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 3mxa_1_A DATA FIRST_RESID 2 DATA SEQUENCE NTKYNKEFLL YLAGFVDGDG SIIAQINPNQ SSKFKHRLRL TFYVTQKTQR DATA SEQUENCE RWFLDKLVDE IGVGYVRDSG SVSQYVLSEI KPLHNFLTQL QPFLKLKQKQ DATA SEQUENCE ANLVLKIIEQ LPSAKESPDK FLEVCTWVDQ IAALNDSKTR KTTSETVRAV DATA SEQUENCE LXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXSNKEFL DATA SEQUENCE LYLAGFVDSD GSIIAQIKPR QSNKFKHQLS LTFAVTQKTQ RRWFLDKLVD DATA SEQUENCE EIGVGYVYDS GSVSDYRLSE IKPLHNFLTQ LQPFLKLKQK QANLVLKIIE DATA SEQUENCE QLPSAKESPD KFLEVCTWVD QIAALNDSKT RKTTSETVRA VLDS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.464 175.510 -0.076 0.000 1.280 2 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 2 N CB 0.000 38.494 38.487 0.012 0.000 1.341 3 T N 0.487 114.957 114.554 -0.140 0.000 2.888 3 T HA 0.129 4.452 4.350 -0.045 0.000 0.301 3 T C 0.125 174.511 174.700 -0.522 0.000 1.001 3 T CA 0.228 62.141 62.100 -0.312 0.000 1.147 3 T CB 0.377 69.039 68.868 -0.343 0.000 0.931 3 T HN 0.045 nan 8.240 nan 0.000 0.541 4 K N 4.433 124.599 120.400 -0.389 0.000 2.234 4 K HA 0.239 4.532 4.320 -0.045 0.000 0.277 4 K C -1.192 175.223 176.600 -0.308 0.000 1.038 4 K CA -0.454 55.666 56.287 -0.279 0.000 0.888 4 K CB 0.475 32.912 32.500 -0.105 0.000 1.091 4 K HN 0.689 nan 8.250 nan 0.000 0.467 5 Y N 1.970 122.324 120.300 0.090 0.000 2.310 5 Y HA 0.226 4.749 4.550 -0.046 0.000 0.326 5 Y C 0.871 176.851 175.900 0.133 0.000 1.151 5 Y CA -0.652 57.512 58.100 0.106 0.000 1.195 5 Y CB 0.632 39.251 38.460 0.265 0.000 1.210 5 Y HN 0.480 nan 8.280 nan 0.000 0.483 6 N N 2.105 120.964 118.700 0.264 0.000 2.454 6 N HA -0.030 4.683 4.740 -0.045 0.000 0.254 6 N C 1.081 176.734 175.510 0.239 0.000 1.228 6 N CA -0.072 53.098 53.050 0.199 0.000 0.900 6 N CB 0.758 39.329 38.487 0.141 0.000 1.089 6 N HN 0.691 nan 8.380 nan 0.000 0.449 7 K N 1.824 122.300 120.400 0.127 0.000 2.097 7 K HA -0.090 4.203 4.320 -0.045 0.000 0.205 7 K C 0.939 177.478 176.600 -0.101 0.000 1.050 7 K CA 1.172 57.463 56.287 0.006 0.000 0.938 7 K CB 0.190 32.689 32.500 -0.002 0.000 0.718 7 K HN 0.504 nan 8.250 nan 0.000 0.442 8 E N -0.264 119.935 120.200 -0.001 0.000 2.106 8 E HA -0.182 4.140 4.350 -0.045 0.000 0.192 8 E C 1.788 178.418 176.600 0.050 0.000 0.984 8 E CA 1.029 57.421 56.400 -0.013 0.000 0.806 8 E CB -0.170 29.550 29.700 0.034 0.000 0.750 8 E HN 0.347 nan 8.360 nan 0.000 0.458 9 F N 1.706 121.650 119.950 -0.011 0.000 2.102 9 F HA -0.176 4.325 4.527 -0.044 0.000 0.298 9 F C 1.924 177.745 175.800 0.035 0.000 1.105 9 F CA 1.293 59.304 58.000 0.018 0.000 1.239 9 F CB -0.219 38.797 39.000 0.028 0.000 0.991 9 F HN -0.117 nan 8.300 nan 0.000 0.474 10 L N -0.371 120.779 121.223 -0.121 0.000 2.083 10 L HA -0.219 4.094 4.340 -0.045 0.000 0.209 10 L C 2.430 179.132 176.870 -0.280 0.000 1.083 10 L CA 0.442 55.140 54.840 -0.236 0.000 0.752 10 L CB -0.792 41.278 42.059 0.019 0.000 0.899 10 L HN 0.247 nan 8.230 nan 0.000 0.433 11 L N -0.861 120.132 121.223 -0.384 0.000 2.017 11 L HA -0.259 4.054 4.340 -0.045 0.000 0.208 11 L C 2.439 179.272 176.870 -0.061 0.000 1.073 11 L CA 1.892 56.552 54.840 -0.300 0.000 0.745 11 L CB -1.145 40.721 42.059 -0.322 0.000 0.894 11 L HN 0.233 nan 8.230 nan 0.000 0.432 12 Y N -0.853 119.346 120.300 -0.168 0.000 2.200 12 Y HA -0.253 4.271 4.550 -0.044 0.000 0.290 12 Y C 2.437 178.283 175.900 -0.091 0.000 1.137 12 Y CA 1.503 59.541 58.100 -0.104 0.000 1.163 12 Y CB -0.086 38.338 38.460 -0.060 0.000 0.988 12 Y HN 0.160 nan 8.280 nan 0.000 0.518 13 L N 0.772 121.960 121.223 -0.059 0.000 2.093 13 L HA -0.025 4.288 4.340 -0.045 0.000 0.208 13 L C 2.447 179.310 176.870 -0.012 0.000 1.085 13 L CA 1.980 56.762 54.840 -0.096 0.000 0.755 13 L CB -1.396 40.421 42.059 -0.404 0.000 0.904 13 L HN 0.287 nan 8.230 nan 0.000 0.435 14 A N -0.470 122.352 122.820 0.003 0.000 1.908 14 A HA -0.121 4.172 4.320 -0.045 0.000 0.218 14 A C 2.350 179.961 177.584 0.045 0.000 1.181 14 A CA 1.700 53.825 52.037 0.147 0.000 0.627 14 A CB -1.573 17.632 19.000 0.342 0.000 0.818 14 A HN 0.521 nan 8.150 nan 0.000 0.445 15 G N -1.636 106.960 108.800 -0.341 0.000 2.421 15 G HA2 -0.218 3.715 3.960 -0.045 0.000 0.216 15 G HA3 -0.218 3.715 3.960 -0.045 0.000 0.216 15 G C 1.492 176.164 174.900 -0.380 0.000 1.171 15 G CA 1.087 45.668 45.100 -0.865 0.000 0.775 15 G HN 0.467 nan 8.290 nan 0.000 0.543 16 F N 0.775 120.457 119.950 -0.446 0.000 2.186 16 F HA -0.042 4.458 4.527 -0.045 0.000 0.299 16 F C 2.748 178.438 175.800 -0.185 0.000 1.090 16 F CA 1.026 58.822 58.000 -0.340 0.000 1.307 16 F CB 0.056 38.919 39.000 -0.228 0.000 1.019 16 F HN 0.001 nan 8.300 nan 0.000 0.489 17 V N 0.062 120.075 119.914 0.165 0.000 2.295 17 V HA -0.308 3.785 4.120 -0.045 0.000 0.246 17 V C 2.011 178.139 176.094 0.055 0.000 1.049 17 V CA 2.176 64.596 62.300 0.199 0.000 1.024 17 V CB -0.648 31.394 31.823 0.364 0.000 0.648 17 V HN 0.240 nan 8.190 nan 0.000 0.447 18 D N 0.422 120.860 120.400 0.064 0.000 2.158 18 D HA -0.143 4.470 4.640 -0.045 0.000 0.197 18 D C 2.050 178.267 176.300 -0.137 0.000 0.995 18 D CA 1.719 55.772 54.000 0.089 0.000 0.846 18 D CB -0.437 40.556 40.800 0.322 0.000 0.941 18 D HN 0.498 nan 8.370 nan 0.000 0.456 19 G N -0.113 108.384 108.800 -0.505 0.000 2.499 19 G HA2 -0.142 3.791 3.960 -0.045 0.000 0.213 19 G HA3 -0.142 3.791 3.960 -0.045 0.000 0.213 19 G C 1.052 175.621 174.900 -0.552 0.000 1.230 19 G CA 0.465 45.030 45.100 -0.892 0.000 0.813 19 G HN 0.088 nan 8.290 nan 0.000 0.542 20 D N -0.034 120.060 120.400 -0.510 0.000 2.469 20 D HA 0.252 4.865 4.640 -0.045 0.000 0.215 20 D C 1.112 177.329 176.300 -0.138 0.000 1.154 20 D CA 0.015 53.808 54.000 -0.346 0.000 0.832 20 D CB 0.850 41.381 40.800 -0.447 0.000 1.008 20 D HN 0.273 nan 8.370 nan 0.000 0.506 21 G N -0.512 108.248 108.800 -0.067 0.000 2.531 21 G HA2 0.564 4.497 3.960 -0.045 0.000 0.313 21 G HA3 0.564 4.497 3.960 -0.045 0.000 0.313 21 G C -0.413 174.487 174.900 -0.000 0.000 1.238 21 G CA -0.258 44.836 45.100 -0.009 0.000 0.994 21 G HN -0.010 nan 8.290 nan 0.000 0.493 22 S N -0.961 114.750 115.700 0.018 0.000 2.546 22 S HA 0.471 4.914 4.470 -0.045 0.000 0.272 22 S C -0.855 173.877 174.600 0.221 0.000 1.140 22 S CA -0.372 57.890 58.200 0.104 0.000 0.920 22 S CB 1.485 64.736 63.200 0.085 0.000 1.083 22 S HN 0.487 nan 8.310 nan 0.000 0.476 23 I N 3.544 124.254 120.570 0.233 0.000 2.382 23 I HA 0.495 4.638 4.170 -0.045 0.000 0.285 23 I C -0.974 175.258 176.117 0.192 0.000 1.007 23 I CA -0.358 61.100 61.300 0.264 0.000 1.142 23 I CB 0.913 39.062 38.000 0.248 0.000 1.289 23 I HN 0.433 nan 8.210 nan 0.000 0.453 24 I N 5.181 125.871 120.570 0.201 0.000 2.569 24 I HA 0.699 4.842 4.170 -0.045 0.000 0.296 24 I C -0.204 176.000 176.117 0.145 0.000 1.028 24 I CA -0.618 60.785 61.300 0.172 0.000 1.082 24 I CB 2.281 40.421 38.000 0.234 0.000 1.264 24 I HN 0.591 nan 8.210 nan 0.000 0.429 25 A N 5.899 128.790 122.820 0.118 0.000 2.359 25 A HA 0.767 5.060 4.320 -0.045 0.000 0.303 25 A C -0.997 176.639 177.584 0.086 0.000 1.066 25 A CA -0.488 51.611 52.037 0.102 0.000 0.730 25 A CB 1.317 20.376 19.000 0.098 0.000 1.211 25 A HN 0.726 nan 8.150 nan 0.000 0.439 26 Q N 0.976 120.827 119.800 0.086 0.000 2.413 26 Q HA 0.645 4.958 4.340 -0.045 0.000 0.276 26 Q C -1.344 174.702 176.000 0.077 0.000 1.099 26 Q CA -0.646 55.204 55.803 0.079 0.000 0.814 26 Q CB 2.854 31.649 28.738 0.094 0.000 1.379 26 Q HN 0.706 nan 8.270 nan 0.000 0.436 27 I N 1.801 122.416 120.570 0.074 0.000 2.405 27 I HA 0.260 4.403 4.170 -0.045 0.000 0.280 27 I C -0.750 175.466 176.117 0.165 0.000 1.027 27 I CA -0.365 60.997 61.300 0.104 0.000 1.161 27 I CB 0.930 38.943 38.000 0.023 0.000 1.300 27 I HN 0.443 nan 8.210 nan 0.000 0.463 28 N N 7.973 126.785 118.700 0.188 0.000 2.430 28 N HA 0.248 4.961 4.740 -0.045 0.000 0.265 28 N C -2.545 173.094 175.510 0.215 0.000 1.100 28 N CA -1.514 51.638 53.050 0.170 0.000 0.961 28 N CB 0.634 39.195 38.487 0.124 0.000 1.075 28 N HN 0.228 nan 8.380 nan 0.000 0.478 29 P HA -0.003 nan 4.420 nan 0.000 0.264 29 P C -1.061 176.235 177.300 -0.007 0.000 1.193 29 P CA 0.353 63.493 63.100 0.068 0.000 0.763 29 P CB 0.357 32.091 31.700 0.057 0.000 0.810 30 N N 1.646 120.289 118.700 -0.094 0.000 2.655 30 N HA 0.041 4.754 4.740 -0.045 0.000 0.277 30 N C 0.725 176.176 175.510 -0.097 0.000 1.177 30 N CA -0.376 52.640 53.050 -0.057 0.000 0.882 30 N CB 0.710 39.194 38.487 -0.005 0.000 1.481 30 N HN 0.072 nan 8.380 nan 0.000 0.547 31 Q N 0.524 120.276 119.800 -0.080 0.000 2.084 31 Q HA -0.114 4.199 4.340 -0.045 0.000 0.202 31 Q C 1.658 177.611 176.000 -0.078 0.000 0.978 31 Q CA 1.901 57.655 55.803 -0.082 0.000 0.844 31 Q CB -0.270 28.434 28.738 -0.058 0.000 0.898 31 Q HN 0.781 nan 8.270 nan 0.000 0.426 32 S N -0.666 114.996 115.700 -0.063 0.000 2.555 32 S HA 0.049 4.492 4.470 -0.045 0.000 0.230 32 S C 1.022 175.572 174.600 -0.084 0.000 0.978 32 S CA -0.159 58.002 58.200 -0.064 0.000 0.934 32 S CB 0.107 63.280 63.200 -0.045 0.000 0.766 32 S HN 0.001 nan 8.310 nan 0.000 0.533 33 S N 1.443 117.087 115.700 -0.094 0.000 2.603 33 S HA 0.296 4.739 4.470 -0.045 0.000 0.268 33 S C 1.032 175.504 174.600 -0.213 0.000 1.317 33 S CA -0.669 57.456 58.200 -0.126 0.000 1.012 33 S CB 1.332 64.484 63.200 -0.081 0.000 0.926 33 S HN 0.516 nan 8.310 nan 0.000 0.539 34 K N 0.905 121.099 120.400 -0.343 0.000 2.009 34 K HA -0.058 4.235 4.320 -0.045 0.000 0.210 34 K C 0.332 176.540 176.600 -0.653 0.000 1.049 34 K CA 1.705 57.640 56.287 -0.587 0.000 0.929 34 K CB -0.153 31.811 32.500 -0.894 0.000 0.714 34 K HN 0.664 nan 8.250 nan 0.000 0.440 35 F N 0.887 120.659 119.950 -0.296 0.000 2.750 35 F HA 0.257 4.757 4.527 -0.045 0.000 0.297 35 F C 0.037 175.736 175.800 -0.167 0.000 1.138 35 F CA -0.686 57.137 58.000 -0.295 0.000 1.346 35 F CB 0.907 39.543 39.000 -0.606 0.000 0.965 35 F HN -0.078 nan 8.300 nan 0.000 0.514 36 K N -0.174 120.168 120.400 -0.097 0.000 3.407 36 K HA -0.219 4.073 4.320 -0.045 0.000 0.312 36 K C -0.750 175.582 176.600 -0.447 0.000 1.302 36 K CA 0.823 56.978 56.287 -0.221 0.000 0.931 36 K CB -2.454 29.913 32.500 -0.222 0.000 1.257 36 K HN 0.483 nan 8.250 nan 0.000 0.454 37 H N -0.714 118.389 119.070 0.055 0.000 2.996 37 H HA 0.461 4.990 4.556 -0.045 0.000 0.368 37 H C -0.401 175.046 175.328 0.199 0.000 1.185 37 H CA -0.835 55.311 56.048 0.164 0.000 1.160 37 H CB 2.232 32.184 29.762 0.317 0.000 1.820 37 H HN -0.083 nan 8.280 nan 0.000 0.547 38 R N 2.496 123.188 120.500 0.319 0.000 2.534 38 R HA 0.355 4.668 4.340 -0.045 0.000 0.301 38 R