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 3fkg_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATcDDGRTTA NAAccILFPI LDDIQENLFD GANcGEEVHE SLRLTFHDAI DATA SEQUENCE GFSPTLGGGG ADGSIIAFDT IETNFPANAG IDEIVSAQKP FVAKHNISAG DATA SEQUENCE DFIQFAGAVG VSNcPGGVRI PFFLGRPDAV AASPDHLVPE PFDSVDSILA DATA SEQUENCE RMGDAGFSPV EVVWLLASHS IAAADKVDPS IPGTPFDSTP EVFDSQFFIE DATA SEQUENCE TQLKGRLFPG TADNKGEAQS PLQGEIRLQS DHLLARDPQT AcEWQSMVNN DATA SEQUENCE QPKIQNRFAA TMSKMALLGQ DKTKLIDcSD VIPTPPALVG AAHLPAGFSL DATA SEQUENCE SDVEQAcAAT PFPALTADP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.607 177.584 0.039 0.000 1.274 1 A CA 0.000 52.058 52.037 0.035 0.000 0.836 1 A CB 0.000 19.025 19.000 0.042 0.000 0.831 2 T N 1.286 115.856 114.554 0.027 0.000 2.809 2 T HA 0.542 4.892 4.350 0.001 0.000 0.284 2 T C 0.009 174.718 174.700 0.014 0.000 0.992 2 T CA -0.274 61.832 62.100 0.009 0.000 0.957 2 T CB 0.550 69.415 68.868 -0.005 0.000 0.942 2 T HN 0.864 nan 8.240 nan 0.000 0.439 3 c N 1.787 120.391 118.600 0.007 0.000 2.396 3 c HA 0.237 4.807 4.570 0.001 0.000 0.359 3 c C 2.055 176.143 174.090 -0.003 0.000 1.307 3 c CA -0.580 55.767 56.329 0.030 0.000 2.392 3 c CB 0.293 42.853 42.510 0.083 0.000 2.245 3 c HN 0.857 nan 8.230 nan 0.000 0.615 4 D N 1.053 121.462 120.400 0.015 0.000 2.228 4 D HA -0.128 4.512 4.640 0.001 0.000 0.203 4 D C 1.288 177.579 176.300 -0.016 0.000 0.988 4 D CA 1.718 55.721 54.000 0.005 0.000 0.864 4 D CB -0.291 40.520 40.800 0.019 0.000 0.928 4 D HN 0.781 nan 8.370 nan 0.000 0.469 5 D N -2.024 118.351 120.400 -0.041 0.000 2.398 5 D HA 0.175 4.815 4.640 0.001 0.000 0.210 5 D C 1.484 177.727 176.300 -0.096 0.000 1.094 5 D CA 0.674 54.636 54.000 -0.063 0.000 0.839 5 D CB 0.375 41.134 40.800 -0.068 0.000 0.963 5 D HN 0.197 nan 8.370 nan 0.000 0.506 6 G N 0.474 109.214 108.800 -0.100 0.000 2.232 6 G HA2 -0.274 3.687 3.960 0.001 0.000 0.226 6 G HA3 -0.274 3.687 3.960 0.001 0.000 0.226 6 G C 0.383 175.192 174.900 -0.150 0.000 0.996 6 G CA -0.256 44.785 45.100 -0.099 0.000 0.626 6 G HN 0.401 nan 8.290 nan 0.000 0.509 7 R N 1.643 121.977 120.500 -0.275 0.000 2.679 7 R HA 0.463 4.804 4.340 0.001 0.000 0.268 7 R C 0.728 176.871 176.300 -0.262 0.000 1.044 7 R CA 1.084 56.923 56.100 -0.435 0.000 1.105 7 R CB 0.372 30.036 30.300 -1.060 0.000 0.989 7 R HN 0.465 nan 8.270 nan 0.000 0.447 8 T N -1.700 112.783 114.554 -0.118 0.000 2.932 8 T HA 0.548 4.899 4.350 0.001 0.000 0.289 8 T C -0.167 174.641 174.700 0.181 0.000 1.039 8 T CA -0.770 61.352 62.100 0.036 0.000 1.024 8 T CB 2.262 71.141 68.868 0.019 0.000 1.090 8 T HN 0.523 nan 8.240 nan 0.000 0.496 9 T N -0.809 113.847 114.554 0.169 0.000 2.885 9 T HA 0.579 4.930 4.350 0.001 0.000 0.322 9 T C 1.241 175.988 174.700 0.078 0.000 1.387 9 T CA 0.045 62.238 62.100 0.155 0.000 1.041 9 T CB 1.079 70.060 68.868 0.189 0.000 1.287 9 T HN 0.990 nan 8.240 nan 0.000 0.491 10 A N 3.253 126.100 122.820 0.045 0.000 1.917 10 A HA 0.057 4.378 4.320 0.001 0.000 0.219 10 A C 0.891 178.487 177.584 0.020 0.000 1.182 10 A CA 1.244 53.296 52.037 0.024 0.000 0.633 10 A CB -0.453 18.551 19.000 0.007 0.000 0.819 10 A HN 0.771 nan 8.150 nan 0.000 0.448 11 N N -1.363 117.346 118.700 0.015 0.000 2.372 11 N HA 0.494 5.234 4.740 0.001 0.000 0.285 11 N C 0.590 176.113 175.510 0.021 0.000 1.008 11 N CA 0.462 53.518 53.050 0.011 0.000 0.880 11 N CB 1.857 40.340 38.487 -0.006 0.000 1.239 11 N HN 0.177 nan 8.380 nan 0.000 0.484 12 A N 1.994 124.829 122.820 0.026 0.000 2.015 12 A HA -0.062 4.259 4.320 0.001 0.000 0.219 12 A C 2.000 179.602 177.584 0.029 0.000 1.163 12 A CA 1.757 53.816 52.037 0.037 0.000 0.646 12 A CB -0.393 18.626 19.000 0.031 0.000 0.806 12 A HN 0.722 nan 8.150 nan 0.000 0.448 13 A N -1.037 121.791 122.820 0.013 0.000 2.076 13 A HA -0.179 4.141 4.320 0.001 0.000 0.220 13 A C 2.033 179.609 177.584 -0.015 0.000 1.160 13 A CA 1.607 53.646 52.037 0.003 0.000 0.653 13 A CB -1.182 17.817 19.000 -0.002 0.000 0.801 13 A HN 0.619 nan 8.150 nan 0.000 0.455 14 c N -1.777 116.810 118.600 -0.022 0.000 2.522 14 c HA -0.027 4.544 4.570 0.001 0.000 0.271 14 c C 2.589 176.619 174.090 -0.100 0.000 1.425 14 c CA 0.049 56.332 56.329 -0.077 0.000 1.751 14 c CB -2.110 40.350 42.510 -0.084 0.000 1.775 14 c HN 0.760 nan 8.230 nan 0.000 0.557 15 c N 1.953 120.565 118.600 0.020 0.000 2.422 15 c HA -0.140 4.430 4.570 0.001 0.000 0.279 15 c C 2.452 176.591 174.090 0.082 0.000 1.305 15 c CA 1.359 57.769 56.329 0.135 0.000 1.757 15 c CB -1.399 41.200 42.510 0.148 0.000 1.962 15 c HN 0.783 nan 8.230 nan 0.000 0.499 16 I N -0.520 120.049 120.570 -0.001 0.000 2.850 16 I HA -0.106 4.064 4.170 0.001 0.000 0.266 16 I C 1.826 177.881 176.117 -0.103 0.000 1.257 16 I CA 1.716 63.004 61.300 -0.019 0.000 1.465 16 I CB -0.903 37.083 38.000 -0.024 0.000 1.091 16 I HN 0.238 nan 8.210 nan 0.000 0.467 17 L N -1.136 119.949 121.223 -0.229 0.000 2.341 17 L HA 0.031 4.372 4.340 0.001 0.000 0.214 17 L C 2.170 178.897 176.870 -0.238 0.000 1.115 17 L CA 0.616 55.205 54.840 -0.417 0.000 0.820 17 L CB -0.496 41.158 42.059 -0.675 0.000 0.944 17 L HN 0.158 nan 8.230 nan 0.000 0.452 18 F N 0.743 120.674 119.950 -0.031 0.000 2.102 18 F HA -0.091 4.437 4.527 0.001 0.000 0.298 18 F C -0.209 175.599 175.800 0.014 0.000 1.105 18 F CA 1.269 59.277 58.000 0.014 0.000 1.239 18 F CB -1.911 37.096 39.000 0.012 0.000 0.991 18 F HN 0.090 nan 8.300 nan 0.000 0.474 19 P HA -0.111 nan 4.420 nan 0.000 0.221 19 P C 1.793 179.105 177.300 0.019 0.000 1.150 19 P CA 1.429 64.594 63.100 0.108 0.000 0.800 19 P CB -0.066 31.697 31.700 0.105 0.000 0.787 20 I N -1.382 119.123 120.570 -0.109 0.000 2.233 20 I HA -0.182 3.989 4.170 0.001 0.000 0.243 20 I C 2.247 178.402 176.117 0.064 0.000 1.093 20 I CA 0.834 62.006 61.300 -0.212 0.000 1.380 20 I CB -0.793 37.050 38.000 -0.263 0.000 1.067 20 I HN -0.064 nan 8.210 nan 0.000 0.413 21 L N 1.427 122.758 121.223 0.179 0.000 2.021 21 L HA -0.287 4.054 4.340 0.001 0.000 0.215 21 L C 1.943 178.848 176.870 0.057 0.000 1.074 21 L CA 2.156 57.068 54.840 0.120 0.000 0.760 21 L CB -0.815 41.343 42.059 0.166 0.000 0.889 21 L HN 0.190 nan 8.230 nan 0.000 0.433 22 D N -0.670 119.790 120.400 0.100 0.000 2.117 22 D HA -0.187 4.453 4.640 0.001 0.000 0.197 22 D C 1.876 178.225 176.300 0.082 0.000 0.987 22 D CA 1.406 55.459 54.000 0.088 0.000 0.829 22 D CB -0.335 40.527 40.800 0.102 0.000 0.961 22 D HN 0.489 nan 8.370 nan 0.000 0.460 23 D N 0.700 121.170 120.400 0.116 0.000 2.097 23 D HA -0.116 4.524 4.640 0.001 0.000 0.195 23 D C 2.280 178.643 176.300 0.106 0.000 0.989 23 D CA 0.796 54.917 54.000 0.203 0.000 0.827 23 D CB -0.160 40.874 40.800 0.390 0.000 0.966 23 D HN 0.385 nan 8.370 nan 0.000 0.456 24 I N -1.515 118.998 120.570 -0.096 0.000 2.315 24 I HA -0.163 4.007 4.170 0.001 0.000 0.248 24 I C 1.914 177.816 176.117 -0.359 0.000 1.117 24 I CA 0.863 61.888 61.300 -0.459 0.000 1.404 24 I CB -0.440 37.170 38.000 -0.650 0.000 1.071 24 I HN -0.081 nan 8.210 nan 0.000 0.419 25 Q N 1.316 121.047 119.800 -0.114 0.000 2.124 25 Q HA -0.169 4.172 4.340 0.001 0.000 0.202 25 Q C 2.145 178.165 176.000 0.033 0.000 0.977 25 Q CA 1.635 57.455 55.803 0.029 0.000 0.850 25 Q CB -0.184 28.583 28.738 0.047 0.000 0.901 25 Q HN 0.685 nan 8.270 nan 0.000 0.429 26 E N 0.105 120.319 120.200 0.025 0.000 2.060 26 E HA -0.025 4.326 4.350 0.001 0.000 0.189 26 E C 1.516 178.144 176.600 0.047 0.000 0.974 26 E CA 0.573 57.000 56.400 0.046 0.000 0.808 26 E CB 0.037 29.774 29.700 0.061 0.000 0.768 26 E HN 0.347 nan 8.360 nan 0.000 0.453 27 N N 0.190 118.930 118.700 0.067 0.000 2.356 27 N HA -0.011 4.729 4.740 0.001 0.000 0.178 27 N C 1.636 177.231 175.510 0.143 0.000 1.075 27 N CA 0.199 53.340 53.050 0.153 0.000 0.889 27 N CB 0.564 39.229 38.487 0.296 0.000 0.999 27 N HN 0.069 nan 8.380 nan 0.000 0.464 28 L N -0.912 120.226 121.223 -0.141 0.000 2.362 28 L HA 0.319 4.660 4.340 0.001 0.000 0.204 28 L C 0.498 177.197 176.870 -0.285 0.000 1.060 28 L CA 1.075 55.702 54.840 -0.355 0.000 0.827 28 L CB -0.078 41.407 42.059 -0.958 0.000 1.027 28 L HN -0.174 nan 8.230 nan 0.000 0.474 29 F N 0.497 120.409 119.950 -0.063 0.000 2.641 29 F HA 0.293 4.820 4.527 0.001 0.000 0.302 29 F C 0.266 176.033 175.800 -0.056 0.000 1.098 29 F CA -0.944 57.007 58.000 -0.083 0.000 1.318 29 F CB -0.711 38.217 39.000 -0.119 0.000 1.035 29 F HN 0.052 nan 8.300 nan 0.000 0.551 30 D N 0.231 120.694 120.400 0.104 0.000 2.800 30 D HA -0.149 4.492 4.640 0.001 0.000 0.232 30 D C 1.242 177.576 176.300 0.058 0.000 1.137 30 D CA 1.268 55.307 54.000 0.066 0.000 0.718 30 D CB -1.472 39.358 40.800 0.050 0.000 1.084 30 D HN 0.573 nan 8.370 nan 0.000 0.432 31 G N -0.846 107.992 108.800 0.065 0.000 2.303 31 G HA2 0.137 4.098 3.960 0.001 0.000 0.260 31 G HA3 0.137 4.098 3.960 0.001 0.000 0.260 31 G C 0.712 175.642 174.900 0.049 0.000 1.106 31 G CA 0.807 45.937 45.100 0.050 0.000 0.900 31 G HN 1.749 nan 8.290 nan 0.000 0.495 32 A N -1.700 121.169 122.820 0.082 0.000 2.869 32 A HA -0.190 4.130 4.320 0.001 0.000 0.280 32 A C 0.667 178.246 177.584 -0.007 0.000 1.458 32 A CA 1.476 53.543 52.037 0.049 0.000 0.776 32 A CB -1.772 17.240 19.000 0.020 0.000 1.028 32 A HN 1.391 nan 8.150 nan 0.000 0.547 33 N N -1.188 117.511 118.700 -0.001 0.000 2.489 33 N HA 0.446 5.187 4.740 0.001 0.000 0.284 33 N C 0.099 175.534 175.510 -0.125 0.000 1.158 33 N CA -0.144 52.880 53.050 -0.044 0.000 0.965 33 N CB 1.429 39.905 38.487 -0.018 0.000 1.195 33 N HN 0.690 nan 8.380 nan 0.000 0.506 34 c N 1.721 120.253 118.600 -0.115 0.000 2.694 34 c HA 0.651 5.221 4.570 0.001 0.000 0.517 34 c C 0.946 174.943 174.090 -0.155 0.000 1.184 34 c CA -0.419 55.825 56.329 -0.143 0.000 1.476 34 c CB -2.275 40.203 42.510 -0.053 0.000 1.743 34 c HN 0.678 nan 8.230 nan 0.000 0.612 35 G N 0.684 109.307 108.800 -0.296 0.000 3.008 35 G HA2 0.254 4.215 3.960 0.001 0.000 0.181 35 G HA3 0.254 4.215 3.960 0.001 0.000 0.181 35 G C 0.712 175.144 174.900 -0.780 0.000 1.309 35 G CA 0.214 45.067 45.100 -0.413 0.000 1.009 35 G HN 0.512 nan 8.290 nan 0.000 0.584 36 E N -0.100 119.843 120.200 -0.429 0.000 2.058 36 E HA -0.199 4.151 4.350 0.001 0.000 0.194 36 E C 1.980 178.447 176.600 -0.221 0.000 0.997 36 E CA 1.921 58.132 56.400 -0.314 0.000 0.801 36 E CB -0.107 29.535 29.700 -0.097 0.000 0.746 36 E HN 0.473 nan 8.360 nan 0.000 0.450 37 E N 0.230 120.383 120.200 -0.079 0.000 2.150 37 E HA -0.109 4.241 4.350 0.001 0.000 0.193 37 E C 2.131 178.830 176.600 0.166 0.000 0.985 37 E CA 1.017 57.480 56.400 0.105 0.000 0.814 37 E CB -0.041 29.792 29.700 0.222 0.000 0.752 37 E HN 0.121 nan 8.360 nan 0.000 0.466 38 V N 1.073 120.927 119.914 -0.100 0.000 2.287 38 V HA -0.337 3.784 4.120 0.001 0.000 0.248 38 V C 1.844 177.898 176.094 -0.067 0.000 1.053 38 V CA 2.361 64.465 62.300 -0.328 0.000 1.027 38 V CB -0.715 30.799 31.823 -0.515 0.000 0.646 38 V HN 0.428 nan 8.190 nan 0.000 0.447 39 H N -0.094 118.939 119.070 -0.061 0.000 2.321 39 H HA -0.170 4.386 4.556 0.001 0.000 0.300 39 H C 2.412 177.742 