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 2wqt_1_O DATA FIRST_RESID 0 DATA SEQUENCE LMTKHTLEQL AADLRRAAEQ GEAIAPLRDL IGIDNAEAAY AIQHINVQHD DATA SEQUENCE VAQGRRVVGR KVGLTHPKVQ QQLGVDQPDF GTLFADMCYG DNEIIPFSRV DATA SEQUENCE LQPRIEAEIA LVLNRDLPAT DITFDELYNA IEWVLPALEV VGSRIRDWSI DATA SEQUENCE QFVDTVADNA SCGVYVIGGP AQRPAGLDLK NCAMKMTRNN EEVSSGRGSE DATA SEQUENCE CLGHPLNAAV WLARKMASLG EPLRTGDIIL TGALGPMVAV NAGDRFEAHI DATA SEQUENCE EGIGSVAATF SS 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.895 176.870 0.041 0.000 1.165 0 L CA 0.000 54.863 54.840 0.038 0.000 0.813 0 L CB 0.000 42.077 42.059 0.030 0.000 0.961 1 M N 0.181 119.804 119.600 0.038 0.000 2.160 1 M HA 0.076 4.556 4.480 -0.000 0.000 0.264 1 M C 2.101 178.433 176.300 0.054 0.000 1.073 1 M CA 2.355 57.679 55.300 0.039 0.000 1.142 1 M CB -1.044 31.574 32.600 0.031 0.000 1.358 1 M HN 0.405 nan 8.290 nan 0.000 0.422 2 T N -2.898 111.686 114.554 0.049 0.000 3.129 2 T HA 0.041 4.391 4.350 -0.000 0.000 0.251 2 T C 1.612 176.344 174.700 0.055 0.000 1.117 2 T CA 0.378 62.507 62.100 0.049 0.000 1.034 2 T CB -0.009 68.880 68.868 0.034 0.000 0.968 2 T HN 0.303 nan 8.240 nan 0.000 0.526 3 K N 0.991 121.431 120.400 0.067 0.000 2.063 3 K HA -0.267 4.053 4.320 -0.000 0.000 0.208 3 K C 2.265 178.914 176.600 0.082 0.000 1.048 3 K CA 1.635 57.963 56.287 0.069 0.000 0.928 3 K CB -0.327 32.216 32.500 0.071 0.000 0.713 3 K HN 0.507 nan 8.250 nan 0.000 0.442 4 H N 0.094 119.172 119.070 0.015 0.000 2.353 4 H HA -0.052 4.504 4.556 -0.000 0.000 0.300 4 H C 1.509 176.840 175.328 0.006 0.000 1.090 4 H CA 2.494 58.548 56.048 0.010 0.000 1.327 4 H CB -0.354 29.413 29.762 0.008 0.000 1.383 4 H HN 0.239 nan 8.280 nan 0.000 0.508 5 T N 0.957 115.473 114.554 -0.063 0.000 2.788 5 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 5 T C 1.968 176.602 174.700 -0.111 0.000 1.044 5 T CA 1.188 63.221 62.100 -0.113 0.000 1.139 5 T CB -0.271 68.586 68.868 -0.018 0.000 0.867 5 T HN 0.100 nan 8.240 nan 0.000 0.454 6 L N 1.372 122.560 121.223 -0.058 0.000 2.017 6 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 6 L C 2.640 179.472 176.870 -0.064 0.000 1.073 6 L CA 1.555 56.370 54.840 -0.042 0.000 0.745 6 L CB -1.017 41.043 42.059 0.001 0.000 0.894 6 L HN 0.202 nan 8.230 nan 0.000 0.432 7 E N -0.488 119.666 120.200 -0.077 0.000 2.085 7 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 7 E C 2.135 178.656 176.600 -0.133 0.000 0.994 7 E CA 1.182 57.531 56.400 -0.085 0.000 0.801 7 E CB -0.164 29.498 29.700 -0.063 0.000 0.743 7 E HN 0.628 nan 8.360 nan 0.000 0.453 8 Q N 0.206 119.882 119.800 -0.208 0.000 2.050 8 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 8 Q C 2.541 178.465 176.000 -0.127 0.000 0.980 8 Q CA 0.994 56.683 55.803 -0.191 0.000 0.840 8 Q CB -0.125 28.465 28.738 -0.247 0.000 0.898 8 Q HN 0.271 nan 8.270 nan 0.000 0.424 9 L N 0.045 121.201 121.223 -0.113 0.000 2.056 9 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 9 L C 2.543 179.357 176.870 -0.094 0.000 1.078 9 L CA 0.870 55.654 54.840 -0.092 0.000 0.749 9 L CB -0.661 41.350 42.059 -0.080 0.000 0.901 9 L HN 0.217 nan 8.230 nan 0.000 0.433 10 A N 0.265 123.031 122.820 -0.090 0.000 1.908 10 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 10 A C 2.534 180.046 177.584 -0.121 0.000 1.181 10 A CA 1.960 53.940 52.037 -0.094 0.000 0.627 10 A CB -0.726 18.229 19.000 -0.075 0.000 0.818 10 A HN 0.416 nan 8.150 nan 0.000 0.445 11 A N -0.174 122.571 122.820 -0.124 0.000 1.930 11 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 11 A C 1.763 179.279 177.584 -0.113 0.000 1.175 11 A CA 1.800 53.757 52.037 -0.133 0.000 0.627 11 A CB -0.563 18.370 19.000 -0.112 0.000 0.815 11 A HN 0.473 nan 8.150 nan 0.000 0.443 12 D N -0.133 120.208 120.400 -0.098 0.000 2.123 12 D HA -0.135 4.505 4.640 -0.000 0.000 0.196 12 D C 1.750 177.995 176.300 -0.092 0.000 0.992 12 D CA 0.956 54.904 54.000 -0.087 0.000 0.833 12 D CB -0.315 40.437 40.800 -0.081 0.000 0.954 12 D HN 0.247 nan 8.370 nan 0.000 0.455 13 L N 0.918 122.081 121.223 -0.101 0.000 2.083 13 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 13 L C 2.373 179.181 176.870 -0.103 0.000 1.083 13 L CA 1.356 56.133 54.840 -0.104 0.000 0.752 13 L CB -0.624 41.372 42.059 -0.106 0.000 0.899 13 L HN -0.017 nan 8.230 nan 0.000 0.433 14 R N -1.116 119.313 120.500 -0.118 0.000 2.075 14 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 14 R C 2.330 178.570 176.300 -0.099 0.000 1.126 14 R CA 1.215 57.239 56.100 -0.126 0.000 0.963 14 R CB -0.253 29.930 30.300 -0.195 0.000 0.858 14 R HN 0.272 nan 8.270 nan 0.000 0.435 15 R N 0.664 121.109 120.500 -0.092 0.000 2.092 15 R HA -0.084 4.256 4.340 -0.000 0.000 0.231 15 R C 2.185 178.446 176.300 -0.064 0.000 1.119 15 R CA 1.337 57.395 56.100 -0.070 0.000 0.970 15 R CB -0.208 30.053 30.300 -0.064 0.000 0.864 15 R HN 0.192 nan 8.270 nan 0.000 0.440 16 A N 0.857 123.633 122.820 -0.073 0.000 1.892 16 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 16 A C 2.364 179.906 177.584 -0.070 0.000 1.188 16 A CA 2.025 54.018 52.037 -0.074 0.000 0.631 16 A CB -0.954 17.992 19.000 -0.089 0.000 0.822 16 A HN 0.552 nan 8.150 nan 0.000 0.447 17 A N -0.547 122.230 122.820 -0.072 0.000 1.873 17 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 17 A C 1.908 179.463 177.584 -0.049 0.000 1.186 17 A CA 1.641 53.641 52.037 -0.062 0.000 0.616 17 A CB -0.589 18.375 19.000 -0.060 0.000 0.823 17 A HN 0.629 nan 8.150 nan 0.000 0.442 18 E N -0.546 119.625 120.200 -0.048 0.000 2.118 18 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 18 E C 2.073 178.655 176.600 -0.030 0.000 0.992 18 E CA 1.498 57.876 56.400 -0.037 0.000 0.804 18 E CB -0.115 29.563 29.700 -0.037 0.000 0.741 18 E HN 0.723 nan 8.360 nan 0.000 0.458 19 Q N -1.125 118.655 119.800 -0.035 0.000 2.384 19 Q HA 0.091 4.431 4.340 -0.000 0.000 0.207 19 Q C 0.836 176.819 176.000 -0.027 0.000 0.904 19 Q CA 0.359 56.145 55.803 -0.028 0.000 0.933 19 Q CB 1.047 29.767 28.738 -0.030 0.000 1.077 19 Q HN 0.363 nan 8.270 nan 0.000 0.522 20 G N 2.093 110.871 108.800 -0.036 0.000 2.249 20 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.273 20 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.273 20 G C -0.422 174.455 174.900 -0.039 0.000 1.036 20 G CA 0.477 45.553 45.100 -0.040 0.000 0.824 20 G HN 0.326 nan 8.290 nan 0.000 0.504 21 E N -0.085 120.089 120.200 -0.044 0.000 2.216 21 E HA 0.604 4.954 4.350 -0.000 0.000 0.260 21 E C 0.475 177.041 176.600 -0.058 0.000 0.880 21 E CA -0.223 56.152 56.400 -0.042 0.000 0.765 21 E CB 1.471 31.151 29.700 -0.033 0.000 1.174 21 E HN 0.604 nan 8.360 nan 0.000 0.417 22 A N 3.797 126.579 122.820 -0.064 0.000 2.407 22 A HA 0.473 4.793 4.320 -0.000 0.000 0.248 22 A C 0.249 177.789 177.584 -0.074 0.000 1.082 22 A CA -0.259 51.727 52.037 -0.086 0.000 0.785 22 A CB 0.003 18.944 19.000 -0.099 0.000 1.020 22 A HN 0.692 nan 8.150 nan 0.000 0.489 23 I N -1.072 119.446 120.570 -0.087 0.000 3.076 23 I HA 0.809 4.979 4.170 -0.000 0.000 0.313 23 I C 0.461 176.535 176.117 -0.072 0.000 1.053 23 I CA -1.142 60.114 61.300 -0.073 0.000 1.048 23 I CB 1.696 39.651 38.000 -0.074 0.000 1.264 23 I HN 0.653 nan 8.210 nan 0.000 