C -1.162 175.294 176.300 0.260 0.000 0.961 38 R CA -0.725 55.532 56.100 0.261 0.000 0.871 38 R CB 1.181 31.569 30.300 0.146 0.000 1.170 38 R HN 0.583 nan 8.270 nan 0.000 0.446 39 L N 4.021 125.398 121.223 0.256 0.000 2.331 39 L HA 0.409 4.722 4.340 -0.045 0.000 0.278 39 L C 0.332 177.280 176.870 0.130 0.000 1.106 39 L CA -0.455 54.482 54.840 0.161 0.000 0.824 39 L CB 0.795 42.925 42.059 0.118 0.000 1.142 39 L HN 0.356 nan 8.230 nan 0.000 0.443 40 R N 3.507 124.074 120.500 0.111 0.000 2.439 40 R HA 0.612 4.925 4.340 -0.045 0.000 0.310 40 R C -1.471 174.888 176.300 0.099 0.000 0.955 40 R CA -0.311 55.850 56.100 0.101 0.000 0.853 40 R CB 1.090 31.450 30.300 0.100 0.000 1.171 40 R HN 0.507 nan 8.270 nan 0.000 0.449 41 L N 3.784 125.064 121.223 0.095 0.000 2.305 41 L HA 0.611 4.924 4.340 -0.045 0.000 0.284 41 L C -0.597 176.318 176.870 0.075 0.000 1.013 41 L CA -0.600 54.300 54.840 0.101 0.000 0.819 41 L CB 2.207 44.336 42.059 0.116 0.000 1.227 41 L HN 0.641 nan 8.230 nan 0.000 0.417 42 T N 1.995 116.589 114.554 0.067 0.000 2.921 42 T HA 0.432 4.755 4.350 -0.045 0.000 0.297 42 T C -0.988 173.718 174.700 0.010 0.000 1.013 42 T CA -0.459 61.606 62.100 -0.058 0.000 0.990 42 T CB 1.840 70.569 68.868 -0.232 0.000 1.023 42 T HN 0.248 nan 8.240 nan 0.000 0.447 43 F N 3.547 123.386 119.950 -0.185 0.000 2.420 43 F HA 0.716 5.216 4.527 -0.046 0.000 0.342 43 F C -1.616 174.060 175.800 -0.207 0.000 1.113 43 F CA -1.116 56.855 58.000 -0.047 0.000 1.059 43 F CB 0.657 39.716 39.000 0.099 0.000 1.128 43 F HN 0.523 nan 8.300 nan 0.000 0.475 44 Y N 3.927 123.829 120.300 -0.663 0.000 2.499 44 Y HA 0.683 5.206 4.550 -0.046 0.000 0.347 44 Y C -0.973 174.527 175.900 -0.668 0.000 0.987 44 Y CA -1.139 56.632 58.100 -0.548 0.000 1.044 44 Y CB 2.276 40.573 38.460 -0.272 0.000 1.245 44 Y HN 0.355 nan 8.280 nan 0.000 0.461 45 V N 2.328 122.147 119.914 -0.157 0.000 2.483 45 V HA 0.432 4.525 4.120 -0.045 0.000 0.297 45 V C -0.519 175.615 176.094 0.068 0.000 1.027 45 V CA -0.788 61.504 62.300 -0.014 0.000 0.855 45 V CB 1.810 33.689 31.823 0.094 0.000 0.995 45 V HN 0.838 nan 8.190 nan 0.000 0.424 46 T N 4.574 119.149 114.554 0.035 0.000 2.867 46 T HA 0.717 5.040 4.350 -0.045 0.000 0.282 46 T C -0.591 174.118 174.700 0.014 0.000 1.000 46 T CA -0.440 61.659 62.100 -0.002 0.000 1.042 46 T CB 1.560 70.383 68.868 -0.075 0.000 0.973 46 T HN 0.663 nan 8.240 nan 0.000 0.465 47 Q N 1.391 121.188 119.800 -0.006 0.000 2.438 47 Q HA 0.302 4.615 4.340 -0.045 0.000 0.272 47 Q C -1.084 174.888 176.000 -0.047 0.000 0.994 47 Q CA -0.703 55.077 55.803 -0.038 0.000 0.887 47 Q CB 1.491 30.197 28.738 -0.053 0.000 1.432 47 Q HN 0.579 nan 8.270 nan 0.000 0.392 48 K N 0.883 121.248 120.400 -0.059 0.000 2.586 48 K HA -0.040 4.253 4.320 -0.045 0.000 0.280 48 K C 0.117 176.700 176.600 -0.029 0.000 0.972 48 K CA 1.119 57.382 56.287 -0.040 0.000 1.040 48 K CB 0.465 32.942 32.500 -0.038 0.000 0.870 48 K HN 0.779 nan 8.250 nan 0.000 0.497 49 T N 3.064 117.615 114.554 -0.005 0.000 2.881 49 T HA -0.190 4.132 4.350 -0.045 0.000 0.270 49 T C 1.576 176.298 174.700 0.036 0.000 1.068 49 T CA 1.654 63.762 62.100 0.014 0.000 1.131 49 T CB -0.091 68.792 68.868 0.024 0.000 0.871 49 T HN 0.756 nan 8.240 nan 0.000 0.479 50 Q N 0.983 120.808 119.800 0.041 0.000 2.437 50 Q HA -0.013 4.300 4.340 -0.045 0.000 0.210 50 Q C 1.609 177.686 176.000 0.129 0.000 0.972 50 Q CA 1.088 56.944 55.803 0.087 0.000 0.903 50 Q CB -0.122 28.662 28.738 0.078 0.000 0.967 50 Q HN 0.331 nan 8.270 nan 0.000 0.486 51 R N 0.658 121.162 120.500 0.006 0.000 2.586 51 R HA 0.180 4.493 4.340 -0.045 0.000 0.336 51 R C 1.284 177.344 176.300 -0.399 0.000 1.060 51 R CA 0.031 56.005 56.100 -0.209 0.000 1.079 51 R CB 0.353 30.502 30.300 -0.252 0.000 1.317 51 R HN 0.356 nan 8.270 nan 0.000 0.568 52 R N 1.000 121.427 120.500 -0.122 0.000 2.237 52 R HA -0.096 4.217 4.340 -0.045 0.000 0.219 52 R C 1.621 177.903 176.300 -0.030 0.000 1.080 52 R CA 0.976 57.039 56.100 -0.061 0.000 0.995 52 R CB -0.405 29.915 30.300 0.033 0.000 0.875 52 R HN 0.421 nan 8.270 nan 0.000 0.462 53 W N 0.159 121.516 121.300 0.095 0.000 2.342 53 W HA -0.222 4.411 4.660 -0.045 0.000 0.297 53 W C 1.315 177.882 176.519 0.080 0.000 1.213 53 W CA 0.348 57.736 57.345 0.072 0.000 1.251 53 W CB -1.118 28.377 29.460 0.058 0.000 1.136 53 W HN 0.050 nan 8.180 nan 0.000 0.526 54 F N 2.182 121.546 119.950 -0.977 0.000 2.134 54 F HA -0.150 4.349 4.527 -0.046 0.000 0.299 54 F C 2.375 177.938 175.800 -0.394 0.000 1.097 54 F CA 2.265 59.734 58.000 -0.886 0.000 1.264 54 F CB -0.460 37.798 39.000 -1.238 0.000 1.001 54 F HN -0.257 nan 8.300 nan 0.000 0.479 55 L N -0.454 120.711 121.223 -0.096 0.000 2.179 55 L HA -0.134 4.179 4.340 -0.045 0.000 0.208 55 L C 1.979 178.817 176.870 -0.054 0.000 1.096 55 L CA 0.820 55.625 54.840 -0.058 0.000 0.779 55 L CB -0.800 41.296 42.059 0.061 0.000 0.922 55 L HN 0.034 nan 8.230 nan 0.000 0.443 56 D N 0.583 120.984 120.400 0.001 0.000 2.144 56 D HA -0.195 4.418 4.640 -0.045 0.000 0.199 56 D C 2.093 178.388 176.300 -0.009 0.000 0.984 56 D CA 1.151 55.177 54.000 0.044 0.000 0.834 56 D CB 0.071 40.929 40.800 0.097 0.000 0.955 56 D HN 0.195 nan 8.370 nan 0.000 0.465 57 K N 0.313 120.681 120.400 -0.054 0.000 2.097 57 K HA -0.123 4.170 4.320 -0.045 0.000 0.206 57 K C 1.980 178.463 176.600 -0.196 0.000 1.049 57 K CA 0.487 56.714 56.287 -0.101 0.000 0.933 57 K CB -0.178 32.259 32.500 -0.106 0.000 0.717 57 K HN -0.068 nan 8.250 nan 0.000 0.442 58 L N 0.351 121.381 121.223 -0.321 0.000 2.046 58 L HA -0.142 4.171 4.340 -0.045 0.000 0.208 58 L C 2.063 178.697 176.870 -0.393 0.000 1.077 58 L CA 1.367 55.942 54.840 -0.442 0.000 0.747 58 L CB -0.551 41.086 42.059 -0.705 0.000 0.896 58 L HN 0.039 nan 8.230 nan 0.000 0.432 59 V N -0.455 119.342 119.914 -0.195 0.000 2.332 59 V HA -0.335 3.758 4.120 -0.045 0.000 0.248 59 V C 2.278 178.376 176.094 0.006 0.000 1.055 59 V CA 2.053 64.384 62.300 0.052 0.000 1.038 59 V CB -0.677 31.247 31.823 0.168 0.000 0.651 59 V HN 0.517 nan 8.190 nan 0.000 0.450 60 D N -0.354 120.027 120.400 -0.031 0.000 2.117 60 D HA -0.169 4.444 4.640 -0.045 0.000 0.198 60 D C 2.157 178.415 176.300 -0.070 0.000 0.982 60 D CA 1.396 55.377 54.000 -0.031 0.000 0.828 60 D CB 0.005 40.786 40.800 -0.032 0.000 0.967 60 D HN 0.556 nan 8.370 nan 0.000 0.464 61 E N -0.449 119.670 120.200 -0.136 0.000 2.072 61 E HA -0.047 4.276 4.350 -0.045 0.000 0.190 61 E C 2.219 178.691 176.600 -0.213 0.000 0.982 61 E CA 0.600 56.847 56.400 -0.255 0.000 0.803 61 E CB 0.118 29.615 29.700 -0.338 0.000 0.755 61 E HN 0.428 nan 8.360 nan 0.000 0.453 62 I N -0.404 120.082 120.570 -0.141 0.000 2.406 62 I HA -0.016 4.127 4.170 -0.045 0.000 0.249 62 I C 1.606 177.819 176.117 0.159 0.000 1.122 62 I CA 0.819 62.088 61.300 -0.052 0.000 1.431 62 I CB -0.009 37.835 38.000 -0.260 0.000 1.087 62 I HN 0.290 nan 8.210 nan 0.000 0.424 63 G N 1.336 110.185 108.800 0.081 0.000 2.141 63 G HA2 -0.192 3.741 3.960 -0.045 0.000 0.231 63 G HA3 -0.192 3.741 3.960 -0.045 0.000 0.231 63 G C -0.019 174.945 174.900 0.107 0.000 0.984 63 G CA 0.170 45.324 45.100 0.091 0.000 0.660 63 G HN 0.352 nan 8.290 nan 0.000 0.525 64 V N -1.586 118.409 119.914 0.135 0.000 3.278 64 V HA 0.861 4.954 4.120 -0.045 0.000 0.288 64 V C 0.528 176.736 176.094 0.189 0.000 1.514 64 V CA 1.331 63.715 62.300 0.140 0.000 1.051 64 V CB 1.636 33.533 31.823 0.124 0.000 1.163 64 V HN 2.451 nan 8.190 nan 0.000 0.458 65 G N 2.164 111.042 108.800 0.129 0.000 2.660 65 G HA2 0.227 4.160 3.960 -0.045 0.000 0.247 65 G HA3 0.227 4.160 3.960 -0.045 0.000 0.247 65 G C -1.265 173.699 174.900 0.106 0.000 1.328 65 G CA 0.580 45.660 45.100 -0.033 0.000 0.884 65 G HN 2.490 nan 8.290 nan 0.000 0.531 66 Y N -4.126 116.039 120.300 -0.225 0.000 2.689 66 Y HA 0.722 5.246 4.550 -0.044 0.000 0.333 66 Y C -0.480 175.385 175.900 -0.059 0.000 1.208 66 Y CA -1.378 56.684 58.100 -0.063 0.000 1.055 66 Y CB 0.894 39.321 38.460 -0.055 0.000 1.304 66 Y HN 0.909 nan 8.280 nan 0.000 0.455 67 V N 2.577 122.594 119.914 0.171 0.000 2.459 67 V HA 0.694 4.787 4.120 -0.045 0.000 0.295 67 V C -0.386 175.817 176.094 0.183 0.000 1.029 67 V CA -0.760 61.605 62.300 0.109 0.000 0.874 67 V CB 1.345 33.246 31.823 0.130 0.000 0.985 67 V HN 0.876 nan 8.190 nan 0.000 0.438 68 R N 1.880 122.456 120.500 0.126 0.000 2.873 68 R HA 0.775 5.088 4.340 -0.045 0.000 0.264 68 R C -1.150 175.202 176.300 0.087 0.000 1.026 68 R CA -0.810 55.377 56.100 0.145 0.000 1.002 68 R CB 1.569 31.979 30.300 0.184 0.000 1.174 68 R HN 0.502 nan 8.270 nan 0.000 0.488 69 D N 0.409 120.854 120.400 0.074 0.000 2.481 69 D HA 0.238 4.851 4.640 -0.045 0.000 0.246 69 D C -0.970 175.354 176.300 0.040 0.000 1.109 69 D CA -0.348 53.682 54.000 0.051 0.000 0.845 69 D CB 1.879 42.708 40.800 0.049 0.000 1.160 69 D HN 0.559 nan 8.370 nan 0.000 0.534 70 S N 2.119 117.834 115.700 0.026 0.000 2.497 70 S HA 0.526 4.969 4.470 -0.045 0.000 0.193 70 S C 0.832 175.437 174.600 0.008 0.000 1.360 70 S CA 0.062 58.271 58.200 0.016 0.000 1.204 70 S CB 0.414 63.617 63.200 0.005 0.000 1.171 70 S HN 0.822 nan 8.310 nan 0.000 0.502 71 G N 2.731 111.539 108.800 0.013 0.000 2.609 71 G HA2 -0.370 3.563 3.960 -0.045 0.000 0.288 71 G HA3 -0.370 3.563 3.960 -0.045 0.000 0.288 71 G C 1.251 176.156 174.900 0.009 0.000 1.211 71 G CA 0.505 45.611 45.100 0.010 0.000 0.963 71 G HN 1.049 nan 8.290 nan 0.000 0.541 72 S N -0.289 115.412 115.700 0.003 0.000 2.489 72 S HA 0.463 4.906 4.470 -0.045 0.000 0.228 72 S C 0.858 175.456 174.600 -0.003 0.000 0.995 72 S CA 1.408 59.608 58.200 0.001 0.000 0.934 72 S CB 0.245 63.443 63.200 -0.004 0.000 0.771 72 S HN 1.371 nan 8.310 nan 0.000 0.522 73 V N 1.138 121.047 119.914 -0.007 0.000 2.769 73 V HA 0.652 4.745 4.120 -0.045 0.000 0.312 73 V C -0.208 175.884 176.094 -0.004 0.000 1.061 73 V CA -0.672 61.619 62.300 -0.015 0.000 0.931 73 V CB 2.012 33.817 31.823 -0.031 0.000 1.010 73 V HN 0.313 nan 8.190 nan 0.000 0.433 74 S N 2.063 117.762 115.700 -0.001 0.000 2.677 74 S HA 0.727 5.170 4.470 -0.045 0.000 0.304 74 S C -1.126 173.486 174.600 0.019 0.000 1.108 74 S CA -0.785 57.425 58.200 0.017 0.000 0.944 74 S CB 2.007 65.223 63.200 0.028 0.000 1.127 74 S HN 0.738 nan 8.310 nan 0.000 0.511 75 Q N 0.695 120.518 119.800 0.038 0.000 2.289 75 Q HA 0.309 4.622 4.340 -0.045 0.000 0.270 75 Q C -1.931 174.091 176.000 0.037 0.000 1.038 75 Q CA -0.604 55.230 55.803 0.053 0.000 0.812 75 Q CB 2.475 31.262 28.738 0.080 0.000 1.300 75 Q HN 0.725 nan 8.270 nan 0.000 0.427 76 Y N 