175.328 0.003 0.000 1.087 39 H CA 1.611 57.634 56.048 -0.041 0.000 1.319 39 H CB -0.006 29.715 29.762 -0.068 0.000 1.379 39 H HN 0.505 nan 8.280 nan 0.000 0.501 40 E N 0.633 120.902 120.200 0.116 0.000 2.110 40 E HA -0.117 4.233 4.350 0.001 0.000 0.193 40 E C 2.388 179.050 176.600 0.102 0.000 0.988 40 E CA 1.150 57.603 56.400 0.088 0.000 0.804 40 E CB 0.048 29.788 29.700 0.067 0.000 0.745 40 E HN 0.299 nan 8.360 nan 0.000 0.458 41 S N 0.988 116.766 115.700 0.130 0.000 2.383 41 S HA -0.118 4.353 4.470 0.001 0.000 0.227 41 S C 1.898 176.570 174.600 0.120 0.000 1.026 41 S CA 0.589 58.874 58.200 0.142 0.000 0.981 41 S CB -0.119 63.217 63.200 0.226 0.000 0.818 41 S HN 0.147 nan 8.310 nan 0.000 0.472 42 L N 2.115 123.402 121.223 0.108 0.000 2.056 42 L HA 0.079 4.419 4.340 0.001 0.000 0.207 42 L C 2.284 179.270 176.870 0.193 0.000 1.078 42 L CA 1.607 56.526 54.840 0.132 0.000 0.749 42 L CB -0.494 41.638 42.059 0.121 0.000 0.901 42 L HN 0.109 nan 8.230 nan 0.000 0.433 43 R N -0.735 119.874 120.500 0.182 0.000 2.083 43 R HA -0.219 4.122 4.340 0.001 0.000 0.237 43 R C 2.310 178.746 176.300 0.226 0.000 1.137 43 R CA 2.078 58.309 56.100 0.218 0.000 0.951 43 R CB -0.571 29.781 30.300 0.087 0.000 0.851 43 R HN 0.420 nan 8.270 nan 0.000 0.434 44 L N 1.002 122.310 121.223 0.141 0.000 2.079 44 L HA -0.183 4.158 4.340 0.001 0.000 0.210 44 L C 2.412 179.408 176.870 0.211 0.000 1.081 44 L CA 2.476 57.405 54.840 0.149 0.000 0.752 44 L CB -0.692 41.442 42.059 0.125 0.000 0.896 44 L HN 0.432 nan 8.230 nan 0.000 0.433 45 T N -3.478 111.205 114.554 0.215 0.000 2.788 45 T HA -0.265 4.086 4.350 0.001 0.000 0.268 45 T C 1.823 176.687 174.700 0.274 0.000 1.044 45 T CA 1.508 63.734 62.100 0.211 0.000 1.139 45 T CB -0.976 67.995 68.868 0.171 0.000 0.867 45 T HN 0.318 nan 8.240 nan 0.000 0.454 46 F N 2.020 122.077 119.950 0.178 0.000 2.163 46 F HA 0.075 4.603 4.527 0.001 0.000 0.297 46 F C 2.449 178.375 175.800 0.210 0.000 1.094 46 F CA 0.983 59.088 58.000 0.175 0.000 1.290 46 F CB -0.630 38.487 39.000 0.196 0.000 1.017 46 F HN 0.280 nan 8.300 nan 0.000 0.483 47 H N -1.355 117.685 119.070 -0.049 0.000 2.495 47 H HA -0.104 4.452 4.556 0.001 0.000 0.287 47 H C 1.459 176.764 175.328 -0.039 0.000 1.033 47 H CA 1.106 57.071 56.048 -0.139 0.000 1.307 47 H CB -0.001 29.770 29.762 0.016 0.000 1.401 47 H HN 0.328 nan 8.280 nan 0.000 0.555 48 D N 0.834 121.325 120.400 0.152 0.000 2.091 48 D HA -0.070 4.571 4.640 0.001 0.000 0.199 48 D C 2.342 178.701 176.300 0.098 0.000 0.980 48 D CA 1.270 55.349 54.000 0.131 0.000 0.831 48 D CB -0.050 40.842 40.800 0.153 0.000 0.987 48 D HN 0.259 nan 8.370 nan 0.000 0.460 49 A N -0.098 122.776 122.820 0.089 0.000 1.929 49 A HA -0.028 4.293 4.320 0.001 0.000 0.216 49 A C 2.168 179.801 177.584 0.081 0.000 1.176 49 A CA 0.802 52.895 52.037 0.095 0.000 0.628 49 A CB -0.578 18.500 19.000 0.130 0.000 0.816 49 A HN 0.358 nan 8.150 nan 0.000 0.444 50 I N 0.194 120.736 120.570 -0.047 0.000 3.291 50 I HA 0.091 4.261 4.170 0.001 0.000 0.279 50 I C 1.518 177.652 176.117 0.029 0.000 1.294 50 I CA 0.357 61.624 61.300 -0.056 0.000 1.428 50 I CB -0.273 37.446 38.000 -0.468 0.000 1.070 50 I HN 0.164 nan 8.210 nan 0.000 0.478 51 G N 1.129 109.962 108.800 0.054 0.000 2.909 51 G HA2 0.131 4.092 3.960 0.001 0.000 0.269 51 G HA3 0.131 4.092 3.960 0.001 0.000 0.269 51 G C -0.622 174.411 174.900 0.222 0.000 0.726 51 G CA -0.011 45.160 45.100 0.117 0.000 2.082 51 G HN 0.259 nan 8.290 nan 0.000 0.588 52 F N 1.409 121.376 119.950 0.030 0.000 2.722 52 F HA 0.556 5.083 4.527 0.001 0.000 0.336 52 F C -0.820 174.999 175.800 0.031 0.000 1.216 52 F CA -0.986 57.037 58.000 0.037 0.000 1.065 52 F CB 1.849 40.881 39.000 0.053 0.000 1.325 52 F HN 0.138 nan 8.300 nan 0.000 0.524 53 S N 7.278 122.733 115.700 -0.408 0.000 2.668 53 S HA 0.484 4.955 4.470 0.001 0.000 0.277 53 S C -2.419 171.931 174.600 -0.417 0.000 1.170 53 S CA -1.255 56.774 58.200 -0.286 0.000 0.994 53 S CB 1.877 65.006 63.200 -0.119 0.000 1.051 53 S HN 0.408 nan 8.310 nan 0.000 0.484 54 P HA -0.126 nan 4.420 nan 0.000 0.216 54 P C 1.638 178.832 177.300 -0.175 0.000 1.153 54 P CA 1.990 64.927 63.100 -0.272 0.000 0.858 54 P CB -0.087 31.525 31.700 -0.146 0.000 0.789 55 T N -3.385 111.092 114.554 -0.128 0.000 2.851 55 T HA 0.018 4.369 4.350 0.001 0.000 0.262 55 T C 1.772 176.418 174.700 -0.089 0.000 1.043 55 T CA 0.852 62.898 62.100 -0.089 0.000 1.140 55 T CB -1.037 67.794 68.868 -0.062 0.000 0.872 55 T HN 0.022 nan 8.240 nan 0.000 0.446 56 L N 0.517 121.682 121.223 -0.097 0.000 2.416 56 L HA 0.446 4.786 4.340 0.001 0.000 0.216 56 L C 1.652 178.470 176.870 -0.087 0.000 1.098 56 L CA 0.354 55.148 54.840 -0.077 0.000 0.840 56 L CB -0.733 41.292 42.059 -0.057 0.000 0.981 56 L HN 0.740 nan 8.230 nan 0.000 0.462 57 G N -0.378 108.342 108.800 -0.134 0.000 2.526 57 G HA2 0.252 4.213 3.960 0.001 0.000 0.250 57 G HA3 0.252 4.213 3.960 0.001 0.000 0.250 57 G C -0.068 174.770 174.900 -0.104 0.000 1.289 57 G CA -0.429 44.593 45.100 -0.130 0.000 0.947 57 G HN 0.720 nan 8.290 nan 0.000 0.517 58 G N -2.161 106.613 108.800 -0.043 0.000 3.055 58 G HA2 0.496 4.456 3.960 0.001 0.000 0.686 58 G HA3 0.496 4.456 3.960 0.001 0.000 0.686 58 G C 0.873 175.836 174.900 0.104 0.000 1.087 58 G CA 0.857 45.980 45.100 0.038 0.000 0.779 58 G HN 2.408 nan 8.290 nan 0.000 0.599 59 G N 0.505 109.403 108.800 0.163 0.000 3.314 59 G HA2 0.632 4.593 3.960 0.001 0.000 0.238 59 G HA3 0.632 4.593 3.960 0.001 0.000 0.238 59 G C 1.601 176.682 174.900 0.301 0.000 1.184 59 G CA 1.542 46.781 45.100 0.231 0.000 0.806 59 G HN 2.566 nan 8.290 nan 0.000 0.536 60 G N 0.201 109.217 108.800 0.360 0.000 2.531 60 G HA2 0.090 4.050 3.960 0.001 0.000 0.274 60 G HA3 0.090 4.050 3.960 0.001 0.000 0.274 60 G C 0.774 175.755 174.900 0.135 0.000 1.159 60 G CA 0.172 45.406 45.100 0.223 0.000 0.969 60 G HN 1.408 nan 8.290 nan 0.000 0.554 61 A N 1.228 124.092 122.820 0.074 0.000 3.037 61 A HA 0.530 4.851 4.320 0.001 0.000 0.272 61 A C 0.935 178.583 177.584 0.106 0.000 1.723 61 A CA 1.219 53.311 52.037 0.092 0.000 1.413 61 A CB -0.531 18.509 19.000 0.068 0.000 1.112 61 A HN 1.139 nan 8.150 nan 0.000 0.606 62 D N -0.319 120.159 120.400 0.131 0.000 2.520 62 D HA 0.213 4.853 4.640 0.001 0.000 0.223 62 D C 0.981 177.366 176.300 0.142 0.000 1.186 62 D CA 0.538 54.619 54.000 0.135 0.000 0.821 62 D CB -0.438 40.453 40.800 0.152 0.000 1.072 62 D HN 0.895 nan 8.370 nan 0.000 0.518 63 G N 1.028 109.917 108.800 0.148 0.000 2.148 63 G HA2 -0.374 3.587 3.960 0.001 0.000 0.254 63 G HA3 -0.374 3.587 3.960 0.001 0.000 0.254 63 G C 1.209 176.184 174.900 0.124 0.000 0.981 63 G CA 1.045 46.227 45.100 0.138 0.000 0.670 63 G HN 0.713 nan 8.290 nan 0.000 0.528 64 S N -0.479 115.332 115.700 0.184 0.000 2.399 64 S HA 0.033 4.503 4.470 0.001 0.000 0.231 64 S C 2.214 176.945 174.600 0.218 0.000 1.022 64 S CA 1.347 59.723 58.200 0.293 0.000 0.983 64 S CB -0.134 63.275 63.200 0.347 0.000 0.803 64 S HN 0.910 nan 8.310 nan 0.000 0.480 65 I N 0.399 121.059 120.570 0.148 0.000 2.676 65 I HA 0.024 4.195 4.170 0.001 0.000 0.259 65 I C 1.867 178.020 176.117 0.060 0.000 1.194 65 I CA 0.891 62.251 61.300 0.100 0.000 1.473 65 I CB -0.021 38.044 38.000 0.108 0.000 1.096 65 I HN 0.327 nan 8.210 nan 0.000 0.443 66 I N 0.180 120.782 120.570 0.053 0.000 2.385 66 I HA -0.100 4.070 4.170 0.001 0.000 0.244 66 I C 2.675 178.743 176.117 -0.081 0.000 1.089 66 I CA 0.987 62.291 61.300 0.006 0.000 1.410 66 I CB -0.517 37.501 38.000 0.030 0.000 1.117 66 I HN 0.147 nan 8.210 nan 0.000 0.429 67 A N 0.949 123.671 122.820 -0.162 0.000 1.908 67 A HA -0.138 4.183 4.320 0.001 0.000 0.218 67 A C 1.222 178.411 177.584 -0.658 0.000 1.181 67 A CA 1.558 53.325 52.037 -0.450 0.000 0.627 67 A CB -0.707 17.915 19.000 -0.630 0.000 0.818 67 A HN 0.417 nan 8.150 nan 0.000 0.445 68 F N 0.864 120.814 119.950 -0.001 0.000 2.942 68 F HA 0.178 4.706 4.527 0.001 0.000 0.324 68 F C 1.034 176.797 175.800 -0.061 0.000 1.265 68 F CA -0.858 57.128 58.000 -0.023 0.000 1.255 68 F CB 0.265 39.256 39.000 -0.014 0.000 1.048 68 F HN 0.329 nan 8.300 nan 0.000 0.512 69 D N -1.668 118.742 120.400 0.016 0.000 2.144 69 D HA -0.156 4.485 4.640 0.001 0.000 0.200 69 D C 1.725 178.004 176.300 -0.035 0.000 0.978 69 D CA 1.356 55.347 54.000 -0.015 0.000 0.833 69 D CB -0.840 39.947 40.800 -0.021 0.000 0.961 69 D HN 0.193 nan 8.370 nan 0.000 0.470 70 T N 0.866 115.416 114.554 -0.006 0.000 2.737 70 T HA -0.093 4.257 4.350 0.001 0.000 0.269 70 T C 1.855 176.533 174.700 -0.036 0.000 1.040 70 T CA 0.908 63.003 62.100 -0.009 0.000 1.142 70 T CB 0.014 68.893 68.868 0.017 0.000 0.861 70 T HN 0.146 nan 8.240 nan 0.000 0.456 71 I N 1.106 121.650 120.570 -0.043 0.000 2.270 71 I HA 0.017 4.187 4.170 0.001 0.000 0.239 71 I C 2.480 178.300 176.117 -0.496 0.000 1.080 71 I CA 1.187 62.407 61.300 -0.132 0.000 1.383 71 I CB -1.262 36.715 38.000 -0.038 0.000 1.097 71 I HN 0.308 nan 8.210 nan 0.000 0.420 72 E N 0.671 120.550 120.200 -0.534 0.000 2.110 72 E HA -0.191 4.160 4.350 0.001 0.000 0.193 72 E C 1.940 178.141 176.600 -0.665 0.000 0.988 72 E CA 1.960 57.779 56.400 -0.968 0.000 0.804 72 E CB -0.130 29.342 29.700 -0.381 0.000 0.745 72 E HN 0.575 nan 8.360 nan 0.000 0.458 73 T N -0.863 113.518 114.554 -0.287 0.000 3.113 73 T HA 0.007 4.357 4.350 0.001 0.000 0.263 73 T C 1.320 175.981 174.700 -0.064 0.000 1.143 73 T CA 0.484 62.516 62.100 -0.114 0.000 1.090 73 T CB 0.005 68.845 68.868 -0.047 0.000 0.922 73 T HN -0.040 nan 8.240 nan 0.000 0.521 74 N N 0.390 119.025 118.700 -0.109 0.000 2.280 74 N HA 0.179 4.919 4.740 0.001 0.000 0.192 74 N C -0.654 174.962 175.510 0.178 0.000 1.109 74 N CA -0.086 52.980 53.050 0.027 0.000 0.855 74 N CB -0.007 38.500 38.487 0.033 0.000 0.974 74 N HN 0.331 nan 8.380 nan 0.000 0.482 75 F N 1.614 121.582 119.950 0.030 0.000 2.529 75 F HA 0.173 4.700 4.527 0.001 0.000 0.365 75 F C -0.943 174.874 175.800 0.029 0.000 1.102 75 F CA -2.390 55.611 58.000 0.002 0.000 1.271 75 F CB -0.125 38.868 39.000 -0.011 0.000 1.120 75 F HN -0.085 nan 8.300 nan 0.000 0.579 76 P HA -0.207 nan 4.420 nan 0.000 0.216 76 P C 1.278 178.691 177.300 0.189 0.000 1.153 76 P CA 2.401 65.599 63.100 0.163 0.000 0.858 76 P CB 0.094 31.873 31.700 0.133 0.000 0.789 77 A N -1.120 121.805 122.820 0.176 0.000 2.172 77 A HA -0.104 4.216 4.320 0.001 0.000 0.216 77 A C 1.731 179.485 177.584 0.284 0.000 1.154 77 A CA 1.186 53.333 52.037 0.183 0.000 0.701 77 A CB -0.979 18.070 19.000 0.081 0.000 0.789 77 A HN 0.131 nan 8.150 nan 0.000 0.465 78 N N 0.212 119.082 118.700 0.283 0.000 2.235 78 N HA 0.243 4.983 4.740 0.001 0.000 0.209 78 N C 0.283 175.890 175.510 0.163 0.000 1.122 78 N CA 0.559 53.777 53.050 0.280 0.000 0.845 78 N CB 0.157 38.785 38.487 0.234 0.000 1.004 78 N HN 0.408 nan 8.380 nan 0.000 0.499 79 A N -0.148 122.769 122.820 0.162 0.000 2.567 79 A HA 0.406 4.726 4.320 0.001 0.000 0.240 79 A C 1.486 179.122 177.584 0.086 0.000 1.053 79 A CA 0.930 53.038 52.037 0.117 0.000 0.755 79 A CB -0.306 18.770 19.000 0.127 0.000 0.978 79 A HN 0.459 nan 8.150 nan 0.000 0.507 80 G N 1.473 110.309 108.800 0.059 0.000 2.217 80 G HA2 -0.240 3.721 3.960 0.001 0.000 0.246 80 G HA3 -0.240 3.721 3.960 0.001 0.000 0.246 80 G C 0.825 175.736 174.900 0.019 0.000 0.990 80 G CA 0.350 45.473 45.100 0.039 0.000 0.627 80 G HN 0.667 nan 8.290 nan 0.000 0.522 81 I N 2.416 122.993 120.570 0.012 0.000 2.546 81 I HA -0.046 4.124 4.170 0.001 0.000 0.255 81 I C 2.569 178.695 176.117 0.014 0.000 1.163 81 I CA 2.080 63.375 61.300 -0.008 0.000 1.457 81 I CB -0.608 37.383 38.000 -0.016 0.000 1.092 81 I HN 0.452 nan 8.210 nan 0.000 0.434 82 D N 0.891 121.302 120.400 0.018 0.000 2.182 82 D HA -0.287 4.354 4.640 0.001 0.000 0.201 82 D C 1.787 178.099 176.300 0.021 0.000 0.986 82 D CA 1.136 55.146 54.000 0.016 0.000 0.847 82 D CB -0.618 40.190 40.800 0.013 0.000 0.942 82 D HN 0.465 nan 8.370 nan 0.000 0.467 83 E N -0.089 120.125 120.200 0.023 0.000 2.038 83 E HA -0.208 4.143 4.350 0.001 0.000 0.195 83 E C 2.013 178.637 176.600 0.039 0.000 1.000 83 E CA 0.839 57.255 56.400 0.027 0.000 0.803 83 E CB -0.176 29.539 29.700 0.025 0.000 0.750 83 E HN 0.269 nan 8.360 nan 0.000 0.448 84 I N 0.482 121.079 120.570 0.046 0.000 2.353 84 I HA -0.178 3.993 4.170 0.001 0.000 0.248 84 I C 2.153 178.320 176.117 0.084 0.000 1.119 84 I CA 0.747 62.089 61.300 0.070 0.000 1.417 84 I CB -0.150 37.895 38.000 0.074 0.000 1.078 84 I HN 0.016 nan 8.210 nan 0.000 0.421 85 V N -0.315 119.638 119.914 0.065 0.000 2.287 85 V HA -0.304 3.816 4.120 0.001 0.000 0.248 85 V C 2.684 178.807 176.094 0.049 0.000 1.053 85 V CA 2.172 64.510 62.300 0.064 0.000 1.027 85 V CB -1.019 30.828 31.823 0.040 0.000 0.646 85 V HN 0.556 nan 8.190 nan 0.000 0.447 86 S N -0.445 115.274 115.700 0.033 0.000 2.383 86 S HA -0.190 4.280 4.470 0.001 0.000 0.229 86 S C 2.085 176.701 174.600 0.025 0.000 1.030 86 S CA 1.619 59.828 58.200 0.015 0.000 1.002 86 S CB -0.318 62.886 63.200 0.008 0.000 0.829 86 S HN 0.628 nan 8.310 nan 0.000 0.467 87 A N 0.563 123.419 122.820 0.061 0.000 1.969 87 A HA -0.054 4.267 4.320 0.001 0.000 0.218 87 A C 2.112 179.822 177.584 0.209 0.000 1.169 87 A CA 1.317 53.418 52.037 0.108 0.000 0.635 87 A CB -0.510 18.560 19.000 0.118 0.000 0.810 87 A HN 0.698 nan 8.150 nan 0.000 0.445 88 Q N -0.572 119.345 119.800 0.196 0.000 2.269 88 Q HA -0.057 4.283 4.340 0.001 0.000 0.201 88 Q C 1.867 177.899 176.000 0.054 0.000 0.946 88 Q CA 0.987 56.944 55.803 0.256 0.000 0.877 88 Q CB -0.091 28.833 28.738 0.310 0.000 0.963 88 Q HN 0.626 nan 8.270 nan 0.000 0.472 89 K N 0.606 121.007 120.400 0.002 0.000 2.044 89 K HA -0.169 4.151 4.320 0.001 0.000 0.210 89 K C -0.851 175.663 176.600 -0.144 0.000 1.049 89 K CA 1.626 57.867 56.287 -0.076 0.000 0.927 89 K CB -0.788 31.676 32.500 -0.060 0.000 0.713 89 K HN 0.184 nan 8.250 nan 0.000 0.443 90 P HA -0.146 nan 4.420 nan 0.000 0.220 90 P C 0.942 178.024 177.300 -0.364 0.000 1.148 90 P CA 1.333 64.260 63.100 -0.288 0.000 0.803 90 P CB -0.044 31.433 31.700 -0.371 0.000 0.782 91 F N -0.524 119.250 119.950 -0.292 0.000 2.163 91 F HA -0.113 4.415 4.527 0.001 0.000 0.297 91 F C 2.481 178.032 175.800 -0.414 0.000 1.094 91 F CA 0.886 58.690 58.000 -0.326 0.000 1.290 91 F CB -1.344 37.382 39.000 -0.457 0.000 1.017 91 F HN -0.296 nan 8.300 nan 0.000 0.483 92 V N 0.009 119.686 119.914 -0.395 0.000 2.343 92 V HA -0.293 3.827 4.120 0.001 0.000 0.247 92 V C 2.561 178.574 176.094 -0.134 0.000 1.051 92 V CA 1.746 63.873 62.300 -0.289 0.000 1.036 92 V CB -1.263 30.416 31.823 -0.241 0.000 0.654 92 V HN 0.358 nan 8.190 nan 0.000 0.451 93 A N 0.182 122.910 122.820 -0.153 0.000 1.902 93 A HA -0.278 4.042 4.320 0.001 0.000 0.217 93 A C 2.325 179.825 177.584 -0.139 0.000 1.181 93 A CA 2.308 54.267 52.037 -0.129 0.000 0.623 93 A CB -0.441 18.477 19.000 -0.138 0.000 0.818 93 A HN 0.581 nan 8.150 nan 0.000 0.443 94 K N -1.444 118.831 120.400 -0.209 0.000 2.062 94 K HA -0.084 4.237 4.320 0.001 0.000 0.205 94 K C 0.598 177.017 176.600 -0.302 0.000 1.051 94 K CA 0.814 56.918 56.287 -0.304 0.000 0.941 94 K CB -0.144 32.072 32.500 -0.474 0.000 0.719 94 K HN 0.587 nan 8.250 nan 0.000 0.440 95 H N -0.592 118.466 119.070 -0.019 0.000 2.570 95 H HA 0.114 4.671 4.556 0.001 0.000 0.342 95 H C -0.481 174.853 175.328 0.010 0.000 1.245 95 H CA -0.537 55.522 56.048 0.019 0.000 1.318 95 H CB 1.329 31.136 29.762 0.074 0.000 1.694 95 H HN 0.061 nan 8.280 nan 0.000 0.592 96 N N 1.119 119.922 118.700 0.172 0.000 2.671 96 N HA 0.151 4.891 4.740 0.001 0.000 0.303 96 N C -0.782 174.776 175.510 0.080 0.000 1.351 96 N CA -0.195 52.908 53.050 0.089 0.000 0.991 96 N CB -0.690 37.836 38.487 0.065 0.000 1.307 96 N HN 0.464 nan 8.380 nan 0.000 0.512 97 I N -2.457 118.177 120.570 0.106 0.000 2.892 97 I HA 0.645 4.815 4.170 0.001 0.000 0.306 97 I C 0.104 176.292 176.117 0.118 0.000 1.078 97 I CA -1.132 60.228 61.300 0.102 0.000 1.032 97 I CB 1.884 39.941 38.000 0.095 0.000 1.229 97 I HN 0.004 nan 8.210 nan 0.000 0.435 98 S N 3.293 119.060 115.700 0.113 0.000 2.579 98 S HA 0.410 4.880 4.470 0.001 0.000 0.275 98 S C 1.231 175.928 174.600 0.162 0.000 1.345 98 S CA -0.081 58.183 58.200 0.107 0.000 1.031 98 S CB 1.510 64.765 63.200 0.092 0.000 0.892 98 S HN 1.032 nan 8.310 nan 0.000 0.529 99 A N 2.831 125.727 122.820 0.127 0.000 1.940 99 A HA 0.075 4.396 4.320 0.001 0.000 0.219 99 A C 2.216 179.932 177.584 0.220 0.000 1.176 99 A CA 1.806 53.944 52.037 0.168 0.000 0.631 99 A CB -1.811 17.240 19.000 0.084 0.000 0.814 99 A HN 1.166 nan 8.150 nan 0.000 0.446 100 G N -0.330 108.573 108.800 0.172 0.000 2.418 100 G HA2 -0.259 3.702 3.960 0.001 0.000 0.217 100 G HA3 -0.259 3.702 3.960 0.001 0.000 0.217 100 G C 1.180 176.211 174.900 0.219 0.000 1.158 100 G CA 1.268 46.474 45.100 0.176 0.000 0.771 100 G HN 0.456 nan 8.290 nan 0.000 0.545 101 D N -0.204 120.335 120.400 0.231 0.000 2.097 101 D HA -0.091 4.549 4.640 0.001 0.000 0.195 101 D C 1.960 178.476 176.300 0.360 0.000 0.989 101 D CA 0.464 54.656 54.000 0.319 0.000 0.827 101 D CB -0.393 40.565 40.800 0.263 0.000 0.966 101 D HN 0.270 nan 8.370 nan 0.000 0.456 102 F N 1.194 121.258 119.950 0.190 0.000 2.102 102 F HA -0.135 4.392 4.527 0.001 0.000 0.298 102 F C 2.163 178.068 175.800 0.175 0.000 1.105 102 F CA 1.156 59.257 58.000 0.168 0.000 1.239 102 F CB -0.244 38.831 39.000 0.125 0.000 0.991 102 F HN -0.108 nan 8.300 nan 0.000 0.474 103 I N 0.037 120.747 120.570 0.232 0.000 2.127 103 I HA -0.342 3.829 4.170 0.001 0.000 0.241 103 I C 2.418 178.581 176.117 0.077 0.000 1.075 103 I CA 1.226 62.616 61.300 0.150 0.000 1.334 103 I CB -0.637 37.486 38.000 0.206 0.000 1.040 103 I HN 0.214 nan 8.210 nan 0.000 0.405 104 Q N -0.032 119.878 119.800 0.183 0.000 2.124 104 Q HA -0.208 4.133 4.340 0.001 0.000 0.202 104 Q C 2.131 178.214 176.000 0.139 0.000 0.977 104 Q CA 1.648 57.591 55.803 0.234 0.000 0.850 104 Q CB -0.678 28.281 28.738 0.369 0.000 0.901 104 Q HN 0.459 nan 8.270 nan 0.000 0.429 105 F N 1.409 121.227 119.950 -0.220 0.000 2.102 105 F HA -0.139 4.388 4.527 0.001 0.000 0.298 105 F C 2.200 177.672 175.800 -0.547 0.000 1.105 105 F CA 1.319 58.846 58.000 -0.788 0.000 1.239 105 F CB -0.487 37.919 39.000 -0.991 0.000 0.991 105 F HN 0.051 nan 8.300 nan 0.000 0.474 106 A N 0.160 122.626 122.820 -0.591 0.000 1.940 106 A HA -0.072 4.248 4.320 0.001 0.000 0.219 106 A C 2.500 179.983 177.584 -0.168 0.000 1.176 106 A CA 1.748 53.485 52.037 -0.500 0.000 0.631 106 A CB -1.794 16.849 19.000 -0.596 0.000 0.814 106 A HN 0.513 nan 8.150 nan 0.000 0.446 107 G N -0.765 107.954 108.800 -0.134 0.000 2.402 107 G HA2 0.054 4.015 3.960 0.001 0.000 0.216 107 G HA3 0.054 4.015 3.960 0.001 0.000 0.216 107 G C 1.708 176.520 174.900 -0.147 0.000 1.162 107 G CA 1.349 46.409 45.100 -0.068 0.000 0.777 107 G HN 0.775 nan 8.290 nan 0.000 0.539 108 A N 0.119 122.823 122.820 -0.194 0.000 1.897 108 A HA 0.180 4.500 4.320 0.001 0.000 0.215 108 A C 2.586 179.982 177.584 -0.314 0.000 1.181 108 A CA 1.547 53.461 52.037 -0.205 0.000 0.620 108 A CB -0.593 18.322 19.000 -0.142 0.000 0.821 108 A HN 0.215 nan 8.150 nan 0.000 0.443 109 V N 0.196 119.822 119.914 -0.479 0.000 2.252 109 V HA -0.253 3.868 4.120 0.001 0.000 0.249 109 V C 2.828 178.688 176.094 -0.390 0.000 1.056 109 V CA 2.199 64.232 62.300 -0.445 0.000 1.022 109 V CB -1.532 29.954 31.823 -0.561 0.000 0.641 109 V HN 0.602 nan 8.190 nan 0.000 0.445 110 G N -0.534 107.955 108.800 -0.517 0.000 2.421 110 G HA2 -0.205 3.756 3.960 0.001 0.000 0.216 110 G HA3 -0.205 3.756 3.960 0.001 0.000 0.216 110 G C 1.674 176.238 174.900 -0.559 0.000 1.171 110 G CA 1.149 45.635 45.100 -1.024 0.000 0.775 110 G HN 0.380 nan 8.290 nan 0.000 0.543 111 V N 1.894 121.590 119.914 -0.363 0.000 2.490 111 V HA -0.191 3.929 4.120 0.001 0.000 0.250 111 V C 3.177 179.108 176.094 -0.273 0.000 1.061 111 V CA 2.229 64.359 62.300 -0.283 0.000 1.064 111 V CB -0.402 31.294 31.823 -0.212 0.000 0.670 111 V HN 0.622 nan 8.190 nan 0.000 0.461 112 S N -0.036 115.513 115.700 -0.251 0.000 2.507 112 S HA -0.172 4.298 4.470 0.001 0.000 0.235 112 S C 1.448 175.946 174.600 -0.169 0.000 0.988 112 S CA 1.660 59.745 58.200 -0.192 0.000 0.944 112 S CB -0.914 62.183 63.200 -0.172 0.000 0.762 112 S HN 0.764 nan 8.310 nan 0.000 0.526 113 N N -0.094 118.478 118.700 -0.213 0.000 2.446 113 N HA 0.134 4.875 4.740 0.001 0.000 0.179 113 N C -0.431 175.006 175.510 -0.122 0.000 1.054 113 N CA 0.247 53.195 53.050 -0.169 0.000 0.905 113 N CB 0.016 38.364 38.487 -0.232 0.000 0.973 113 N HN 0.360 nan 8.380 nan 0.000 0.448 114 c N 2.571 121.096 118.600 -0.125 0.000 2.394 114 c HA 0.310 4.880 4.570 0.001 0.000 0.362 114 c C -2.103 171.978 174.090 -0.015 0.000 1.268 114 c CA -1.807 54.488 56.329 -0.057 0.000 1.828 114 c CB 0.468 42.952 42.510 -0.044 0.000 2.442 114 c HN 0.194 nan 8.230 nan 0.000 0.549 115 P HA 0.179 nan 4.420 nan 0.000 0.264 115 P C 0.955 178.300 177.300 0.074 0.000 1.183 115 P CA 1.845 64.961 63.100 0.027 0.000 0.763 115 P CB 0.274 31.987 31.700 0.022 0.000 0.807 116 G N 1.639 110.485 108.800 0.076 0.000 2.179 116 G HA2 -0.183 3.778 3.960 0.001 0.000 0.260 116 G HA3 -0.183 3.778 3.960 0.001 0.000 0.260 116 G C 0.673 175.716 174.900 0.238 0.000 0.977 116 G CA -0.048 45.135 45.100 0.137 0.000 0.641 116 G HN 0.883 nan 8.290 nan 0.000 0.533 117 G N -1.031 107.829 108.800 0.099 0.000 2.553 117 G HA2 0.750 4.710 3.960 0.001 0.000 0.278 117 G HA3 0.750 4.710 3.960 0.001 0.000 0.278 117 G C 0.212 175.045 174.900 -0.111 0.000 1.349 117 G CA 0.699 45.724 45.100 -0.125 0.000 1.037 117 G HN 1.638 nan 8.290 nan 0.000 0.508 118 V N -3.541 116.247 119.914 -0.209 0.000 3.078 118 V HA 0.687 4.807 4.120 0.001 0.000 0.311 118 V C -0.364 175.670 176.094 -0.100 0.000 1.138 118 V CA -1.519 60.725 62.300 -0.094 0.000 1.007 118 V CB 2.115 33.925 31.823 -0.022 0.000 1.045 118 V HN 0.628 nan 8.190 nan 0.000 0.432 119 R N 2.049 122.513 120.500 -0.061 0.000 2.235 119 R HA 0.532 4.872 4.340 0.001 0.000 0.338 119 R C -0.642 175.634 176.300 -0.041 0.000 