0.498 24 A N 2.428 125.214 122.820 -0.057 0.000 2.386 24 A HA 0.544 4.864 4.320 -0.000 0.000 0.248 24 A C -2.328 175.220 177.584 -0.059 0.000 1.082 24 A CA -1.134 50.873 52.037 -0.050 0.000 0.789 24 A CB -0.939 18.039 19.000 -0.037 0.000 1.025 24 A HN 0.636 nan 8.150 nan 0.000 0.490 25 P HA 0.047 nan 4.420 nan 0.000 0.265 25 P C 0.291 177.559 177.300 -0.053 0.000 1.187 25 P CA -0.141 62.924 63.100 -0.059 0.000 0.766 25 P CB 0.285 31.961 31.700 -0.041 0.000 0.820 26 L N 2.807 123.992 121.223 -0.064 0.000 2.509 26 L HA 0.052 4.392 4.340 -0.000 0.000 0.222 26 L C 2.377 179.223 176.870 -0.041 0.000 1.123 26 L CA 1.034 55.840 54.840 -0.057 0.000 0.856 26 L CB -1.257 40.757 42.059 -0.075 0.000 0.985 26 L HN 0.424 nan 8.230 nan 0.000 0.456 27 R N 0.225 120.705 120.500 -0.034 0.000 2.096 27 R HA -0.215 4.125 4.340 -0.000 0.000 0.240 27 R C 1.267 177.563 176.300 -0.007 0.000 1.139 27 R CA 2.208 58.298 56.100 -0.016 0.000 0.952 27 R CB -1.021 29.276 30.300 -0.005 0.000 0.854 27 R HN 0.317 nan 8.270 nan 0.000 0.436 28 D N 0.955 121.350 120.400 -0.008 0.000 2.219 28 D HA -0.083 4.557 4.640 -0.000 0.000 0.205 28 D C 1.789 178.086 176.300 -0.004 0.000 0.970 28 D CA 0.802 54.800 54.000 -0.004 0.000 0.851 28 D CB -0.056 40.742 40.800 -0.004 0.000 0.943 28 D HN 0.176 nan 8.370 nan 0.000 0.488 29 L N 0.325 121.541 121.223 -0.011 0.000 2.240 29 L HA 0.069 4.409 4.340 -0.000 0.000 0.211 29 L C 2.085 178.951 176.870 -0.007 0.000 1.106 29 L CA 0.859 55.693 54.840 -0.012 0.000 0.793 29 L CB -0.280 41.766 42.059 -0.021 0.000 0.927 29 L HN 0.254 nan 8.230 nan 0.000 0.446 30 I N -4.525 116.040 120.570 -0.008 0.000 4.035 30 I HA 0.524 4.694 4.170 -0.000 0.000 0.321 30 I C 0.657 176.781 176.117 0.012 0.000 1.289 30 I CA 0.201 61.501 61.300 -0.000 0.000 1.236 30 I CB 0.094 38.089 38.000 -0.009 0.000 1.076 30 I HN 0.105 nan 8.210 nan 0.000 0.418 31 G N 2.486 111.294 108.800 0.013 0.000 3.225 31 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.686 31 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.686 31 G C 0.003 174.922 174.900 0.032 0.000 1.105 31 G CA -0.110 45.003 45.100 0.021 0.000 0.831 31 G HN 0.343 nan 8.290 nan 0.000 0.578 32 I N 0.466 121.054 120.570 0.031 0.000 2.300 32 I HA -0.153 4.017 4.170 -0.000 0.000 0.252 32 I C 1.473 177.630 176.117 0.067 0.000 1.119 32 I CA 2.272 63.598 61.300 0.043 0.000 1.384 32 I CB 0.161 38.181 38.000 0.033 0.000 1.062 32 I HN 0.611 nan 8.210 nan 0.000 0.426 33 D N -0.562 119.871 120.400 0.056 0.000 2.891 33 D HA 0.065 4.705 4.640 -0.000 0.000 0.312 33 D C -0.169 176.179 176.300 0.080 0.000 1.354 33 D CA -0.286 53.755 54.000 0.068 0.000 0.838 33 D CB -0.840 39.974 40.800 0.022 0.000 1.117 33 D HN 0.092 nan 8.370 nan 0.000 0.473 34 N N 1.017 119.770 118.700 0.089 0.000 3.034 34 N HA 0.270 5.010 4.740 -0.000 0.000 0.265 34 N C 1.041 176.630 175.510 0.131 0.000 1.166 34 N CA -0.159 52.945 53.050 0.090 0.000 1.081 34 N CB 0.801 39.324 38.487 0.059 0.000 1.378 34 N HN 0.224 nan 8.380 nan 0.000 0.520 35 A N 1.917 124.858 122.820 0.202 0.000 1.902 35 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 35 A C 1.953 179.711 177.584 0.290 0.000 1.181 35 A CA 1.514 53.747 52.037 0.326 0.000 0.623 35 A CB -0.487 18.782 19.000 0.449 0.000 0.818 35 A HN 0.711 nan 8.150 nan 0.000 0.443 36 E N -0.129 120.204 120.200 0.221 0.000 2.097 36 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 36 E C 2.078 178.765 176.600 0.145 0.000 1.000 36 E CA 1.332 57.843 56.400 0.185 0.000 0.804 36 E CB -0.280 29.488 29.700 0.112 0.000 0.740 36 E HN 0.554 nan 8.360 nan 0.000 0.454 37 A N 1.033 123.911 122.820 0.096 0.000 1.898 37 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 37 A C 2.421 180.018 177.584 0.021 0.000 1.181 37 A CA 1.675 53.745 52.037 0.055 0.000 0.620 37 A CB -0.826 18.195 19.000 0.035 0.000 0.819 37 A HN 0.427 nan 8.150 nan 0.000 0.442 38 A N -1.254 121.553 122.820 -0.023 0.000 1.883 38 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 38 A C 2.110 179.574 177.584 -0.201 0.000 1.186 38 A CA 1.683 53.624 52.037 -0.159 0.000 0.624 38 A CB -0.916 17.915 19.000 -0.282 0.000 0.822 38 A HN 0.628 nan 8.150 nan 0.000 0.444 39 Y N -0.336 119.926 120.300 -0.063 0.000 2.293 39 Y HA -0.083 4.467 4.550 -0.000 0.000 0.291 39 Y C 2.875 178.779 175.900 0.008 0.000 1.137 39 Y CA 0.815 58.872 58.100 -0.072 0.000 1.202 39 Y CB -0.190 38.242 38.460 -0.047 0.000 0.990 39 Y HN 0.367 nan 8.280 nan 0.000 0.537 40 A N 0.244 123.163 122.820 0.164 0.000 1.902 40 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 40 A C 2.145 179.807 177.584 0.130 0.000 1.181 40 A CA 1.638 53.762 52.037 0.144 0.000 0.623 40 A CB -0.956 18.102 19.000 0.097 0.000 0.818 40 A HN 0.489 nan 8.150 nan 0.000 0.443 41 I N -0.668 119.933 120.570 0.052 0.000 2.179 41 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 41 I C 2.813 178.942 176.117 0.021 0.000 1.088 41 I CA 1.814 63.121 61.300 0.011 0.000 1.357 41 I CB -0.383 37.590 38.000 -0.045 0.000 1.051 41 I HN 0.518 nan 8.210 nan 0.000 0.409 42 Q N 0.341 120.148 119.800 0.011 0.000 2.096 42 Q HA -0.317 4.023 4.340 -0.000 0.000 0.204 42 Q C 2.252 178.329 176.000 0.128 0.000 0.982 42 Q CA 2.114 57.936 55.803 0.031 0.000 0.850 42 Q CB -0.153 28.572 28.738 -0.021 0.000 0.901 42 Q HN 0.561 nan 8.270 nan 0.000 0.422 43 H N 0.293 119.417 119.070 0.089 0.000 2.353 43 H HA -0.104 4.452 4.556 -0.000 0.000 0.300 43 H C 1.925 177.314 175.328 0.102 0.000 1.090 43 H CA 2.006 58.124 56.048 0.117 0.000 1.327 43 H CB -0.102 29.733 29.762 0.123 0.000 1.383 43 H HN 0.248 nan 8.280 nan 0.000 0.508 44 I N 0.759 121.382 120.570 0.088 0.000 2.118 44 I HA -0.321 3.849 4.170 -0.000 0.000 0.241 44 I C 1.797 177.921 176.117 0.012 0.000 1.070 44 I CA 1.443 62.761 61.300 0.030 0.000 1.327 44 I CB -1.037 36.987 38.000 0.040 0.000 1.034 44 I HN 0.408 nan 8.210 nan 0.000 0.405 45 N N 0.654 119.365 118.700 0.019 0.000 2.244 45 N HA -0.085 4.655 4.740 -0.000 0.000 0.183 45 N C 2.000 177.571 175.510 0.101 0.000 1.016 45 N CA 0.802 53.869 53.050 0.029 0.000 0.866 45 N CB -0.361 38.125 38.487 -0.002 0.000 0.980 45 N HN 0.175 nan 8.380 nan 0.000 0.430 46 V N 0.961 120.946 119.914 0.118 0.000 2.358 46 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 46 V C 2.391 178.564 176.094 0.131 0.000 1.047 46 V CA 1.408 63.850 62.300 0.237 0.000 1.035 46 V CB -0.438 31.498 31.823 0.188 0.000 0.658 46 V HN 0.189 nan 8.190 nan 0.000 0.452 47 Q N -0.330 119.444 119.800 -0.044 0.000 2.084 47 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 47 Q C 2.110 178.120 176.000 0.017 0.000 0.978 47 Q CA 2.242 58.002 55.803 -0.073 0.000 0.844 47 Q CB -0.567 28.052 28.738 -0.198 0.000 0.898 47 Q HN 0.862 nan 8.270 nan 0.000 0.426 48 H N -0.340 118.705 119.070 -0.043 0.000 2.321 48 H HA -0.106 4.450 4.556 -0.000 0.000 0.300 48 H C 1.169 176.467 175.328 -0.050 0.000 1.087 48 H CA 2.012 58.037 56.048 -0.039 0.000 1.319 48 H CB 0.116 29.855 29.762 -0.039 0.000 1.379 48 H HN 0.240 nan 8.280 nan 0.000 0.501 49 D N -0.351 120.095 120.400 0.076 0.000 2.144 49 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 49 D C 2.405 178.651 176.300 -0.089 0.000 0.978 49 D CA 1.075 55.029 54.000 -0.077 