2.406 122.661 120.300 -0.075 0.000 2.335 76 Y HA 0.447 4.970 4.550 -0.046 0.000 0.331 76 Y C -1.064 174.674 175.900 -0.269 0.000 1.094 76 Y CA -0.089 57.914 58.100 -0.161 0.000 1.253 76 Y CB 0.747 39.131 38.460 -0.127 0.000 1.203 76 Y HN 0.343 nan 8.280 nan 0.000 0.508 77 V N 7.864 127.045 119.914 -1.222 0.000 2.638 77 V HA 0.425 4.518 4.120 -0.045 0.000 0.306 77 V C -1.339 173.992 176.094 -1.272 0.000 1.052 77 V CA -0.908 60.673 62.300 -1.199 0.000 0.885 77 V CB 1.556 32.697 31.823 -1.137 0.000 0.999 77 V HN 0.664 nan 8.190 nan 0.000 0.424 78 L N 3.591 124.368 121.223 -0.743 0.000 2.406 78 L HA 0.660 4.973 4.340 -0.045 0.000 0.270 78 L C 0.305 177.081 176.870 -0.157 0.000 0.982 78 L CA 0.874 55.504 54.840 -0.349 0.000 0.843 78 L CB 2.162 44.173 42.059 -0.080 0.000 1.225 78 L HN 0.585 nan 8.230 nan 0.000 0.412 79 S N 1.833 117.485 115.700 -0.080 0.000 2.575 79 S HA 0.210 4.653 4.470 -0.045 0.000 0.230 79 S C 0.325 174.954 174.600 0.049 0.000 1.062 79 S CA -0.162 58.032 58.200 -0.010 0.000 0.913 79 S CB 0.211 63.416 63.200 0.010 0.000 0.837 79 S HN 0.709 nan 8.310 nan 0.000 0.487 80 E N 2.287 122.523 120.200 0.060 0.000 2.493 80 E HA 0.005 4.328 4.350 -0.045 0.000 0.255 80 E C 0.761 177.417 176.600 0.092 0.000 0.999 80 E CA -0.189 56.256 56.400 0.075 0.000 0.934 80 E CB 0.269 30.014 29.700 0.076 0.000 0.940 80 E HN 0.118 nan 8.360 nan 0.000 0.473 81 I N 4.559 125.184 120.570 0.092 0.000 2.163 81 I HA -0.260 3.883 4.170 -0.045 0.000 0.243 81 I C 2.182 178.380 176.117 0.135 0.000 1.085 81 I CA 1.437 62.803 61.300 0.111 0.000 1.347 81 I CB -0.882 37.175 38.000 0.094 0.000 1.044 81 I HN 0.520 nan 8.210 nan 0.000 0.408 82 K N 1.545 122.011 120.400 0.110 0.000 2.001 82 K HA -0.087 4.206 4.320 -0.045 0.000 0.208 82 K C -0.648 176.051 176.600 0.164 0.000 1.048 82 K CA 1.442 57.798 56.287 0.115 0.000 0.932 82 K CB -1.499 31.045 32.500 0.074 0.000 0.715 82 K HN 0.102 nan 8.250 nan 0.000 0.437 83 P HA -0.117 nan 4.420 nan 0.000 0.218 83 P C 1.202 178.642 177.300 0.234 0.000 1.149 83 P CA 0.800 64.011 63.100 0.186 0.000 0.817 83 P CB 0.011 31.801 31.700 0.150 0.000 0.785 84 L N -0.960 120.384 121.223 0.201 0.000 2.046 84 L HA -0.192 4.121 4.340 -0.045 0.000 0.208 84 L C 2.423 179.433 176.870 0.233 0.000 1.077 84 L CA 1.959 56.929 54.840 0.216 0.000 0.747 84 L CB -1.405 40.757 42.059 0.171 0.000 0.896 84 L HN 0.084 nan 8.230 nan 0.000 0.432 85 H N -0.860 118.292 119.070 0.136 0.000 2.357 85 H HA -0.160 4.369 4.556 -0.044 0.000 0.301 85 H C 2.044 177.439 175.328 0.113 0.000 1.082 85 H CA 1.777 57.888 56.048 0.105 0.000 1.342 85 H CB 0.082 29.894 29.762 0.083 0.000 1.389 85 H HN 0.464 nan 8.280 nan 0.000 0.511 86 N N 0.245 119.116 118.700 0.285 0.000 2.084 86 N HA -0.190 4.523 4.740 -0.045 0.000 0.190 86 N C 1.990 177.651 175.510 0.253 0.000 1.030 86 N CA 1.528 54.725 53.050 0.245 0.000 0.849 86 N CB -0.687 37.945 38.487 0.241 0.000 1.012 86 N HN 0.264 nan 8.380 nan 0.000 0.423 87 F N 0.883 120.930 119.950 0.161 0.000 2.075 87 F HA 0.001 4.503 4.527 -0.042 0.000 0.297 87 F C 1.919 177.700 175.800 -0.033 0.000 1.113 87 F CA 1.332 59.401 58.000 0.116 0.000 1.218 87 F CB -0.503 38.490 39.000 -0.012 0.000 0.984 87 F HN 0.064 nan 8.300 nan 0.000 0.472 88 L N -0.395 120.685 121.223 -0.239 0.000 2.093 88 L HA -0.209 4.104 4.340 -0.045 0.000 0.208 88 L C 2.324 179.006 176.870 -0.312 0.000 1.085 88 L CA 1.635 56.246 54.840 -0.380 0.000 0.755 88 L CB -1.202 40.752 42.059 -0.176 0.000 0.904 88 L HN 0.185 nan 8.230 nan 0.000 0.435 89 T N -0.640 113.755 114.554 -0.265 0.000 2.737 89 T HA -0.268 4.055 4.350 -0.045 0.000 0.269 89 T C 1.874 176.480 174.700 -0.156 0.000 1.040 89 T CA 1.520 63.489 62.100 -0.220 0.000 1.142 89 T CB -0.149 68.609 68.868 -0.184 0.000 0.861 89 T HN 0.446 nan 8.240 nan 0.000 0.456 90 Q N -0.349 119.381 119.800 -0.117 0.000 2.212 90 Q HA 0.166 4.479 4.340 -0.045 0.000 0.199 90 Q C 2.229 178.187 176.000 -0.071 0.000 0.950 90 Q CA 0.484 56.272 55.803 -0.026 0.000 0.863 90 Q CB -0.152 28.683 28.738 0.162 0.000 0.944 90 Q HN 0.301 nan 8.270 nan 0.000 0.465 91 L N 1.396 122.444 121.223 -0.293 0.000 2.109 91 L HA -0.191 4.122 4.340 -0.045 0.000 0.207 91 L C 2.284 179.072 176.870 -0.137 0.000 1.086 91 L CA 1.835 56.522 54.840 -0.255 0.000 0.760 91 L CB -0.321 41.339 42.059 -0.665 0.000 0.910 91 L HN 0.191 nan 8.230 nan 0.000 0.437 92 Q N -0.372 119.298 119.800 -0.216 0.000 2.226 92 Q HA -0.085 4.228 4.340 -0.045 0.000 0.204 92 Q C -0.838 175.026 176.000 -0.227 0.000 0.975 92 Q CA 1.515 57.214 55.803 -0.173 0.000 0.866 92 Q CB -2.238 26.403 28.738 -0.162 0.000 0.915 92 Q HN 0.308 nan 8.270 nan 0.000 0.440 93 P HA -0.052 nan 4.420 nan 0.000 0.226 93 P C -0.006 176.962 177.300 -0.553 0.000 1.153 93 P CA 0.928 63.682 63.100 -0.577 0.000 0.777 93 P CB -0.052 31.120 31.700 -0.879 0.000 0.794 94 F N -2.029 117.913 119.950 -0.013 0.000 2.731 94 F HA 0.205 4.705 4.527 -0.045 0.000 0.298 94 F C 1.185 177.030 175.800 0.075 0.000 1.106 94 F CA -0.464 57.547 58.000 0.020 0.000 1.329 94 F CB -0.732 38.298 39.000 0.051 0.000 1.100 94 F HN -0.250 nan 8.300 nan 0.000 0.592 95 L N 1.096 122.430 121.223 0.185 0.000 2.426 95 L HA 0.122 4.435 4.340 -0.045 0.000 0.271 95 L C 1.202 178.172 176.870 0.167 0.000 1.169 95 L CA 0.259 55.229 54.840 0.218 0.000 0.836 95 L CB 0.931 43.072 42.059 0.137 0.000 1.112 95 L HN 0.102 nan 8.230 nan 0.000 0.465 96 K N 2.156 122.706 120.400 0.250 0.000 2.403 96 K HA 0.222 4.515 4.320 -0.045 0.000 0.199 96 K C 1.398 178.192 176.600 0.324 0.000 1.199 96 K CA 0.288 56.727 56.287 0.253 0.000 0.924 96 K CB 0.489 33.164 32.500 0.292 0.000 1.137 96 K HN 0.495 nan 8.250 nan 0.000 0.510 97 L N 0.420 121.807 121.223 0.273 0.000 2.470 97 L HA 0.141 4.454 4.340 -0.045 0.000 0.219 97 L C 1.161 178.133 176.870 0.171 0.000 1.071 97 L CA 0.594 55.569 54.840 0.226 0.000 0.850 97 L CB 0.267 42.373 42.059 0.078 0.000 1.040 97 L HN -0.050 nan 8.230 nan 0.000 0.475 98 K N -0.248 120.244 120.400 0.154 0.000 2.537 98 K HA 0.096 4.389 4.320 -0.045 0.000 0.206 98 K C 1.242 177.900 176.600 0.097 0.000 1.041 98 K CA -0.122 56.239 56.287 0.124 0.000 1.090 98 K CB 0.810 33.393 32.500 0.137 0.000 0.833 98 K HN 0.130 nan 8.250 nan 0.000 0.493 99 Q N 1.805 121.655 119.800 0.085 0.000 2.079 99 Q HA -0.133 4.180 4.340 -0.045 0.000 0.200 99 Q C 1.284 177.287 176.000 0.004 0.000 0.974 99 Q CA 1.575 57.398 55.803 0.034 0.000 0.840 99 Q CB 0.269 29.021 28.738 0.022 0.000 0.898 99 Q HN 0.188 nan 8.270 nan 0.000 0.430 100 K N -0.015 120.391 120.400 0.010 0.000 2.057 100 K HA -0.197 4.096 4.320 -0.045 0.000 0.207 100 K C 2.190 178.787 176.600 -0.005 0.000 1.049 100 K CA 1.624 57.903 56.287 -0.013 0.000 0.931 100 K CB -0.059 32.434 32.500 -0.011 0.000 0.714 100 K HN 0.176 nan 8.250 nan 0.000 0.440 101 Q N 0.623 120.440 119.800 0.029 0.000 2.077 101 Q HA -0.175 4.138 4.340 -0.045 0.000 0.206 101 Q C 2.145 178.169 176.000 0.040 0.000 0.989 101 Q CA 2.052 57.884 55.803 0.048 0.000 0.853 101 Q CB -0.376 28.410 28.738 0.080 0.000 0.907 101 Q HN 0.395 nan 8.270 nan 0.000 0.418 102 A N 0.910 123.748 122.820 0.031 0.000 1.877 102 A HA -0.237 4.056 4.320 -0.045 0.000 0.216 102 A C 1.822 179.386 177.584 -0.035 0.000 1.186 102 A CA 1.721 53.760 52.037 0.004 0.000 0.620 102 A CB -0.627 18.356 19.000 -0.028 0.000 0.822 102 A HN 0.320 nan 8.150 nan 0.000 0.443 103 N N 0.191 118.860 118.700 -0.053 0.000 2.104 103 N HA -0.109 4.604 4.740 -0.045 0.000 0.190 103 N C 1.642 177.099 175.510 -0.088 0.000 1.024 103 N CA 1.430 54.430 53.050 -0.083 0.000 0.853 103 N CB -0.538 37.892 38.487 -0.094 0.000 1.008 103 N HN 0.517 nan 8.380 nan 0.000 0.424 104 L N 0.183 121.362 121.223 -0.073 0.000 2.056 104 L HA -0.084 4.228 4.340 -0.045 0.000 0.207 104 L C 2.178 179.056 176.870 0.012 0.000 1.078 104 L CA 0.607 55.400 54.840 -0.078 0.000 0.749 104 L CB -0.358 41.678 42.059 -0.039 0.000 0.901 104 L HN -0.032 nan 8.230 nan 0.000 0.433 105 V N 0.083 120.023 119.914 0.044 0.000 2.407 105 V HA -0.269 3.824 4.120 -0.045 0.000 0.248 105 V C 2.352 178.503 176.094 0.095 0.000 1.055 105 V CA 1.503 63.856 62.300 0.088 0.000 1.049 105 V CB -0.319 31.560 31.823 0.094 0.000 0.662 105 V HN 0.338 nan 8.190 nan 0.000 0.455 106 L N -0.445 120.800 121.223 0.037 0.000 2.027 106 L HA -0.188 4.125 4.340 -0.045 0.000 0.206 106 L C 2.581 179.523 176.870 0.120 0.000 1.074 106 L CA 1.807 56.681 54.840 0.056 0.000 0.745 106 L CB -0.654 41.356 42.059 -0.082 0.000 0.898 106 L HN 0.241 nan 8.230 nan 0.000 0.433 107 K N 0.657 121.071 120.400 0.023 0.000 2.044 107 K HA -0.220 4.073 4.320 -0.045 0.000 0.210 107 K C 2.098 178.807 176.600 0.183 0.000 1.049 107 K CA 1.670 57.946 56.287 -0.018 0.000 0.927 107 K CB -0.165 32.146 32.500 -0.315 0.000 0.713 107 K HN 0.206 nan 8.250 nan 0.000 0.443 108 I N 0.804 121.525 120.570 0.252 0.000 2.142 108 I HA -0.316 3.827 4.170 -0.045 0.000 0.240 108 I C 2.275 178.533 176.117 0.234 0.000 1.078 108 I CA 1.313 62.819 61.300 0.343 0.000 1.343 108 I CB -0.281 37.880 38.000 0.269 0.000 1.046 108 I HN 0.197 nan 8.210 nan 0.000 0.405 109 I N 0.633 121.326 120.570 0.204 0.000 2.248 109 I HA -0.306 3.837 4.170 -0.045 0.000 0.248 109 I C 2.310 178.509 176.117 0.136 0.000 1.107 109 I CA 1.596 63.005 61.300 0.181 0.000 1.373 109 I CB -0.374 37.775 38.000 0.249 0.000 1.055 109 I HN 0.280 nan 8.210 nan 0.000 0.418 110 E N 0.010 120.302 120.200 0.152 0.000 2.208 110 E HA -0.175 4.148 4.350 -0.045 0.000 0.193 110 E C 1.670 178.339 176.600 0.116 0.000 0.988 110 E CA 0.637 57.095 56.400 0.097 0.000 0.828 110 E CB 0.117 29.884 29.700 0.111 0.000 0.763 110 E HN 0.404 nan 8.360 nan 0.000 0.478 111 Q N -0.068 119.837 119.800 0.175 0.000 2.280 111 Q HA 0.064 4.377 4.340 -0.045 0.000 0.201 111 Q C 1.579 177.655 176.000 0.126 0.000 0.890 111 Q CA 0.003 55.907 55.803 0.168 0.000 0.947 111 Q CB 0.467 29.361 28.738 0.260 0.000 1.081 111 Q HN 0.209 nan 8.270 nan 0.000 0.502 112 L N 1.392 122.688 121.223 0.122 0.000 1.989 112 L HA -0.135 4.178 4.340 -0.045 0.000 0.211 112 L C -0.641 176.297 176.870 0.114 0.000 1.071 112 L CA 2.175 57.086 54.840 0.119 0.000 0.749 112 L CB -1.845 40.280 42.059 0.110 0.000 0.890 112 L HN 0.122 nan 8.230 nan 0.000 0.431 113 P HA -0.164 nan 4.420 nan 0.000 0.215 113 P C 1.943 179.297 177.300 0.089 0.000 1.157 113 P CA 2.086 65.233 63.100 0.078 0.000 0.874 113 P CB -0.162 31.572 31.700 0.056 0.000 0.790 114 S N -0.744 115.009 115.700 0.088 0.000 2.428 114 S HA 0.015 4.458 4.470 -0.045 0.000 0.230 114 S C 2.025 176.691 174.600 0.111 