1.087 119 R CA -0.382 55.683 56.100 -0.059 0.000 0.948 119 R CB 0.712 30.988 30.300 -0.040 0.000 1.099 119 R HN 0.726 nan 8.270 nan 0.000 0.483 120 I N 5.805 126.346 120.570 -0.049 0.000 2.533 120 I HA 0.062 4.232 4.170 0.001 0.000 0.284 120 I C -1.753 174.383 176.117 0.032 0.000 1.109 120 I CA -1.745 59.537 61.300 -0.030 0.000 1.412 120 I CB 0.533 38.500 38.000 -0.055 0.000 1.396 120 I HN 0.190 nan 8.210 nan 0.000 0.543 121 P HA -0.038 nan 4.420 nan 0.000 0.262 121 P C -0.917 176.456 177.300 0.121 0.000 1.182 121 P CA 0.308 63.441 63.100 0.054 0.000 0.761 121 P CB 0.214 31.991 31.700 0.130 0.000 0.795 122 F N 4.769 124.627 119.950 -0.153 0.000 2.518 122 F HA 0.584 5.112 4.527 0.001 0.000 0.323 122 F C -1.463 174.152 175.800 -0.309 0.000 1.129 122 F CA -1.069 56.884 58.000 -0.078 0.000 0.920 122 F CB 0.809 39.808 39.000 -0.002 0.000 1.160 122 F HN 0.100 nan 8.300 nan 0.000 0.440 123 F N 6.339 125.644 119.950 -1.077 0.000 2.495 123 F HA 0.612 5.139 4.527 0.001 0.000 0.327 123 F C -0.903 174.267 175.800 -1.050 0.000 1.103 123 F CA -1.022 56.510 58.000 -0.781 0.000 0.949 123 F CB 1.853 40.619 39.000 -0.390 0.000 1.142 123 F HN 0.359 nan 8.300 nan 0.000 0.457 124 L N 2.001 122.978 121.223 -0.411 0.000 2.325 124 L HA 0.850 5.190 4.340 0.001 0.000 0.278 124 L C 0.331 177.158 176.870 -0.071 0.000 1.023 124 L CA 0.064 54.779 54.840 -0.208 0.000 0.811 124 L CB 1.634 43.661 42.059 -0.052 0.000 1.249 124 L HN 0.779 nan 8.230 nan 0.000 0.431 125 G N 2.739 111.524 108.800 -0.026 0.000 2.321 125 G HA2 -0.136 3.824 3.960 0.001 0.000 0.174 125 G HA3 -0.136 3.824 3.960 0.001 0.000 0.174 125 G C 0.201 175.108 174.900 0.011 0.000 1.008 125 G CA -0.478 44.622 45.100 -0.000 0.000 0.739 125 G HN 0.582 nan 8.290 nan 0.000 0.502 126 R N 1.368 121.880 120.500 0.019 0.000 2.570 126 R HA 0.381 4.721 4.340 0.001 0.000 0.277 126 R C -2.092 174.237 176.300 0.047 0.000 1.039 126 R CA -0.762 55.359 56.100 0.035 0.000 1.065 126 R CB 0.329 30.662 30.300 0.056 0.000 0.964 126 R HN 0.172 nan 8.270 nan 0.000 0.428 127 P HA 0.042 nan 4.420 nan 0.000 0.276 127 P C -0.852 176.486 177.300 0.063 0.000 1.252 127 P CA -0.403 62.727 63.100 0.049 0.000 0.802 127 P CB 0.491 32.219 31.700 0.046 0.000 1.035 128 D N -0.299 120.135 120.400 0.056 0.000 2.472 128 D HA 0.152 4.793 4.640 0.001 0.000 0.237 128 D C 0.586 176.937 176.300 0.086 0.000 1.141 128 D CA 0.470 54.503 54.000 0.055 0.000 0.875 128 D CB 0.228 41.047 40.800 0.031 0.000 1.192 128 D HN 0.375 nan 8.370 nan 0.000 0.450 129 A N 1.399 124.280 122.820 0.101 0.000 2.520 129 A HA 0.209 4.530 4.320 0.001 0.000 0.235 129 A C 1.161 178.913 177.584 0.280 0.000 1.065 129 A CA -0.017 52.141 52.037 0.203 0.000 0.764 129 A CB 0.282 19.441 19.000 0.264 0.000 1.002 129 A HN 0.552 nan 8.150 nan 0.000 0.502 130 V N -1.957 118.135 119.914 0.297 0.000 3.398 130 V HA 0.663 4.784 4.120 0.001 0.000 0.298 130 V C 0.413 176.600 176.094 0.154 0.000 1.496 130 V CA 0.626 63.081 62.300 0.257 0.000 1.044 130 V CB -0.925 30.980 31.823 0.136 0.000 0.880 130 V HN 1.820 nan 8.190 nan 0.000 0.443 131 A N 0.289 123.147 122.820 0.063 0.000 2.594 131 A HA 0.926 5.246 4.320 0.001 0.000 0.295 131 A C -0.151 177.142 177.584 -0.484 0.000 1.071 131 A CA -0.162 51.669 52.037 -0.343 0.000 0.685 131 A CB 1.276 20.187 19.000 -0.149 0.000 1.285 131 A HN 1.388 nan 8.150 nan 0.000 0.405 132 A N 0.756 123.066 122.820 -0.849 0.000 2.445 132 A HA 0.565 4.886 4.320 0.001 0.000 0.242 132 A C 0.881 178.443 177.584 -0.037 0.000 1.075 132 A CA 0.667 52.510 52.037 -0.324 0.000 0.777 132 A CB -0.025 18.811 19.000 -0.273 0.000 1.013 132 A HN 1.947 nan 8.150 nan 0.000 0.493 133 S N 2.054 117.823 115.700 0.115 0.000 2.560 133 S HA 0.328 4.799 4.470 0.001 0.000 0.284 133 S C -2.233 172.505 174.600 0.231 0.000 1.327 133 S CA -1.047 57.256 58.200 0.172 0.000 1.055 133 S CB -0.177 63.165 63.200 0.236 0.000 0.868 133 S HN 0.515 nan 8.310 nan 0.000 0.506 134 P HA 0.106 nan 4.420 nan 0.000 0.268 134 P C -0.294 176.917 177.300 -0.148 0.000 1.208 134 P CA -0.225 62.888 63.100 0.022 0.000 0.777 134 P CB 0.348 32.038 31.700 -0.016 0.000 0.875 135 D N 0.739 120.810 120.400 -0.549 0.000 2.384 135 D HA -0.019 4.621 4.640 0.001 0.000 0.244 135 D C 0.665 176.717 176.300 -0.413 0.000 1.251 135 D CA 0.316 53.646 54.000 -1.118 0.000 0.961 135 D CB 0.060 40.096 40.800 -1.272 0.000 1.116 135 D HN 0.504 nan 8.370 nan 0.000 0.484 136 H N -0.092 118.771 119.070 -0.346 0.000 2.936 136 H HA -0.163 4.394 4.556 0.001 0.000 0.276 136 H C 0.850 176.115 175.328 -0.105 0.000 1.216 136 H CA 0.525 56.477 56.048 -0.160 0.000 1.132 136 H CB -1.508 28.183 29.762 -0.120 0.000 1.303 136 H HN 0.360 nan 8.280 nan 0.000 0.370 137 L N -0.412 120.784 121.223 -0.044 0.000 2.609 137 L HA 0.165 4.505 4.340 0.001 0.000 0.230 137 L C 0.822 177.653 176.870 -0.064 0.000 1.087 137 L CA 0.269 55.097 54.840 -0.020 0.000 0.874 137 L CB 0.772 42.830 42.059 -0.003 0.000 1.114 137 L HN -0.093 nan 8.230 nan 0.000 0.488 138 V N 1.721 121.567 119.914 -0.113 0.000 2.383 138 V HA 0.270 4.390 4.120 0.001 0.000 0.275 138 V C -2.015 174.016 176.094 -0.104 0.000 1.036 138 V CA -1.577 60.588 62.300 -0.225 0.000 0.889 138 V CB 0.916 32.538 31.823 -0.335 0.000 0.985 138 V HN -0.010 nan 8.190 nan 0.000 0.459 139 P HA 0.174 nan 4.420 nan 0.000 0.267 139 P C -0.445 176.831 177.300 -0.040 0.000 1.200 139 P CA 0.066 63.173 63.100 0.012 0.000 0.772 139 P CB 0.605 32.375 31.700 0.116 0.000 0.855 140 E N 3.022 123.110 120.200 -0.186 0.000 2.277 140 E HA 0.232 4.582 4.350 0.001 0.000 0.266 140 E C -1.735 174.592 176.600 -0.456 0.000 0.901 140 E CA -1.853 54.300 56.400 -0.411 0.000 0.782 140 E CB 1.395 30.564 29.700 -0.885 0.000 1.228 140 E HN 0.303 nan 8.360 nan 0.000 0.424 141 P HA -0.096 nan 4.420 nan 0.000 0.226 141 P C 0.551 177.811 177.300 -0.067 0.000 1.153 141 P CA 0.948 63.985 63.100 -0.105 0.000 0.777 141 P CB -0.022 31.707 31.700 0.049 0.000 0.794 142 F N -1.797 118.200 119.950 0.079 0.000 2.693 142 F HA 0.415 4.943 4.527 0.001 0.000 0.303 142 F C -0.003 175.830 175.800 0.055 0.000 1.097 142 F CA -1.494 56.542 58.000 0.060 0.000 1.330 142 F CB -1.086 37.946 39.000 0.054 0.000 1.067 142 F HN -0.320 nan 8.300 nan 0.000 0.565 143 D N 1.590 121.909 120.400 -0.136 0.000 2.341 143 D HA 0.127 4.767 4.640 0.001 0.000 0.245 143 D C 0.521 176.841 176.300 0.033 0.000 1.106 143 D CA 0.140 54.133 54.000 -0.012 0.000 0.905 143 D CB 1.550 42.305 40.800 -0.075 0.000 1.202 143 D HN 0.298 nan 8.370 nan 0.000 0.426 144 S N 0.085 115.817 115.700 0.053 0.000 2.589 144 S HA 0.074 4.545 4.470 0.001 0.000 0.265 144 S C 1.406 176.021 174.600 0.025 0.000 1.342 144 S CA -0.822 57.403 58.200 0.041 0.000 1.005 144 S CB 0.839 64.064 63.200 0.041 0.000 0.909 144 S HN 0.216 nan 8.310 nan 0.000 0.555 145 V N 1.356 121.280 119.914 0.016 0.000 2.343 145 V HA -0.155 3.965 4.120 0.001 0.000 0.247 145 V C 2.284 178.388 176.094 0.016 0.000 1.051 145 V CA 2.282 64.588 62.300 0.009 0.000 1.036 145 V CB -1.107 30.712 31.823 -0.007 0.000 0.654 145 V HN 0.860 nan 8.190 nan 0.000 0.451 146 D N -0.200 120.210 120.400 0.017 0.000 2.116 146 D HA -0.191 4.450 4.640 0.001 0.000 0.193 146 D C 2.427 178.742 176.300 0.026 0.000 0.998 146 D CA 1.958 55.969 54.000 0.019 0.000 0.836 146 D CB -0.427 40.384 40.800 0.017 0.000 0.951 146 D HN 0.414 nan 8.370 nan 0.000 0.449 147 S N -0.457 115.261 115.700 0.029 0.000 2.356 147 S HA -0.105 4.365 4.470 0.001 0.000 0.223 147 S C 2.149 176.773 174.600 0.039 0.000 1.032 147 S CA 0.755 58.975 58.200 0.034 0.000 1.005 147 S CB -0.286 62.936 63.200 0.037 0.000 0.867 147 S HN 0.195 nan 8.310 nan 0.000 0.449 148 I N 1.263 121.855 120.570 0.037 0.000 2.179 148 I HA -0.169 4.002 4.170 0.001 0.000 0.242 148 I C 2.215 178.371 176.117 0.064 0.000 1.088 148 I CA 1.134 62.464 61.300 0.050 0.000 1.357 148 I CB -0.400 37.625 38.000 0.041 0.000 1.051 148 I HN 0.309 nan 8.210 nan 0.000 0.409 149 L N 0.507 121.760 121.223 0.050 0.000 2.131 149 L HA -0.184 4.156 4.340 0.001 0.000 0.210 149 L C 2.829 179.736 176.870 0.062 0.000 1.092 149 L CA 1.204 56.076 54.840 0.053 0.000 0.759 149 L CB -0.758 41.320 42.059 0.032 0.000 0.903 149 L HN 0.249 nan 8.230 nan 0.000 0.435 150 A N 0.180 123.031 122.820 0.052 0.000 1.898 150 A HA -0.217 4.104 4.320 0.001 0.000 0.216 150 A C 2.356 179.981 177.584 0.068 0.000 1.181 150 A CA 1.571 53.637 52.037 0.050 0.000 0.620 150 A CB -0.408 18.613 19.000 0.035 0.000 0.819 150 A HN 0.259 nan 8.150 nan 0.000 0.442 151 R N -0.543 120.003 120.500 0.077 0.000 2.070 151 R HA -0.093 4.248 4.340 0.001 0.000 0.232 151 R C 2.118 178.511 176.300 0.155 0.000 1.138 151 R CA 2.226 58.385 56.100 0.098 0.000 0.936 151 R CB -0.529 29.825 30.300 0.089 0.000 0.839 151 R HN 0.410 nan 8.270 nan 0.000 0.429 152 M N -0.452 119.257 119.600 0.183 0.000 2.117 152 M HA -0.005 4.475 4.480 0.001 0.000 0.262 152 M C 2.246 178.730 176.300 0.305 0.000 1.065 152 M CA 1.895 57.373 55.300 0.297 0.000 1.114 152 M CB -1.502 31.241 32.600 0.239 0.000 1.361 152 M HN 0.443 nan 8.290 nan 0.000 0.408 153 G N 0.029 108.935 108.800 0.177 0.000 2.440 153 G HA2 -0.278 3.683 3.960 0.001 0.000 0.218 153 G HA3 -0.278 3.683 3.960 0.001 0.000 0.218 153 G C 1.232 176.182 174.900 0.085 0.000 1.154 153 G CA 1.395 46.560 45.100 0.108 0.000 0.767 153 G HN 0.461 nan 8.290 nan 0.000 0.552 154 D N 0.729 121.188 120.400 0.098 0.000 2.149 154 D HA 0.000 4.641 4.640 0.001 0.000 0.198 154 D C 2.489 178.870 176.300 0.135 0.000 0.990 154 D CA 1.389 55.441 54.000 0.086 0.000 0.839 154 D CB -0.252 40.592 40.800 0.073 0.000 0.948 154 D HN 0.271 nan 8.370 nan 0.000 0.460 155 A N -1.499 121.443 122.820 0.204 0.000 2.218 155 A HA 0.506 4.826 4.320 0.001 0.000 0.209 155 A C 1.742 179.323 177.584 -0.005 0.000 1.168 155 A CA 0.924 53.139 52.037 0.296 0.000 0.804 155 A CB -0.017 19.236 19.000 0.422 0.000 0.834 155 A HN 0.443 nan 8.150 nan 0.000 0.482 156 G N -2.168 106.569 108.800 -0.104 0.000 2.175 156 G HA2 -0.141 3.819 3.960 0.001 0.000 0.182 156 G HA3 -0.141 3.819 3.960 0.001 0.000 0.182 156 G C -0.157 174.438 174.900 -0.509 0.000 1.003 156 G CA -0.281 44.627 45.100 -0.321 0.000 0.666 156 G HN 0.270 nan 8.290 nan 0.000 0.506 157 F N 2.648 122.622 119.950 0.040 0.000 2.420 157 F HA 0.636 5.163 4.527 0.001 0.000 0.342 157 F C 1.171 176.960 175.800 -0.018 0.000 1.113 157 F CA -0.208 57.800 58.000 0.013 0.000 1.059 157 F CB 1.743 40.760 39.000 0.028 0.000 1.128 157 F HN 0.210 nan 8.300 nan 0.000 0.475 158 S N 2.722 118.474 115.700 0.086 0.000 2.624 158 S HA 0.320 4.791 4.470 0.001 0.000 0.263 158 S C -2.041 172.530 174.600 -0.049 0.000 1.287 158 S CA -1.081 57.116 58.200 -0.005 0.000 0.990 158 S CB 1.359 64.520 63.200 -0.066 0.000 0.950 158 S HN 0.362 nan 8.310 nan 0.000 0.561 159 P HA -0.126 nan 4.420 nan 0.000 0.215 159 P C 1.824 178.991 177.300 -0.222 0.000 1.153 159 P CA 1.531 64.576 63.100 -0.091 0.000 0.853 159 P CB -0.421 31.244 31.700 -0.060 0.000 0.788 160 V N -1.940 117.744 119.914 -0.383 0.000 2.490 160 