0.000 0.833 49 D CB -0.322 40.310 40.800 -0.279 0.000 0.961 49 D HN 0.268 nan 8.370 nan 0.000 0.470 50 V N 1.267 121.193 119.914 0.020 0.000 2.407 50 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 50 V C 2.430 178.512 176.094 -0.019 0.000 1.055 50 V CA 1.726 64.056 62.300 0.051 0.000 1.049 50 V CB -0.733 31.149 31.823 0.098 0.000 0.662 50 V HN 0.201 nan 8.190 nan 0.000 0.455 51 A N -0.671 122.109 122.820 -0.066 0.000 2.070 51 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 51 A C 1.976 179.489 177.584 -0.118 0.000 1.159 51 A CA 1.373 53.351 52.037 -0.097 0.000 0.656 51 A CB -0.347 18.568 19.000 -0.141 0.000 0.800 51 A HN 0.697 nan 8.150 nan 0.000 0.453 52 Q N -1.476 118.241 119.800 -0.139 0.000 2.246 52 Q HA 0.330 4.670 4.340 -0.000 0.000 0.202 52 Q C 0.948 176.901 176.000 -0.078 0.000 0.883 52 Q CA 0.267 55.999 55.803 -0.119 0.000 0.952 52 Q CB 0.271 28.926 28.738 -0.139 0.000 1.078 52 Q HN 0.799 nan 8.270 nan 0.000 0.493 53 G N 1.874 110.641 108.800 -0.055 0.000 2.157 53 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.248 53 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.248 53 G C 0.111 175.003 174.900 -0.013 0.000 0.979 53 G CA -0.236 44.849 45.100 -0.026 0.000 0.650 53 G HN 0.285 nan 8.290 nan 0.000 0.529 54 R N 0.471 120.947 120.500 -0.040 0.000 2.537 54 R HA 0.406 4.746 4.340 -0.000 0.000 0.280 54 R C 0.645 177.045 176.300 0.167 0.000 1.058 54 R CA -0.300 55.779 56.100 -0.036 0.000 1.057 54 R CB 0.294 30.398 30.300 -0.326 0.000 0.973 54 R HN 0.336 nan 8.270 nan 0.000 0.438 55 R N 3.657 124.301 120.500 0.240 0.000 2.255 55 R HA 0.203 4.543 4.340 -0.000 0.000 0.326 55 R C -0.950 175.531 176.300 0.303 0.000 0.986 55 R CA -0.574 55.666 56.100 0.233 0.000 0.847 55 R CB 1.117 31.491 30.300 0.123 0.000 1.111 55 R HN 0.343 nan 8.270 nan 0.000 0.452 56 V N 6.237 126.250 119.914 0.165 0.000 2.572 56 V HA 0.001 4.121 4.120 -0.000 0.000 0.291 56 V C 1.138 177.216 176.094 -0.027 0.000 1.039 56 V CA 0.167 62.423 62.300 -0.074 0.000 1.055 56 V CB 1.315 33.067 31.823 -0.118 0.000 0.969 56 V HN 0.815 nan 8.190 nan 0.000 0.482 57 V N 1.549 121.434 119.914 -0.049 0.000 3.604 57 V HA 0.821 4.941 4.120 -0.000 0.000 0.277 57 V C 0.654 176.729 176.094 -0.031 0.000 1.399 57 V CA 0.829 63.131 62.300 0.004 0.000 1.034 57 V CB -0.012 31.858 31.823 0.078 0.000 0.824 57 V HN 1.124 nan 8.190 nan 0.000 0.439 58 G N 0.383 109.132 108.800 -0.086 0.000 2.367 58 G HA2 0.471 4.431 3.960 -0.000 0.000 0.272 58 G HA3 0.471 4.431 3.960 -0.000 0.000 0.272 58 G C -1.761 173.073 174.900 -0.110 0.000 1.271 58 G CA -0.827 44.217 45.100 -0.093 0.000 0.893 58 G HN 0.266 nan 8.290 nan 0.000 0.485 59 R N -0.134 120.315 120.500 -0.085 0.000 2.867 59 R HA 0.660 5.000 4.340 -0.000 0.000 0.268 59 R C -0.897 175.399 176.300 -0.006 0.000 1.014 59 R CA -0.932 55.154 56.100 -0.023 0.000 0.946 59 R CB 2.146 32.434 30.300 -0.019 0.000 1.208 59 R HN 0.692 nan 8.270 nan 0.000 0.477 60 K N 1.446 121.890 120.400 0.075 0.000 2.270 60 K HA 0.386 4.706 4.320 -0.000 0.000 0.255 60 K C -1.123 175.585 176.600 0.180 0.000 0.936 60 K CA -0.508 55.822 56.287 0.072 0.000 0.809 60 K CB 1.858 34.383 32.500 0.041 0.000 1.131 60 K HN 0.334 nan 8.250 nan 0.000 0.427 61 V N 2.708 122.715 119.914 0.154 0.000 2.427 61 V HA 0.573 4.693 4.120 -0.000 0.000 0.286 61 V C 0.657 176.815 176.094 0.107 0.000 1.034 61 V CA -0.554 61.859 62.300 0.188 0.000 0.893 61 V CB 1.241 33.171 31.823 0.177 0.000 0.982 61 V HN 0.926 nan 8.190 nan 0.000 0.452 62 G N 2.626 111.480 108.800 0.090 0.000 2.714 62 G HA2 0.629 4.589 3.960 -0.000 0.000 0.292 62 G HA3 0.629 4.589 3.960 -0.000 0.000 0.292 62 G C -0.389 174.527 174.900 0.027 0.000 1.308 62 G CA -1.189 43.945 45.100 0.056 0.000 0.964 62 G HN 0.901 nan 8.290 nan 0.000 0.484 63 L N -0.494 120.753 121.223 0.041 0.000 3.795 63 L HA -0.242 4.098 4.340 -0.000 0.000 0.489 63 L C 1.661 178.547 176.870 0.026 0.000 1.259 63 L CA 0.517 55.386 54.840 0.048 0.000 0.765 63 L CB -2.172 39.938 42.059 0.087 0.000 1.519 63 L HN 0.796 nan 8.230 nan 0.000 0.842 64 T N -5.571 109.033 114.554 0.084 0.000 3.060 64 T HA 0.061 4.411 4.350 -0.000 0.000 0.249 64 T C 0.782 175.537 174.700 0.091 0.000 1.079 64 T CA 0.123 62.255 62.100 0.054 0.000 1.013 64 T CB -0.025 68.878 68.868 0.058 0.000 0.975 64 T HN 0.552 nan 8.240 nan 0.000 0.518 65 H N 2.206 121.260 119.070 -0.026 0.000 2.668 65 H HA 0.190 4.746 4.556 -0.000 0.000 0.303 65 H C -1.825 173.491 175.328 -0.020 0.000 1.074 65 H CA -2.152 53.885 56.048 -0.018 0.000 1.406 65 H CB 1.786 31.541 29.762 -0.011 0.000 1.442 65 H HN 0.109 nan 8.280 nan 0.000 0.482 66 P HA -0.128 nan 4.420 nan 0.000 0.221 66 P C 1.414 178.736 177.300 0.037 0.000 1.145 66 P CA 1.147 64.261 63.100 0.023 0.000 0.795 66 P CB 0.362 32.060 31.700 -0.004 0.000 0.775 67 K N -0.329 120.109 120.400 0.063 0.000 1.973 67 K HA -0.108 4.212 4.320 -0.000 0.000 0.212 67 K C 1.858 178.485 176.600 0.045 0.000 1.047 67 K CA 1.522 57.840 56.287 0.052 0.000 0.937 67 K CB -0.832 31.706 32.500 0.064 0.000 0.721 67 K HN -0.087 nan 8.250 nan 0.000 0.440 68 V N 1.737 121.686 119.914 0.058 0.000 2.469 68 V HA -0.287 3.833 4.120 -0.000 0.000 0.251 68 V C 2.261 178.382 176.094 0.045 0.000 1.064 68 V CA 1.698 64.020 62.300 0.037 0.000 1.066 68 V CB -0.567 31.265 31.823 0.014 0.000 0.667 68 V HN 0.392 nan 8.190 nan 0.000 0.461 69 Q N -0.774 119.052 119.800 0.043 0.000 2.050 69 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 69 Q C 2.511 178.516 176.000 0.008 0.000 0.980 69 Q CA 1.537 57.354 55.803 0.023 0.000 0.840 69 Q CB -0.223 28.514 28.738 -0.002 0.000 0.898 69 Q HN 0.557 nan 8.270 nan 0.000 0.424 70 Q N 0.663 120.468 119.800 0.008 0.000 2.020 70 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 70 Q C 1.815 177.820 176.000 0.010 0.000 0.982 70 Q CA 1.338 57.142 55.803 0.002 0.000 0.838 70 Q CB -0.480 28.260 28.738 0.004 0.000 0.899 70 Q HN 0.453 nan 8.270 nan 0.000 0.423 71 Q N -0.126 119.685 119.800 0.018 0.000 2.576 71 Q HA -0.143 4.197 4.340 -0.000 0.000 0.218 71 Q C 0.246 176.266 176.000 0.033 0.000 0.983 71 Q CA 0.668 56.484 55.803 0.022 0.000 0.920 71 Q CB 0.222 28.973 28.738 0.022 0.000 0.973 71 Q HN 0.164 nan 8.270 nan 0.000 0.528 72 L N -1.607 119.639 121.223 0.038 0.000 3.217 72 L HA 0.340 4.680 4.340 -0.000 0.000 0.288 72 L C 0.831 177.724 176.870 0.038 0.000 1.202 72 L CA 0.817 55.693 54.840 0.061 0.000 1.027 72 L CB 1.261 43.386 42.059 0.109 0.000 1.427 72 L HN 0.213 nan 8.230 nan 0.000 0.600 73 G N -0.069 108.732 108.800 0.001 0.000 2.141 73 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.242 73 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.242 73 G C 0.113 174.962 174.900 -0.085 0.000 0.982 73 G CA 0.197 45.280 45.100 -0.029 0.000 0.662 73 G HN 0.331 nan 8.290 nan 0.000 0.527 74 V N -2.839 117.010 119.914 -0.108 0.000 3.141 74 V HA 0.883 5.003 4.120 -0.000 0.000 0.312 74 V C 0.320 176.346 176.094 -0.114 0.000 1.157 74 V CA -0.134 62.056 62.300 -0.184 0.000 1.041 74 V CB 2.095 33.667 31.823 -0.418 0.000 1.071 74 V HN 0.235 nan 8.190 nan 0.000 0.441 75 D N -1.472 118.860 120.400 -0.114 0.000 2.503 75 D HA 0.179 4.819 4.640 -0.000 0.000 0.218 75 D C 0.289 