0.000 1.014 114 S CA 0.860 59.112 58.200 0.087 0.000 0.957 114 S CB -1.294 61.950 63.200 0.072 0.000 0.784 114 S HN 0.111 nan 8.310 nan 0.000 0.499 115 A N 1.220 124.116 122.820 0.127 0.000 2.209 115 A HA 0.348 4.641 4.320 -0.045 0.000 0.212 115 A C 2.108 179.908 177.584 0.360 0.000 1.158 115 A CA 1.211 53.356 52.037 0.181 0.000 0.742 115 A CB -0.878 18.190 19.000 0.113 0.000 0.790 115 A HN 0.728 nan 8.150 nan 0.000 0.472 116 K N -1.214 119.352 120.400 0.276 0.000 2.374 116 K HA 0.439 4.732 4.320 -0.045 0.000 0.196 116 K C 1.371 178.100 176.600 0.216 0.000 1.023 116 K CA 1.238 57.685 56.287 0.266 0.000 1.103 116 K CB -0.754 31.831 32.500 0.141 0.000 0.848 116 K HN 0.700 nan 8.250 nan 0.000 0.528 117 E N -0.361 119.969 120.200 0.216 0.000 2.473 117 E HA 0.308 4.631 4.350 -0.045 0.000 0.204 117 E C 0.725 177.459 176.600 0.224 0.000 0.994 117 E CA 0.565 57.066 56.400 0.168 0.000 0.945 117 E CB 0.466 30.225 29.700 0.099 0.000 0.990 117 E HN 0.419 nan 8.360 nan 0.000 0.493 118 S N -0.458 115.386 115.700 0.239 0.000 2.571 118 S HA 0.501 4.944 4.470 -0.045 0.000 0.284 118 S C -2.407 172.125 174.600 -0.113 0.000 1.128 118 S CA -1.307 56.963 58.200 0.116 0.000 0.970 118 S CB 2.069 65.296 63.200 0.045 0.000 1.039 118 S HN -0.057 nan 8.310 nan 0.000 0.485 119 P HA -0.032 nan 4.420 nan 0.000 0.216 119 P C 0.647 177.752 177.300 -0.325 0.000 1.153 119 P CA 1.003 63.663 63.100 -0.734 0.000 0.848 119 P CB 0.103 31.546 31.700 -0.428 0.000 0.787 120 D N -0.130 120.166 120.400 -0.172 0.000 2.087 120 D HA -0.192 4.421 4.640 -0.045 0.000 0.192 120 D C 1.892 178.116 176.300 -0.127 0.000 0.993 120 D CA 1.411 55.340 54.000 -0.118 0.000 0.828 120 D CB -0.640 40.118 40.800 -0.071 0.000 0.968 120 D HN 0.030 nan 8.370 nan 0.000 0.448 121 K N 0.426 120.768 120.400 -0.098 0.000 2.032 121 K HA -0.147 4.146 4.320 -0.045 0.000 0.209 121 K C 2.029 178.533 176.600 -0.159 0.000 1.048 121 K CA 0.841 57.062 56.287 -0.110 0.000 0.927 121 K CB -1.036 31.444 32.500 -0.034 0.000 0.712 121 K HN 0.117 nan 8.250 nan 0.000 0.441 122 F N 0.537 120.332 119.950 -0.257 0.000 2.065 122 F HA -0.234 4.266 4.527 -0.044 0.000 0.298 122 F C 1.914 177.549 175.800 -0.276 0.000 1.112 122 F CA 1.730 59.581 58.000 -0.248 0.000 1.212 122 F CB -0.687 38.103 39.000 -0.350 0.000 0.975 122 F HN 0.133 nan 8.300 nan 0.000 0.476 123 L N 0.900 122.011 121.223 -0.186 0.000 2.042 123 L HA -0.236 4.077 4.340 -0.045 0.000 0.210 123 L C 2.437 179.091 176.870 -0.360 0.000 1.076 123 L CA 2.315 57.009 54.840 -0.243 0.000 0.749 123 L CB -1.170 40.804 42.059 -0.141 0.000 0.893 123 L HN 0.413 nan 8.230 nan 0.000 0.432 124 E N -1.081 118.889 120.200 -0.382 0.000 2.077 124 E HA -0.194 4.129 4.350 -0.045 0.000 0.193 124 E C 2.079 178.103 176.600 -0.960 0.000 0.989 124 E CA 1.633 57.724 56.400 -0.517 0.000 0.800 124 E CB 0.003 29.443 29.700 -0.434 0.000 0.746 124 E HN 0.396 nan 8.360 nan 0.000 0.452 125 V N 0.545 119.878 119.914 -0.968 0.000 2.427 125 V HA -0.296 3.797 4.120 -0.045 0.000 0.248 125 V C 2.488 178.198 176.094 -0.640 0.000 1.051 125 V CA 1.518 63.183 62.300 -1.058 0.000 1.048 125 V CB -0.432 31.002 31.823 -0.647 0.000 0.666 125 V HN 0.525 nan 8.190 nan 0.000 0.456 126 C N 0.649 119.589 119.300 -0.600 0.000 2.422 126 C HA -0.145 4.288 4.460 -0.045 0.000 0.279 126 C C 3.092 177.941 174.990 -0.236 0.000 1.305 126 C CA 1.652 60.423 59.018 -0.412 0.000 1.757 126 C CB -1.381 26.091 27.740 -0.446 0.000 1.962 126 C HN 0.789 nan 8.230 nan 0.000 0.499 127 T N -2.350 112.046 114.554 -0.263 0.000 2.951 127 T HA -0.129 4.194 4.350 -0.045 0.000 0.268 127 T C 1.482 176.242 174.700 0.101 0.000 1.073 127 T CA 0.986 63.032 62.100 -0.091 0.000 1.134 127 T CB -0.311 68.511 68.868 -0.076 0.000 0.884 127 T HN 0.572 nan 8.240 nan 0.000 0.479 128 W N 1.396 122.657 121.300 -0.066 0.000 2.381 128 W HA 0.125 4.761 4.660 -0.040 0.000 0.301 128 W C 2.451 178.949 176.519 -0.035 0.000 1.205 128 W CA -0.632 56.687 57.345 -0.043 0.000 1.285 128 W CB -1.447 27.989 29.460 -0.040 0.000 1.133 128 W HN 0.147 nan 8.180 nan 0.000 0.521 129 V N 1.112 121.121 119.914 0.158 0.000 2.282 129 V HA -0.326 3.767 4.120 -0.045 0.000 0.249 129 V C 2.077 178.209 176.094 0.064 0.000 1.057 129 V CA 2.368 64.716 62.300 0.080 0.000 1.032 129 V CB -0.991 30.835 31.823 0.005 0.000 0.645 129 V HN 0.004 nan 8.190 nan 0.000 0.447 130 D N -0.279 120.147 120.400 0.044 0.000 2.116 130 D HA -0.224 4.389 4.640 -0.045 0.000 0.193 130 D C 2.343 178.676 176.300 0.056 0.000 0.998 130 D CA 1.527 55.550 54.000 0.037 0.000 0.836 130 D CB -0.330 40.484 40.800 0.023 0.000 0.951 130 D HN 0.567 nan 8.370 nan 0.000 0.449 131 Q N -0.153 119.698 119.800 0.084 0.000 2.124 131 Q HA -0.084 4.229 4.340 -0.045 0.000 0.202 131 Q C 2.497 178.531 176.000 0.057 0.000 0.977 131 Q CA 0.735 56.580 55.803 0.070 0.000 0.850 131 Q CB -0.027 28.758 28.738 0.078 0.000 0.901 131 Q HN 0.377 nan 8.270 nan 0.000 0.429 132 I N 0.537 121.148 120.570 0.070 0.000 2.252 132 I HA -0.252 3.891 4.170 -0.045 0.000 0.245 132 I C 2.421 178.573 176.117 0.059 0.000 1.102 132 I CA 0.908 62.247 61.300 0.065 0.000 1.385 132 I CB -0.397 37.651 38.000 0.081 0.000 1.064 132 I HN 0.151 nan 8.210 nan 0.000 0.414 133 A N 0.763 123.616 122.820 0.055 0.000 1.933 133 A HA -0.146 4.147 4.320 -0.045 0.000 0.218 133 A C 2.521 180.127 177.584 0.038 0.000 1.175 133 A CA 1.807 53.871 52.037 0.045 0.000 0.628 133 A CB -0.751 18.272 19.000 0.038 0.000 0.814 133 A HN 0.434 nan 8.150 nan 0.000 0.444 134 A N -0.461 122.381 122.820 0.038 0.000 1.969 134 A HA 0.042 4.335 4.320 -0.045 0.000 0.218 134 A C 2.119 179.725 177.584 0.037 0.000 1.169 134 A CA 1.343 53.400 52.037 0.033 0.000 0.635 134 A CB -0.476 18.542 19.000 0.031 0.000 0.810 134 A HN 0.469 nan 8.150 nan 0.000 0.445 135 L N -0.307 120.941 121.223 0.042 0.000 2.109 135 L HA -0.063 4.250 4.340 -0.045 0.000 0.207 135 L C 0.619 177.520 176.870 0.052 0.000 1.086 135 L CA 0.107 54.977 54.840 0.049 0.000 0.760 135 L CB -0.552 41.536 42.059 0.049 0.000 0.910 135 L HN 0.307 nan 8.230 nan 0.000 0.437 136 N N 0.270 118.998 118.700 0.047 0.000 2.354 136 N HA -0.015 4.698 4.740 -0.045 0.000 0.246 136 N C -0.236 175.289 175.510 0.026 0.000 1.285 136 N CA -0.004 53.070 53.050 0.039 0.000 0.925 136 N CB 0.236 38.747 38.487 0.041 0.000 1.174 136 N HN -0.066 nan 8.380 nan 0.000 0.478 137 D N -0.132 120.275 120.400 0.012 0.000 2.688 137 D HA 0.000 4.613 4.640 -0.045 0.000 0.228 137 D C -0.061 176.238 176.300 -0.002 0.000 1.116 137 D CA 0.274 54.275 54.000 0.002 0.000 1.023 137 D CB -0.548 40.244 40.800 -0.015 0.000 1.100 137 D HN 0.177 nan 8.370 nan 0.000 0.487 138 S N 0.409 116.113 115.700 0.008 0.000 2.564 138 S HA 0.402 4.845 4.470 -0.045 0.000 0.278 138 S C 1.054 175.655 174.600 0.002 0.000 1.333 138 S CA 0.112 58.316 58.200 0.007 0.000 1.048 138 S CB 0.898 64.107 63.200 0.015 0.000 0.900 138 S HN 0.522 nan 8.310 nan 0.000 0.505 139 K N 1.289 121.687 120.400 -0.002 0.000 2.770 139 K HA 0.186 4.479 4.320 -0.045 0.000 0.195 139 K C 1.150 177.749 176.600 -0.002 0.000 1.515 139 K CA 0.669 56.954 56.287 -0.004 0.000 1.199 139 K CB -0.468 32.025 32.500 -0.012 0.000 1.681 139 K HN 0.811 nan 8.250 nan 0.000 0.586 140 T N -1.111 113.442 114.554 -0.002 0.000 3.266 140 T HA 0.360 4.683 4.350 -0.045 0.000 0.278 140 T C 0.243 174.949 174.700 0.009 0.000 1.010 140 T CA -0.368 61.733 62.100 0.001 0.000 0.909 140 T CB -0.303 68.563 68.868 -0.004 0.000 1.122 140 T HN 0.317 nan 8.240 nan 0.000 0.536 141 R N 1.669 122.176 120.500 0.012 0.000 2.401 141 R HA 0.277 4.590 4.340 -0.045 0.000 0.299 141 R C 1.080 177.393 176.300 0.020 0.000 1.064 141 R CA -0.075 56.036 56.100 0.019 0.000 1.000 141 R CB 0.594 30.905 30.300 0.019 0.000 0.973 141 R HN 0.356 nan 8.270 nan 0.000 0.438 142 K N 2.006 122.422 120.400 0.027 0.000 2.266 142 K HA 0.093 4.386 4.320 -0.045 0.000 0.209 142 K C -0.256 176.364 176.600 0.034 0.000 1.065 142 K CA 0.454 56.759 56.287 0.030 0.000 0.946 142 K CB 0.576 33.097 32.500 0.035 0.000 1.069 142 K HN 0.485 nan 8.250 nan 0.000 0.472 143 T N 2.252 116.832 114.554 0.043 0.000 2.729 143 T HA 0.154 4.477 4.350 -0.045 0.000 0.296 143 T C -0.002 174.703 174.700 0.008 0.000 0.928 143 T CA -0.400 61.726 62.100 0.043 0.000 1.045 143 T CB 1.308 70.227 68.868 0.084 0.000 0.902 143 T HN 0.439 nan 8.240 nan 0.000 0.500 144 T N -0.936 113.609 114.554 -0.016 0.000 2.841 144 T HA 0.436 4.759 4.350 -0.045 0.000 0.276 144 T C 1.735 176.384 174.700 -0.085 0.000 1.003 144 T CA -0.192 61.885 62.100 -0.037 0.000 0.995 144 T CB 1.195 70.051 68.868 -0.020 0.000 1.260 144 T HN 0.344 nan 8.240 nan 0.000 0.581 145 S N -0.406 115.240 115.700 -0.090 0.000 2.423 145 S HA -0.080 4.363 4.470 -0.045 0.000 0.231 145 S C 1.573 176.117 174.600 -0.094 0.000 1.014 145 S CA 0.590 58.715 58.200 -0.125 0.000 0.965 145 S CB -0.628 62.496 63.200 -0.128 0.000 0.785 145 S HN 0.677 nan 8.310 nan 0.000 0.495 146 E N 1.603 121.768 120.200 -0.058 0.000 2.072 146 E HA -0.070 4.253 4.350 -0.045 0.000 0.191 146 E C 2.208 178.794 176.600 -0.025 0.000 0.985 146 E CA 1.580 57.959 56.400 -0.034 0.000 0.801 146 E CB -0.904 28.785 29.700 -0.017 0.000 0.750 146 E HN 0.661 nan 8.360 nan 0.000 0.452 147 T N 1.367 115.904 114.554 -0.028 0.000 2.665 147 T HA -0.141 4.182 4.350 -0.045 0.000 0.268 147 T C 2.160 176.850 174.700 -0.018 0.000 1.035 147 T CA 1.575 63.674 62.100 -0.001 0.000 1.151 147 T CB -0.409 68.465 68.868 0.010 0.000 0.862 147 T HN -0.010 nan 8.240 nan 0.000 0.438 148 V N 1.158 120.974 119.914 -0.164 0.000 2.490 148 V HA -0.099 3.994 4.120 -0.045 0.000 0.250 148 V C 2.035 178.131 176.094 0.004 0.000 1.061 148 V CA 1.241 63.430 62.300 -0.185 0.000 1.064 148 V CB -0.664 31.028 31.823 -0.218 0.000 0.670 148 V HN 0.338 nan 8.190 nan 0.000 0.461 149 R N 0.646 121.137 120.500 -0.015 0.000 4.160 149 R HA 0.167 4.480 4.340 -0.045 0.000 0.216 149 R C 0.644 176.961 176.300 0.027 0.000 2.009 149 R CA 0.424 56.525 56.100 0.001 0.000 1.664 149 R CB -0.451 29.839 30.300 -0.017 0.000 1.216 149 R HN 0.479 nan 8.270 nan 0.000 0.648 150 A N 0.764 123.623 122.820 0.064 0.000 2.855 150 A HA 0.169 4.462 4.320 -0.045 0.000 0.301 150 A C -0.005 177.633 177.584 0.090 0.000 1.076 150 A CA -0.525 51.557 52.037 0.074 0.000 1.004 150 A CB 0.448 19.505 19.000 0.094 0.000 1.152 150 A HN 0.185 nan 8.150 nan 0.000 0.531 151 V N -0.793 119.164 119.914 0.071 0.000 2.372 151 V HA 0.538 4.631 4.120 -0.045 0.000 0.261 151 V C 0.564 176.684 176.094 0.042 0.000 1.055 151 V CA -0.919 61.422 62.300 0.067 0.000 