170 -0.000 0.000 0.242 243 I C 2.618 178.578 176.117 -0.263 0.000 1.088 243 I CA 1.823 62.874 61.300 -0.415 0.000 1.357 243 I CB -1.733 36.025 38.000 -0.403 0.000 1.051 243 I HN 0.353 nan 8.210 nan 0.000 0.409 244 H N 0.719 119.647 119.070 -0.236 0.000 2.352 244 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 244 H C 1.468 176.707 175.328 -0.148 0.000 1.097 244 H CA 1.610 57.567 56.048 -0.152 0.000 1.311 244 H CB 0.214 29.921 29.762 -0.091 0.000 1.377 244 H HN 0.335 nan 8.280 nan 0.000 0.504 245 G N 0.193 108.877 108.800 -0.193 0.000 3.936 245 G HA2 0.106 4.066 3.960 -0.000 0.000 0.296 245 G HA3 0.106 4.066 3.960 -0.000 0.000 0.296 245 G C 1.135 175.847 174.900 -0.313 0.000 1.121 245 G CA -0.111 44.860 45.100 -0.214 0.000 0.899 245 G HN 0.312 nan 8.290 nan 0.000 0.542 246 I N 0.247 120.553 120.570 -0.440 0.000 2.194 246 I HA -0.221 3.949 4.170 -0.000 0.000 0.246 246 I C 2.163 178.087 176.117 -0.322 0.000 1.093 246 I CA 1.361 62.281 61.300 -0.635 0.000 1.355 246 I CB -0.189 37.465 38.000 -0.577 0.000 1.046 246 I HN 0.371 nan 8.210 nan 0.000 0.413 247 Y N 1.363 121.491 120.300 -0.286 0.000 2.274 247 Y HA -0.224 4.326 4.550 -0.000 0.000 0.290 247 Y C 2.049 177.878 175.900 -0.118 0.000 1.145 247 Y CA 1.998 59.989 58.100 -0.182 0.000 1.203 247 Y CB -0.412 37.949 38.460 -0.166 0.000 0.984 247 Y HN 0.314 nan 8.280 nan 0.000 0.533 248 N N -0.618 117.959 118.700 -0.205 0.000 2.353 248 N HA 0.148 4.888 4.740 -0.000 0.000 0.185 248 N C 0.974 176.415 175.510 -0.115 0.000 1.098 248 N CA 0.865 53.800 53.050 -0.191 0.000 0.872 248 N CB 0.198 38.648 38.487 -0.062 0.000 0.970 248 N HN 0.375 nan 8.380 nan 0.000 0.467 249 A N -0.963 121.764 122.820 -0.155 0.000 2.431 249 A HA 0.365 4.685 4.320 -0.000 0.000 0.239 249 A C -0.272 177.375 177.584 0.104 0.000 1.230 249 A CA -0.174 51.808 52.037 -0.091 0.000 0.928 249 A CB 0.264 18.999 19.000 -0.443 0.000 1.006 249 A HN 0.143 nan 8.150 nan 0.000 0.520 250 F N 0.590 120.452 119.950 -0.147 0.000 2.639 250 F HA 0.431 4.958 4.527 -0.000 0.000 0.326 250 F C -1.219 174.526 175.800 -0.091 0.000 1.150 250 F CA -1.091 56.889 58.000 -0.032 0.000 1.057 250 F CB 1.262 40.283 39.000 0.035 0.000 1.300 250 F HN 0.266 nan 8.300 nan 0.000 0.486 251 N N 3.238 121.738 118.700 -0.332 0.000 2.469 251 N HA 0.640 5.380 4.740 -0.000 0.000 0.286 251 N C 0.290 175.721 175.510 -0.133 0.000 1.275 251 N CA -0.318 52.637 53.050 -0.158 0.000 0.790 251 N CB 1.398 39.785 38.487 -0.166 0.000 1.446 251 N HN 0.559 nan 8.380 nan 0.000 0.501 252 A N -0.612 122.221 122.820 0.021 0.000 