176.545 176.300 -0.073 0.000 1.183 75 D CA -0.075 53.884 54.000 -0.069 0.000 0.827 75 D CB 0.338 41.114 40.800 -0.040 0.000 1.034 75 D HN 0.471 nan 8.370 nan 0.000 0.510 76 Q N 0.979 120.715 119.800 -0.106 0.000 2.257 76 Q HA 0.403 4.742 4.340 -0.000 0.000 0.262 76 Q C -2.343 173.559 176.000 -0.162 0.000 0.997 76 Q CA -1.700 54.050 55.803 -0.089 0.000 0.873 76 Q CB 2.534 31.298 28.738 0.042 0.000 1.312 76 Q HN 0.114 nan 8.270 nan 0.000 0.450 77 P HA 0.260 nan 4.420 nan 0.000 0.341 77 P C -0.813 176.383 177.300 -0.173 0.000 1.332 77 P CA -0.148 62.685 63.100 -0.445 0.000 0.769 77 P CB 0.767 31.967 31.700 -0.834 0.000 1.726 78 D N -2.294 118.045 120.400 -0.102 0.000 2.756 78 D HA 0.533 5.173 4.640 -0.000 0.000 0.226 78 D C -1.540 175.037 176.300 0.461 0.000 1.186 78 D CA -0.432 53.721 54.000 0.256 0.000 0.845 78 D CB 1.269 42.127 40.800 0.097 0.000 1.610 78 D HN 0.264 nan 8.370 nan 0.000 0.465 79 F N 0.241 120.475 119.950 0.472 0.000 2.588 79 F HA 0.920 5.447 4.527 -0.000 0.000 0.314 79 F C -0.329 175.613 175.800 0.237 0.000 1.069 79 F CA -0.668 57.545 58.000 0.355 0.000 0.931 79 F CB 1.876 41.105 39.000 0.381 0.000 1.260 79 F HN 0.320 nan 8.300 nan 0.000 0.465 80 G N 0.534 109.547 108.800 0.355 0.000 2.658 80 G HA2 0.579 4.539 3.960 -0.000 0.000 0.292 80 G HA3 0.579 4.539 3.960 -0.000 0.000 0.292 80 G C -1.807 173.245 174.900 0.253 0.000 1.320 80 G CA -1.097 44.122 45.100 0.198 0.000 0.933 80 G HN 0.742 nan 8.290 nan 0.000 0.476 81 T N 0.971 115.602 114.554 0.129 0.000 2.794 81 T HA 0.546 4.896 4.350 -0.000 0.000 0.280 81 T C -0.058 174.531 174.700 -0.185 0.000 0.987 81 T CA -0.154 61.924 62.100 -0.037 0.000 0.993 81 T CB 1.043 69.847 68.868 -0.107 0.000 0.939 81 T HN 0.281 nan 8.240 nan 0.000 0.449 82 L N 3.399 124.472 121.223 -0.250 0.000 2.317 82 L HA 0.618 4.958 4.340 -0.000 0.000 0.281 82 L C -0.849 175.848 176.870 -0.288 0.000 1.024 82 L CA -0.847 53.908 54.840 -0.142 0.000 0.810 82 L CB 0.900 42.901 42.059 -0.097 0.000 1.240 82 L HN 0.541 nan 8.230 nan 0.000 0.427 83 F N 0.190 120.237 119.950 0.162 0.000 2.492 83 F HA 0.469 4.995 4.527 -0.000 0.000 0.327 83 F C 1.189 177.060 175.800 0.117 0.000 1.079 83 F CA -0.494 57.574 58.000 0.113 0.000 0.967 83 F CB 1.770 40.814 39.000 0.073 0.000 1.169 83 F HN 0.555 nan 8.300 nan 0.000 0.472 84 A N 1.161 124.137 122.820 0.260 0.000 1.927 84 A HA -0.297 4.023 4.320 -0.000 0.000 0.220 84 A C 1.702 179.304 177.584 0.031 0.000 1.185 84 A CA 2.448 54.562 52.037 0.128 0.000 0.639 84 A CB -1.253 17.797 19.000 0.085 0.000 0.820 84 A HN 0.915 nan 8.150 nan 0.000 0.451 85 D N -1.366 119.058 120.400 0.040 0.000 2.378 85 D HA -0.060 4.580 4.640 -0.000 0.000 0.222 85 D C 1.478 177.705 176.300 -0.122 0.000 0.980 85 D CA 0.893 54.851 54.000 -0.070 0.000 0.907 85 D CB -0.405 40.364 40.800 -0.052 0.000 0.899 85 D HN 0.499 nan 8.370 nan 0.000 0.527 86 M N -0.187 119.402 119.600 -0.017 0.000 2.558 86 M HA 0.080 4.560 4.480 -0.000 0.000 0.255 86 M C 0.327 176.381 176.300 -0.410 0.000 1.113 86 M CA -0.045 55.242 55.300 -0.022 0.000 1.097 86 M CB 0.447 33.208 32.600 0.268 0.000 1.426 86 M HN 0.180 nan 8.290 nan 0.000 0.488 87 C N 1.585 120.522 119.300 -0.605 0.000 2.303 87 C HA 0.330 4.790 4.460 -0.000 0.000 0.341 87 C C -0.506 174.121 174.990 -0.605 0.000 1.244 87 C CA -0.790 57.695 59.018 -0.889 0.000 1.765 87 C CB -1.027 26.373 27.740 -0.567 0.000 2.379 87 C HN 0.297 nan 8.230 nan 0.000 0.530 88 Y N 3.646 123.722 120.300 -0.373 0.000 2.361 88 Y HA 0.525 5.075 4.550 -0.000 0.000 0.332 88 Y C 1.116 176.922 175.900 -0.157 0.000 1.101 88 Y CA 0.369 58.345 58.100 -0.207 0.000 1.137 88 Y CB 1.352 39.705 38.460 -0.179 0.000 1.207 88 Y HN 0.857 nan 8.280 nan 0.000 0.463 89 G N 0.976 109.790 108.800 0.024 0.000 2.572 89 G HA2 0.094 4.054 3.960 -0.000 0.000 0.261 89 G HA3 0.094 4.054 3.960 -0.000 0.000 0.261 89 G C -0.824 174.087 174.900 0.017 0.000 1.197 89 G CA -0.546 44.555 45.100 0.001 0.000 0.870 89 G HN 0.615 nan 8.290 nan 0.000 0.548 90 D N -0.775 119.624 120.400 -0.002 0.000 2.488 90 D HA -0.085 4.555 4.640 -0.000 0.000 0.238 90 D C 1.091 177.384 176.300 -0.011 0.000 1.138 90 D CA 0.868 54.864 54.000 -0.007 0.000 0.873 90 D CB -0.017 40.772 40.800 -0.018 0.000 1.183 90 D HN 0.660 nan 8.370 nan 0.000 0.458 91 N N 1.165 119.855 118.700 -0.018 0.000 2.747 91 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 91 N C -0.600 174.894 175.510 -0.027 0.000 1.107 91 N CA 0.373 53.409 53.050 -0.022 0.000 0.707 91 N CB -0.432 38.046 38.487 -0.015 0.000 1.054 91 N HN 0.588 nan 8.380 nan 0.000 0.555 92 E N -0.061 120.119 120.200 -0.033 0.000 2.292 92 E HA 0.517 4.867 4.350 -0.000 0.000 0.258 92 E C -0.066 176.475 176.600 -0.098 0.000 1.115 92 E CA -0.637 55.750 56.400 -0.022 0.000 0.929 92 E CB 0.952 30.691 29.700 0.065 0.000 1.161 92 E HN 0.220 nan 8.360 nan 0.000 0.453 93 I N 2.269 122.789 120.570 -0.084 0.000 2.321 93 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 93 I C -0.494 175.476 176.117 -0.246 0.000 0.998 93 I CA -0.318 60.894 61.300 -0.146 0.000 1.227 93 I CB 0.994 38.959 38.000 -0.057 0.000 1.368 93 I HN 0.290 nan 8.210 nan 0.000 0.466 94 I N 8.325 128.611 120.570 -0.472 0.000 2.336 94 I HA 0.314 4.484 4.170 -0.000 0.000 0.292 94 I C -2.246 173.758 176.117 -0.188 0.000 0.991 94 I CA -2.108 58.820 61.300 -0.619 0.000 1.227 94 I CB 1.236 38.602 38.000 -1.056 0.000 1.366 94 I HN 0.230 nan 8.210 nan 0.000 0.466 95 P HA -0.045 nan 4.420 nan 0.000 0.267 95 P C 0.398 177.827 177.300 0.215 0.000 1.209 95 P CA 0.036 63.200 63.100 0.107 0.000 0.763 95 P CB 0.308 32.066 31.700 0.097 0.000 0.816 96 F N 3.864 123.911 119.950 0.162 0.000 2.202 96 F HA -0.226 4.301 4.527 -0.000 0.000 0.301 96 F C 1.944 177.816 175.800 0.120 0.000 1.082 96 F CA 2.227 60.346 58.000 0.199 0.000 1.313 96 F CB -0.412 38.669 39.000 0.136 0.000 1.024 96 F HN 0.267 nan 8.300 nan 0.000 0.495 97 S N -0.415 115.323 115.700 0.064 0.000 2.522 97 S HA -0.121 4.349 4.470 -0.000 0.000 0.227 97 S C 1.962 176.531 174.600 -0.051 0.000 0.986 97 S CA 0.577 58.754 58.200 -0.038 0.000 0.929 97 S CB -0.504 62.729 63.200 0.055 0.000 0.769 97 S HN 0.440 nan 8.310 nan 0.000 0.529 98 R N 1.845 122.343 120.500 -0.003 0.000 2.083 98 R HA 0.024 4.364 4.340 -0.000 0.000 0.237 98 R C 0.014 176.310 176.300 -0.006 0.000 1.137 98 R CA 1.316 57.431 56.100 0.025 0.000 0.951 98 R CB -0.585 29.765 30.300 0.084 0.000 0.851 98 R HN 0.349 nan 8.270 nan 0.000 0.434 99 V N 1.871 121.757 119.914 -0.047 0.000 2.384 99 V HA 0.273 4.393 4.120 -0.000 0.000 0.287 99 V C -0.706 175.311 176.094 -0.127 0.000 1.020 99 V CA -1.076 61.197 62.300 -0.045 0.000 0.850 99 V CB 1.452 33.287 31.823 0.020 0.000 0.987 99 V HN 0.150 nan 8.190 nan 0.000 0.436 100 L N 5.680 126.848 121.223 -0.091 0.000 2.361 100 L HA 0.342 4.682 4.340 -0.000 0.000 0.278 100 L C 0.659 177.496 176.870 -0.055 0.000 1.113 100 L CA 0.677 55.455 54.840 -0.104 0.000 0.849 100 L CB 0.013 42.013 42.059 -0.098 0.000 1.155 100 L HN 0.859 nan 8.230 nan 0.000 0.452 101 Q N 3.948 123.729 119.800 -0.030 0.000 2.454 101 Q HA -0.155 4.185 4.340 -0.000 0.000 0.341 101 Q C -2.222 173.939 176.000 0.268 0.000 1.437 101 Q CA 0.127 56.017 55.803 0.145 0.000 0.935 