0.930 151 V CB -0.517 31.326 31.823 0.033 0.000 1.031 151 V HN 0.540 nan 8.190 nan 0.000 0.479 197 N N 1.896 120.633 118.700 0.062 0.000 2.142 197 N HA 0.045 4.758 4.740 -0.045 0.000 0.186 197 N C 1.577 177.164 175.510 0.129 0.000 1.023 197 N CA 1.894 55.011 53.050 0.110 0.000 0.852 197 N CB -0.185 38.354 38.487 0.087 0.000 0.998 197 N HN 0.523 nan 8.380 nan 0.000 0.424 198 K N 0.536 120.966 120.400 0.049 0.000 2.097 198 K HA -0.116 4.177 4.320 -0.045 0.000 0.206 198 K C 1.515 178.011 176.600 -0.173 0.000 1.049 198 K CA 1.312 57.556 56.287 -0.070 0.000 0.933 198 K CB -0.005 32.477 32.500 -0.030 0.000 0.717 198 K HN 0.323 nan 8.250 nan 0.000 0.442 199 E N -0.277 119.892 120.200 -0.052 0.000 2.072 199 E HA -0.189 4.134 4.350 -0.045 0.000 0.191 199 E C 1.842 178.448 176.600 0.011 0.000 0.985 199 E CA 1.141 57.511 56.400 -0.050 0.000 0.801 199 E CB -0.227 29.477 29.700 0.007 0.000 0.750 199 E HN 0.332 nan 8.360 nan 0.000 0.452 200 F N 1.733 121.649 119.950 -0.056 0.000 2.134 200 F HA -0.160 4.341 4.527 -0.043 0.000 0.299 200 F C 1.880 177.689 175.800 0.015 0.000 1.097 200 F CA 1.251 59.242 58.000 -0.014 0.000 1.264 200 F CB -0.110 38.876 39.000 -0.023 0.000 1.001 200 F HN -0.102 nan 8.300 nan 0.000 0.479 201 L N -0.356 120.750 121.223 -0.195 0.000 2.141 201 L HA -0.190 4.123 4.340 -0.045 0.000 0.209 201 L C 2.448 179.100 176.870 -0.363 0.000 1.094 201 L CA 0.865 55.525 54.840 -0.300 0.000 0.763 201 L CB -0.639 41.350 42.059 -0.118 0.000 0.908 201 L HN 0.247 nan 8.230 nan 0.000 0.437 202 L N -1.546 119.397 121.223 -0.466 0.000 2.027 202 L HA -0.257 4.056 4.340 -0.045 0.000 0.206 202 L C 2.598 179.420 176.870 -0.080 0.000 1.074 202 L CA 1.405 56.055 54.840 -0.316 0.000 0.745 202 L CB -0.609 41.263 42.059 -0.312 0.000 0.898 202 L HN 0.179 nan 8.230 nan 0.000 0.433 203 Y N 0.263 120.448 120.300 -0.192 0.000 2.145 203 Y HA -0.307 4.221 4.550 -0.037 0.000 0.286 203 Y C 2.377 178.202 175.900 -0.125 0.000 1.145 203 Y CA 1.677 59.700 58.100 -0.128 0.000 1.148 203 Y CB -0.094 38.320 38.460 -0.077 0.000 0.981 203 Y HN 0.061 nan 8.280 nan 0.000 0.507 204 L N 0.795 121.954 121.223 -0.106 0.000 2.083 204 L HA -0.062 4.251 4.340 -0.045 0.000 0.209 204 L C 2.417 179.267 176.870 -0.032 0.000 1.083 204 L CA 2.047 56.809 54.840 -0.130 0.000 0.752 204 L CB -1.345 40.463 42.059 -0.418 0.000 0.899 204 L HN 0.291 nan 8.230 nan 0.000 0.433 205 A N -0.527 122.283 122.820 -0.016 0.000 1.933 205 A HA -0.075 4.218 4.320 -0.045 0.000 0.218 205 A C 2.345 179.922 177.584 -0.011 0.000 1.175 205 A CA 1.529 53.639 52.037 0.123 0.000 0.628 205 A CB -1.538 17.657 19.000 0.324 0.000 0.814 205 A HN 0.525 nan 8.150 nan 0.000 0.444 206 G N -1.504 107.054 108.800 -0.403 0.000 2.421 206 G HA2 -0.225 3.708 3.960 -0.045 0.000 0.216 206 G HA3 -0.225 3.708 3.960 -0.045 0.000 0.216 206 G C 1.464 176.117 174.900 -0.412 0.000 1.171 206 G CA 1.104 45.722 45.100 -0.802 0.000 0.775 206 G HN 0.456 nan 8.290 nan 0.000 0.543 207 F N 0.722 120.386 119.950 -0.477 0.000 2.234 207 F HA -0.013 4.490 4.527 -0.040 0.000 0.299 207 F C 2.705 178.379 175.800 -0.209 0.000 1.087 207 F CA 0.920 58.706 58.000 -0.357 0.000 1.340 207 F CB 0.103 38.975 39.000 -0.213 0.000 1.031 207 F HN 0.002 nan 8.300 nan 0.000 0.500 208 V N -0.211 119.762 119.914 0.099 0.000 2.379 208 V HA -0.263 3.830 4.120 -0.045 0.000 0.245 208 V C 1.941 178.039 176.094 0.007 0.000 1.044 208 V CA 2.052 64.447 62.300 0.159 0.000 1.036 208 V CB -0.567 31.469 31.823 0.355 0.000 0.664 208 V HN 0.204 nan 8.190 nan 0.000 0.453 209 D N 0.251 120.654 120.400 0.005 0.000 2.221 209 D HA -0.115 4.498 4.640 -0.045 0.000 0.204 209 D C 2.369 178.517 176.300 -0.254 0.000 0.982 209 D CA 1.755 55.779 54.000 0.039 0.000 0.857 209 D CB 0.003 41.004 40.800 0.335 0.000 0.934 209 D HN 0.626 nan 8.370 nan 0.000 0.475 210 S N -0.453 114.843 115.700 -0.674 0.000 2.370 210 S HA -0.013 4.430 4.470 -0.045 0.000 0.214 210 S C 1.278 175.485 174.600 -0.656 0.000 1.033 210 S CA 0.378 57.946 58.200 -1.054 0.000 0.941 210 S CB 0.136 62.361 63.200 -1.625 0.000 0.886 210 S HN -0.102 nan 8.310 nan 0.000 0.521 211 D N 1.592 121.595 120.400 -0.663 0.000 2.431 211 D HA 0.398 5.011 4.640 -0.045 0.000 0.213 211 D C 0.647 176.813 176.300 -0.222 0.000 1.130 211 D CA 0.155 53.867 54.000 -0.479 0.000 0.834 211 D CB 0.632 41.023 40.800 -0.682 0.000 0.985 211 D HN 0.487 nan 8.370 nan 0.000 0.504 212 G N -0.598 108.117 108.800 -0.142 0.000 2.531 212 G HA2 0.514 4.447 3.960 -0.045 0.000 0.313 212 G HA3 0.514 4.447 3.960 -0.045 0.000 0.313 212 G C -0.709 174.166 174.900 -0.041 0.000 1.238 212 G CA -0.353 44.717 45.100 -0.050 0.000 0.994 212 G HN 0.008 nan 8.290 nan 0.000 0.493 213 S N -1.086 114.588 115.700 -0.043 0.000 2.572 213 S HA 0.524 4.967 4.470 -0.045 0.000 0.274 213 S C -1.045 173.614 174.600 0.098 0.000 1.150 213 S CA -0.607 57.600 58.200 0.012 0.000 0.944 213 S CB 0.867 64.052 63.200 -0.024 0.000 1.071 213 S HN 0.427 nan 8.310 nan 0.000 0.479 214 I N 5.595 126.254 120.570 0.148 0.000 2.354 214 I HA 0.471 4.614 4.170 -0.045 0.000 0.286 214 I C -0.831 175.367 176.117 0.134 0.000 1.007 214 I CA -0.446 60.978 61.300 0.206 0.000 1.167 214 I CB 1.135 39.271 38.000 0.226 0.000 1.320 214 I HN 0.505 nan 8.210 nan 0.000 0.458 215 I N 5.645 126.292 120.570 0.129 0.000 2.433 215 I HA 0.653 4.796 4.170 -0.045 0.000 0.292 215 I C -0.014 176.158 176.117 0.092 0.000 1.001 215 I CA -0.603 60.751 61.300 0.089 0.000 1.119 215 I CB 2.043 40.081 38.000 0.063 0.000 1.289 215 I HN 0.531 nan 8.210 nan 0.000 0.438 216 A N 6.086 128.952 122.820 0.076 0.000 2.343 216 A HA 0.775 5.068 4.320 -0.045 0.000 0.316 216 A C -0.817 176.799 177.584 0.054 0.000 1.104 216 A CA -0.484 51.596 52.037 0.072 0.000 0.768 216 A CB 1.282 20.328 19.000 0.077 0.000 1.213 216 A HN 0.754 nan 8.150 nan 0.000 0.456 217 Q N 1.044 120.876 119.800 0.053 0.000 2.397 217 Q HA 0.580 4.893 4.340 -0.045 0.000 0.275 217 Q C -1.486 174.546 176.000 0.054 0.000 1.090 217 Q CA -0.532 55.300 55.803 0.048 0.000 0.809 217 Q CB 2.802 31.570 28.738 0.049 0.000 1.362 217 Q HN 0.717 nan 8.270 nan 0.000 0.431 218 I N 2.171 122.774 120.570 0.056 0.000 2.359 218 I HA 0.292 4.434 4.170 -0.045 0.000 0.284 218 I C -0.567 175.642 176.117 0.154 0.000 1.018 218 I CA -0.435 60.923 61.300 0.096 0.000 1.173 218 I CB 0.833 38.851 38.000 0.030 0.000 1.326 218 I HN 0.209 nan 8.210 nan 0.000 0.462 219 K N 7.416 127.923 120.400 0.178 0.000 2.263 219 K HA 0.430 4.723 4.320 -0.045 0.000 0.272 219 K C -2.563 174.133 176.600 0.160 0.000 1.033 219 K CA -1.844 54.531 56.287 0.147 0.000 0.884 219 K CB 1.023 33.576 32.500 0.087 0.000 1.107 219 K HN 0.149 nan 8.250 nan 0.000 0.460 220 P HA -0.016 nan 4.420 nan 0.000 0.262 220 P C -0.823 176.418 177.300 -0.098 0.000 1.182 220 P CA 0.209 63.269 63.100 -0.066 0.000 0.761 220 P CB 0.486 32.178 31.700 -0.014 0.000 0.795 221 R N 2.908 123.297 120.500 -0.185 0.000 2.725 221 R HA 0.057 4.370 4.340 -0.045 0.000 0.276 221 R C 0.702 176.925 176.300 -0.128 0.000 1.189 221 R CA -0.413 55.622 56.100 -0.107 0.000 1.083 221 R CB 0.836 31.105 30.300 -0.051 0.000 1.262 221 R HN 0.293 nan 8.270 nan 0.000 0.415 222 Q N 0.723 120.463 119.800 -0.101 0.000 2.096 222 Q HA -0.140 4.173 4.340 -0.045 0.000 0.204 222 Q C 1.622 177.571 176.000 -0.085 0.000 0.982 222 Q CA 2.437 58.186 55.803 -0.090 0.000 0.850 222 Q CB -0.126 28.574 28.738 -0.064 0.000 0.901 222 Q HN 0.760 nan 8.270 nan 0.000 0.422 223 S N 0.439 116.095 115.700 -0.073 0.000 2.419 223 S HA -0.067 4.376 4.470 -0.045 0.000 0.233 223 S C 0.950 175.493 174.600 -0.094 0.000 1.016 223 S CA 0.147 58.304 58.200 -0.072 0.000 0.974 223 S CB -0.259 62.908 63.200 -0.055 0.000 0.786 223 S HN 0.225 nan 8.310 nan 0.000 0.492 224 N N 2.042 120.681 118.700 -0.102 0.000 2.492 224 N HA 0.200 4.913 4.740 -0.045 0.000 0.260 224 N C 1.503 176.886 175.510 -0.211 0.000 1.215 224 N CA 0.697 53.665 53.050 -0.137 0.000 0.923 224 N CB 0.823 39.253 38.487 -0.096 0.000 1.092 224 N HN 0.525 nan 8.380 nan 0.000 0.448 225 K N 2.085 122.280 120.400 -0.342 0.000 2.059 225 K HA -0.157 4.136 4.320 -0.045 0.000 0.212 225 K C 1.107 177.408 176.600 -0.498 0.000 1.050 225 K CA 1.662 57.638 56.287 -0.518 0.000 0.927 225 K CB -0.758 31.231 32.500 -0.851 0.000 0.714 225 K HN 0.519 nan 8.250 nan 0.000 0.447 226 F N 0.442 120.218 119.950 -0.289 0.000 2.668 226 F HA 0.334 4.833 4.527 -0.045 0.000 0.297 226 F C 0.557 176.273 175.800 -0.140 0.000 1.124 226 F CA -0.818 56.988 58.000 -0.323 0.000 1.353 226 F CB 0.701 39.237 39.000 -0.774 0.000 0.992 226 F HN 0.115 nan 8.300 nan 0.000 0.524 227 K N -0.474 119.897 120.400 -0.049 0.000 3.407 227 K HA -0.261 4.032 4.320 -0.045 0.000 0.312 227 K C -0.905 175.435 176.600 -0.434 0.000 1.302 227 K CA 0.840 57.019 56.287 -0.181 0.000 0.931 227 K CB -2.358 30.040 32.500 -0.170 0.000 1.257 227 K HN 0.503 nan 8.250 nan 0.000 0.454 228 H N -1.041 118.058 119.070 0.048 0.000 2.996 228 H HA 0.457 4.986 4.556 -0.045 0.000 0.368 228 H C -0.647 174.800 175.328 0.198 0.000 1.185 228 H CA -0.788 55.354 56.048 0.157 0.000 1.160 228 H CB 1.793 31.734 29.762 0.298 0.000 1.820 228 H HN -0.012 nan 8.280 nan 0.000 0.547 229 Q N 2.228 122.195 119.800 0.278 0.000 2.322 229 Q HA 0.413 4.726 4.340 -0.045 0.000 0.265 229 Q C -1.438 174.699 176.000 0.229 0.000 0.985 229 Q CA -0.596 55.341 55.803 0.223 0.000 0.849 229 Q CB 0.955 29.763 28.738 0.116 0.000 1.274 229 Q HN 0.611 nan 8.270 nan 0.000 0.449 230 L N 2.433 123.797 121.223 0.235 0.000 2.426 230 L HA 0.443 4.756 4.340 -0.045 0.000 0.271 230 L C -0.029 176.907 176.870 0.110 0.000 1.169 230 L CA -0.217 54.708 54.840 0.141 0.000 0.836 230 L CB 1.248 43.367 42.059 0.099 0.000 1.112 230 L HN 0.629 nan 8.230 nan 0.000 0.465 231 S N 3.667 119.420 115.700 0.088 0.000 2.571 231 S HA 0.706 5.149 4.470 -0.045 0.000 0.284 231 S C -0.943 173.706 174.600 0.082 0.000 1.128 231 S CA -0.624 57.625 58.200 0.080 0.000 0.970 231 S CB 0.940 64.180 63.200 0.067 0.000 1.039 231 S HN 0.430 nan 8.310 nan 0.000 0.485 232 L N 3.509 124.788 121.223 0.094 0.000 2.365 232 L HA 0.708 5.021 4.340 -0.045 0.000 0.273 232 L C -0.628 176.315 176.870 0.122 0.000 1.000 232 L CA -0.613 54.294 54.840 0.112 0.000 0.819 232 L CB 2.513 44.648 42.059 0.128 0.000 1.284 232 L HN 0.588 nan 8.230 nan 0.000 0.418 233 T N 1.750 116.386 114.554 0.137 0.000 2.991 233 T HA 0.381 4.704 4.350 -0.045 0.000 0.303 233 T C -1.140 173.694 174.700 0.223 0.000 1.015 233 T CA -0.430 61.757 62.100 0.144 0.000 1.007 233 T CB 1.602 70.516 68.868 0.077 