2.042 252 A HA -0.210 4.110 4.320 -0.000 0.000 0.222 252 A C 1.306 178.915 177.584 0.042 0.000 1.167 252 A CA 1.449 53.547 52.037 0.101 0.000 0.649 252 A CB -0.627 18.441 19.000 0.114 0.000 0.809 252 A HN 0.656 nan 8.150 nan 0.000 0.457 253 Q N -0.050 119.716 119.800 -0.056 0.000 2.247 253 Q HA 0.209 4.549 4.340 -0.000 0.000 0.204 253 Q C -0.104 175.819 176.000 -0.129 0.000 0.872 253 Q CA 0.068 55.838 55.803 -0.055 0.000 0.951 253 Q CB 0.347 29.060 28.738 -0.042 0.000 1.099 253 Q HN 0.554 nan 8.270 nan 0.000 0.501 254 S N 0.715 116.212 115.700 -0.338 0.000 2.632 254 S HA 0.634 5.104 4.470 -0.000 0.000 0.271 254 S C -0.099 174.388 174.600 -0.190 0.000 1.260 254 S CA -0.556 57.353 58.200 -0.485 0.000 1.010 254 S CB 1.476 63.938 63.200 -1.230 0.000 0.965 254 S HN 0.311 nan 8.310 nan 0.000 0.534 255 A N 1.455 124.292 122.820 0.028 0.000 2.324 255 A HA 0.749 5.069 4.320 -0.000 0.000 0.330 255 A C -1.023 176.824 177.584 0.438 0.000 1.165 255 A CA -0.592 51.626 52.037 0.303 0.000 0.813 255 A CB 0.619 19.779 19.000 0.266 0.000 1.197 255 A HN 0.633 nan 8.150 nan 0.000 0.484 256 L N 2.953 124.506 121.223 0.550 0.000 2.313 256 L HA 0.727 5.067 4.340 -0.000 0.000 0.283 256 L C -0.659 176.435 176.870 0.372 0.000 1.013 256 L CA -0.101 54.999 54.840 0.434 0.000 0.816 256 L CB 0.785 43.018 42.059 0.290 0.000 1.236 256 L HN 0.670 nan 8.230 nan 0.000 0.419 260 D N 4.197 124.501 120.400 -0.160 0.000 2.517 260 D HA 0.197 4.837 4.640 -0.000 0.000 0.301 260 D C -1.748 174.465 176.300 -0.144 0.000 1.202 260 D CA -1.065 52.848 54.000 -0.146 0.000 0.910 260 D CB 1.737 42.500 40.800 -0.062 0.000 1.021 260 D HN 0.262 nan 8.370 nan 0.000 0.499 261 P HA -0.162 nan 4.420 nan 0.000 0.216 261 P C 0.352 177.615 177.300 -0.062 0.000 1.150 261 P CA 1.280 64.248 63.100 -0.219 0.000 0.837 261 P CB 0.513 31.974 31.700 -0.399 0.000 0.786 262 Q N -1.569 118.177 119.800 -0.090 0.000 2.456 262 Q HA 0.628 4.968 4.340 -0.000 0.000 0.284 262 Q C -3.130 172.834 176.000 -0.061 0.000 1.061 262 Q CA -2.759 53.014 55.803 -0.051 0.000 0.799 262 Q CB 0.567 29.272 28.738 -0.054 0.000 1.445 262 Q HN -0.223 nan 8.270 nan 0.000 0.411 263 P HA 0.053 nan 4.420 nan 0.000 0.264 263 P C -1.239 176.020 177.300 -0.068 0.000 1.193 263 P CA 0.477 63.551 63.100 -0.044 0.000 0.763 263 P CB 0.397 32.082 31.700 -0.024 0.000 0.810 264 D N 2.094 122.441 120.400 -0.088 0.000 2.616 264 D HA 0.258 4.898 4.640 -0.000 0.000 0.238 264 D C 0.687 176.927 176.300 -0.100 0.000 1.354 264 D CA -0.538 53.393 54.000 -0.116 0.000 0.970 264 D CB 1.831 42.513 40.800 -0.197 0.000 1.369 264 D HN 0.211 nan 8.370 nan 0.000 0.585 265 A N 4.548 127.333 122.820 -0.058 0.000 1.908 265 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 265 A C 2.014 179.590 177.584 -0.015 0.000 1.181 265 A CA 1.282 53.303 52.037 -0.027 0.000 0.627 265 A CB -0.145 18.850 19.000 -0.008 0.000 0.818 265 A HN 0.661 nan 8.150 nan 0.000 0.445 266 R N -0.814 119.674 120.500 -0.020 0.000 2.066 266 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 266 R C 2.522 178.838 176.300 0.027 0.000 1.131 266 R CA 1.598 57.739 56.100 0.069 0.000 0.955 266 R CB -0.347 30.062 30.300 0.183 0.000 0.851 266 R HN 0.688 nan 8.270 nan 0.000 0.432 267 Q N 0.364 119.972 119.800 -0.319 0.000 2.079 267 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 267 Q C 1.517 177.470 176.000 -0.078 0.000 0.974 267 Q CA 1.213 56.784 55.803 -0.388 0.000 0.840 267 Q CB -0.023 28.372 28.738 -0.573 0.000 0.898 267 Q HN 0.307 nan 8.270 nan 0.000 0.430 268 D N 0.264 120.626 120.400 -0.063 0.000 2.144 268 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 268 D C 1.883 178.201 176.300 0.030 0.000 0.984 268 D CA 1.000 54.994 54.000 -0.010 0.000 0.834 268 D CB -0.061 40.732 40.800 -0.012 0.000 0.955 268 D HN 0.013 nan 8.370 nan 0.000 0.465 269 R N 0.650 121.179 120.500 0.048 0.000 2.066 269 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 269 R C 2.196 178.550 176.300 0.091 0.000 1.131 269 R CA 0.762 56.903 56.100 0.069 0.000 0.955 269 R CB -0.984 29.361 30.300 0.076 0.000 0.851 269 R HN 0.183 nan 8.270 nan 0.000 0.432 270 L N 0.246 121.554 121.223 0.143 0.000 1.989 270 L HA -0.050 4.290 4.340 -0.000 0.000 0.211 270 L C 2.159 179.087 176.870 0.096 0.000 1.071 270 L CA 2.389 57.318 54.840 0.148 0.000 0.749 270 L CB -0.954 41.283 42.059 0.296 0.000 0.890 270 L HN 0.269 nan 8.230 nan 0.000 0.431 271 A N -1.156 121.719 122.820 0.092 0.000 1.940 271 A HA -0.317 4.003 4.320 -0.000 0.000 0.219 271 A C 2.317 179.936 177.584 0.059 0.000 1.176 271 A CA 2.055 54.128 52.037 0.061 0.000 0.631 271 A CB -0.767 18.262 19.000 0.048 0.000 0.814 271 A HN 0.706 nan 8.150 nan 0.000 0.446 272 Q N -0.698 119.139 119.800 0.061 0.000 2.020 272 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 272 Q C 1.939 177.992 176.000 0.088 0.000 0.982 272 Q CA 1.697 57.537 55.803 0.062 0.000 0.838 272 Q CB -0.168 28.602 28.738 0.054 0.000 0.899 272 Q HN 0.578 nan 8.270 nan 0.000 0.423 273 I N 0.735 121.366 120.570 0.101 0.000 2.252 273 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 273 I C 2.356 178.614 176.117 0.236 0.000 1.102 