101 Q CB -1.395 27.487 28.738 0.240 0.000 1.164 101 Q HN 0.517 nan 8.270 nan 0.000 0.373 102 P HA 0.339 nan 4.420 nan 0.000 0.279 102 P C -0.498 176.769 177.300 -0.056 0.000 1.239 102 P CA -0.095 63.007 63.100 0.005 0.000 0.789 102 P CB 1.006 32.601 31.700 -0.175 0.000 0.933 103 R N 1.749 122.209 120.500 -0.068 0.000 2.673 103 R HA 0.590 4.930 4.340 -0.000 0.000 0.281 103 R C -0.525 175.659 176.300 -0.194 0.000 0.991 103 R CA -0.709 55.260 56.100 -0.217 0.000 0.896 103 R CB 1.148 31.221 30.300 -0.378 0.000 1.201 103 R HN 0.398 nan 8.270 nan 0.000 0.457 104 I N -0.722 119.661 120.570 -0.312 0.000 2.562 104 I HA 0.557 4.727 4.170 -0.000 0.000 0.301 104 I C -0.261 175.738 176.117 -0.198 0.000 1.003 104 I CA -0.738 60.402 61.300 -0.267 0.000 1.127 104 I CB 1.631 39.356 38.000 -0.458 0.000 1.304 104 I HN 0.589 nan 8.210 nan 0.000 0.446 105 E N 3.122 123.262 120.200 -0.100 0.000 2.367 105 E HA 0.852 5.202 4.350 -0.000 0.000 0.273 105 E C -1.512 175.086 176.600 -0.004 0.000 0.903 105 E CA -1.431 54.936 56.400 -0.054 0.000 0.764 105 E CB 2.082 31.753 29.700 -0.050 0.000 1.252 105 E HN 0.785 nan 8.360 nan 0.000 0.446 106 A N 2.091 124.924 122.820 0.022 0.000 2.310 106 A HA 0.491 4.811 4.320 -0.000 0.000 0.299 106 A C -0.391 177.223 177.584 0.050 0.000 1.147 106 A CA -0.377 51.687 52.037 0.045 0.000 0.818 106 A CB 0.587 19.622 19.000 0.058 0.000 1.096 106 A HN 0.658 nan 8.150 nan 0.000 0.495 107 E N 1.003 121.233 120.200 0.051 0.000 2.429 107 E HA 0.443 4.793 4.350 -0.000 0.000 0.276 107 E C -1.449 175.177 176.600 0.043 0.000 0.953 107 E CA -0.672 55.756 56.400 0.048 0.000 0.787 107 E CB 2.123 31.850 29.700 0.044 0.000 1.307 107 E HN 0.584 nan 8.360 nan 0.000 0.458 108 I N 1.631 122.222 120.570 0.036 0.000 2.331 108 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 108 I C -0.195 175.940 176.117 0.030 0.000 0.998 108 I CA -0.312 61.008 61.300 0.034 0.000 1.267 108 I CB 1.295 39.309 38.000 0.024 0.000 1.386 108 I HN 0.459 nan 8.210 nan 0.000 0.476 109 A N 7.946 130.788 122.820 0.037 0.000 2.312 109 A HA 0.844 5.164 4.320 -0.000 0.000 0.326 109 A C -0.699 176.913 177.584 0.048 0.000 1.172 109 A CA -0.483 51.571 52.037 0.028 0.000 0.821 109 A CB 0.711 19.730 19.000 0.032 0.000 1.166 109 A HN 0.682 nan 8.150 nan 0.000 0.493 110 L N 2.167 123.412 121.223 0.036 0.000 2.346 110 L HA 0.656 4.996 4.340 -0.000 0.000 0.274 110 L C -0.812 176.096 176.870 0.064 0.000 1.007 110 L CA -0.998 53.873 54.840 0.053 0.000 0.818 110 L CB 1.989 44.056 42.059 0.014 0.000 1.284 110 L HN 0.410 nan 8.230 nan 0.000 0.424 111 V N 3.346 123.328 119.914 0.113 0.000 2.555 111 V HA 0.481 4.601 4.120 -0.000 0.000 0.302 111 V C -0.070 176.066 176.094 0.069 0.000 1.038 111 V CA -0.570 61.802 62.300 0.120 0.000 0.887 111 V CB 2.150 34.119 31.823 0.245 0.000 0.991 111 V HN 0.495 nan 8.190 nan 0.000 0.434 112 L N 3.761 125.004 121.223 0.034 0.000 2.322 112 L HA 0.516 4.856 4.340 -0.000 0.000 0.279 112 L C 1.103 177.965 176.870 -0.013 0.000 1.036 112 L CA -0.673 54.164 54.840 -0.005 0.000 0.807 112 L CB 1.266 43.313 42.059 -0.019 0.000 1.226 112 L HN 0.637 nan 8.230 nan 0.000 0.433 113 N N 2.254 120.931 118.700 -0.039 0.000 2.331 113 N HA -0.051 4.689 4.740 -0.000 0.000 0.180 113 N C 0.347 175.839 175.510 -0.030 0.000 1.019 113 N CA 0.669 53.692 53.050 -0.044 0.000 0.881 113 N CB 0.072 38.523 38.487 -0.060 0.000 0.972 113 N HN 0.610 nan 8.380 nan 0.000 0.435 114 R N 0.151 120.633 120.500 -0.030 0.000 2.752 114 R HA 0.297 4.637 4.340 -0.000 0.000 0.271 114 R C -1.796 174.485 176.300 -0.032 0.000 1.026 114 R CA -0.606 55.477 56.100 -0.028 0.000 0.901 114 R CB 0.700 30.981 30.300 -0.031 0.000 1.243 114 R HN -0.298 nan 8.270 nan 0.000 0.463 115 D N 1.203 121.584 120.400 -0.031 0.000 2.399 115 D HA 0.223 4.863 4.640 -0.000 0.000 0.241 115 D C -0.106 176.168 176.300 -0.044 0.000 1.133 115 D CA 0.188 54.166 54.000 -0.037 0.000 0.890 115 D CB 0.798 41.578 40.800 -0.033 0.000 1.201 115 D HN 0.320 nan 8.370 nan 0.000 0.432 116 L N 3.386 124.576 121.223 -0.055 0.000 2.502 116 L HA 0.206 4.546 4.340 -0.000 0.000 0.247 116 L C -1.522 175.307 176.870 -0.068 0.000 1.180 116 L CA -1.247 53.556 54.840 -0.062 0.000 0.956 116 L CB 1.719 43.734 42.059 -0.072 0.000 1.282 116 L HN 0.211 nan 8.230 nan 0.000 0.470 117 P HA -0.013 nan 4.420 nan 0.000 0.227 117 P C 0.641 177.904 177.300 -0.061 0.000 1.161 117 P CA 0.299 63.364 63.100 -0.058 0.000 0.788 117 P CB 0.464 32.138 31.700 -0.045 0.000 0.822 118 A N 1.015 123.801 122.820 -0.056 0.000 2.451 118 A HA 0.287 4.607 4.320 -0.000 0.000 0.266 118 A C 1.453 178.998 177.584 -0.066 0.000 1.119 118 A CA 0.242 52.247 52.037 -0.052 0.000 0.786 118 A CB -0.298 18.679 19.000 -0.040 0.000 1.061 118 A HN 0.261 nan 8.150 nan 0.000 0.503 119 T N -0.818 113.696 114.554 -0.066 0.000 3.160 119 T HA -0.030 4.320 4.350 -0.000 0.000 0.257 119 T C 0.349 175.009 174.700 -0.067 0.000 1.147 119 T CA 1.068 63.120 62.100 -0.081 0.000 1.064 119 T CB -0.227 68.594 68.868 -0.078 0.000 0.949 119 T HN 0.688 nan 8.240 nan 0.000 0.526 120 D N 0.303 120.675 120.400 -0.046 0.000 2.696 120 D HA 0.204 4.844 4.640 -0.000 0.000 0.269 120 D C 0.284 176.573 176.300 -0.017 0.000 1.319 120 D CA -0.863 53.120 54.000 -0.028 0.000 0.826 120 D CB -0.928 39.861 40.800 -0.019 0.000 1.086 120 D HN 0.514 nan 8.370 nan 0.000 0.481 121 I N 2.095 122.648 120.570 -0.028 0.000 2.845 121 I HA -0.008 4.162 4.170 -0.000 0.000 0.296 121 I C 0.356 176.479 176.117 0.009 0.000 1.216 121 I CA 0.521 61.810 61.300 -0.018 0.000 1.438 121 I CB 0.675 38.652 38.000 -0.039 0.000 1.342 121 I HN 0.159 nan 8.210 nan 0.000 0.577 122 T N 3.499 118.069 114.554 0.026 0.000 2.943 122 T HA 0.216 4.566 4.350 -0.000 0.000 0.284 122 T C 0.771 175.529 174.700 0.098 0.000 1.015 122 T CA -0.527 61.617 62.100 0.073 0.000 1.042 122 T CB 1.214 70.128 68.868 0.078 0.000 1.055 122 T HN 0.605 nan 8.240 nan 0.000 0.500 123 F N 1.974 121.915 119.950 -0.016 0.000 2.087 123 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 123 F C 2.353 178.159 175.800 0.010 0.000 1.100 123 F CA 2.680 60.656 58.000 -0.039 0.000 1.226 123 F CB -0.231 38.738 39.000 -0.051 0.000 0.983 123 F HN 0.855 nan 8.300 nan 0.000 0.479 124 D N -0.606 119.954 120.400 0.266 0.000 2.178 124 D HA -0.207 4.433 4.640 -0.000 0.000 0.202 124 D C 1.670 178.037 176.300 0.113 0.000 0.974 124 D CA 1.508 55.647 54.000 0.232 0.000 0.841 124 D CB -0.752 40.165 40.800 0.195 0.000 0.953 124 D HN 0.488 nan 8.370 nan 0.000 0.478 125 E N 0.189 120.421 120.200 0.053 0.000 2.152 125 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 125 E C 2.229 178.816 176.600 -0.022 0.000 0.983 125 E CA 0.202 56.611 56.400 0.016 0.000 0.818 125 E CB -0.040 29.663 29.700 0.005 0.000 0.758 125 E HN 0.175 nan 8.360 nan 0.000 0.467 126 L N -0.072 121.101 121.223 -0.084 0.000 2.093 126 L HA -0.188 4.151 4.340 -0.000 0.000 0.208 126 L C 1.967 178.748 176.870 -0.149 0.000 1.085 126 L CA 1.384 56.131 54.840 -0.154 0.000 0.755 126 L CB -0.251 41.650 42.059 -0.263 0.000 0.904 126 L HN 0.096 nan 8.230 nan 0.000 0.435 127 Y N 0.290 120.469 120.300 -0.203 0.000 2.102 127 Y HA -0.347 4.203 4.550 -0.000 0.000 0.280 127 Y C 2.650 178.488 