0.000 1.034 233 T HN 0.279 nan 8.240 nan 0.000 0.446 234 F N 3.304 123.320 119.950 0.109 0.000 2.415 234 F HA 0.767 5.266 4.527 -0.047 0.000 0.348 234 F C -0.356 175.526 175.800 0.136 0.000 1.119 234 F CA -0.828 57.267 58.000 0.159 0.000 1.069 234 F CB 0.481 39.623 39.000 0.237 0.000 1.124 234 F HN 0.725 nan 8.300 nan 0.000 0.472 235 A N 5.310 127.784 122.820 -0.577 0.000 2.449 235 A HA 0.799 5.092 4.320 -0.045 0.000 0.302 235 A C -1.915 175.375 177.584 -0.490 0.000 1.048 235 A CA -0.701 51.074 52.037 -0.437 0.000 0.708 235 A CB 1.669 20.576 19.000 -0.155 0.000 1.274 235 A HN 0.608 nan 8.150 nan 0.000 0.410 236 V N 1.869 121.660 119.914 -0.205 0.000 2.483 236 V HA 0.552 4.645 4.120 -0.045 0.000 0.297 236 V C -0.097 176.042 176.094 0.074 0.000 1.027 236 V CA -0.351 61.941 62.300 -0.013 0.000 0.855 236 V CB 1.845 33.745 31.823 0.129 0.000 0.995 236 V HN 0.970 nan 8.190 nan 0.000 0.424 237 T N 4.449 119.033 114.554 0.051 0.000 2.902 237 T HA 0.744 5.067 4.350 -0.045 0.000 0.283 237 T C -0.657 174.074 174.700 0.052 0.000 1.009 237 T CA -0.527 61.594 62.100 0.035 0.000 1.051 237 T CB 1.694 70.551 68.868 -0.018 0.000 0.999 237 T HN 0.633 nan 8.240 nan 0.000 0.474 238 Q N 1.629 121.448 119.800 0.032 0.000 2.438 238 Q HA 0.297 4.610 4.340 -0.045 0.000 0.272 238 Q C -1.248 174.740 176.000 -0.019 0.000 0.994 238 Q CA -0.902 54.900 55.803 -0.002 0.000 0.887 238 Q CB 1.381 30.117 28.738 -0.003 0.000 1.432 238 Q HN 0.708 nan 8.270 nan 0.000 0.392 239 K N 1.068 121.447 120.400 -0.034 0.000 2.440 239 K HA 0.122 4.415 4.320 -0.045 0.000 0.270 239 K C -0.139 176.455 176.600 -0.010 0.000 0.980 239 K CA 0.579 56.855 56.287 -0.018 0.000 0.953 239 K CB 0.517 33.007 32.500 -0.018 0.000 0.925 239 K HN 0.633 nan 8.250 nan 0.000 0.497 240 T N 1.495 116.054 114.554 0.009 0.000 2.881 240 T HA -0.197 4.126 4.350 -0.045 0.000 0.270 240 T C 1.717 176.441 174.700 0.040 0.000 1.068 240 T CA 1.610 63.724 62.100 0.023 0.000 1.131 240 T CB -0.223 68.664 68.868 0.032 0.000 0.871 240 T HN 0.784 nan 8.240 nan 0.000 0.479 241 Q N 0.962 120.789 119.800 0.046 0.000 2.217 241 Q HA -0.150 4.163 4.340 -0.045 0.000 0.209 241 Q C 1.428 177.506 176.000 0.130 0.000 0.988 241 Q CA 1.399 57.254 55.803 0.086 0.000 0.878 241 Q CB 0.014 28.796 28.738 0.073 0.000 0.909 241 Q HN 0.390 nan 8.270 nan 0.000 0.424 242 R N -0.187 120.320 120.500 0.012 0.000 2.696 242 R HA 0.132 4.445 4.340 -0.045 0.000 0.355 242 R C 1.199 177.263 176.300 -0.392 0.000 1.138 242 R CA -0.011 55.967 56.100 -0.203 0.000 1.059 242 R CB 0.400 30.546 30.300 -0.256 0.000 1.380 242 R HN 0.272 nan 8.270 nan 0.000 0.578 243 R N 0.580 121.010 120.500 -0.117 0.000 2.276 243 R HA -0.053 4.260 4.340 -0.045 0.000 0.203 243 R C 1.627 177.902 176.300 -0.042 0.000 1.017 243 R CA 0.532 56.592 56.100 -0.067 0.000 1.010 243 R CB -0.315 29.997 30.300 0.020 0.000 0.900 243 R HN 0.409 nan 8.270 nan 0.000 0.469 244 W N 0.303 121.654 121.300 0.084 0.000 2.331 244 W HA -0.245 4.400 4.660 -0.026 0.000 0.291 244 W C 1.181 177.744 176.519 0.073 0.000 1.214 244 W CA 0.453 57.834 57.345 0.061 0.000 1.228 244 W CB -0.990 28.501 29.460 0.051 0.000 1.135 244 W HN 0.091 nan 8.180 nan 0.000 0.537 245 F N 1.973 121.398 119.950 -0.876 0.000 2.163 245 F HA -0.044 4.456 4.527 -0.046 0.000 0.297 245 F C 2.382 177.951 175.800 -0.386 0.000 1.094 245 F CA 1.855 59.350 58.000 -0.842 0.000 1.290 245 F CB -0.556 37.675 39.000 -1.282 0.000 1.017 245 F HN -0.272 nan 8.300 nan 0.000 0.483 246 L N -0.075 121.070 121.223 -0.130 0.000 2.156 246 L HA -0.158 4.155 4.340 -0.045 0.000 0.208 246 L C 1.993 178.811 176.870 -0.086 0.000 1.095 246 L CA 0.908 55.694 54.840 -0.089 0.000 0.770 246 L CB -0.819 41.273 42.059 0.056 0.000 0.914 246 L HN 0.070 nan 8.230 nan 0.000 0.439 247 D N 0.351 120.726 120.400 -0.041 0.000 2.117 247 D HA -0.161 4.452 4.640 -0.045 0.000 0.197 247 D C 2.173 178.438 176.300 -0.060 0.000 0.987 247 D CA 0.994 54.990 54.000 -0.007 0.000 0.829 247 D CB -0.070 40.761 40.800 0.052 0.000 0.961 247 D HN 0.168 nan 8.370 nan 0.000 0.460 248 K N 0.281 120.618 120.400 -0.105 0.000 2.103 248 K HA -0.123 4.170 4.320 -0.045 0.000 0.207 248 K C 2.163 178.624 176.600 -0.231 0.000 1.048 248 K CA 0.335 56.529 56.287 -0.154 0.000 0.930 248 K CB -0.443 31.945 32.500 -0.186 0.000 0.716 248 K HN 0.135 nan 8.250 nan 0.000 0.444 249 L N 0.715 121.736 121.223 -0.337 0.000 2.012 249 L HA -0.179 4.134 4.340 -0.045 0.000 0.210 249 L C 2.418 179.102 176.870 -0.309 0.000 1.073 249 L CA 1.269 55.874 54.840 -0.392 0.000 0.748 249 L CB -0.845 40.829 42.059 -0.641 0.000 0.891 249 L HN -0.113 nan 8.230 nan 0.000 0.431 250 V N -0.328 119.496 119.914 -0.151 0.000 2.392 250 V HA -0.312 3.781 4.120 -0.045 0.000 0.249 250 V C 2.152 178.205 176.094 -0.069 0.000 1.059 250 V CA 1.863 64.165 62.300 0.004 0.000 1.051 250 V CB -0.623 31.231 31.823 0.052 0.000 0.658 250 V HN 0.456 nan 8.190 nan 0.000 0.455 251 D N -0.173 120.166 120.400 -0.102 0.000 2.103 251 D HA -0.129 4.484 4.640 -0.045 0.000 0.199 251 D C 2.209 178.412 176.300 -0.162 0.000 0.978 251 D CA 1.242 55.175 54.000 -0.112 0.000 0.829 251 D CB -0.182 40.555 40.800 -0.105 0.000 0.981 251 D HN 0.539 nan 8.370 nan 0.000 0.464 252 E N 0.093 120.150 120.200 -0.238 0.000 2.208 252 E HA -0.020 4.303 4.350 -0.045 0.000 0.193 252 E C 2.172 178.577 176.600 -0.325 0.000 0.988 252 E CA 0.388 56.541 56.400 -0.412 0.000 0.828 252 E CB 0.172 29.434 29.700 -0.730 0.000 0.763 252 E HN 0.308 nan 8.360 nan 0.000 0.478 253 I N -0.853 119.622 120.570 -0.158 0.000 2.703 253 I HA 0.026 4.169 4.170 -0.045 0.000 0.259 253 I C 1.875 177.971 176.117 -0.034 0.000 1.151 253 I CA 0.774 62.050 61.300 -0.039 0.000 1.470 253 I CB 0.070 38.028 38.000 -0.071 0.000 1.112 253 I HN 0.315 nan 8.210 nan 0.000 0.437 254 G N 1.145 109.909 108.800 -0.060 0.000 2.299 254 G HA2 -0.248 3.685 3.960 -0.045 0.000 0.237 254 G HA3 -0.248 3.685 3.960 -0.045 0.000 0.237 254 G C 0.449 175.314 174.900 -0.058 0.000 1.027 254 G CA 0.264 45.333 45.100 -0.051 0.000 0.619 254 G HN 0.360 nan 8.290 nan 0.000 0.513 255 V N -2.437 117.448 119.914 -0.048 0.000 3.126 255 V HA 1.037 5.130 4.120 -0.045 0.000 0.314 255 V C 0.824 176.850 176.094 -0.113 0.000 1.138 255 V CA 0.069 62.306 62.300 -0.106 0.000 1.034 255 V CB 1.251 33.036 31.823 -0.063 0.000 1.075 255 V HN 2.380 nan 8.190 nan 0.000 0.442 256 G N 0.011 108.596 108.800 -0.359 0.000 2.655 256 G HA2 0.116 4.049 3.960 -0.045 0.000 0.680 256 G HA3 0.116 4.049 3.960 -0.045 0.000 0.680 256 G C -1.617 172.831 174.900 -0.753 0.000 1.302 256 G CA -0.106 44.695 45.100 -0.497 0.000 0.872 256 G HN 1.645 nan 8.290 nan 0.000 0.540 257 Y N -2.041 118.039 120.300 -0.367 0.000 2.588 257 Y HA 0.613 5.136 4.550 -0.045 0.000 0.343 257 Y C 0.329 175.924 175.900 -0.508 0.000 1.065 257 Y CA -0.997 56.856 58.100 -0.411 0.000 1.038 257 Y CB 2.261 40.366 38.460 -0.592 0.000 1.297 257 Y HN 0.541 nan 8.280 nan 0.000 0.467 258 V N 2.640 122.390 119.914 -0.274 0.000 2.394 258 V HA 0.399 4.492 4.120 -0.045 0.000 0.282 258 V C -1.182 174.667 176.094 -0.410 0.000 1.031 258 V CA -0.911 61.263 62.300 -0.210 0.000 0.881 258 V CB 0.597 32.401 31.823 -0.031 0.000 0.982 258 V HN 0.576 nan 8.190 nan 0.000 0.451 259 Y N 1.814 122.132 120.300 0.030 0.000 2.468 259 Y HA 0.599 5.124 4.550 -0.042 0.000 0.342 259 Y C 0.021 175.926 175.900 0.008 0.000 1.021 259 Y CA -1.148 56.956 58.100 0.007 0.000 1.079 259 Y CB 1.640 40.090 38.460 -0.016 0.000 1.226 259 Y HN 0.535 nan 8.280 nan 0.000 0.460 260 D N 0.862 121.359 120.400 0.162 0.000 2.350 260 D HA 0.471 5.084 4.640 -0.045 0.000 0.245 260 D C -1.074 175.269 176.300 0.073 0.000 1.036 260 D CA -0.424 53.630 54.000 0.091 0.000 0.848 260 D CB 2.276 43.114 40.800 0.062 0.000 1.307 260 D HN 0.356 nan 8.370 nan 0.000 0.469 261 S N 0.192 115.920 115.700 0.047 0.000 2.566 261 S HA 0.578 5.021 4.470 -0.045 0.000 0.273 261 S C 0.480 175.090 174.600 0.018 0.000 1.157 261 S CA 0.335 58.551 58.200 0.026 0.000 0.938 261 S CB 1.175 64.384 63.200 0.015 0.000 1.087 261 S HN 0.770 nan 8.310 nan 0.000 0.474 262 G N 3.732 112.540 108.800 0.013 0.000 2.629 262 G HA2 -0.312 3.621 3.960 -0.045 0.000 0.313 262 G HA3 -0.312 3.621 3.960 -0.045 0.000 0.313 262 G C 0.750 175.658 174.900 0.013 0.000 1.217 262 G CA 1.073 46.179 45.100 0.010 0.000 0.994 262 G HN 1.954 nan 8.290 nan 0.000 0.549 263 S N -0.284 115.422 115.700 0.010 0.000 2.601 263 S HA 0.567 5.010 4.470 -0.045 0.000 0.244 263 S C 0.304 174.910 174.600 0.010 0.000 1.001 263 S CA 0.780 58.987 58.200 0.012 0.000 0.984 263 S CB 0.309 63.514 63.200 0.008 0.000 0.842 263 S HN 2.165 nan 8.310 nan 0.000 0.474 264 V N -1.231 118.690 119.914 0.012 0.000 2.864 264 V HA 0.909 5.002 4.120 -0.045 0.000 0.314 264 V C -0.826 175.284 176.094 0.027 0.000 1.073 264 V CA -0.457 61.849 62.300 0.011 0.000 0.956 264 V CB 1.942 33.766 31.823 0.001 0.000 1.023 264 V HN 0.235 nan 8.190 nan 0.000 0.435 265 S N 2.425 118.144 115.700 0.031 0.000 2.566 265 S HA 0.720 5.163 4.470 -0.045 0.000 0.298 265 S C -1.456 173.183 174.600 0.065 0.000 1.083 265 S CA -0.594 57.638 58.200 0.054 0.000 0.978 265 S CB 1.704 64.932 63.200 0.047 0.000 1.073 265 S HN 0.953 nan 8.310 nan 0.000 0.491 266 D N 1.101 121.559 120.400 0.096 0.000 2.498 266 D HA 0.294 4.907 4.640 -0.045 0.000 0.247 266 D C -1.194 175.183 176.300 0.129 0.000 1.070 266 D CA -0.349 53.712 54.000 0.101 0.000 0.842 266 D CB 1.149 42.005 40.800 0.093 0.000 1.361 266 D HN 0.491 nan 8.370 nan 0.000 0.484 267 Y N 2.058 122.361 120.300 0.005 0.000 2.316 267 Y HA 0.414 4.938 4.550 -0.044 0.000 0.331 267 Y C -0.273 175.620 175.900 -0.011 0.000 1.083 267 Y CA -0.050 58.041 58.100 -0.015 0.000 1.206 267 Y CB 0.607 39.039 38.460 -0.046 0.000 1.195 267 Y HN 0.183 nan 8.280 nan 0.000 0.497 268 R N 5.205 125.335 120.500 -0.616 0.000 2.750 268 R HA 0.658 4.971 4.340 -0.045 0.000 0.281 268 R C -2.128 173.860 176.300 -0.521 0.000 0.972 268 R CA -1.227 54.651 56.100 -0.371 0.000 0.912 268 R CB 1.954 32.281 30.300 0.045 0.000 1.187 268 R HN 0.693 nan 8.270 nan 0.000 0.464 269 L N 1.033 122.151 121.223 -0.175 0.000 2.439 269 L HA 0.422 4.735 4.340 -0.045 0.000 0.270 269 L C -0.625 176.310 176.870 0.108 0.000 0.972 269 L CA 0.413 55.239 54.840 -0.024 0.000 0.836 269 L CB 2.357 44.464 42.059 0.081 0.000 1.255 269 L HN 0.615 nan 8.230 nan 0.000 0.404 270 S N 1.586 117.348 115.700 0.102 0.000 2.628 270 S HA 0.257 4.700 4.470 -0.045 0.000 0.246 270 S C -0.093 174.575 174.600 0.114 0.000 1.062 270 S CA -0.219 58.050 58.200 0.115 