273 I CA 0.755 62.149 61.300 0.157 0.000 1.385 273 I CB -1.246 36.823 38.000 0.113 0.000 1.064 273 I HN 0.324 nan 8.210 nan 0.000 0.414 274 L N 1.559 122.856 121.223 0.123 0.000 2.191 274 L HA -0.037 4.303 4.340 -0.000 0.000 0.212 274 L C 2.347 179.325 176.870 0.180 0.000 1.103 274 L CA 1.724 56.624 54.840 0.100 0.000 0.769 274 L CB -1.178 40.843 42.059 -0.063 0.000 0.908 274 L HN 0.226 nan 8.230 nan 0.000 0.438 275 G N -1.407 107.472 108.800 0.131 0.000 2.471 275 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 275 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 275 G C 1.369 176.333 174.900 0.107 0.000 1.125 275 G CA 0.535 45.696 45.100 0.100 0.000 0.775 275 G HN 0.534 nan 8.290 nan 0.000 0.548 276 E N -0.998 119.291 120.200 0.148 0.000 2.427 276 E HA -0.017 4.333 4.350 -0.000 0.000 0.196 276 E C 1.580 178.114 176.600 -0.110 0.000 1.028 276 E CA 0.230 56.642 56.400 0.021 0.000 0.864 276 E CB 0.018 29.720 29.700 0.003 0.000 0.813 276 E HN 0.715 nan 8.360 nan 0.000 0.514 277 W N 0.177 121.498 121.300 0.036 0.000 2.842 277 W HA 0.160 4.820 4.660 -0.000 0.000 0.267 277 W C 0.763 177.332 176.519 0.083 0.000 1.219 277 W CA 0.115 57.495 57.345 0.058 0.000 1.458 277 W CB 0.926 30.426 29.460 0.066 0.000 1.006 277 W HN -0.256 nan 8.180 nan 0.000 0.603 278 T N 0.395 115.119 114.554 0.283 0.000 2.982 278 T HA 0.251 4.601 4.350 -0.000 0.000 0.321 278 T C -2.395 172.387 174.700 0.136 0.000 1.229 278 T CA -1.658 60.574 62.100 0.220 0.000 1.044 278 T CB 1.984 71.041 68.868 0.315 0.000 1.184 278 T HN -0.321 nan 8.240 nan 0.000 0.477 279 P HA 0.233 nan 4.420 nan 0.000 0.255 279 P C 0.222 177.503 177.300 -0.033 0.000 1.248 279 P CA -0.133 62.981 63.100 0.023 0.000 0.807 279 P CB 0.208 31.918 31.700 0.017 0.000 1.150 280 S N 0.942 116.674 115.700 0.053 0.000 3.983 280 S HA 0.294 4.764 4.470 -0.000 0.000 0.194 280 S C 0.449 175.070 174.600 0.034 0.000 1.464 280 S CA -0.136 58.099 58.200 0.059 0.000 1.021 280 S CB -0.987 62.368 63.200 0.259 0.000 1.424 280 S HN 0.142 nan 8.310 nan 0.000 0.473 281 I N 2.274 122.691 120.570 -0.255 0.000 2.418 281 I HA 0.391 4.561 4.170 -0.000 0.000 0.287 281 I C -1.328 174.609 176.117 -0.300 0.000 1.008 281 I CA -0.814 60.425 61.300 -0.102 0.000 1.104 281 I CB 1.420 39.414 38.000 -0.009 0.000 1.264 281 I HN 0.251 nan 8.210 nan 0.000 0.438 282 Y N 5.110 125.527 120.300 0.195 0.000 2.331 282 Y HA 0.576 5.126 4.550 -0.000 0.000 0.334 282 Y C -0.091 175.943 175.900 0.225 0.000 0.960 282 Y CA -0.802 57.461 58.100 0.271 0.000 1.130 282 Y CB 1.476 40.172 38.460 