175.900 -0.103 0.000 1.178 127 Y CA 2.115 60.118 58.100 -0.161 0.000 1.146 127 Y CB -0.715 37.664 38.460 -0.134 0.000 0.968 127 Y HN 0.397 nan 8.280 nan 0.000 0.504 128 N N -0.284 118.475 118.700 0.098 0.000 2.520 128 N HA -0.104 4.636 4.740 -0.000 0.000 0.185 128 N C 1.358 176.863 175.510 -0.007 0.000 1.068 128 N CA 0.764 53.832 53.050 0.029 0.000 0.911 128 N CB -0.011 38.482 38.487 0.011 0.000 0.961 128 N HN 0.351 nan 8.380 nan 0.000 0.446 129 A N 0.135 122.943 122.820 -0.020 0.000 2.267 129 A HA 0.256 4.576 4.320 -0.000 0.000 0.213 129 A C 0.796 178.352 177.584 -0.047 0.000 1.192 129 A CA -0.304 51.709 52.037 -0.041 0.000 0.851 129 A CB 0.192 19.162 19.000 -0.051 0.000 0.881 129 A HN 0.155 nan 8.150 nan 0.000 0.494 130 I N 0.458 121.005 120.570 -0.039 0.000 2.396 130 I HA 0.094 4.264 4.170 -0.000 0.000 0.289 130 I C 1.296 177.365 176.117 -0.080 0.000 1.056 130 I CA -0.039 61.239 61.300 -0.038 0.000 1.365 130 I CB 1.407 39.400 38.000 -0.013 0.000 1.407 130 I HN 0.461 nan 8.210 nan 0.000 0.509 131 E N 5.835 125.971 120.200 -0.107 0.000 2.057 131 E HA 0.024 4.374 4.350 -0.000 0.000 0.190 131 E C -0.463 175.858 176.600 -0.464 0.000 0.969 131 E CA 0.556 56.778 56.400 -0.296 0.000 0.812 131 E CB 0.402 29.955 29.700 -0.245 0.000 0.777 131 E HN 0.568 nan 8.360 nan 0.000 0.455 132 W N 0.185 121.494 121.300 0.016 0.000 2.936 132 W HA 0.462 5.122 4.660 -0.000 0.000 0.338 132 W C -1.218 175.312 176.519 0.020 0.000 1.121 132 W CA -1.158 56.200 57.345 0.021 0.000 1.209 132 W CB 1.914 31.387 29.460 0.020 0.000 1.420 132 W HN -0.180 nan 8.180 nan 0.000 0.516 133 V N 5.817 125.921 119.914 0.316 0.000 2.448 133 V HA 0.815 4.935 4.120 -0.000 0.000 0.295 133 V C -0.903 175.289 176.094 0.164 0.000 1.025 133 V CA -0.734 61.679 62.300 0.189 0.000 0.859 133 V CB 0.920 32.821 31.823 0.129 0.000 0.988 133 V HN 0.540 nan 8.190 nan 0.000 0.431 134 L N 3.969 125.257 121.223 0.109 0.000 2.376 134 L HA 0.837 5.177 4.340 -0.000 0.000 0.258 134 L C -2.917 173.984 176.870 0.052 0.000 1.013 134 L CA -2.105 52.775 54.840 0.066 0.000 0.822 134 L CB 2.303 44.377 42.059 0.026 0.000 1.388 134 L HN 0.371 nan 8.230 nan 0.000 0.413 135 P HA 0.438 nan 4.420 nan 0.000 0.279 135 P C -1.094 176.233 177.300 0.046 0.000 1.239 135 P CA -0.029 63.093 63.100 0.036 0.000 0.789 135 P CB 1.885 33.596 31.700 0.018 0.000 0.933 136 A N 3.326 126.181 122.820 0.058 0.000 2.515 136 A HA 0.745 5.065 4.320 -0.000 0.000 0.296 136 A C -1.196 176.437 177.584 0.081 0.000 1.094 136 A CA -0.830 51.259 52.037 0.087 0.000 0.718 136 A CB 1.177 20.240 19.000 0.106 0.000 1.307 136 A HN 0.461 nan 8.150 nan 0.000 0.408 137 L N 0.902 122.186 121.223 0.102 0.000 2.329 137 L HA 0.546 4.886 4.340 -0.000 0.000 0.279 137 L C 0.081 177.028 176.870 0.127 0.000 1.014 137 L CA -0.331 54.560 54.840 0.086 0.000 0.814 137 L CB 1.895 43.995 42.059 0.067 0.000 1.257 137 L HN 0.824 nan 8.230 nan 0.000 0.424 138 E N 2.236 122.494 120.200 0.096 0.000 2.145 138 E HA 0.337 4.687 4.350 -0.000 0.000 0.270 138 E C -1.322 175.333 176.600 0.092 0.000 0.906 138 E CA -0.677 55.800 56.400 0.128 0.000 0.761 138 E CB 1.980 31.742 29.700 0.104 0.000 1.116 138 E HN 0.301 nan 8.360 nan 0.000 0.408 139 V N 6.145 126.139 119.914 0.134 0.000 2.322 139 V HA 0.089 4.209 4.120 -0.000 0.000 0.258 139 V C 0.475 176.652 176.094 0.138 0.000 1.074 139 V CA -0.565 61.808 62.300 0.122 0.000 0.909 139 V CB 0.190 32.128 31.823 0.191 0.000 1.090 139 V HN 0.463 nan 8.190 nan 0.000 0.486 140 V N 2.671 122.663 119.914 0.131 0.000 2.881 140 V HA 0.988 5.107 4.120 -0.000 0.000 0.303 140 V C 0.624 176.896 176.094 0.297 0.000 1.070 140 V CA 0.074 62.504 62.300 0.217 0.000 1.074 140 V CB 1.196 33.193 31.823 0.289 0.000 1.012 140 V HN 0.779 nan 8.190 nan 0.000 0.482 141 G N 0.981 109.926 108.800 0.242 0.000 2.672 141 G HA2 0.592 4.552 3.960 -0.000 0.000 0.292 141 G HA3 0.592 4.552 3.960 -0.000 0.000 0.292 141 G C -1.275 173.476 174.900 -0.249 0.000 1.375 141 G CA -0.466 44.719 45.100 0.142 0.000 0.890 141 G HN 1.040 nan 8.290 nan 0.000 0.476 142 S N -1.042 114.335 115.700 -0.537 0.000 2.561 142 S HA 0.491 4.961 4.470 -0.000 0.000 0.303 142 S C 0.619 174.947 174.600 -0.453 0.000 1.110 142 S CA -0.675 57.031 58.200 -0.824 0.000 1.034 142 S CB 1.465 63.637 63.200 -1.714 0.000 1.010 142 S HN 0.447 nan 8.310 nan 0.000 0.482 143 R N 2.740 123.038 120.500 -0.336 0.000 2.310 143 R HA 0.410 4.750 4.340 -0.000 0.000 0.202 143 R C -0.289 175.880 176.300 -0.218 0.000 0.933 143 R CA 0.365 56.330 56.100 -0.224 0.000 1.054 143 R CB -0.272 29.926 30.300 -0.170 0.000 0.985 143 R HN 0.569 nan 8.270 nan 0.000 0.489 144 I N 0.589 120.985 120.570 -0.290 0.000 2.377 144 I HA 0.237 4.407 4.170 -0.000 0.000 0.293 144 I C 0.350 176.340 176.117 -0.213 0.000 0.987 144 I CA -0.993 60.170 61.300 -0.228 0.000 1.185 144 I CB 1.422 39.291 38.000 -0.219 0.000 1.341 144 I HN -0.076 nan 8.210 nan 0.000 0.455 145 R N 5.601 126.027 120.500 -0.124 0.000 2.474 145 R HA -0.144 4.196 4.340 -0.000 0.000 0.290 145 R C -0.140 176.137 176.300 -0.038 0.000 0.918 145 R CA 0.888 56.945 56.100 -0.071 0.000 1.130 145 R CB -0.113 30.161 30.300 -0.044 0.000 0.881 145 R HN 0.678 nan 8.270 nan 0.000 0.416 146 D N 3.489 123.896 120.400 0.011 0.000 2.811 146 D HA -0.242 4.398 4.640 -0.000 0.000 0.231 146 D C -0.319 176.103 176.300 0.203 0.000 1.157 146 D CA 1.395 55.455 54.000 0.099 0.000 0.716 146 D CB -0.910 39.931 40.800 0.068 0.000 1.077 146 D HN 0.833 nan 8.370 nan 0.000 0.428 147 W N -0.286 120.996 121.300 -0.032 0.000 5.400 147 W HA -0.282 4.378 4.660 -0.000 0.000 0.357 147 W C 0.910 177.411 176.519 -0.031 0.000 1.291 147 W CA 1.008 58.331 57.345 -0.035 0.000 0.911 147 W CB -2.154 27.285 29.460 -0.036 0.000 2.382 147 W HN 0.205 nan 8.180 nan 0.000 1.557 148 S N 1.084 116.838 115.700 0.090 0.000 3.517 148 S HA 0.415 4.885 4.470 -0.000 0.000 0.284 148 S C -0.215 174.396 174.600 0.018 0.000 1.260 148 S CA -0.292 57.942 58.200 0.057 0.000 0.975 148 S CB -0.391 62.825 63.200 0.026 0.000 1.540 148 S HN 0.161 nan 8.310 nan 0.000 0.506 149 I N 4.214 124.815 120.570 0.051 0.000 2.465 149 I HA 0.470 4.640 4.170 -0.000 0.000 0.291 149 I C -0.271 175.868 176.117 0.036 0.000 1.014 149 I CA -0.229 61.080 61.300 0.016 0.000 1.093 149 I CB 1.923 39.935 38.000 0.019 0.000 1.267 149 I HN 0.486 nan 8.210 nan 0.000 0.431 150 Q N 4.164 123.974 119.800 0.016 0.000 2.333 150 Q HA 0.298 4.638 4.340 -0.000 0.000 0.266 150 Q C 0.670 176.705 176.000 0.059 0.000 1.053 150 Q CA -0.638 55.199 55.803 0.056 0.000 0.890 150 Q CB 1.027 29.800 28.738 0.059 0.000 1.337 150 Q HN 0.632 nan 8.270 nan 0.000 0.474 151 F N 1.134 121.066 119.950 -0.030 0.000 2.063 151 F HA -0.287 4.240 4.527 -0.000 0.000 0.298 151 F C 1.913 177.659 175.800 -0.091 0.000 1.109 151 F CA 1.987 59.958 58.000 -0.047 0.000 1.212 151 F CB -0.316 38.668 39.000 -0.028 0.000 0.973 151 F HN 0.327 nan 8.300 nan 0.000 0.480 152 V N 0.648 120.559 119.914 -0.006 0.000 2.490 152 V HA -0.293 3.826 4.120 -0.000 0.000 0.250 152 V C 2.057 178.018 176.094 -0.222 0.000 1.061 152 V CA 2.359 64.582 62.300 -0.129 0.000 1.064 152 V CB -0.625 31.220 31.823 0.036 0.000 0.670 152 V HN 0.406 nan 8.190 nan 0.000 0.461 153 