0.000 1.028 270 S CB 0.295 63.553 63.200 0.096 0.000 0.985 270 S HN 0.735 nan 8.310 nan 0.000 0.551 271 E N 1.958 122.223 120.200 0.109 0.000 2.415 271 E HA 0.077 4.400 4.350 -0.045 0.000 0.263 271 E C 0.705 177.372 176.600 0.112 0.000 0.995 271 E CA -0.151 56.311 56.400 0.102 0.000 0.915 271 E CB 0.415 30.170 29.700 0.091 0.000 0.951 271 E HN 0.094 nan 8.360 nan 0.000 0.449 272 I N 3.216 123.850 120.570 0.106 0.000 2.163 272 I HA -0.292 3.850 4.170 -0.045 0.000 0.243 272 I C 2.111 178.309 176.117 0.134 0.000 1.085 272 I CA 1.642 63.013 61.300 0.118 0.000 1.347 272 I CB -0.686 37.372 38.000 0.096 0.000 1.044 272 I HN 0.606 nan 8.210 nan 0.000 0.408 273 K N 0.310 120.773 120.400 0.106 0.000 1.984 273 K HA -0.125 4.168 4.320 -0.045 0.000 0.209 273 K C -0.111 176.577 176.600 0.146 0.000 1.046 273 K CA 1.405 57.755 56.287 0.106 0.000 0.934 273 K CB -1.095 31.447 32.500 0.069 0.000 0.717 273 K HN 0.201 nan 8.250 nan 0.000 0.438 274 P HA -0.167 nan 4.420 nan 0.000 0.216 274 P C 1.325 178.736 177.300 0.185 0.000 1.150 274 P CA 0.881 64.061 63.100 0.133 0.000 0.837 274 P CB 0.056 31.808 31.700 0.086 0.000 0.786 275 L N -1.009 120.325 121.223 0.185 0.000 2.046 275 L HA -0.176 4.137 4.340 -0.045 0.000 0.208 275 L C 2.473 179.473 176.870 0.217 0.000 1.077 275 L CA 1.912 56.884 54.840 0.221 0.000 0.747 275 L CB -1.504 40.675 42.059 0.201 0.000 0.896 275 L HN 0.086 nan 8.230 nan 0.000 0.432 276 H N -0.525 118.615 119.070 0.116 0.000 2.321 276 H HA -0.213 4.316 4.556 -0.045 0.000 0.300 276 H C 2.054 177.423 175.328 0.068 0.000 1.087 276 H CA 2.100 58.196 56.048 0.081 0.000 1.319 276 H CB -0.061 29.741 29.762 0.066 0.000 1.379 276 H HN 0.575 nan 8.280 nan 0.000 0.501 277 N N -0.373 118.448 118.700 0.202 0.000 2.084 277 N HA -0.201 4.512 4.740 -0.045 0.000 0.190 277 N C 2.077 177.628 175.510 0.069 0.000 1.030 277 N CA 1.584 54.715 53.050 0.134 0.000 0.849 277 N CB -0.507 38.083 38.487 0.171 0.000 1.012 277 N HN 0.236 nan 8.380 nan 0.000 0.423 278 F N 1.080 121.018 119.950 -0.020 0.000 2.075 278 F HA -0.016 4.484 4.527 -0.046 0.000 0.297 278 F C 1.780 177.507 175.800 -0.122 0.000 1.113 278 F CA 1.326 59.291 58.000 -0.058 0.000 1.218 278 F CB -0.460 38.496 39.000 -0.075 0.000 0.984 278 F HN 0.077 nan 8.300 nan 0.000 0.472 279 L N -0.428 120.628 121.223 -0.279 0.000 2.201 279 L HA -0.189 4.124 4.340 -0.045 0.000 0.212 279 L C 2.251 178.910 176.870 -0.351 0.000 1.105 279 L CA 1.498 56.101 54.840 -0.395 0.000 0.775 279 L CB -1.087 40.882 42.059 -0.151 0.000 0.913 279 L HN 0.193 nan 8.230 nan 0.000 0.440 280 T N -0.833 113.529 114.554 -0.320 0.000 2.746 280 T HA -0.207 4.116 4.350 -0.045 0.000 0.267 280 T C 1.879 176.443 174.700 -0.227 0.000 1.039 280 T CA 1.245 63.176 62.100 -0.281 0.000 1.142 280 T CB -0.112 68.591 68.868 -0.274 0.000 0.866 280 T HN 0.422 nan 8.240 nan 0.000 0.444 281 Q N -0.030 119.641 119.800 -0.216 0.000 2.172 281 Q HA 0.055 4.367 4.340 -0.045 0.000 0.200 281 Q C 2.263 178.165 176.000 -0.163 0.000 0.964 281 Q CA 0.791 56.511 55.803 -0.139 0.000 0.855 281 Q CB -0.220 28.483 28.738 -0.060 0.000 0.918 281 Q HN 0.321 nan 8.270 nan 0.000 0.444 282 L N 1.227 122.233 121.223 -0.361 0.000 2.095 282 L HA -0.155 4.158 4.340 -0.045 0.000 0.204 282 L C 2.277 179.046 176.870 -0.169 0.000 1.080 282 L CA 1.770 56.431 54.840 -0.298 0.000 0.759 282 L CB -0.391 41.246 42.059 -0.702 0.000 0.914 282 L HN 0.143 nan 8.230 nan 0.000 0.439 283 Q N -0.232 119.426 119.800 -0.236 0.000 2.234 283 Q HA -0.099 4.214 4.340 -0.045 0.000 0.206 283 Q C -0.771 175.097 176.000 -0.220 0.000 0.980 283 Q CA 1.660 57.357 55.803 -0.176 0.000 0.869 283 Q CB -2.421 26.221 28.738 -0.161 0.000 0.912 283 Q HN 0.303 nan 8.270 nan 0.000 0.436 284 P HA -0.119 nan 4.420 nan 0.000 0.219 284 P C 0.130 177.105 177.300 -0.542 0.000 1.146 284 P CA 1.113 63.862 63.100 -0.584 0.000 0.808 284 P CB -0.095 31.021 31.700 -0.973 0.000 0.779 285 F N -2.358 117.582 119.950 -0.017 0.000 2.721 285 F HA 0.196 4.697 4.527 -0.043 0.000 0.301 285 F C 1.168 177.025 175.800 0.095 0.000 1.096 285 F CA -0.362 57.655 58.000 0.029 0.000 1.308 285 F CB -0.749 38.283 39.000 0.053 0.000 1.086 285 F HN -0.241 nan 8.300 nan 0.000 0.587 286 L N 0.845 122.183 121.223 0.192 0.000 2.417 286 L HA 0.202 4.514 4.340 -0.045 0.000 0.268 286 L C 1.147 178.128 176.870 0.186 0.000 1.158 286 L CA 0.095 55.077 54.840 0.235 0.000 0.819 286 L CB 1.026 43.179 42.059 0.156 0.000 1.112 286 L HN 0.057 nan 8.230 nan 0.000 0.458 287 K N 1.859 122.422 120.400 0.272 0.000 2.424 287 K HA 0.234 4.527 4.320 -0.045 0.000 0.198 287 K C 1.427 178.236 176.600 0.348 0.000 1.190 287 K CA 0.232 56.682 56.287 0.271 0.000 0.935 287 K CB 0.496 33.170 32.500 0.290 0.000 1.087 287 K HN 0.487 nan 8.250 nan 0.000 0.524 288 L N 0.518 121.924 121.223 0.306 0.000 2.357 288 L HA 0.110 4.423 4.340 -0.045 0.000 0.211 288 L C 1.131 178.109 176.870 0.181 0.000 1.075 288 L CA 0.793 55.780 54.840 0.245 0.000 0.830 288 L CB 0.166 42.295 42.059 0.117 0.000 0.996 288 L HN -0.031 nan 8.230 nan 0.000 0.467 289 K N -0.371 120.126 120.400 0.162 0.000 2.537 289 K HA 0.099 4.392 4.320 -0.045 0.000 0.206 289 K C 1.295 177.955 176.600 0.100 0.000 1.041 289 K CA -0.144 56.218 56.287 0.126 0.000 1.090 289 K CB 0.763 33.343 32.500 0.134 0.000 0.833 289 K HN 0.124 nan 8.250 nan 0.000 0.493 290 Q N 1.577 121.431 119.800 0.090 0.000 2.079 290 Q HA -0.152 4.160 4.340 -0.045 0.000 0.200 290 Q C 1.292 177.298 176.000 0.010 0.000 0.974 290 Q CA 1.641 57.467 55.803 0.038 0.000 0.840 290 Q CB 0.242 28.995 28.738 0.025 0.000 0.898 290 Q HN 0.141 nan 8.270 nan 0.000 0.430 291 K N -0.082 120.328 120.400 0.016 0.000 2.097 291 K HA -0.202 4.091 4.320 -0.045 0.000 0.206 291 K C 2.149 178.748 176.600 -0.001 0.000 1.049 291 K CA 1.687 57.969 56.287 -0.008 0.000 0.933 291 K CB 0.053 32.551 32.500 -0.004 0.000 0.717 291 K HN 0.173 nan 8.250 nan 0.000 0.442 292 Q N 0.010 119.828 119.800 0.031 0.000 2.050 292 Q HA -0.124 4.189 4.340 -0.045 0.000 0.202 292 Q C 2.095 178.120 176.000 0.042 0.000 0.980 292 Q CA 1.849 57.679 55.803 0.046 0.000 0.840 292 Q CB -0.268 28.515 28.738 0.075 0.000 0.898 292 Q HN 0.372 nan 8.270 nan 0.000 0.424 293 A N 0.862 123.704 122.820 0.036 0.000 1.877 293 A HA -0.266 4.027 4.320 -0.045 0.000 0.216 293 A C 1.745 179.314 177.584 -0.024 0.000 1.186 293 A CA 1.922 53.967 52.037 0.014 0.000 0.620 293 A CB -0.860 18.130 19.000 -0.017 0.000 0.822 293 A HN 0.483 nan 8.150 nan 0.000 0.443 294 N N -0.165 118.507 118.700 -0.047 0.000 2.120 294 N HA -0.093 4.620 4.740 -0.045 0.000 0.188 294 N C 1.609 177.073 175.510 -0.077 0.000 1.024 294 N CA 1.339 54.344 53.050 -0.074 0.000 0.852 294 N CB -0.321 38.111 38.487 -0.091 0.000 1.003 294 N HN 0.445 nan 8.380 nan 0.000 0.424 295 L N 0.308 121.492 121.223 -0.066 0.000 2.046 295 L HA -0.151 4.162 4.340 -0.045 0.000 0.208 295 L C 2.136 179.014 176.870 0.014 0.000 1.077 295 L CA 0.794 55.592 54.840 -0.071 0.000 0.747 295 L CB -0.409 41.629 42.059 -0.036 0.000 0.896 295 L HN 0.090 nan 8.230 nan 0.000 0.432 296 V N 0.031 119.972 119.914 0.045 0.000 2.407 296 V HA -0.277 3.816 4.120 -0.045 0.000 0.248 296 V C 2.356 178.507 176.094 0.096 0.000 1.055 296 V CA 1.577 63.930 62.300 0.089 0.000 1.049 296 V CB -0.311 31.573 31.823 0.102 0.000 0.662 296 V HN 0.337 nan 8.190 nan 0.000 0.455 297 L N -0.228 121.024 121.223 0.049 0.000 2.027 297 L HA -0.190 4.123 4.340 -0.045 0.000 0.206 297 L C 2.570 179.509 176.870 0.115 0.000 1.074 297 L CA 1.893 56.777 54.840 0.074 0.000 0.745 297 L CB -0.641 41.392 42.059 -0.042 0.000 0.898 297 L HN 0.268 nan 8.230 nan 0.000 0.433 298 K N 0.676 121.094 120.400 0.031 0.000 2.147 298 K HA -0.174 4.119 4.320 -0.045 0.000 0.205 298 K C 2.043 178.749 176.600 0.176 0.000 1.049 298 K CA 1.264 57.551 56.287 -0.000 0.000 0.936 298 K CB -0.018 32.331 32.500 -0.250 0.000 0.722 298 K HN 0.267 nan 8.250 nan 0.000 0.446 299 I N 0.709 121.417 120.570 0.231 0.000 2.233 299 I HA -0.258 3.885 4.170 -0.045 0.000 0.243 299 I C 2.213 178.460 176.117 0.217 0.000 1.093 299 I CA 0.937 62.431 61.300 0.324 0.000 1.380 299 I CB -0.158 37.995 38.000 0.256 0.000 1.067 299 I HN 0.144 nan 8.210 nan 0.000 0.413 300 I N 0.883 121.563 120.570 0.184 0.000 2.151 300 I HA -0.324 3.819 4.170 -0.045 0.000 0.243 300 I C 2.333 178.525 176.117 0.124 0.000 1.080 300 I CA 1.705 63.099 61.300 0.158 0.000 1.339 300 I CB -0.462 37.660 38.000 0.202 0.000 1.039 300 I HN 0.268 nan 8.210 nan 0.000 0.409 301 E N 0.172 120.455 120.200 0.138 0.000 2.204 301 E HA -0.223 4.100 4.350 -0.045 0.000 0.195 301 E C 1.655 178.321 176.600 0.111 0.000 0.990 301 E CA 0.772 57.228 56.400 0.094 0.000 0.821 301 E CB 0.004 29.767 29.700 0.105 0.000 0.750 301 E HN 0.471 nan 8.360 nan 0.000 0.477 302 Q N -0.121 119.777 119.800 0.163 0.000 2.247 302 Q HA 0.142 4.455 4.340 -0.045 0.000 0.204 302 Q C 1.879 177.945 176.000 0.109 0.000 0.872 302 Q CA 0.005 55.902 55.803 0.156 0.000 0.951 302 Q CB 0.502 29.389 28.738 0.248 0.000 1.099 302 Q HN 0.371 nan 8.270 nan 0.000 0.501 303 L N 0.939 122.225 121.223 0.105 0.000 2.012 303 L HA -0.184 4.129 4.340 -0.045 0.000 0.210 303 L C -0.574 176.357 176.870 0.101 0.000 1.073 303 L CA 1.649 56.550 54.840 0.101 0.000 0.748 303 L CB -1.629 40.488 42.059 0.097 0.000 0.891 303 L HN 0.137 nan 8.230 nan 0.000 0.431 304 P HA -0.170 nan 4.420 nan 0.000 0.215 304 P C 1.714 179.064 177.300 0.083 0.000 1.163 304 P CA 1.760 64.903 63.100 0.071 0.000 0.894 304 P CB -0.001 31.731 31.700 0.053 0.000 0.791 305 S N -0.418 115.330 115.700 0.080 0.000 2.399 305 S HA -0.120 4.323 4.470 -0.045 0.000 0.231 305 S C 2.077 176.737 174.600 0.101 0.000 1.022 305 S CA 1.328 59.575 58.200 0.078 0.000 0.983 305 S CB -1.094 62.145 63.200 0.066 0.000 0.803 305 S HN 0.178 nan 8.310 nan 0.000 0.480 306 A N 1.630 124.519 122.820 0.116 0.000 1.968 306 A HA 0.002 4.295 4.320 -0.045 0.000 0.217 306 A C 1.950 179.755 177.584 0.369 0.000 1.169 306 A CA 1.136 53.280 52.037 0.179 0.000 0.638 306 A CB -0.295 18.774 19.000 0.114 0.000 0.812 306 A HN 0.423 nan 8.150 nan 0.000 0.446 307 K N -0.567 120.000 120.400 0.279 0.000 2.487 307 K HA 0.170 4.463 4.320 -0.045 0.000 0.192 307 K C 1.759 178.471 176.600 0.187 0.000 1.027 307 K CA 0.858 57.295 56.287 0.250 0.000 1.054 307 K CB 0.174 32.754 32.500 0.132 0.000 0.824 307 K HN 0.592 nan 8.250 nan 0.000 0.510 308 E N 0.461 120.788 120.200 0.213 0.000 2.330 308 E HA 0.093 4.416 4.350 -0.045 0.000 0.200 308 E C 0.562 177.309 176.600 0.244 0.000 0.922 308 E CA 0.191 56.691 