0.393 0.000 1.164 282 Y HN 0.392 nan 8.280 nan 0.000 0.458 283 R N 3.505 124.176 120.500 0.284 0.000 2.589 283 R HA 0.743 5.083 4.340 -0.000 0.000 0.293 283 R C -1.246 175.108 176.300 0.090 0.000 0.963 283 R CA -0.761 55.432 56.100 0.155 0.000 0.905 283 R CB 1.976 32.334 30.300 0.097 0.000 1.144 283 R HN 0.636 nan 8.270 nan 0.000 0.459 284 I N 1.737 122.334 120.570 0.045 0.000 2.389 284 I HA 0.660 4.830 4.170 -0.000 0.000 0.288 284 I C 0.271 176.470 176.117 0.136 0.000 0.999 284 I CA -0.388 60.931 61.300 0.031 0.000 1.129 284 I CB 2.107 40.090 38.000 -0.028 0.000 1.288 284 I HN 0.819 nan 8.210 nan 0.000 0.444 285 G N 6.397 115.370 108.800 0.288 0.000 2.328 285 G HA2 0.237 4.197 3.960 -0.000 0.000 0.295 285 G HA3 0.237 4.197 3.960 -0.000 0.000 0.295 285 G C -2.909 172.248 174.900 0.428 0.000 1.413 285 G CA -0.485 44.806 45.100 0.318 0.000 0.817 285 G HN 0.260 nan 8.290 nan 0.000 0.546 286 P HA 0.017 nan 4.420 nan 0.000 0.225 286 P C 0.702 178.083 177.300 0.136 0.000 1.156 286 P CA 1.144 64.406 63.100 0.269 0.000 0.787 286 P CB 0.485 32.324 31.700 0.232 0.000 0.802 287 Q N -0.102 119.766 119.800 0.112 0.000 2.135 287 Q HA 0.174 4.514 4.340 -0.000 0.000 0.231 287 Q C 0.096 176.131 176.000 0.058 0.000 0.817 287 Q CA -0.278 55.565 55.803 0.066 0.000 1.073 287 Q CB 1.137 29.901 28.738 0.044 0.000 1.176 287 Q HN 0.068 nan 8.270 nan 0.000 0.478 288 V N -1.679 118.282 119.914 0.077 0.000 2.686 288 V HA 0.173 4.292 4.120 -0.000 0.000 0.295 288 V C 0.326 176.459 176.094 0.064 0.000 1.055 288 V CA -0.811 61.529 62.300 0.067 0.000 1.050 288 V CB 1.414 33.286 31.823 0.082 0.000 0.984 288 V HN 0.084 nan 8.190 nan 0.000 0.482 289 E N 3.092 123.325 120.200 0.054 0.000 2.568 289 E HA -0.095 4.255 4.350 -0.000 0.000 0.262 289 E C 0.501 177.141 176.600 0.067 0.000 0.961 289 E CA 0.323 56.754 56.400 0.052 0.000 0.945 289 E CB 0.418 30.145 29.700 0.044 0.000 0.924 289 E HN 0.940 nan 8.360 nan 0.000 0.467 290 N N 3.373 122.110 118.700 0.062 0.000 3.091 290 N HA 0.015 4.755 4.740 -0.000 0.000 0.301 290 N C -0.399 175.158 175.510 0.079 0.000 1.325 290 N CA -0.304 52.790 53.050 0.074 0.000 1.143 290 N CB -0.806 37.717 38.487 0.060 0.000 1.450 290 N HN 0.614 nan 8.380 nan 0.000 0.542 291 N N -1.593 117.159 118.700 0.085 0.000 2.328 291 N HA 0.168 4.908 4.740 -0.000 0.000 0.277 291 N C 1.440 177.021 175.510 0.119 0.000 1.286 291 N CA -0.035 53.065 53.050 0.083 0.000 0.949 291 N CB -0.432 38.095 38.487 0.066 0.000 1.136 291 N HN -0.006 nan 8.380 nan 0.000 0.550 292 G N -1.047 107.822 108.800 0.114 0.000 2.464 