D N -0.428 119.874 120.400 -0.163 0.000 2.097 153 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 153 D C 2.195 178.354 176.300 -0.236 0.000 0.984 153 D CA 2.010 55.907 54.000 -0.171 0.000 0.826 153 D CB -0.357 40.370 40.800 -0.121 0.000 0.973 153 D HN 0.493 nan 8.370 nan 0.000 0.460 154 T N 1.130 115.526 114.554 -0.263 0.000 2.674 154 T HA -0.104 4.246 4.350 -0.000 0.000 0.265 154 T C 2.399 176.881 174.700 -0.363 0.000 1.039 154 T CA 0.904 62.836 62.100 -0.280 0.000 1.150 154 T CB -0.703 68.023 68.868 -0.236 0.000 0.864 154 T HN -0.048 nan 8.240 nan 0.000 0.427 155 V N 2.257 121.835 119.914 -0.560 0.000 2.252 155 V HA -0.222 3.898 4.120 -0.000 0.000 0.249 155 V C 3.075 178.867 176.094 -0.503 0.000 1.056 155 V CA 1.847 63.715 62.300 -0.721 0.000 1.022 155 V CB -1.453 29.660 31.823 -1.184 0.000 0.641 155 V HN 0.603 nan 8.190 nan 0.000 0.445 156 A N -0.246 122.339 122.820 -0.391 0.000 1.908 156 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 156 A C 1.842 179.311 177.584 -0.191 0.000 1.181 156 A CA 2.068 53.957 52.037 -0.246 0.000 0.627 156 A CB -0.619 18.265 19.000 -0.192 0.000 0.818 156 A HN 0.547 nan 8.150 nan 0.000 0.445 157 D N -0.544 119.731 120.400 -0.207 0.000 2.504 157 D HA 0.026 4.666 4.640 -0.000 0.000 0.243 157 D C 0.341 176.559 176.300 -0.137 0.000 1.203 157 D CA 0.055 53.952 54.000 -0.171 0.000 0.847 157 D CB -1.082 39.592 40.800 -0.209 0.000 0.973 157 D HN 0.324 nan 8.370 nan 0.000 0.490 158 N N 0.793 119.417 118.700 -0.127 0.000 2.738 158 N HA -0.309 4.431 4.740 -0.000 0.000 0.249 158 N C 0.086 175.550 175.510 -0.077 0.000 1.047 158 N CA 1.008 54.016 53.050 -0.070 0.000 0.707 158 N CB -1.522 36.981 38.487 0.026 0.000 0.937 158 N HN 0.306 nan 8.380 nan 0.000 0.545 159 A N -0.666 122.056 122.820 -0.162 0.000 2.783 159 A HA -0.172 4.148 4.320 -0.000 0.000 0.292 159 A C 1.181 178.732 177.584 -0.055 0.000 1.495 159 A CA 1.781 53.741 52.037 -0.129 0.000 0.787 159 A CB -2.114 16.848 19.000 -0.063 0.000 1.017 159 A HN 1.766 nan 8.150 nan 0.000 0.516 160 S N -3.460 112.183 115.700 -0.095 0.000 3.549 160 S HA -0.258 4.212 4.470 -0.000 0.000 0.366 160 S C 0.632 175.246 174.600 0.023 0.000 1.012 160 S CA 0.646 58.795 58.200 -0.083 0.000 1.141 160 S CB -2.663 60.489 63.200 -0.080 0.000 0.910 160 S HN 1.542 nan 8.310 nan 0.000 0.471 161 C N 0.663 119.984 119.300 0.036 0.000 2.652 161 C HA 0.559 5.019 4.460 -0.000 0.000 0.412 161 C C 1.877 176.929 174.990 0.103 0.000 1.294 161 C CA 0.442 59.518 59.018 0.096 0.000 2.127 161 C CB 0.550 28.363 27.740 0.122 0.000 2.691 161 C HN 0.836 nan 8.230 nan 0.000 0.615 162 G N 1.264 110.152 108.800 0.145 0.000 2.477 162 G HA2 0.565 4.525 3.960 -0.000 0.000 0.197 162 G HA3 0.565 4.525 3.960 -0.000 0.000 0.197 162 G C -0.077 174.940 174.900 0.196 0.000 1.860 162 G CA 0.752 45.937 45.100 0.142 0.000 0.714 162 G HN 1.058 nan 8.290 nan 0.000 0.782 163 V N -2.015 118.033 119.914 0.223 0.000 3.167 163 V HA 0.904 5.024 4.120 -0.000 0.000 0.310 163 V C -1.095 175.190 176.094 0.318 0.000 1.207 163 V CA -1.290 61.170 62.300 0.268 0.000 1.059 163 V CB 1.364 33.367 31.823 0.300 0.000 1.079 163 V HN 1.142 nan 8.190 nan 0.000 0.446 164 Y N 0.337 120.748 120.300 0.185 0.000 2.581 164 Y HA 0.910 5.460 4.550 -0.000 0.000 0.345 164 Y C -0.895 175.098 175.900 0.154 0.000 1.036 164 Y CA -1.185 56.995 58.100 0.133 0.000 1.042 164 Y CB 1.705 40.223 38.460 0.096 0.000 1.289 164 Y HN 1.031 nan 8.280 nan 0.000 0.471 165 V N 3.123 123.154 119.914 0.195 0.000 2.709 165 V HA 0.723 4.843 4.120 -0.000 0.000 0.308 165 V C -1.533 174.650 176.094 0.147 0.000 1.062 165 V CA -0.960 61.401 62.300 0.103 0.000 0.901 165 V CB 1.543 33.394 31.823 0.047 0.000 1.003 165 V HN 0.850 nan 8.190 nan 0.000 0.425 166 I N 5.950 126.581 120.570 0.103 0.000 2.404 166 I HA 0.775 4.945 4.170 -0.000 0.000 0.293 166 I C 0.909 177.045 176.117 0.031 0.000 0.992 166 I CA 0.318 61.673 61.300 0.093 0.000 1.149 166 I CB 1.879 39.946 38.000 0.111 0.000 1.315 166 I HN 0.889 nan 8.210 nan 0.000 0.446 167 G N 3.212 112.022 108.800 0.017 0.000 3.019 167 G HA2 0.861 4.821 3.960 -0.000 0.000 0.152 167 G HA3 0.861 4.821 3.960 -0.000 0.000 0.152 167 G C -0.426 174.455 174.900 -0.032 0.000 1.320 167 G CA -0.332 44.761 45.100 -0.012 0.000 1.013 167 G HN 0.820 nan 8.290 nan 0.000 0.593 168 G N -1.585 107.195 108.800 -0.035 0.000 2.550 168 G HA2 0.607 4.567 3.960 -0.000 0.000 0.293 168 G HA3 0.607 4.567 3.960 -0.000 0.000 0.293 168 G C -3.346 171.540 174.900 -0.023 0.000 1.402 168 G CA -0.744 44.331 45.100 -0.042 0.000 0.784 168 G HN 0.503 nan 8.290 nan 0.000 0.482 169 P HA 0.478 nan 4.420 nan 0.000 0.274 169 P C -0.139 177.141 177.300 -0.033 0.000 1.246 169 P CA -0.152 62.932 63.100 -0.027 0.000 0.795 169 P CB 0.949 32.652 31.700 0.004 0.000 1.006 170 A N 2.127 124.880 122.820 -0.113 0.000 2.409 170 A HA 0.298 4.618 4.320 -0.000 0.000 0.262 170 A C -0.052 177.609 177.584 0.127 0.000 1.113 170 A CA -0.041 51.910 52.037 -0.144 0.000 0.790 170 A CB -0.266 18.322 19.000 -0.687 0.000 1.046 170 A HN 0.425 nan 8.150 nan 0.000 0.496 171 Q N 1.703 121.692 119.800 0.315 0.000 2.377 171 Q HA 0.396 4.736 4.340 -0.000 0.000 0.271 171 Q C -0.648 175.600 176.000 0.413 0.000 1.077 171 Q CA -0.912 55.087 55.803 0.328 0.000 0.820 171 Q CB 1.914 30.764 28.738 0.187 0.000 1.347 171 Q HN 0.710 nan 8.270 nan 0.000 0.444 172 R N 1.874 122.517 120.500 0.238 0.000 2.490 172 R HA 0.218 4.558 4.340 -0.000 0.000 0.278 172 R C -1.499 174.841 176.300 0.067 0.000 1.069 172 R CA -1.684 54.440 56.100 0.040 0.000 1.080 172 R CB 0.134 30.402 30.300 -0.052 0.000 1.030 172 R HN 0.412 nan 8.270 nan 0.000 0.491 173 P HA -0.061 nan 4.420 nan 0.000 0.221 173 P C 0.077 177.430 177.300 0.087 0.000 1.150 173 P CA 0.705 63.871 63.100 0.110 0.000 0.800 173 P CB 0.156 31.944 31.700 0.147 0.000 0.787 174 A N 0.397 123.229 122.820 0.021 0.000 2.537 174 A HA 0.385 4.705 4.320 -0.000 0.000 0.260 174 A C 1.573 179.163 177.584 0.009 0.000 1.082 174 A CA 0.748 52.776 52.037 -0.016 0.000 0.765 174 A CB -1.408 17.572 19.000 -0.033 0.000 1.019 174 A HN 0.404 nan 8.150 nan 0.000 0.507 175 G N 1.637 110.439 108.800 0.003 0.000 2.217 175 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.246 175 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.246 175 G C 0.270 175.204 174.900 0.056 0.000 0.990 175 G CA 0.184 45.298 45.100 0.022 0.000 0.627 175 G HN 0.772 nan 8.290 nan 0.000 0.522 176 L N 1.500 122.773 121.223 0.084 0.000 2.410 176 L HA 0.305 4.645 4.340 -0.000 0.000 0.273 176 L C 0.102 177.047 176.870 0.126 0.000 1.152 176 L CA -0.252 54.651 54.840 0.105 0.000 0.855 176 L CB 0.823 42.956 42.059 0.123 0.000 1.129 176 L HN 0.179 nan 8.230 nan 0.000 0.463 177 D N 3.987 124.447 120.400 0.100 0.000 2.393 177 D HA 0.170 4.810 4.640 -0.000 0.000 0.232 177 D C 0.651 176.999 176.300 0.079 0.000 1.192 177 D CA 0.016 54.077 54.000 0.102 0.000 0.882 177 D CB 0.856 41.700 40.800 0.073 0.000 1.038 177 D HN 0.354 nan 8.370 nan 0.000 0.499 178 L N 3.287 124.569 121.223 0.098 0.000 2.529 178 L HA 0.144 4.484 4.340 -0.000 0.000 0.223 178 L C 2.255 178.977 176.870 -0.247 0.000 1.113 178 L CA 0.166 54.986 54.840 -0.033 0.000 0.861 178 L CB 0.105 