56.400 0.165 0.000 0.935 308 E CB 0.767 30.526 29.700 0.099 0.000 0.917 308 E HN 0.105 nan 8.360 nan 0.000 0.491 309 S N -0.207 115.639 115.700 0.242 0.000 2.532 309 S HA 0.506 4.949 4.470 -0.045 0.000 0.301 309 S C -2.252 172.324 174.600 -0.040 0.000 1.083 309 S CA -1.495 56.784 58.200 0.132 0.000 1.025 309 S CB 1.977 65.208 63.200 0.053 0.000 1.056 309 S HN 0.004 nan 8.310 nan 0.000 0.494 310 P HA 0.147 nan 4.420 nan 0.000 0.226 310 P C 0.383 177.480 177.300 -0.338 0.000 1.161 310 P CA 0.509 63.198 63.100 -0.686 0.000 0.804 310 P CB 0.201 31.626 31.700 -0.457 0.000 0.829 311 D N -0.322 119.971 120.400 -0.177 0.000 2.213 311 D HA -0.053 4.560 4.640 -0.045 0.000 0.205 311 D C 2.126 178.347 176.300 -0.133 0.000 0.961 311 D CA 1.161 55.084 54.000 -0.128 0.000 0.853 311 D CB -0.005 40.745 40.800 -0.083 0.000 0.967 311 D HN 0.177 nan 8.370 nan 0.000 0.496 312 K N 0.601 120.935 120.400 -0.109 0.000 2.243 312 K HA -0.036 4.257 4.320 -0.045 0.000 0.201 312 K C 1.734 178.232 176.600 -0.169 0.000 1.051 312 K CA 0.277 56.484 56.287 -0.134 0.000 0.970 312 K CB -1.081 31.384 32.500 -0.059 0.000 0.755 312 K HN 0.124 nan 8.250 nan 0.000 0.465 313 F N 0.776 120.577 119.950 -0.248 0.000 2.113 313 F HA -0.047 4.453 4.527 -0.045 0.000 0.297 313 F C 1.983 177.626 175.800 -0.262 0.000 1.103 313 F CA 1.405 59.272 58.000 -0.223 0.000 1.248 313 F CB -0.141 38.691 39.000 -0.279 0.000 0.999 313 F HN 0.123 nan 8.300 nan 0.000 0.475 314 L N 0.987 122.121 121.223 -0.148 0.000 2.012 314 L HA -0.212 4.101 4.340 -0.045 0.000 0.210 314 L C 2.392 179.062 176.870 -0.334 0.000 1.073 314 L CA 2.364 57.079 54.840 -0.210 0.000 0.748 314 L CB -1.190 40.786 42.059 -0.138 0.000 0.891 314 L HN 0.397 nan 8.230 nan 0.000 0.431 315 E N -1.004 118.975 120.200 -0.368 0.000 2.118 315 E HA -0.209 4.114 4.350 -0.045 0.000 0.195 315 E C 1.985 178.016 176.600 -0.949 0.000 0.992 315 E CA 1.764 57.856 56.400 -0.512 0.000 0.804 315 E CB -0.044 29.386 29.700 -0.450 0.000 0.741 315 E HN 0.425 nan 8.360 nan 0.000 0.458 316 V N 0.327 119.675 119.914 -0.944 0.000 2.548 316 V HA -0.254 3.839 4.120 -0.045 0.000 0.249 316 V C 2.397 178.155 176.094 -0.559 0.000 1.055 316 V CA 1.369 63.079 62.300 -0.983 0.000 1.065 316 V CB -0.298 31.134 31.823 -0.652 0.000 0.681 316 V HN 0.536 nan 8.190 nan 0.000 0.462 317 C N 0.694 119.676 119.300 -0.530 0.000 2.432 317 C HA -0.118 4.315 4.460 -0.045 0.000 0.280 317 C C 3.058 177.932 174.990 -0.193 0.000 1.353 317 C CA 1.573 60.382 59.018 -0.348 0.000 1.766 317 C CB -1.311 26.215 27.740 -0.357 0.000 1.924 317 C HN 0.772 nan 8.230 nan 0.000 0.509 318 T N -2.713 111.710 114.554 -0.218 0.000 3.023 318 T HA -0.098 4.225 4.350 -0.045 0.000 0.266 318 T C 1.420 176.203 174.700 0.138 0.000 1.093 318 T CA 0.810 62.876 62.100 -0.057 0.000 1.129 318 T CB -0.290 68.546 68.868 -0.053 0.000 0.899 318 T HN 0.573 nan 8.240 nan 0.000 0.491 319 W N 1.280 122.541 121.300 -0.064 0.000 2.476 319 W HA 0.232 4.865 4.660 -0.045 0.000 0.281 319 W C 2.336 178.833 176.519 -0.037 0.000 1.230 319 W CA -0.801 56.518 57.345 -0.044 0.000 1.287 319 W CB -1.231 28.204 29.460 -0.042 0.000 1.108 319 W HN 0.157 nan 8.180 nan 0.000 0.567 320 V N 0.880 120.884 119.914 0.149 0.000 2.295 320 V HA -0.289 3.804 4.120 -0.045 0.000 0.246 320 V C 2.029 178.159 176.094 0.060 0.000 1.049 320 V CA 2.261 64.605 62.300 0.074 0.000 1.024 320 V CB -0.945 30.880 31.823 0.003 0.000 0.648 320 V HN -0.022 nan 8.190 nan 0.000 0.447 321 D N -0.129 120.298 120.400 0.044 0.000 2.133 321 D HA -0.210 4.403 4.640 -0.045 0.000 0.195 321 D C 2.338 178.669 176.300 0.052 0.000 0.997 321 D CA 1.396 55.417 54.000 0.036 0.000 0.840 321 D CB -0.286 40.529 40.800 0.024 0.000 0.947 321 D HN 0.556 nan 8.370 nan 0.000 0.452 322 Q N -0.038 119.809 119.800 0.077 0.000 2.084 322 Q HA -0.076 4.237 4.340 -0.045 0.000 0.202 322 Q C 2.515 178.546 176.000 0.052 0.000 0.978 322 Q CA 0.718 56.560 55.803 0.065 0.000 0.844 322 Q CB -0.015 28.768 28.738 0.075 0.000 0.898 322 Q HN 0.357 nan 8.270 nan 0.000 0.426 323 I N 0.685 121.292 120.570 0.062 0.000 2.179 323 I HA -0.296 3.847 4.170 -0.045 0.000 0.242 323 I C 2.450 178.596 176.117 0.050 0.000 1.088 323 I CA 1.045 62.379 61.300 0.057 0.000 1.357 323 I CB -0.449 37.592 38.000 0.069 0.000 1.051 323 I HN 0.177 nan 8.210 nan 0.000 0.409 324 A N 0.720 123.567 122.820 0.046 0.000 1.933 324 A HA -0.178 4.115 4.320 -0.045 0.000 0.218 324 A C 2.525 180.129 177.584 0.033 0.000 1.175 324 A CA 1.854 53.913 52.037 0.037 0.000 0.628 324 A CB -0.820 18.199 19.000 0.031 0.000 0.814 324 A HN 0.454 nan 8.150 nan 0.000 0.444 325 A N -0.546 122.295 122.820 0.034 0.000 1.972 325 A HA -0.002 4.291 4.320 -0.045 0.000 0.219 325 A C 2.120 179.724 177.584 0.034 0.000 1.169 325 A CA 1.506 53.561 52.037 0.031 0.000 0.635 325 A CB -0.470 18.549 19.000 0.031 0.000 0.810 325 A HN 0.484 nan 8.150 nan 0.000 0.446 326 L N -0.553 120.693 121.223 0.039 0.000 2.162 326 L HA -0.010 4.303 4.340 -0.045 0.000 0.205 326 L C 0.549 177.447 176.870 0.046 0.000 1.086 326 L CA -0.108 54.759 54.840 0.045 0.000 0.778 326 L CB -0.552 41.535 42.059 0.046 0.000 0.928 326 L HN 0.256 nan 8.230 nan 0.000 0.446 327 N N 0.561 119.286 118.700 0.041 0.000 2.340 327 N HA -0.037 4.676 4.740 -0.045 0.000 0.236 327 N C -0.247 175.277 175.510 0.023 0.000 1.296 327 N CA 0.167 53.237 53.050 0.033 0.000 0.896 327 N CB 0.170 38.676 38.487 0.032 0.000 1.127 327 N HN -0.030 nan 8.380 nan 0.000 0.442 328 D N -0.307 120.100 120.400 0.011 0.000 2.688 328 D HA -0.010 4.603 4.640 -0.045 0.000 0.228 328 D C -0.021 176.280 176.300 0.003 0.000 1.116 328 D CA 0.185 54.187 54.000 0.004 0.000 1.023 328 D CB -0.563 40.231 40.800 -0.011 0.000 1.100 328 D HN 0.218 nan 8.370 nan 0.000 0.487 329 S N 0.711 116.417 115.700 0.010 0.000 2.548 329 S HA 0.164 4.606 4.470 -0.045 0.000 0.277 329 S C 1.029 175.632 174.600 0.006 0.000 1.315 329 S CA -0.075 58.131 58.200 0.009 0.000 1.050 329 S CB 1.049 64.258 63.200 0.015 0.000 0.918 329 S HN 0.230 nan 8.310 nan 0.000 0.497 330 K N 1.588 121.989 120.400 0.003 0.000 2.550 330 K HA 0.105 4.397 4.320 -0.045 0.000 0.205 330 K C 0.746 177.348 176.600 0.002 0.000 1.429 330 K CA 0.464 56.752 56.287 0.001 0.000 0.997 330 K CB 0.559 33.057 32.500 -0.004 0.000 1.328 330 K HN 0.718 nan 8.250 nan 0.000 0.546 331 T N -0.891 113.664 114.554 0.003 0.000 3.296 331 T HA 0.279 4.602 4.350 -0.045 0.000 0.285 331 T C -0.053 174.652 174.700 0.008 0.000 1.014 331 T CA -0.560 61.542 62.100 0.004 0.000 0.920 331 T CB 0.098 68.967 68.868 0.001 0.000 1.143 331 T HN -0.079 nan 8.240 nan 0.000 0.522 332 R N 0.720 121.226 120.500 0.010 0.000 2.442 332 R HA 0.523 4.836 4.340 -0.045 0.000 0.291 332 R C 1.145 177.455 176.300 0.016 0.000 1.069 332 R CA 0.532 56.640 56.100 0.014 0.000 1.022 332 R CB 0.539 30.848 30.300 0.015 0.000 0.976 332 R HN 0.402 nan 8.270 nan 0.000 0.443 333 K N 2.082 122.495 120.400 0.021 0.000 2.273 333 K HA 0.090 4.383 4.320 -0.045 0.000 0.206 333 K C 0.548 177.165 176.600 0.030 0.000 1.072 333 K CA 0.936 57.238 56.287 0.024 0.000 0.953 333 K CB -0.192 32.324 32.500 0.027 0.000 1.043 333 K HN 0.627 nan 8.250 nan 0.000 0.477 334 T N 2.905 117.482 114.554 0.038 0.000 2.727 334 T HA 0.382 4.705 4.350 -0.045 0.000 0.298 334 T C 0.244 174.951 174.700 0.013 0.000 0.942 334 T CA 0.115 62.241 62.100 0.044 0.000 0.997 334 T CB 0.806 69.727 68.868 0.089 0.000 0.917 334 T HN 0.668 nan 8.240 nan 0.000 0.487 335 T N -0.611 113.939 114.554 -0.006 0.000 2.876 335 T HA 0.399 4.722 4.350 -0.045 0.000 0.277 335 T C 1.834 176.495 174.700 -0.065 0.000 0.997 335 T CA -0.163 61.922 62.100 -0.025 0.000 0.966 335 T CB 0.996 69.855 68.868 -0.014 0.000 1.312 335 T HN 0.346 nan 8.240 nan 0.000 0.598 336 S N -0.431 115.226 115.700 -0.072 0.000 2.428 336 S HA -0.062 4.380 4.470 -0.045 0.000 0.230 336 S C 1.633 176.183 174.600 -0.082 0.000 1.014 336 S CA 0.449 58.586 58.200 -0.106 0.000 0.957 336 S CB -0.640 62.493 63.200 -0.110 0.000 0.784 336 S HN 0.661 nan 8.310 nan 0.000 0.499 337 E N 1.755 121.925 120.200 -0.050 0.000 2.110 337 E HA -0.080 4.243 4.350 -0.045 0.000 0.193 337 E C 2.174 178.758 176.600 -0.026 0.000 0.988 337 E CA 1.639 58.020 56.400 -0.032 0.000 0.804 337 E CB -1.032 28.658 29.700 -0.016 0.000 0.745 337 E HN 0.698 nan 8.360 nan 0.000 0.458 338 T N 1.055 115.592 114.554 -0.028 0.000 2.708 338 T HA -0.113 4.210 4.350 -0.045 0.000 0.266 338 T C 2.162 176.848 174.700 -0.024 0.000 1.037 338 T CA 1.434 63.531 62.100 -0.004 0.000 1.146 338 T CB -0.398 68.480 68.868 0.017 0.000 0.865 338 T HN -0.007 nan 8.240 nan 0.000 0.435 339 V N 1.617 121.446 119.914 -0.142 0.000 2.490 339 V HA -0.148 3.945 4.120 -0.045 0.000 0.250 339 V C 2.485 178.556 176.094 -0.038 0.000 1.061 339 V CA 1.495 63.682 62.300 -0.188 0.000 1.064 339 V CB -0.746 30.931 31.823 -0.245 0.000 0.670 339 V HN 0.377 nan 8.190 nan 0.000 0.461 340 R N 0.732 121.208 120.500 -0.039 0.000 2.341 340 R HA -0.050 4.263 4.340 -0.045 0.000 0.213 340 R C 1.673 177.974 176.300 0.001 0.000 1.082 340 R CA 0.926 57.012 56.100 -0.023 0.000 1.017 340 R CB -0.257 30.026 30.300 -0.029 0.000 0.860 340 R HN 0.503 nan 8.270 nan 0.000 0.473 341 A N 0.415 123.249 122.820 0.024 0.000 2.268 341 A HA 0.046 4.339 4.320 -0.045 0.000 0.221 341 A C 1.372 178.991 177.584 0.058 0.000 1.287 341 A CA 0.127 52.189 52.037 0.042 0.000 0.902 341 A CB 0.044 19.079 19.000 0.058 0.000 0.877 341 A HN 0.237 nan 8.150 nan 0.000 0.487 342 V N -0.386 119.555 119.914 0.046 0.000 3.623 342 V HA 0.068 4.161 4.120 -0.045 0.000 0.271 342 V C 1.386 177.492 176.094 0.020 0.000 1.248 342 V CA 0.641 62.969 62.300 0.046 0.000 1.156 342 V CB -0.480 31.351 31.823 0.014 0.000 0.870 342 V HN 0.676 nan 8.190 nan 0.000 0.453 343 L N 0.244 121.475 121.223 0.012 0.000 2.737 343 L HA 0.057 4.369 4.340 -0.045 0.000 0.246 343 L C 1.104 177.980 176.870 0.011 0.000 1.153 343 L CA 0.328 55.171 54.840 0.005 0.000 0.920 343 L CB -0.519 41.541 42.059 0.001 0.000 1.090 343 L HN 0.392 nan 8.230 nan 0.000 0.430 344 D N -1.713 118.699 120.400 0.020 0.000 3.194 344 D HA 0.013 4.626 4.640 -0.045 0.000 0.290 344 D C 1.269 177.582 176.300 0.022 0.000 1.280 344 D CA 0.213 54.224 54.000 0.019 0.000 1.058 344 D CB -0.132 40.681 40.800 0.021 0.000 1.241 344 D HN 0.045 nan 8.370 nan 0.000 0.421 345 S N 0.000 115.720 115.700 0.033 0.000 2.498 345 S HA 0.000 4.443 4.470 -0.045 0.000 0.327 345 S CA 0.000 58.225 58.200 0.041 0.000 1.107 345 S CB 0.000 63.237 63.200 0.062 0.000 0.593 345 S HN 0.000 nan 8.310 nan 0.000 0.517