292 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.217 292 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.217 292 G C 1.391 176.427 174.900 0.226 0.000 1.138 292 G CA 0.251 45.440 45.100 0.148 0.000 0.793 292 G HN 0.422 nan 8.290 nan 0.000 0.539 293 L N 0.427 121.770 121.223 0.200 0.000 2.056 293 L HA 0.050 4.390 4.340 -0.000 0.000 0.207 293 L C 0.870 178.073 176.870 0.554 0.000 1.078 293 L CA 0.343 55.352 54.840 0.282 0.000 0.749 293 L CB -0.503 41.553 42.059 -0.005 0.000 0.901 293 L HN 0.086 nan 8.230 nan 0.000 0.433 294 N N 0.717 119.644 118.700 0.377 0.000 2.483 294 N HA 0.243 4.983 4.740 -0.000 0.000 0.269 294 N C -0.596 175.067 175.510 0.256 0.000 1.209 294 N CA -0.387 52.868 53.050 0.342 0.000 0.969 294 N CB 1.294 39.888 38.487 0.177 0.000 1.173 294 N HN -0.147 nan 8.380 nan 0.000 0.475 295 L N 1.871 123.033 121.223 -0.101 0.000 2.321 295 L HA 0.323 4.663 4.340 -0.000 0.000 0.272 295 L C -0.349 176.505 176.870 -0.028 0.000 1.050 295 L CA -0.486 54.156 54.840 -0.330 0.000 0.893 295 L CB -0.537 40.884 42.059 -1.063 0.000 1.272 295 L HN 0.391 nan 8.230 nan 0.000 0.435 296 N N 4.675 123.418 118.700 0.071 0.000 2.422 296 N HA 0.250 4.990 4.740 -0.000 0.000 0.264 296 N C -1.657 173.932 175.510 0.132 0.000 1.063 296 N CA 0.040 53.160 53.050 0.117 0.000 0.959 296 N CB 0.542 39.082 38.487 0.089 0.000 1.087 296 N HN 0.507 nan 8.380 nan 0.000 0.483 297 F N 5.239 125.140 119.950 -0.082 0.000 2.628 297 F HA 0.448 4.975 4.527 -0.000 0.000 0.309 297 F C -2.385 173.251 175.800 -0.273 0.000 1.108 297 F CA -1.791 56.029 58.000 -0.300 0.000 0.971 297 F CB 2.333 40.930 39.000 -0.672 0.000 1.279 297 F HN 0.329 nan 8.300 nan 0.000 0.441 298 P HA 0.128 nan 4.420 nan 0.000 0.244 298 P C -0.678 176.349 177.300 -0.454 0.000 1.769 298 P CA 0.290 63.076 63.100 -0.524 0.000 1.102 298 P CB -0.722 30.680 31.700 -0.496 0.000 1.937 299 F N 0.680 120.614 119.950 -0.027 0.000 2.563 299 F HA -0.065 4.462 4.527 -0.000 0.000 0.363 299 F C 2.216 178.014 175.800 -0.003 0.000 1.123 299 F CA -0.046 58.012 58.000 0.097 0.000 1.307 299 F CB 0.395 39.413 39.000 0.030 0.000 1.115 299 F HN -0.027 nan 8.300 nan 0.000 0.592 300 V N 1.289 121.298 119.914 0.158 0.000 2.594 300 V HA -0.291 3.829 4.120 -0.000 0.000 0.253 300 V C 1.031 177.182 176.094 0.096 0.000 1.069 300 V CA 1.413 63.714 62.300 0.003 0.000 1.082 300 V CB -0.985 30.787 31.823 -0.085 0.000 0.680 300 V HN 0.947 nan 8.190 nan 0.000 0.469 301 N N 0.511 119.333 118.700 0.202 0.000 2.721 301 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 301 N