V HA -0.226 3.894 4.120 0.001 0.000 0.250 160 V C 1.908 177.204 176.094 -1.330 0.000 1.061 160 V CA 1.787 63.613 62.300 -0.790 0.000 1.064 160 V CB -1.554 29.755 31.823 -0.857 0.000 0.670 160 V HN 0.100 nan 8.190 nan 0.000 0.461 161 E N 0.440 120.141 120.200 -0.831 0.000 2.152 161 E HA -0.064 4.286 4.350 0.001 0.000 0.192 161 E C 2.281 178.785 176.600 -0.159 0.000 0.983 161 E CA 1.261 57.416 56.400 -0.407 0.000 0.818 161 E CB -0.085 29.663 29.700 0.080 0.000 0.758 161 E HN 0.594 nan 8.360 nan 0.000 0.467 162 V N 0.816 120.642 119.914 -0.147 0.000 2.295 162 V HA -0.236 3.884 4.120 0.001 0.000 0.246 162 V C 2.322 178.400 176.094 -0.027 0.000 1.049 162 V CA 1.296 63.546 62.300 -0.085 0.000 1.024 162 V CB -0.394 31.417 31.823 -0.020 0.000 0.648 162 V HN 0.137 nan 8.190 nan 0.000 0.447 163 V N -1.180 118.713 119.914 -0.035 0.000 2.332 163 V HA -0.256 3.864 4.120 0.001 0.000 0.248 163 V C 2.309 178.509 176.094 0.177 0.000 1.055 163 V CA 1.985 64.344 62.300 0.097 0.000 1.038 163 V CB -0.769 31.085 31.823 0.052 0.000 0.651 163 V HN 0.607 nan 8.190 nan 0.000 0.450 164 W N -0.124 121.208 121.300 0.054 0.000 2.358 164 W HA -0.057 4.603 4.660 0.001 0.000 0.303 164 W C 2.302 178.943 176.519 0.203 0.000 1.208 164 W CA 0.669 58.066 57.345 0.087 0.000 1.274 164 W CB -1.377 28.130 29.460 0.078 0.000 1.138 164 W HN 0.245 nan 8.180 nan 0.000 0.515 165 L N -0.307 121.102 121.223 0.310 0.000 2.191 165 L HA -0.160 4.181 4.340 0.001 0.000 0.212 165 L C 2.192 179.137 176.870 0.125 0.000 1.103 165 L CA 0.809 55.769 54.840 0.200 0.000 0.769 165 L CB -0.792 41.179 42.059 -0.146 0.000 0.908 165 L HN -0.114 nan 8.230 nan 0.000 0.438 166 L N -0.532 120.689 121.223 -0.003 0.000 2.610 166 L HA -0.036 4.305 4.340 0.001 0.000 0.232 166 L C 2.555 179.221 176.870 -0.340 0.000 1.149 166 L CA 0.153 54.834 54.840 -0.265 0.000 0.872 166 L CB -0.439 41.510 42.059 -0.183 0.000 0.992 166 L HN 0.199 nan 8.230 nan 0.000 0.447 167 A N 0.156 122.978 122.820 0.004 0.000 2.076 167 A HA -0.242 4.079 4.320 0.001 0.000 0.220 167 A C 2.498 179.798 177.584 -0.474 0.000 1.160 167 A CA 1.797 53.700 52.037 -0.223 0.000 0.653 167 A CB -0.528 18.403 19.000 -0.114 0.000 0.801 167 A HN 0.560 nan 8.150 nan 0.000 0.455 168 S N -0.377 115.140 115.700 -0.306 0.000 2.402 168 S HA -0.288 4.182 4.470 0.001 0.000 0.233 168 S C 1.548 176.035 174.600 -0.188 0.000 1.030 168 S CA 1.578 59.687 58.200 -0.152 0.000 1.003 168 S CB -1.127 62.123 63.200 0.084 0.000 0.813 168 S HN 0.805 nan 8.310 nan 0.000 0.477 169 H N 0.380 119.043 119.070 -0.678 0.000 2.563 169 H HA 0.169 4.726 4.556 0.001 0.000 0.272 169 H C 1.998 176.836 175.328 -0.816 0.000 1.005 169 H CA 0.508 56.064 56.048 -0.820 0.000 1.171 169 H CB 0.034 28.905 29.762 -1.485 0.000 1.351 169 H HN 0.513 nan 8.280 nan 0.000 0.602 170 S N 0.942 116.282 115.700 -0.601 0.000 2.522 170 S HA -0.005 4.465 4.470 0.001 0.000 0.227 170 S C 1.045 175.501 174.600 -0.239 0.000 0.986 170 S CA 0.166 58.150 58.200 -0.360 0.000 0.929 170 S CB -0.026 62.898 63.200 -0.459 0.000 0.769 170 S HN 0.477 nan 8.310 nan 0.000 0.529 171 I N -0.782 119.638 120.570 -0.250 0.000 2.956 171 I HA 0.764 4.935 4.170 0.001 0.000 0.311 171 I C -0.579 175.098 176.117 -0.734 0.000 1.436 171 I CA -0.838 60.239 61.300 -0.372 0.000 0.872 171 I CB 0.799 38.733 38.000 -0.109 0.000 2.099 171 I HN 0.101 nan 8.210 nan 0.000 0.624 172 A N 2.062 124.481 122.820 -0.669 0.000 2.594 172 A HA 0.992 5.312 4.320 0.001 0.000 0.295 172 A C -1.150 175.986 177.584 -0.747 0.000 1.071 172 A CA -0.174 51.521 52.037 -0.569 0.000 0.685 172 A CB 1.848 20.693 19.000 -0.258 0.000 1.285 172 A HN 0.849 nan 8.150 nan 0.000 0.405 173 A N -0.232 122.157 122.820 -0.718 0.000 2.564 173 A HA 1.005 5.326 4.320 0.001 0.000 0.288 173 A C -0.360 176.784 177.584 -0.733 0.000 1.164 173 A CA -0.096 51.444 52.037 -0.828 0.000 0.712 173 A CB 1.134 19.924 19.000 -0.351 0.000 1.303 173 A HN 2.557 nan 8.150 nan 0.000 0.418 174 A N -0.395 122.115 122.820 -0.515 0.000 2.350 174 A HA 0.678 4.998 4.320 0.001 0.000 0.324 174 A C -0.606 176.942 177.584 -0.060 0.000 1.118 174 A CA -0.423 51.523 52.037 -0.152 0.000 0.783 174 A CB 0.831 19.868 19.000 0.061 0.000 1.236 174 A HN 0.614 nan 8.150 nan 0.000 0.457 175 D N 0.291 120.689 120.400 -0.003 0.000 2.455 175 D HA 0.077 4.717 4.640 0.001 0.000 0.228 175 D C 0.997 177.322 176.300 0.042 0.000 1.070 175 D CA 0.651 54.659 54.000 0.014 0.000 0.881 175 D CB 0.478 41.286 40.800 0.013 0.000 1.087 175 D HN 0.457 nan 8.370 nan 0.000 0.498 176 K N 0.466 120.907 120.400 0.067 0.000 2.370 176 K HA 0.190 4.510 4.320 0.001 0.000 0.194 176 K C 1.986 178.646 176.600 0.101 0.000 1.070 176 K CA 0.110 56.446 56.287 0.081 0.000 0.998 176 K CB 0.597 33.152 32.500 0.092 0.000 0.911 176 K HN -0.024 nan 8.250 nan 0.000 0.533 177 V N 1.803 121.792 119.914 0.125 0.000 2.287 177 V HA -0.181 3.940 4.120 0.001 0.000 0.248 177 V C 0.749 176.910 176.094 0.112 0.000 1.053 177 V CA 1.770 64.157 62.300 0.145 0.000 1.027 177 V CB -0.208 31.727 31.823 0.188 0.000 0.646 177 V HN 0.275 nan 8.190 nan 0.000 0.447 178 D N -0.505 119.952 120.400 0.096 0.000 2.375 178 D HA 0.222 4.863 4.640 0.001 0.000 0.259 178 D C -2.046 174.286 176.300 0.054 0.000 1.235 178 D CA -2.164 51.878 54.000 0.071 0.000 0.924 178 D CB 1.816 42.664 40.800 0.081 0.000 1.143 178 D HN 0.142 nan 8.370 nan 0.000 0.529 179 P HA -0.078 nan 4.420 nan 0.000 0.234 179 P C 1.194 178.512 177.300 0.029 0.000 1.167 179 P CA 0.450 63.573 63.100 0.037 0.000 0.763 179 P CB 0.146 31.867 31.700 0.035 0.000 0.835 180 S N 0.566 116.283 115.700 0.029 0.000 2.453 180 S HA -0.069 4.401 4.470 0.001 0.000 0.231 180 S C 1.260 175.877 174.600 0.028 0.000 1.005 180 S CA 0.399 58.614 58.200 0.025 0.000 0.949 180 S CB -1.179 62.035 63.200 0.023 0.000 0.774 180 S HN 0.339 nan 8.310 nan 0.000 0.510 181 I N -1.111 119.478 120.570 0.032 0.000 2.931 181 I HA 0.481 4.652 4.170 0.001 0.000 0.322 181 I C -3.059 173.071 176.117 0.021 0.000 1.446 181 I CA -2.516 58.801 61.300 0.029 0.000 0.825 181 I CB 1.149 39.173 38.000 0.040 0.000 2.195 181 I HN -0.140 nan 8.210 nan 0.000 0.608 182 P HA 0.176 nan 4.420 nan 0.000 0.268 182 P C 0.970 178.265 177.300 -0.008 0.000 1.205 182 P CA 1.045 64.149 63.100 0.007 0.000 0.771 182 P CB 1.140 32.847 31.700 0.011 0.000 0.858 183 G N 1.230 110.012 108.800 -0.030 0.000 2.132 183 G HA2 -0.177 3.783 3.960 0.001 0.000 0.234 183 G HA3 -0.177 3.783 3.960 0.001 0.000 0.234 183 G C 0.064 174.922 174.900 -0.071 0.000 0.989 183 G CA -0.058 45.014 45.100 -0.046 0.000 0.676 183 G HN 0.648 nan 8.290 nan 0.000 0.522 184 T N 3.525 118.031 114.554 -0.080 0.000 2.780 184 T HA 0.541 4.892 4.350 0.001 0.000 0.294 184 T C -1.813 172.774 174.700 -0.189 0.000 0.949 184 T CA -0.592 61.462 62.100 -0.078 0.000 1.074 184 T CB 2.323 71.183 68.868 -0.013 0.000 0.910 184 T HN 0.264 nan 8.240 nan 0.000 0.501 185 P HA 0.297 nan 4.420 nan 0.000 0.279 185 P C 0.057 177.265 177.300 -0.154 0.000 1.252 185 P CA -0.655 62.273 63.100 -0.286 0.000 0.811 185 P CB 0.805 32.407 31.700 -0.164 0.000 1.035 186 F N -0.060 119.850 119.950 -0.067 0.000 2.615 186 F HA 0.061 4.588 4.527 0.001 0.000 0.297 186 F C 1.277 177.135 175.800 0.098 0.000 1.124 186 F CA 0.634 58.649 58.000 0.025 0.000 1.451 186 F CB -0.460 38.537 39.000 -0.005 0.000 1.103 186 F HN 0.302 nan 8.300 nan 0.000 0.569 187 D N -2.363 118.138 120.400 0.167 0.000 2.610 187 D HA 0.157 4.798 4.640 0.001 0.000 0.271 187 D C 0.581 176.878 176.300 -0.006 0.000 1.174 187 D CA -0.288 53.763 54.000 0.085 0.000 0.949 187 D CB 0.789 41.650 40.800 0.103 0.000 1.430 187 D HN -0.137 nan 8.370 nan 0.000 0.467 188 S N -1.312 114.362 115.700 -0.043 0.000 2.555 188 S HA 0.039 4.509 4.470 0.001 0.000 0.230 188 S C 0.913 175.482 174.600 -0.051 0.000 0.978 188 S CA 0.707 58.873 58.200 -0.057 0.000 0.934 188 S CB -0.964 62.181 63.200 -0.091 0.000 0.766 188 S HN 0.744 nan 8.310 nan 0.000 0.533 189 T N -1.030 113.491 114.554 -0.055 0.000 3.466 189 T HA 0.433 4.783 4.350 0.001 0.000 0.297 189 T C -2.234 172.430 174.700 -0.060 0.000 1.640 189 T CA -1.490 60.581 62.100 -0.047 0.000 1.631 189 T CB 1.284 70.124 68.868 -0.048 0.000 0.928 189 T HN 0.035 nan 8.240 nan 0.000 0.688 190 P HA 0.069 nan 4.420 nan 0.000 0.237 190 P C 0.559 177.822 177.300 -0.062 0.000 1.178 190 P CA 0.638 63.649 63.100 -0.147 0.000 0.766 190 P CB 0.269 31.872 31.700 -0.160 0.000 0.876 191 E N -0.371 119.843 120.200 0.023 0.000 2.499 191 E HA 0.215 4.566 4.350 0.001 0.000 0.199 191 E C -0.359 176.265 176.600 0.040 0.000 1.016 191 E CA -0.088 56.356 56.400 0.074 0.000 0.933 191 E CB 0.822 30.559 29.700 0.062 0.000 1.050 191 E HN 0.060 nan 8.360 nan 0.000 0.462 192 V N 1.470 121.395 119.914 0.019 0.000 2.577 192 V HA 0.201 4.322 4.120 0.001 0.000 0.303 192 V C -0.871 175.245 176.094 0.037 0.000 1.042 192 V CA -0.873 61.444 62.300 0.029 0.000 0.872 192 V CB 1.519 33.347 31.823 0.008 0.000 0.998 192 V HN 0.152 nan 8.190 nan 0.000 0.423 193 F N 6.747 126.642 119.950 -0.091 0.000 2.515 193 F HA 0.488 5.016 4.527 0.001 0.000 0.353 193 F C 0.212 175.956 175.800 -0.093 0.000 1.213 193 F CA -0.481 57.441 58.000 -0.130 0.000 1.194 193 F CB -0.293 38.616 39.000 -0.152 0.000 1.488 193 F HN 0.750 nan 8.300 nan 0.000 0.619 194 D N 0.517 120.709 120.400 -0.347 0.000 2.732 194 D HA 0.220 4.861 4.640 0.001 0.000 0.292 194 D C 0.217 176.380 176.300 -0.229 0.000 1.135 194 D CA -0.459 53.394 54.000 -0.244 0.000 1.071 194 D CB 0.772 41.513 40.800 -0.100 0.000 1.457 194 D HN 0.101 nan 8.370 nan 0.000 0.547 195 S N -1.305 114.339 115.700 -0.094 0.000 2.671 195 S HA -0.060 4.410 4.470 0.001 0.000 0.220 195 S C 1.173 175.800 174.600 0.045 0.000 0.951 195 S CA -0.102 58.127 58.200 0.048 0.000 0.932 195 S CB -0.132 63.087 63.200 0.032 0.000 0.777 195 S HN 0.322 nan 8.310 nan 0.000 0.508 196 Q N 1.196 120.977 119.800 -0.033 0.000 2.096 196 Q HA -0.087 4.254 4.340 0.001 0.000 0.204 196 Q C 1.549 177.532 176.000 -0.029 0.000 0.982 196 Q CA 1.452 57.224 55.803 -0.051 0.000 0.850 196 Q CB -0.775 27.910 28.738 -0.089 0.000 0.901 196 Q HN 0.731 nan 8.270 nan 0.000 0.422 197 F N 0.384 120.203 119.950 -0.219 0.000 2.120 197 F HA -0.248 4.279 4.527 0.001 0.000 0.300 197 F C 1.744 177.380 175.800 -0.273 0.000 1.095 197 F CA 1.428 59.249 58.000 -0.298 0.000 1.249 197 F CB -0.467 38.218 39.000 -0.525 0.000 0.995 197 F HN 0.012 nan 8.300 nan 0.000 0.480 198 F N -0.097 119.706 119.950 -0.244 0.000 2.367 198 F HA -0.033 4.495 4.527 0.001 0.000 0.298 198 F C 2.202 177.992 175.800 -0.017 0.000 1.094 198 F CA 0.822 58.624 58.000 -0.328 0.000 1.409 198 F CB -0.498 38.249 39.000 -0.421 0.000 1.064 198 F HN -0.037 nan 8.300 nan 0.000 0.528 199 I N -0.004 120.651 120.570 0.141 0.000 2.233 199 I HA -0.203 3.968 4.170 0.001 0.000 0.243 199 I C 2.055 178.201 176.117 0.049 0.000 1.093 199 I CA 1.406 62.822 61.300 0.193 0.000 1.380 199 I CB -0.382 37.692 38.000 0.123 0.000 1.067 199 I HN 0.089 nan 8.210 nan 0.000 0.413 200 E N 0.328 120.493 120.200 -0.059 0.000 2.208 200 E HA -0.158 4.193 4.350 0.001 0.000 0.193 200 E C 2.045 178.581 176.600 -0.107 0.000 0.988 200 E CA 1.687 58.019 56.400 -0.115 0.000 0.828 200 E CB -0.114 29.511 29.700 -0.125 0.000 0.763 200 E HN 0.574 nan 8.360 nan 0.000 0.478 201 T N -1.017 113.450 114.554 -0.144 0.000 3.007 201 T HA -0.160 4.190 4.350 0.001 0.000 0.270 201 T C 1.856 176.488 174.700 -0.113 0.000 1.107 201 T CA 0.880 62.895 62.100 -0.142 0.000 1.118 201 T CB 0.038 68.770 68.868 -0.227 0.000 0.889 201 T HN -0.049 nan 8.240 nan 0.000 0.506 202 Q N 0.108 119.883 119.800 -0.041 0.000 2.398 202 Q HA 0.370 4.710 4.340 0.001 0.000 0.204 202 Q C 0.439 176.355 176.000 -0.139 0.000 0.932 202 Q CA 0.048 55.801 55.803 -0.084 0.000 0.916 202 Q CB -0.382 28.370 28.738 0.023 0.000 1.024 202 Q HN 0.601 nan 8.270 nan 0.000 0.504 203 L N 1.649 122.810 121.223 -0.104 0.000 2.461 203 L HA 0.070 4.411 4.340 0.001 0.000 0.272 203 L C 0.252 177.107 176.870 -0.025 0.000 1.197 203 L CA -0.155 54.650 54.840 -0.059 0.000 0.836 203 L CB 0.356 42.399 42.059 -0.027 0.000 1.105 203 L HN -0.005 nan 8.230 nan 0.000 0.477 204 K N 1.727 122.130 120.400 0.005 0.000 2.491 204 K HA 0.072 4.392 4.320 0.001 0.000 0.279 204 K C 0.470 177.088 176.600 0.031 0.000 1.026 204 K CA -0.098 56.196 56.287 0.011 0.000 1.070 204 K CB 0.159 32.660 32.500 0.002 0.000 0.887 204 K HN 0.757 nan 8.250 nan 0.000 0.481 205 G N 2.261 111.067 108.800 0.011 0.000 2.491 205 G HA2 -0.018 3.942 3.960 0.001 0.000 0.238 205 G HA3 -0.018 3.942 3.960 0.001 0.000 0.238 205 G C 0.230 175.095 174.900 -0.057 0.000 1.277 205 G CA -0.379 44.700 45.100 -0.036 0.000 0.851 205 G HN 0.734 nan 8.290 nan 0.000 0.573 206 R N 0.035 120.487 120.500 -0.080 0.000 2.561 206 R HA 0.236 4.576 4.340 0.001 0.000 0.213 206 R C -0.214 176.023 176.300 -0.105 0.000 0.885 206 R CA 0.103 56.166 56.100 -0.062 0.000 1.002 206 R CB 0.332 30.631 30.300 -0.002 0.000 1.432 206 R HN 0.525 nan 8.270 nan 0.000 0.651 207 L N -3.311 117.802 121.223 -0.184 0.000 2.775 207 L HA 0.546 4.887 4.340 0.001 0.000 0.263 207 L C -1.261 175.419 176.870 -0.316 0.000 1.017 207 L CA -1.029 53.718 54.840 -0.155 0.000 0.891 207 L CB 0.781 42.826 42.059 -0.023 0.000 1.482 207 L HN -0.290 nan 8.230 nan 0.000 0.410 208 F N 1.603 121.571 119.950 0.031 0.000 2.404 208 F HA 0.615 5.142 4.527 0.001 0.000 0.354 208 F C -1.349 174.473 175.800 0.036 0.000 1.122 208 F CA -1.367 56.654 58.000 0.034 0.000 1.080 208 F CB 1.390 40.406 39.000 0.027 0.000 1.131 208 F HN 0.480 nan 8.300 nan 0.000 0.471 209 P HA 0.021 nan 4.420 nan 0.000 0.223 209 P C 0.718 178.088 177.300 0.117 0.000 1.151 209 P CA 0.902 64.076 63.100 0.122 0.000 0.787 209 P CB 0.566 32.325 31.700 0.099 0.000 0.788 210 G N -0.048 108.837 108.800 0.142 0.000 3.069 210 G HA2 0.333 4.293 3.960 0.001 0.000 0.205 210 G HA3 0.333 4.293 3.960 0.001 0.000 0.205 210 G C -0.219 174.729 174.900 0.080 0.000 1.771 210 G CA 0.398 45.554 45.100 0.093 0.000 0.739 210 G HN 0.284 nan 8.290 nan 0.000 0.784 211 T N -2.286 112.291 114.554 0.037 0.000 2.862 211 T HA 0.592 4.942 4.350 0.001 0.000 0.276 211 T C 0.820 175.428 174.700 -0.152 0.000 0.974 211 T CA 0.407 62.490 62.100 -0.028 0.000 0.966 211 T CB 1.775 70.617 68.868 -0.042 0.000 1.072 211 T HN 0.915 nan 8.240 nan 0.000 0.538 212 A N 0.164 122.806 122.820 -0.295 0.000 2.390 212 A HA 0.292 4.612 4.320 0.001 0.000 0.232 212 A C 0.921 178.016 177.584 -0.817 0.000 1.233 212 A CA 0.130 51.707 52.037 -0.768 0.000 0.907 212 A CB -0.110 18.625 19.000 -0.441 0.000 0.967 212 A HN 0.875 nan 8.150 nan 0.000 0.512 213 D N -0.750 119.398 120.400 -0.420 0.000 2.740 213 D HA 0.061 4.702 4.640 0.001 0.000 0.301 213 D C -0.948 175.253 176.300 -0.165 0.000 1.408 213 D CA -0.470 53.367 54.000 -0.272 0.000 0.808 213 D CB -0.831 39.868 40.800 -0.169 0.000 1.128 213 D HN 0.034 nan 8.370 nan 0.000 0.465 214 N N 1.460 120.069 118.700 -0.153 0.000 2.488 214 N HA 0.060 4.800 4.740 0.001 0.000 0.274 214 N C 0.039 175.553 175.510 0.006 0.000 1.111 214 N CA -0.197 52.828 53.050 -0.042 0.000 0.974 214 N CB 2.006 40.496 38.487 0.006 0.000 1.089 214 N HN 0.218 nan 8.380 nan 0.000 0.465 215 K N 0.618 121.029 120.400 0.019 0.000 2.412 215 K HA 0.132 4.452 4.320 0.001 0.000 0.281 215 K C 0.847 177.559 176.600 0.186 0.000 1.027 215 K CA 0.506 56.816 56.287 0.039 0.000 0.989 215 K CB 0.117 32.573 32.500 -0.075 0.000 0.935 215 K HN 0.763 nan 8.250 nan 0.000 0.475 216 G N 2.668 111.612 108.800 0.241 0.000 2.157 216 G HA2 -0.281 3.680 3.960 0.001 0.000 0.248 216 G HA3 -0.281 3.680 3.960 0.001 0.000 0.248 216 G C -0.172 174.846 174.900 0.197 0.000 0.979 216 G CA 0.426 45.706 45.100 0.299 0.000 0.650 216 G HN 0.658 nan 8.290 nan 0.000 0.529 217 E N 0.181 120.487 120.200 0.177 0.000 2.183 217 E HA 0.752 5.103 4.350 0.001 0.000 0.271 217 E C 0.243 176.984 176.600 0.234 0.000 0.919 217 E CA -0.186 56.335 56.400 0.203 0.000 0.781 217 E CB 1.422 31.257 29.700 0.226 0.000 1.140 217 E HN 0.725 nan 8.360 nan 0.000 0.402 218 A N 3.557 126.488 122.820 0.186 0.000 2.313 218 A HA 0.395 4.715 4.320 0.001 0.000 0.323 218 A C -0.530 177.033 177.584 -0.034 0.000 1.133 218 A CA -0.671 51.414 52.037 0.080 0.000 0.847 218 A CB 1.141 20.088 19.000 -0.089 0.000 1.308 218 A HN 0.729 nan 8.150 nan 0.000 0.475 219 Q N 0.523 120.106 119.800 -0.362 0.000 2.361 219 Q HA 0.290 4.631 4.340 0.001 0.000 0.276 219 Q C 0.193 176.043 176.000 -0.250 0.000 1.022 219 Q CA 0.239 55.649 55.803 -0.655 0.000 0.898 219 Q CB 0.725 29.093 28.738 -0.616 0.000 1.246 219 Q HN 0.678 nan 8.270 nan 0.000 0.410 220 S N 1.953 117.529 115.700 -0.208 0.000 2.617 220 S HA 0.377 4.848 4.470 0.001 0.000 0.283 220 S C -1.901 172.674 174.600 -0.042 0.000 1.189 220 S CA -1.793 56.372 58.200 -0.059 0.000 1.036 220 S CB 0.903 64.101 63.200 -0.004 0.000 1.014 220 S HN 0.443 nan 8.310 nan 0.000 0.522 221 P HA 0.250 nan 4.420 nan 0.000 0.245 221 P C -0.465 176.909 177.300 0.123 0.000 1.206 221 P CA 0.339 63.487 63.100 0.080 0.000 0.781 221 P CB 0.040 31.768 31.700 0.046 0.000 0.994 222 L N -0.574 120.679 121.223 0.050 0.000 2.455 222 L HA 0.332 4.673 4.340 0.001 0.000 0.264 222 L C 1.474 178.371 176.870 0.045 0.000 0.968 222 L CA -0.723 54.149 54.840 0.054 0.000 0.827 222 L CB 2.312 44.364 42.059 -0.013 0.000 1.317 222 L HN -0.369 nan 8.230 nan 0.000 0.407 223 Q N 1.943 121.776 119.800 0.054 0.000 2.181 223 Q HA -0.104 4.236 4.340 0.001 0.000 0.205 223 Q C 1.545 177.568 176.000 0.040 0.000 0.980 223 Q CA 2.111 57.942 55.803 0.047 0.000 0.862 223 Q CB 0.020 28.786 28.738 0.048 0.000 0.905 223 Q HN 0.876 nan 8.270 nan 0.000 0.429 224 G N -0.350 108.468 108.800 0.029 0.000 3.383 224 G HA2 0.086 4.047 3.960 0.001 0.000 0.251 224 G HA3 0.086 4.047 3.960 0.001 0.000 0.251 224 G C -0.408 174.502 174.900 0.018 0.000 1.203 224 G CA -0.087 45.025 45.100 0.021 0.000 0.852 224 G HN 0.323 nan 8.290 nan 0.000 0.531 225 E N -0.341 119.880 120.200 0.034 0.000 2.356 225 E HA 0.593 4.943 4.350 0.001 0.000 0.275 225 E C -1.659 174.994 176.600 0.089 0.000 0.904 225 E CA -0.932 55.497 56.400 0.050 0.000 0.757 225 E CB 2.280 32.004 29.700 0.040 0.000 1.232 225 E HN 0.020 nan 8.360 nan 0.000 0.442 226 I N 2.547 123.206 120.570 0.148 0.000 2.603 226 I HA 0.508 4.678 4.170 0.001 0.000 0.300 226 I C -1.014 175.272 176.117 0.282 0.000 1.017 226 I CA -0.904 60.519 61.300 0.206 0.000 1.098 226 I CB 1.382 39.512 38.000 0.216 0.000 1.279 226 I HN 0.540 nan 8.210 nan 0.000 0.437 227 R N 7.363 127.983 120.500 0.200 0.000 2.494 227 R HA 0.562 4.902 4.340 0.001 0.000 0.305 227 R C -1.538 174.837 176.300 0.125 0.000 0.959 227 R CA -0.691 55.497 56.100 0.148 0.000 0.864 227 R CB 1.335 31.687 30.300 0.087 0.000 1.159 227 R HN 0.639 nan 8.270 nan 0.000 0.446 228 L N 3.690 124.934 121.223 0.035 0.000 2.417 228 L HA 0.108 4.448 4.340 0.001 0.000 0.268 228 L C 1.478 178.392 176.870 0.074 0.000 1.158 228 L CA -0.235 54.629 54.840 0.040 0.000 0.819 228 L CB 1.078 43.104 42.059 -0.055 0.000 1.112 228 L HN 0.721 nan 8.230 nan 0.000 0.458 229 Q N 1.592 121.445 119.800 0.089 0.000 2.124 229 Q HA -0.171 4.170 4.340 0.001 0.000 0.202 229 Q C 2.037 178.084 176.000 0.078 0.000 0.977 229 Q CA 2.079 57.929 55.803 0.080 0.000 0.850 229 Q CB 0.007 28.793 28.738 0.080 0.000 0.901 229 Q HN 0.841 nan 8.270 nan 0.000 0.429 230 S N -0.280 115.454 115.700 0.056 0.000 2.382 230 S HA -0.152 4.319 4.470 0.001 0.000 0.228 230 S C 1.419 176.022 174.600 0.005 0.000 1.027 230 S CA 1.290 59.509 58.200 0.032 0.000 0.991 230 S CB -0.419 62.800 63.200 0.032 0.000 0.823 230 S HN 0.381 nan 8.310 nan 0.000 0.469 231 D N 0.832 121.253 120.400 0.035 0.000 2.149 231 D HA -0.024 4.616 4.640 0.001 0.000 0.201 231 D C 1.759 177.914 176.300 -0.242 0.000 0.972 231 D CA 1.316 55.314 54.000 -0.003 0.000 0.835 231 D CB -0.640 40.283 40.800 0.206 0.000 0.966 231 D HN 0.668 nan 8.370 nan 0.000 0.476 232 H N 0.623 119.584 119.070 -0.182 0.000 2.319 232 H HA -0.055 4.502 4.556 0.001 0.000 0.299 232 H C 2.113 177.282 175.328 -0.266 0.000 1.092 232 H CA 1.514 57.438 56.048 -0.206 0.000 1.302 232 H CB -0.267 29.433 29.762 -0.104 0.000 1.373 232 H HN 0.039 nan 8.280 nan 0.000 0.497 233 L N -0.417 120.764 121.223 -0.069 0.000 2.027 233 L HA -0.129 4.212 4.340 0.001 0.000 0.206 233 L C 2.570 179.271 176.870 -0.282 0.000 1.074 233 L CA 0.943 55.715 54.840 -0.114 0.000 0.745 233 L CB -0.401 41.652 42.059 -0.009 0.000 0.898 233 L HN 0.292 nan 8.230 nan 0.000 0.433 234 L N -0.071 120.937 121.223 -0.358 0.000 2.083 234 L HA -0.185 4.156 4.340 0.001 0.000 0.209 234 L C 2.795 179.164 176.870 -0.836 0.000 1.083 234 L CA 1.118 55.688 54.840 -0.449 0.000 0.752 234 L CB -0.737 41.145 42.059 -0.295 0.000 0.899 234 L HN 0.237 nan 8.230 nan 0.000 0.433 235 A N -0.232 121.757 122.820 -1.385 0.000 2.067 235 A HA -0.134 4.186 4.320 0.001 0.000 0.219 235 A C 2.341 179.536 177.584 -0.648 0.000 1.158 235 A CA 1.394 52.497 52.037 -1.556 0.000 0.661 235 A CB -0.286 17.865 19.000 -1.415 0.000 0.801 235 A HN 0.398 nan 8.150 nan 0.000 0.452 236 R N -1.178 119.028 120.500 -0.490 0.000 2.342 236 R HA 0.104 4.444 4.340 0.001 0.000 0.204 236 R C 0.077 176.270 176.300 -0.178 0.000 0.882 236 R CA -0.062 55.859 56.100 -0.298 0.000 1.041 236 R CB 0.256 30.356 30.300 -0.333 0.000 1.188 236 R HN 0.459 nan 8.270 nan 0.000 0.598 237 D N 1.457 121.756 120.400 -0.169 0.000 2.424 237 D HA -0.001 4.640 4.640 0.001 0.000 0.244 237 D C -1.745 174.517 176.300 -0.063 0.000 1.134 237 D CA -1.587 52.357 54.000 -0.093 0.000 0.881 237 D CB 1.565 42.318 40.800 -0.078 0.000 1.191 237 D HN -0.148 nan 8.370 nan 0.000 0.445 238 P HA -0.151 nan 4.420 nan 0.000 0.218 238 P C 1.104 178.396 177.300 -0.014 0.000 1.146 238 P CA 1.232 64.319 63.100 -0.021 0.000 0.813 238 P CB 0.214 31.905 31.700 -0.015 0.000 0.778 239 Q N -1.409 118.382 119.800 -0.016 0.000 2.167 239 Q HA -0.090 4.251 4.340 0.001 0.000 0.202 239 Q C 1.458 177.456 176.000 -0.003 0.000 0.970 239 Q CA 2.011 57.808 55.803 -0.010 0.000 0.855 239 Q CB -0.350 28.382 28.738 -0.010 0.000 0.911 239 Q HN 0.405 nan 8.270 nan 0.000 0.438 240 T N -4.665 109.889 114.554 0.000 0.000 2.969 240 T HA 0.379 4.729 4.350 0.001 0.000 0.258 240 T C 1.731 176.480 174.700 0.082 0.000 0.962 240 T CA 0.278 62.403 62.100 0.041 0.000 0.903 240 T CB 0.253 69.155 68.868 0.056 0.000 1.177 240 T HN 0.142 nan 8.240 nan 0.000 0.511 241 A N 1.001 123.834 122.820 0.022 0.000 1.933 241 A HA -0.021 4.299 4.320 0.001 0.000 0.218 241 A C 2.473 180.124 177.584 0.111 0.000 1.175 241 A CA 1.523 53.580 52.037 0.033 0.000 0.628 241 A CB -1.397 17.586 19.000 -0.028 0.000 0.814 241 A HN 0.661 nan 8.150 nan 0.000 0.444 242 c N -1.426 117.220 118.600 0.076 0.000 2.457 242 c HA 0.010 4.581 4.570 0.001 0.000 0.278 242 c C 2.673 176.812 174.090 0.081 0.000 1.309 242 c CA 1.204 57.575 56.329 0.071 0.000 1.735 242 c CB -0.829 41.706 42.510 0.043 0.000 1.992 242 c HN 0.761 nan 8.230 nan 0.000 0.493 243 E N 0.123 120.377 120.200 0.090 0.000 2.077 243 E HA -0.181 4.170 4.350 0.001 0.000 0.193 243 E C 2.027 178.681 176.600 0.089 0.000 0.989 243 E CA 1.183 57.634 56.400 0.085 0.000 0.800 243 E CB -0.393 29.337 29.700 0.049 0.000 0.746 243 E HN 0.722 nan 8.360 nan 0.000 0.452 244 W N 1.386 122.660 121.300 -0.044 0.000 2.318 244 W HA -0.256 4.405 4.660 0.001 0.000 0.313 244 W C 2.108 178.568 176.519 -0.099 0.000 1.221 244 W CA 2.108 59.431 57.345 -0.037 0.000 1.266 244 W CB -0.439 29.059 29.460 0.065 0.000 1.150 244 W HN 0.286 nan 8.180 nan 0.000 0.496 245 Q N 0.357 120.289 119.800 0.220 0.000 2.230 245 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 245 Q C 2.250 178.181 176.000 -0.115 0.000 0.963 245 Q CA 2.006 57.862 55.803 0.088 0.000 0.866 245 Q CB -0.274 28.532 28.738 0.112 0.000 0.931 245 Q HN 0.194 nan 8.270 nan 0.000 0.452 246 S N -0.559 115.082 115.700 -0.098 0.000 2.507 246 S HA -0.064 4.406 4.470 0.001 0.000 0.235 246 S C 1.663 176.128 174.600 -0.225 0.000 0.988 246 S CA 0.481 58.602 58.200 -0.131 0.000 0.944 246 S CB -0.024 63.145 63.200 -0.052 0.000 0.762 246 S HN 0.321 nan 8.310 nan 0.000 0.526 247 M N 1.417 120.784 119.600 -0.389 0.000 2.447 247 M HA 0.280 4.760 4.480 0.001 0.000 0.264 247 M C 0.477 176.550 176.300 -0.379 0.000 1.095 247 M CA 0.060 55.016 55.300 -0.572 0.000 1.125 247 M CB -1.081 30.650 32.600 -1.449 0.000 1.389 247 M HN 0.100 nan 8.290 nan 0.000 0.459 248 V N 3.063 122.803 119.914 -0.289 0.000 2.529 248 V HA 0.001 4.121 4.120 0.001 0.000 0.292 248 V C 0.783 176.767 176.094 -0.182 0.000 1.028 248 V CA 0.087 62.272 62.300 -0.192 0.000 1.074 248 V CB -0.353 31.291 31.823 -0.298 0.000 0.958 248 V HN 0.619 nan 8.190 nan 0.000 0.481 249 N N 3.337 121.970 118.700 -0.112 0.000 2.710 249 N HA -0.208 4.533 4.740 0.001 0.000 0.249 249 N C 0.054 175.503 175.510 -0.103 0.000 1.059 249 N CA 0.933 53.930 53.050 -0.088 0.000 0.720 249 N CB -0.881 37.559 38.487 -0.078 0.000 0.983 249 N HN 0.766 nan 8.380 nan 0.000 0.544 250 N N 0.337 118.962 118.700 -0.125 0.000 2.765 250 N HA 0.198 4.939 4.740 0.001 0.000 0.277 250 N C 0.781 176.220 175.510 -0.118 0.000 1.750 250 N CA -0.284 52.692 53.050 -0.123 0.000 0.827 250 N CB 0.636 39.033 38.487 -0.150 0.000 1.200 250 N HN 0.249 nan 8.380 nan 0.000 0.494 251 Q N 1.065 120.814 119.800 -0.085 0.000 2.135 251 Q HA 0.093 4.433 4.340 0.001 0.000 0.204 251 Q C -1.136 174.834 176.000 -0.048 0.000 0.981 251 Q CA 1.914 57.676 55.803 -0.067 0.000 0.856 251 Q CB -0.449 28.265 28.738 -0.039 0.000 0.902 251 Q HN 0.358 nan 8.270 nan 0.000 0.425 252 P HA -0.135 nan 4.420 nan 0.000 0.217 252 P C 0.622 177.875 177.300 -0.078 0.000 1.150 252 P CA 1.432 64.503 63.100 -0.048 0.000 0.832 252 P CB -0.053 31.616 31.700 -0.052 0.000 0.787 253 K N -0.033 120.297 120.400 -0.117 0.000 2.025 253 K HA -0.099 4.222 4.320 0.001 0.000 0.207 253 K C 2.019 178.504 176.600 -0.192 0.000 1.049 253 K CA 1.228 57.405 56.287 -0.184 0.000 0.933 253 K CB -0.594 31.786 32.500 -0.200 0.000 0.714 253 K HN 0.005 nan 8.250 nan 0.000 0.438 254 I N 1.372 121.855 120.570 -0.145 0.000 2.118 254 I HA -0.379 3.792 4.170 0.001 0.000 0.241 254 I C 2.565 178.742 176.117 0.100 0.000 1.070 254 I CA 1.633 62.887 61.300 -0.077 0.000 1.327 254 I CB -0.370 37.548 38.000 -0.137 0.000 1.034 254 I HN 0.350 nan 8.210 nan 0.000 0.405 255 Q N 0.244 120.113 119.800 0.115 0.000 2.030 255 Q HA -0.244 4.097 4.340 0.001 0.000 0.204 255 Q C 2.171 178.236 176.000 0.109 0.000 0.986 255 Q CA 1.874 57.797 55.803 0.200 0.000 0.843 255 Q CB -0.410 28.401 28.738 0.122 0.000 0.904 255 Q HN 0.523 nan 8.270 nan 0.000 0.420 256 N N 0.458 119.152 118.700 -0.010 0.000 2.106 256 N HA -0.160 4.581 4.740 0.001 0.000 0.188 256 N C 1.708 177.143 175.510 -0.125 0.000 1.029 256 N CA 1.031 54.039 53.050 -0.070 0.000 0.848 256 N CB 0.148 38.563 38.487 -0.120 0.000 1.007 256 N HN 0.100 nan 8.380 nan 0.000 0.423 257 R N 0.094 120.446 120.500 -0.246 0.000 2.073 257 R HA -0.056 4.284 4.340 0.001 0.000 0.229 257 R C 2.084 178.365 176.300 -0.031 0.000 1.120 257 R CA 0.452 56.308 56.100 -0.408 0.000 0.967 257 R CB -1.409 28.241 30.300 -1.084 0.000 0.862 257 R HN 0.306 nan 8.270 nan 0.000 0.436 258 F N 1.639 121.577 119.950 -0.019 0.000 2.095 258 F HA -0.181 4.347 4.527 0.001 0.000 0.298 258 F C 2.247 178.077 175.800 0.050 0.000 1.104 258 F CA 1.463 59.525 58.000 0.104 0.000 1.232 258 F CB -0.498 38.654 39.000 0.253 0.000 0.987 258 F HN 0.047 nan 8.300 nan 0.000 0.475 259 A N 0.200 123.027 122.820 0.012 0.000 1.902 259 A HA -0.042 4.279 4.320 0.001 0.000 0.217 259 A C 2.413 179.940 177.584 -0.095 0.000 1.181 259 A CA 1.875 53.855 52.037 -0.095 0.000 0.623 259 A CB -1.575 17.421 19.000 -0.007 0.000 0.818 259 A HN 0.495 nan 8.150 nan 0.000 0.443 260 A N -1.025 121.767 122.820 -0.047 0.000 1.902 260 A HA -0.062 4.259 4.320 0.001 0.000 0.217 260 A C 2.289 179.889 177.584 0.027 0.000 1.181 260 A CA 2.268 54.300 52.037 -0.008 0.000 0.623 260 A CB -1.105 17.885 19.000 -0.016 0.000 0.818 260 A HN 0.443 nan 8.150 nan 0.000 0.443 261 T N -0.271 114.306 114.554 0.038 0.000 2.896 261 T HA -0.039 4.311 4.350 0.001 0.000 0.263 261 T C 1.941 176.649 174.700 0.013 0.000 1.050 261 T CA 1.231 63.411 62.100 0.134 0.000 1.140 261 T CB -0.194 68.832 68.868 0.263 0.000 0.877 261 T HN 0.227 nan 8.240 nan 0.000 0.457 262 M N 1.596 121.059 119.600 -0.228 0.000 2.149 262 M HA -0.053 4.428 4.480 0.001 0.000 0.261 262 M C 2.655 178.912 176.300 -0.071 0.000 1.064 262 M CA 1.141 56.276 55.300 -0.275 0.000 1.102 262 M CB -1.387 30.860 32.600 -0.589 0.000 1.369 262 M HN 0.287 nan 8.290 nan 0.000 0.408 263 S N 0.191 115.872 115.700 -0.033 0.000 2.368 263 S HA -0.193 4.278 4.470 0.001 0.000 0.225 263 S C 2.011 176.639 174.600 0.046 0.000 1.030 263 S CA 1.705 59.931 58.200 0.044 0.000 0.999 263 S CB -0.146 63.100 63.200 0.077 0.000 0.844 263 S HN 0.487 nan 8.310 nan 0.000 0.459 264 K N -0.099 120.341 120.400 0.068 0.000 2.063 264 K HA -0.154 4.167 4.320 0.001 0.000 0.208 264 K C 2.273 178.952 176.600 0.131 0.000 1.048 264 K CA 1.759 58.091 56.287 0.075 0.000 0.928 264 K CB -0.302 32.278 32.500 0.134 0.000 0.713 264 K HN 0.451 nan 8.250 nan 0.000 0.442 265 M N 0.718 120.466 119.600 0.247 0.000 2.132 265 M HA -0.045 4.436 4.480 0.001 0.000 0.263 265 M C 1.886 178.261 176.300 0.124 0.000 1.065 265 M CA 1.871 57.342 55.300 0.286 0.000 1.122 265 M CB -0.209 32.498 32.600 0.178 0.000 1.365 265 M HN 0.202 nan 8.290 nan 0.000 0.411 266 A N -0.416 122.454 122.820 0.085 0.000 2.125 266 A HA -0.039 4.282 4.320 0.001 0.000 0.219 266 A C 1.889 179.488 177.584 0.025 0.000 1.156 266 A CA 1.345 53.429 52.037 0.077 0.000 0.671 266 A CB -0.931 18.131 19.000 0.103 0.000 0.794 266 A HN 0.599 nan 8.150 nan 0.000 0.459 267 L N -0.527 120.680 121.223 -0.027 0.000 2.693 267 L HA 0.258 4.599 4.340 0.001 0.000 0.235 267 L C -0.084 176.695 176.870 -0.152 0.000 1.127 267 L CA -0.462 54.316 54.840 -0.104 0.000 0.914 267 L CB 0.015 41.971 42.059 -0.173 0.000 1.193 267 L HN 0.220 nan 8.230 nan 0.000 0.502 268 L N 1.088 122.206 121.223 -0.176 0.000 2.578 268 L HA -0.007 4.334 4.340 0.001 0.000 0.279 268 L C 1.462 178.132 176.870 -0.334 0.000 1.227 268 L CA 1.074 55.664 54.840 -0.418 0.000 0.900 268 L CB -0.066 41.689 42.059 -0.507 0.000 1.144 268 L HN 0.446 nan 8.230 nan 0.000 0.496 269 G N 1.586 110.164 108.800 -0.371 0.000 2.179 269 G HA2 -0.199 3.762 3.960 0.001 0.000 0.260 269 G HA3 -0.199 3.762 3.960 0.001 0.000 0.260 269 G C 0.231 175.144 174.900 0.023 0.000 0.977 269 G CA -0.151 44.965 45.100 0.027 0.000 0.641 269 G HN 0.543 nan 8.290 nan 0.000 0.533 270 Q N -0.326 119.440 119.800 -0.057 0.000 2.572 270 Q HA 0.662 5.002 4.340 0.001 0.000 0.284 270 Q C -1.389 174.556 176.000 -0.092 0.000 1.091 270 Q CA -0.603 55.165 55.803 -0.058 0.000 0.840 270 Q CB 1.789 30.481 28.738 -0.076 0.000 1.433 270 Q HN 0.249 nan 8.270 nan 0.000 0.471 271 D N 0.143 120.480 120.400 -0.105 0.000 2.386 271 D HA 0.129 4.769 4.640 0.001 0.000 0.247 271 D C 0.154 176.349 176.300 -0.175 0.000 1.336 271 D CA -0.282 53.645 54.000 -0.123 0.000 0.976 271 D CB 0.814 41.572 40.800 -0.071 0.000 1.257 271 D HN 0.539 nan 8.370 nan 0.000 0.570 272 K N 0.913 121.140 120.400 -0.288 0.000 2.362 272 K HA -0.114 4.207 4.320 0.001 0.000 0.200 272 K C 1.200 177.654 176.600 -0.243 0.000 1.046 272 K CA 1.533 57.541 56.287 -0.465 0.000 0.952 272 K CB -0.311 31.625 32.500 -0.941 0.000 0.753 272 K HN 0.312 nan 8.250 nan 0.000 0.466 273 T N -1.334 113.132 114.554 -0.146 0.000 3.118 273 T HA 0.093 4.444 4.350 0.001 0.000 0.260 273 T C 1.263 175.942 174.700 -0.036 0.000 1.139 273 T CA 0.179 62.240 62.100 -0.066 0.000 1.085 273 T CB 0.043 68.881 68.868 -0.051 0.000 0.934 273 T HN 0.171 nan 8.240 nan 0.000 0.518 274 K N 0.494 120.866 120.400 -0.046 0.000 2.358 274 K HA 0.402 4.722 4.320 0.001 0.000 0.200 274 K C 0.307 176.901 176.600 -0.009 0.000 1.030 274 K CA -0.056 56.218 56.287 -0.022 0.000 1.097 274 K CB 0.590 33.077 32.500 -0.023 0.000 0.862 274 K HN 0.420 nan 8.250 nan 0.000 0.534 275 L N 0.709 121.930 121.223 -0.003 0.000 2.298 275 L HA 0.538 4.879 4.340 0.001 0.000 0.268 275 L C 0.053 176.993 176.870 0.117 0.000 1.010 275 L CA -1.167 53.698 54.840 0.041 0.000 0.812 275 L CB 1.381 43.458 42.059 0.030 0.000 1.331 275 L HN -0.176 nan 8.230 nan 0.000 0.450 276 I N 0.618 121.244 120.570 0.094 0.000 2.404 276 I HA 0.162 4.332 4.170 0.001 0.000 0.293 276 I C -0.616 175.474 176.117 -0.044 0.000 0.992 276 I CA -0.515 60.816 61.300 0.052 0.000 1.149 276 I CB 1.824 39.821 38.000 -0.005 0.000 1.315 276 I HN 0.518 nan 8.210 nan 0.000 0.446 277 D N 5.610 125.935 120.400 -0.126 0.000 2.346 277 D HA 0.082 4.723 4.640 0.001 0.000 0.260 277 D C -0.083 176.019 176.300 -0.331 0.000 1.252 277 D CA 0.028 53.706 54.000 -0.536 0.000 0.895 277 D CB 0.707 41.269 40.800 -0.397 0.000 1.097 277 D HN 0.498 nan 8.370 nan 0.000 0.489 278 c N 2.929 121.329 118.600 -0.333 0.000 2.742 278 c HA 0.146 4.717 4.570 0.001 0.000 0.283 278 c C 2.073 176.154 174.090 -0.014 0.000 1.451 278 c CA -0.433 55.844 56.329 -0.088 0.000 1.785 