C 0.108 175.688 175.510 0.116 0.000 1.072 301 N CA 1.079 54.244 53.050 0.192 0.000 0.710 301 N CB -1.325 37.264 38.487 0.170 0.000 0.993 301 N HN 0.739 nan 8.380 nan 0.000 0.547 302 D N 1.012 121.483 120.400 0.118 0.000 2.455 302 D HA -0.068 4.572 4.640 -0.000 0.000 0.241 302 D C 1.459 177.760 176.300 0.003 0.000 1.138 302 D CA 0.139 54.180 54.000 0.069 0.000 0.877 302 D CB 0.703 41.592 40.800 0.148 0.000 1.187 302 D HN 0.349 nan 8.370 nan 0.000 0.451 303 E N 3.295 123.467 120.200 -0.047 0.000 2.265 303 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 303 E C 0.209 176.726 176.600 -0.138 0.000 0.996 303 E CA 1.218 57.575 56.400 -0.071 0.000 0.832 303 E CB 0.117 29.783 29.700 -0.057 0.000 0.756 303 E HN 0.493 nan 8.360 nan 0.000 0.491 304 D N -0.545 119.665 120.400 -0.317 0.000 2.394 304 D HA 0.066 4.706 4.640 -0.000 0.000 0.226 304 D C 1.054 177.064 176.300 -0.482 0.000 0.990 304 D CA 0.411 54.109 54.000 -0.503 0.000 0.902 304 D CB -0.098 40.177 40.800 -0.876 0.000 1.038 304 D HN 0.218 nan 8.370 nan 0.000 0.499 305 F N 0.894 120.880 119.950 0.061 0.000 2.678 305 F HA 0.409 4.935 4.527 -0.000 0.000 0.305 305 F C 2.020 177.945 175.800 0.208 0.000 1.090 305 F CA -0.646 57.438 58.000 0.139 0.000 1.272 305 F CB -0.476 38.613 39.000 0.148 0.000 1.060 305 F HN -0.147 nan 8.300 nan 0.000 0.576 306 A N 0.607 123.579 122.820 0.254 0.000 2.125 306 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 306 A C 2.341 180.107 177.584 0.304 0.000 1.156 306 A CA 1.703 53.921 52.037 0.301 0.000 0.671 306 A CB -1.181 18.008 19.000 0.315 0.000 0.794 306 A HN 0.284 nan 8.150 nan 0.000 0.459 307 V N -3.796 116.193 119.914 0.125 0.000 2.453 307 V HA -0.248 3.872 4.120 -0.000 0.000 0.252 307 V C 2.061 178.166 176.094 0.018 0.000 1.068 307 V CA 2.016 64.315 62.300 -0.001 0.000 1.070 307 V CB -1.391 30.304 31.823 -0.214 0.000 0.664 307 V HN 0.394 nan 8.190 nan 0.000 0.461 308 F N 1.204 121.299 119.950 0.241 0.000 2.502 308 F HA 0.140 4.667 4.527 -0.000 0.000 0.298 308 F C 2.387 178.398 175.800 0.351 0.000 1.111 308 F CA 1.319 59.506 58.000 0.311 0.000 1.445 308 F CB -0.365 38.907 39.000 0.453 0.000 1.081 308 F HN 0.255 nan 8.300 nan 0.000 0.558 309 E N -1.150 119.295 120.200 0.409 0.000 2.065 309 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 309 E C 1.714 178.396 176.600 0.137 0.000 0.960 309 E CA 0.705 57.266 56.400 0.269 0.000 0.824 309 E CB -0.439 29.401 29.700 0.232 0.000 0.793 309 E HN 0.343 nan 8.360 nan 0.000 0.459 310 Y N 0.608 120.973 120.300 0.108 0.000 2.465 310 Y HA -0.156 4.394 