278 c CB -1.133 41.411 42.510 0.057 0.000 2.664 278 c HN 0.586 nan 8.230 nan 0.000 0.544 279 S N 2.223 117.845 115.700 -0.131 0.000 2.419 279 S HA -0.189 4.281 4.470 0.001 0.000 0.235 279 S C 1.593 176.183 174.600 -0.016 0.000 1.019 279 S CA 2.003 60.173 58.200 -0.049 0.000 0.982 279 S CB -0.275 62.856 63.200 -0.115 0.000 0.789 279 S HN 0.898 nan 8.310 nan 0.000 0.490 280 D N 1.168 121.554 120.400 -0.023 0.000 2.378 280 D HA -0.018 4.622 4.640 0.001 0.000 0.227 280 D C 1.297 177.617 176.300 0.034 0.000 1.012 280 D CA 0.213 54.219 54.000 0.010 0.000 0.905 280 D CB -0.386 40.428 40.800 0.023 0.000 0.895 280 D HN 0.317 nan 8.370 nan 0.000 0.532 281 V N 0.451 120.351 119.914 -0.023 0.000 3.052 281 V HA 0.012 4.132 4.120 0.001 0.000 0.254 281 V C 1.145 177.224 176.094 -0.026 0.000 1.100 281 V CA 0.111 62.345 62.300 -0.109 0.000 1.112 281 V CB -0.341 31.258 31.823 -0.372 0.000 0.738 281 V HN 0.198 nan 8.190 nan 0.000 0.469 282 I N 2.317 122.870 120.570 -0.028 0.000 2.618 282 I HA 0.174 4.345 4.170 0.001 0.000 0.284 282 I C -2.091 173.996 176.117 -0.050 0.000 1.146 282 I CA -2.499 58.747 61.300 -0.089 0.000 1.425 282 I CB -0.270 37.670 38.000 -0.100 0.000 1.383 282 I HN 0.102 nan 8.210 nan 0.000 0.562 283 P HA 0.044 nan 4.420 nan 0.000 0.269 283 P C -0.282 176.993 177.300 -0.041 0.000 1.217 283 P CA -0.064 63.017 63.100 -0.033 0.000 0.783 283 P CB 0.234 31.905 31.700 -0.048 0.000 0.898 284 T N 3.788 118.328 114.554 -0.022 0.000 2.799 284 T HA 0.234 4.584 4.350 0.001 0.000 0.296 284 T C -2.025 172.653 174.700 -0.036 0.000 0.947 284 T CA -0.686 61.400 62.100 -0.024 0.000 1.141 284 T CB -0.537 68.325 68.868 -0.011 0.000 0.891 284 T HN 0.304 nan 8.240 nan 0.000 0.533 285 P HA 0.303 nan 4.420 nan 0.000 0.274 285 P C -2.365 174.918 177.300 -0.029 0.000 1.231 285 P CA -1.390 61.679 63.100 -0.051 0.000 0.790 285 P CB -0.243 31.422 31.700 -0.059 0.000 0.951 286 P HA 0.251 nan 4.420 nan 0.000 0.274 286 P C -0.817 176.483 177.300 0.001 0.000 1.237 286 P CA -0.345 62.748 63.100 -0.011 0.000 0.793 286 P CB 0.404 32.097 31.700 -0.012 0.000 0.977 287 A N 1.880 124.703 122.820 0.005 0.000 2.322 287 A HA 0.331 4.652 4.320 0.001 0.000 0.269 287 A C -0.113 177.483 177.584 0.019 0.000 1.094 287 A CA -0.482 51.562 52.037 0.013 0.000 0.807 287 A CB -0.279 18.726 19.000 0.008 0.000 1.047 287 A HN 0.561 nan 8.150 nan 0.000 0.487 288 L N 1.452 122.690 121.223 0.025 0.000 2.693 288 L HA 0.032 4.373 4.340 0.001 0.000 0.292 288 L C 0.337 177.220 176.870 0.021 0.000 1.243 288 L CA 0.889 55.745 54.840 0.027 0.000 0.903 288 L CB 0.018 42.090 42.059 0.022 0.000 1.160 288 L HN 0.548 nan 8.230 nan 0.000 0.496 289 V N 3.241 123.169 119.914 0.023 0.000 2.348 289 V HA 0.895 5.016 4.120 0.001 0.000 0.270 289 V C 0.610 176.725 176.094 0.035 0.000 1.037 289 V CA -0.027 62.288 62.300 0.024 0.000 0.872 289 V CB 0.027 31.864 31.823 0.022 0.000 1.002 289 V HN 1.255 nan 8.190 nan 0.000 0.464 290 G N 3.037 111.858 108.800 0.035 0.000 2.629 290 G HA2 0.449 4.410 3.960 0.001 0.000 0.686 290 G HA3 0.449 4.410 3.960 0.001 0.000 0.686 290 G C -0.335 174.595 174.900 0.051 0.000 1.232 290 G CA -0.304 44.829 45.100 0.056 0.000 0.803 290 G HN 1.879 nan 8.290 nan 0.000 0.638 291 A N 0.374 123.228 122.820 0.057 0.000 2.316 291 A HA 0.993 5.313 4.320 0.001 0.000 0.284 291 A C 0.963 178.664 177.584 0.194 0.000 1.115 291 A CA 0.905 52.987 52.037 0.075 0.000 0.812 291 A CB 0.869 19.893 19.000 0.040 0.000 1.064 291 A HN 2.588 nan 8.150 nan 0.000 0.489 292 A N 2.094 124.993 122.820 0.131 0.000 2.371 292 A HA 0.681 5.002 4.320 0.001 0.000 0.257 292 A C 0.193 177.890 177.584 0.189 0.000 1.089 292 A CA -0.059 52.046 52.037 0.114 0.000 0.794 292 A CB 0.021 19.029 19.000 0.012 0.000 1.029 292 A HN 1.388 nan 8.150 nan 0.000 0.488 293 H N -0.380 118.695 119.070 0.008 0.000 2.932 293 H HA 0.448 5.005 4.556 0.001 0.000 0.307 293 H C -1.569 173.765 175.328 0.011 0.000 1.391 293 H CA -1.050 55.010 56.048 0.020 0.000 1.130 293 H CB 0.177 29.948 29.762 0.016 0.000 1.836 293 H HN 0.490 nan 8.280 nan 0.000 0.522 294 L N 1.451 122.749 121.223 0.124 0.000 2.439 294 L HA 0.280 4.620 4.340 0.001 0.000 0.269 294 L C -2.124 174.750 176.870 0.008 0.000 1.179 294 L CA -1.723 53.126 54.840 0.015 0.000 0.828 294 L CB 0.222 42.343 42.059 0.104 0.000 1.106 294 L HN 0.332 nan 8.230 nan 0.000 0.467 295 P HA 0.033 nan 4.420 nan 0.000 0.270 295 P C -0.686 176.707 177.300 0.156 0.000 1.223 295 P CA -0.426 62.621 63.100 -0.088 0.000 0.785 295 P CB 0.451 31.946 31.700 -0.341 0.000 0.923 296 A N 1.680 124.605 122.820 0.175 0.000 2.565 296 A HA 0.379 4.699 4.320 0.001 0.000 0.237 296 A C 1.528 179.277 177.584 0.275 0.000 1.053 296 A CA 0.896 53.047 52.037 0.190 0.000 0.755 296 A CB -1.623 17.455 19.000 0.131 0.000 0.980 296 A HN 0.896 nan 8.150 nan 0.000 0.506 297 G N 0.646 109.561 108.800 0.192 0.000 2.176 297 G HA2 -0.221 3.740 3.960 0.001 0.000 0.253 297 G HA3 -0.221 3.740 3.960 0.001 0.000 0.253 297 G C -0.045 174.864 174.900 0.014 0.000 0.979 297 G CA 0.455 45.608 45.100 0.089 0.000 0.641 297 G HN 0.677 nan 8.290 nan 0.000 0.530 298 F N 1.284 121.241 119.950 0.011 0.000 2.450 298 F HA 0.794 5.321 4.527 0.001 0.000 0.328 298 F C 0.864 176.668 175.800 0.007 0.000 1.068 298 F CA -0.238 57.762 58.000 0.001 0.000 1.007 298 F CB 2.017 41.014 39.000 -0.005 0.000 1.251 298 F HN 0.438 nan 8.300 nan 0.000 0.492 299 S N 0.383 116.187 115.700 0.173 0.000 2.671 299 S HA 0.383 4.854 4.470 0.001 0.000 0.277 299 S C 0.035 174.681 174.600 0.078 0.000 1.165 299 S CA -0.760 57.500 58.200 0.100 0.000 0.822 299 S CB 0.990 64.214 63.200 0.039 0.000 1.150 299 S HN 0.625 nan 8.310 nan 0.000 0.479 300 L N 2.084 123.338 121.223 0.051 0.000 2.261 300 L HA -0.009 4.332 4.340 0.001 0.000 0.216 300 L C 2.470 179.322 176.870 -0.031 0.000 1.114 300 L CA 2.445 57.291 54.840 0.010 0.000 0.777 300 L CB -0.672 41.414 42.059 0.044 0.000 0.910 300 L HN 0.921 nan 8.230 nan 0.000 0.440 301 S N -2.289 113.402 115.700 -0.014 0.000 2.474 301 S HA -0.116 4.354 4.470 0.001 0.000 0.235 301 S C 1.417 175.992 174.600 -0.041 0.000 0.997 301 S CA 0.917 59.099 58.200 -0.030 0.000 0.949 301 S CB -0.528 62.656 63.200 -0.027 0.000 0.766 301 S HN 0.505 nan 8.310 nan 0.000 0.517 302 D N 1.279 121.668 120.400 -0.018 0.000 2.349 302 D HA 0.157 4.798 4.640 0.001 0.000 0.224 302 D C -0.039 176.242 176.300 -0.031 0.000 1.029 302 D CA 0.216 54.223 54.000 0.012 0.000 0.879 302 D CB 0.282 41.171 40.800 0.149 0.000 0.906 302 D HN 0.288 nan 8.370 nan 0.000 0.528 303 V N 1.706 121.537 119.914 -0.139 0.000 2.465 303 V HA 0.073 4.193 4.120 0.001 0.000 0.279 303 V C 0.597 176.548 176.094 -0.239 0.000 1.045 303 V CA -0.485 61.631 62.300 -0.307 0.000 0.938 303 V CB 1.627 33.036 31.823 -0.690 0.000 0.986 303 V HN -0.069 nan 8.190 nan 0.000 0.467 304 E N 4.739 124.814 120.200 -0.208 0.000 1.932 304 E HA 0.167 4.518 4.350 0.001 0.000 0.259 304 E C -0.322 176.194 176.600 -0.140 0.000 1.099 304 E CA -0.222 56.090 56.400 -0.146 0.000 0.970 304 E CB 0.361 29.985 29.700 -0.128 0.000 1.143 304 E HN 0.653 nan 8.360 nan 0.000 0.441 305 Q N 0.844 120.576 119.800 -0.114 0.000 2.286 305 Q HA 0.094 4.435 4.340 0.001 0.000 0.290 305 Q C 0.500 176.497 176.000 -0.006 0.000 1.049 305 Q CA 0.189 55.978 55.803 -0.023 0.000 0.923 305 Q CB 0.972 29.724 28.738 0.023 0.000 1.183 305 Q HN 0.536 nan 8.270 nan 0.000 0.383 306 A N 1.984 124.820 122.820 0.026 0.000 2.551 306 A HA 0.117 4.438 4.320 0.001 0.000 0.252 306 A C 0.041 177.636 177.584 0.018 0.000 1.199 306 A CA -0.291 51.742 52.037 -0.007 0.000 0.972 306 A CB 0.618 19.583 19.000 -0.058 0.000 1.153 306 A HN 0.738 nan 8.150 nan 0.000 0.559 307 c N 0.765 119.398 118.600 0.055 0.000 2.255 307 c HA 0.671 5.241 4.570 0.001 0.000 0.326 307 c C 1.818 175.931 174.090 0.039 0.000 1.258 307 c CA 0.013 56.372 56.329 0.049 0.000 1.676 307 c CB -0.010 42.540 42.510 0.067 0.000 2.314 307 c HN 0.615 nan 8.230 nan 0.000 0.509 308 A N 4.464 127.299 122.820 0.024 0.000 1.930 308 A HA 0.129 4.450 4.320 0.001 0.000 0.217 308 A C 2.177 179.774 177.584 0.021 0.000 1.175 308 A CA 1.759 53.808 52.037 0.019 0.000 0.627 308 A CB -0.544 18.464 19.000 0.012 0.000 0.815 308 A HN 1.345 nan 8.150 nan 0.000 0.443 309 A N -1.483 121.349 122.820 0.021 0.000 2.119 309 A HA 0.305 4.626 4.320 0.001 0.000 0.216 309 A C 0.785 178.381 177.584 0.019 0.000 1.152 309 A CA 1.426 53.474 52.037 0.018 0.000 0.708 309 A CB -0.130 18.879 19.000 0.016 0.000 0.805 309 A HN 0.344 nan 8.150 nan 0.000 0.460 310 T N 0.752 115.322 114.554 0.027 0.000 3.237 310 T HA 0.453 4.804 4.350 0.001 0.000 0.319 310 T C -3.163 171.564 174.700 0.044 0.000 1.037 310 T CA -0.899 61.216 62.100 0.024 0.000 1.048 310 T CB 2.057 70.931 68.868 0.011 0.000 1.081 310 T HN -0.112 nan 8.240 nan 0.000 0.455 311 P HA 0.245 nan 4.420 nan 0.000 0.268 311 P C -0.370 176.996 177.300 0.111 0.000 1.205 311 P CA -0.540 62.610 63.100 0.083 0.000 0.771 311 P CB 0.309 32.047 31.700 0.063 0.000 0.858 312 F N 5.296 125.254 119.950 0.012 0.000 2.563 312 F HA 0.153 4.680 4.527 0.001 0.000 0.363 312 F C -1.574 174.235 175.800 0.015 0.000 1.123 312 F CA -1.344 56.666 58.000 0.017 0.000 1.307 312 F CB -0.009 39.003 39.000 0.020 0.000 1.115 312 F HN 0.291 nan 8.300 nan 0.000 0.592 313 P HA 0.145 nan 4.420 nan 0.000 0.271 313 P C -1.176 176.174 177.300 0.085 0.000 1.218 313 P CA -0.397 62.632 63.100 -0.118 0.000 0.780 313 P CB 0.552 32.107 31.700 -0.241 0.000 0.901 314 A N 3.351 126.216 122.820 0.076 0.000 2.561 314 A HA 0.270 4.591 4.320 0.001 0.000 0.234 314 A C 0.043 177.684 177.584 0.095 0.000 1.055 314 A CA 0.460 52.554 52.037 0.095 0.000 0.756 314 A CB -0.682 18.352 19.000 0.056 0.000 0.986 314 A HN 0.548 nan 8.150 nan 0.000 0.505 315 L N 1.501 122.801 121.223 0.128 0.000 2.409 315 L HA 0.474 4.815 4.340 0.001 0.000 0.262 315 L C 0.679 177.614 176.870 0.108 0.000 0.992 315 L CA -0.860 54.054 54.840 0.124 0.000 0.817 315 L CB 2.591 44.759 42.059 0.181 0.000 1.350 315 L HN 0.920 nan 8.230 nan 0.000 0.411 316 T N -0.678 113.934 114.554 0.096 0.000 2.828 316 T HA 0.667 5.018 4.350 0.001 0.000 0.290 316 T C -0.076 174.704 174.700 0.134 0.000 1.019 316 T CA -0.547 61.603 62.100 0.083 0.000 1.031 316 T CB 1.584 70.471 68.868 0.031 0.000 1.001 316 T HN 0.686 nan 8.240 nan 0.000 0.531 317 A N 1.404 124.292 122.820 0.113 0.000 2.318 317 A HA 0.517 4.837 4.320 0.001 0.000 0.317 317 A C -0.184 177.482 177.584 0.136 0.000 1.159 317 A CA -0.860 51.276 52.037 0.165 0.000 0.799 317 A CB 0.504 19.591 19.000 0.146 0.000 1.194 317 A HN 0.861 nan 8.150 nan 0.000 0.479 318 D N 4.218 124.785 120.400 0.279 0.000 2.581 318 D HA 0.090 4.730 4.640 0.001 0.000 0.238 318 D C -1.611 174.754 176.300 0.109 0.000 1.145 318 D CA -0.073 54.017 54.000 0.149 0.000 0.866 318 D CB 0.679 41.666 40.800 0.311 0.000 1.151 318 D HN 0.334 nan 8.370 nan 0.000 0.500 319 P HA 0.000 nan 4.420 nan 0.000 0.216 319 P CA 0.000 63.129 63.100 0.048 0.000 0.800 319 P CB 0.000 31.715 31.700 0.024 0.000 0.726