4.550 -0.000 0.000 0.289 310 Y C 2.120 178.027 175.900 0.012 0.000 1.150 310 Y CA 0.487 58.570 58.100 -0.029 0.000 1.293 310 Y CB -0.055 38.302 38.460 -0.170 0.000 0.977 310 Y HN 0.123 nan 8.280 nan 0.000 0.556 311 I N -0.473 120.201 120.570 0.173 0.000 2.716 311 I HA -0.157 4.013 4.170 -0.000 0.000 0.259 311 I C 1.944 178.142 176.117 0.135 0.000 1.172 311 I CA 0.815 62.169 61.300 0.090 0.000 1.478 311 I CB -0.405 37.608 38.000 0.021 0.000 1.104 311 I HN 0.130 nan 8.210 nan 0.000 0.439 312 I N 1.715 122.401 120.570 0.194 0.000 2.118 312 I HA -0.233 3.937 4.170 -0.000 0.000 0.241 312 I C -0.319 175.863 176.117 0.108 0.000 1.070 312 I CA 1.619 63.022 61.300 0.171 0.000 1.327 312 I CB -1.869 36.205 38.000 0.124 0.000 1.034 312 I HN 0.206 nan 8.210 nan 0.000 0.405 313 P HA -0.133 nan 4.420 nan 0.000 0.218 313 P C 1.892 179.310 177.300 0.197 0.000 1.149 313 P CA 1.392 64.551 63.100 0.099 0.000 0.817 313 P CB -0.027 31.624 31.700 -0.081 0.000 0.785 314 L N -1.556 119.747 121.223 0.133 0.000 2.056 314 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 314 L C 1.726 178.646 176.870 0.083 0.000 1.078 314 L CA 1.139 56.045 54.840 0.110 0.000 0.749 314 L CB -0.942 41.142 42.059 0.043 0.000 0.901 314 L HN 0.086 nan 8.230 nan 0.000 0.433 318 C N 1.279 120.500 119.300 -0.132 0.000 2.413 318 C HA -0.065 4.395 4.460 -0.000 0.000 0.277 318 C C 2.792 177.535 174.990 -0.412 0.000 1.265 318 C CA 1.457 60.344 59.018 -0.218 0.000 1.752 318 C CB -0.858 26.777 27.740 -0.174 0.000 1.998 318 C HN 0.618 nan 8.230 nan 0.000 0.489 319 A N 0.226 122.722 122.820 -0.540 0.000 2.067 319 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 319 A C 1.738 179.215 177.584 -0.177 0.000 1.156 319 A CA 1.552 53.256 52.037 -0.554 0.000 0.683 319 A CB -0.297 18.492 19.000 -0.353 0.000 0.808 319 A HN 0.699 nan 8.150 nan 0.000 0.455 320 I N -4.913 115.597 120.570 -0.099 0.000 4.471 320 I HA 0.274 4.444 4.170 -0.000 0.000 0.326 320 I C 1.494 177.563 176.117 -0.080 0.000 1.300 320 I CA 0.478 61.751 61.300 -0.045 0.000 1.237 320 I CB -0.218 37.806 38.000 0.040 0.000 1.195 320 I HN 0.043 nan 8.210 nan 0.000 0.427 321 L N 1.616 122.776 121.223 -0.104 0.000 2.093 321 L HA 0.094 4.434 4.340 -0.000 0.000 0.208 321 L C -0.598 176.223 176.870 -0.082 0.000 1.085 321 L CA 0.436 55.215 54.840 -0.102 0.000 0.755 321 L CB -1.854 40.136 42.059 -0.115 0.000 0.904 321 L HN 0.365 nan 8.230 nan 0.000 0.435 322 P HA 0.000 nan 4.420 nan 0.000 0.216 322 P CA 0.000 63.062 63.100 -0.063 0.000 0.800 322 P CB 0.000 31.665 31.700 -0.058 0.000 0.726