42.178 42.059 0.022 0.000 1.012 178 L HN 0.328 nan 8.230 nan 0.000 0.461 179 K N 0.748 121.063 120.400 -0.141 0.000 2.099 179 K HA -0.006 4.314 4.320 -0.000 0.000 0.203 179 K C 0.690 177.253 176.600 -0.062 0.000 1.047 179 K CA 0.961 57.154 56.287 -0.157 0.000 0.963 179 K CB 0.252 32.804 32.500 0.087 0.000 0.759 179 K HN 0.198 nan 8.250 nan 0.000 0.451 180 N N 0.633 119.329 118.700 -0.007 0.000 2.451 180 N HA 0.083 4.823 4.740 -0.000 0.000 0.264 180 N C -1.065 174.449 175.510 0.008 0.000 1.167 180 N CA -0.423 52.630 53.050 0.005 0.000 0.898 180 N CB 0.415 38.915 38.487 0.022 0.000 1.176 180 N HN 0.253 nan 8.380 nan 0.000 0.507 181 C N 0.174 119.472 119.300 -0.003 0.000 2.289 181 C HA 0.757 5.217 4.460 -0.000 0.000 0.340 181 C C 1.176 176.176 174.990 0.018 0.000 1.152 181 C CA -1.849 57.177 59.018 0.013 0.000 1.650 181 C CB -1.384 26.365 27.740 0.014 0.000 2.203 181 C HN 0.348 nan 8.230 nan 0.000 0.511 182 A N 6.490 129.326 122.820 0.027 0.000 2.462 182 A HA 0.554 4.874 4.320 -0.000 0.000 0.243 182 A C 0.092 177.706 177.584 0.049 0.000 1.076 182 A CA 0.056 52.112 52.037 0.032 0.000 0.773 182 A CB 0.260 19.277 19.000 0.028 0.000 1.010 182 A HN 1.027 nan 8.150 nan 0.000 0.493 183 M N 2.664 122.296 119.600 0.052 0.000 2.326 183 M HA 0.412 4.892 4.480 -0.000 0.000 0.306 183 M C -1.458 174.888 176.300 0.076 0.000 1.054 183 M CA -0.389 54.954 55.300 0.073 0.000 0.922 183 M CB 1.634 34.275 32.600 0.068 0.000 1.632 183 M HN 0.652 nan 8.290 nan 0.000 0.436 184 K N 5.556 126.016 120.400 0.101 0.000 2.324 184 K HA 0.578 4.898 4.320 -0.000 0.000 0.253 184 K C -1.254 175.432 176.600 0.142 0.000 0.932 184 K CA -0.584 55.760 56.287 0.095 0.000 0.799 184 K CB 3.036 35.571 32.500 0.058 0.000 1.154 184 K HN 0.885 nan 8.250 nan 0.000 0.425 185 M N 1.807 121.484 119.600 0.129 0.000 2.326 185 M HA 0.246 4.726 4.480 -0.000 0.000 0.306 185 M C -0.854 175.540 176.300 0.157 0.000 1.054 185 M CA -0.359 55.043 55.300 0.169 0.000 0.922 185 M CB 2.056 34.760 32.600 0.173 0.000 1.632 185 M HN 0.752 nan 8.290 nan 0.000 0.436 186 T N 1.552 116.201 114.554 0.158 0.000 2.888 186 T HA 0.595 4.945 4.350 -0.000 0.000 0.284 186 T C -0.728 173.966 174.700 -0.010 0.000 1.017 186 T CA -0.931 61.213 62.100 0.073 0.000 1.022 186 T CB 1.737 70.632 68.868 0.045 0.000 1.013 186 T HN 0.852 nan 8.240 nan 0.000 0.465 187 R N 2.257 122.662 120.500 -0.157 0.000 2.387 187 R HA 0.320 4.660 4.340 -0.000 0.000 0.314 187 R C -0.254 175.864 176.300 -0.304 0.000 0.958 187 R CA -0.459 55.333 56.100 -0.515 0.000 0.846 187 R CB 0.319 30.263 30.300 -0.593 0.000 1.147 187 R HN 0.823 nan 8.270 nan 0.000 0.447 188 N N 4.241 122.760 118.700 -0.302 0.000 2.707 188 N HA -0.293 4.446 4.740 -0.000 0.000 0.253 188 N C -0.757 174.693 175.510 -0.100 0.000 0.998 188 N CA 1.408 54.360 53.050 -0.163 0.000 0.751 188 N CB -0.855 37.544 38.487 -0.146 0.000 0.920 188 N HN 0.955 nan 8.380 nan 0.000 0.539 189 N N -1.751 116.902 118.700 -0.078 0.000 2.979 189 N HA -0.182 4.558 4.740 -0.000 0.000 0.234 189 N C -0.606 174.885 175.510 -0.032 0.000 0.938 189 N CA 1.616 54.644 53.050 -0.037 0.000 0.961 189 N CB -0.584 37.886 38.487 -0.029 0.000 1.089 189 N HN 0.863 nan 8.380 nan 0.000 0.576 190 E N -0.001 120.173 120.200 -0.043 0.000 2.248 190 E HA 0.406 4.756 4.350 -0.000 0.000 0.267 190 E C -0.611 175.983 176.600 -0.011 0.000 0.877 190 E CA -0.762 55.623 56.400 -0.026 0.000 0.759 190 E CB 2.139 31.821 29.700 -0.030 0.000 1.182 190 E HN 0.027 nan 8.360 nan 0.000 0.418 191 E N 1.929 122.131 120.200 0.004 0.000 2.465 191 E HA 0.012 4.362 4.350 -0.000 0.000 0.260 191 E C 0.452 177.070 176.600 0.029 0.000 0.980 191 E CA 0.306 56.720 56.400 0.023 0.000 0.927 191 E CB 1.127 30.838 29.700 0.018 0.000 0.934 191 E HN 0.566 nan 8.360 nan 0.000 0.459 192 V N 0.341 120.289 119.914 0.056 0.000 3.497 192 V HA 0.327 4.447 4.120 -0.000 0.000 0.272 192 V C 0.272 176.403 176.094 0.062 0.000 1.474 192 V CA -0.091 62.247 62.300 0.063 0.000 1.025 192 V CB 1.008 32.894 31.823 0.104 0.000 0.820 192 V HN 0.358 nan 8.190 nan 0.000 0.437 193 S N 0.232 115.974 115.700 0.069 0.000 2.537 193 S HA 0.779 5.249 4.470 -0.000 0.000 0.271 193 S C -0.799 173.836 174.600 0.059 0.000 1.148 193 S CA 0.434 58.667 58.200 0.055 0.000 0.868 193 S CB 2.001 65.234 63.200 0.055 0.000 1.115 193 S HN 1.487 nan 8.310 nan 0.000 0.461 194 S N 1.778 117.509 115.700 0.051 0.000 2.615 194 S HA 1.009 5.479 4.470 -0.000 0.000 0.269 194 S C -0.031 174.602 174.600 0.056 0.000 1.161 194 S CA -0.143 58.089 58.200 0.053 0.000 0.817 194 S CB 1.012 64.237 63.200 0.042 0.000 1.131 194 S HN 1.843 nan 8.310 nan 0.000 0.467 195 G N 0.323 109.155 108.800 0.053 0.000 2.356 195 G HA2 0.670 4.630 3.960 -0.000 0.000 0.281 195 G HA3 0.670 4.630 3.960 -0.000 0.000 0.281 195 G C -2.006 172.914 174.900 0.033 0.000 1.246 195 G CA -0.446 44.684 45.100 0.050 0.000 0.889 195 G HN 1.238 nan 8.290 nan 0.000 0.486 196 R N -1.560 118.950 120.500 0.017 0.000 2.712 196 R HA 0.579 4.919 4.340 -0.000 0.000 0.272 196 R C 1.037 177.321 176.300 -0.026 0.000 1.032 196 R CA -0.237 55.863 56.100 -0.000 0.000 0.874 196 R CB 1.010 31.308 30.300 -0.005 0.000 1.256 196 R HN 1.307 nan 8.270 nan 0.000 0.468 197 G N 0.566 109.341 108.800 -0.043 0.000 2.503 197 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.221 197 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.221 197 G C 1.245 176.088 174.900 -0.094 0.000 1.131 197 G CA 1.379 46.427 45.100 -0.087 0.000 0.756 197 G HN 0.734 nan 8.290 nan 0.000 0.572 198 S N 0.469 116.126 115.700 -0.071 0.000 2.474 198 S HA -0.002 4.468 4.470 -0.000 0.000 0.235 198 S C 1.782 176.326 174.600 -0.094 0.000 0.997 198 S CA 1.242 59.409 58.200 -0.054 0.000 0.949 198 S CB -0.165 63.019 63.200 -0.028 0.000 0.766 198 S HN 0.615 nan 8.310 nan 0.000 0.517 199 E N 0.069 120.181 120.200 -0.147 0.000 2.347 199 E HA -0.004 4.346 4.350 -0.000 0.000 0.196 199 E C 0.390 176.733 176.600 -0.428 0.000 1.008 199 E CA 0.348 56.552 56.400 -0.328 0.000 0.852 199 E CB -0.133 29.332 29.700 -0.392 0.000 0.783 199 E HN 0.537 nan 8.360 nan 0.000 0.505 200 C N 2.217 121.398 119.300 -0.198 0.000 2.225 200 C HA 0.247 4.707 4.460 -0.000 0.000 0.437 200 C C 1.167 176.135 174.990 -0.036 0.000 1.039 200 C CA -0.311 58.649 59.018 -0.097 0.000 1.406 200 C CB -2.247 25.479 27.740 -0.023 0.000 1.548 200 C HN 0.501 nan 8.230 nan 0.000 0.515 201 L N 3.645 124.832 121.223 -0.059 0.000 3.839 201 L HA -0.287 4.052 4.340 -0.000 0.000 0.416 201 L C 1.506 178.387 176.870 0.018 0.000 1.195 201 L CA 1.001 55.828 54.840 -0.023 0.000 0.946 201 L CB -1.562 40.495 42.059 -0.004 0.000 1.891 201 L HN 1.076 nan 8.230 nan 0.000 0.963 202 G N -1.301 107.498 108.800 -0.002 0.000 2.320 202 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.242 202 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.242 202 G C 0.105 175.077 174.900 0.120 0.000 1.033 202 G CA 0.569 45.690 45.100 0.035 0.000 0.620 202 G HN 0.772 nan 8.290 nan 0.000 0.517 203 H N -0.379 118.710 119.070 0.033 0.000 3.153 203 H HA 0.292 4.848 4.556 -0.000 0.000 0.323 203 H C -2.533 172.848 175.328 0.089 0.000 1.096 203 H CA -0.209 55.890 56.048 0.084 0.000 1.385 203 H CB 1.530 31.386 29.762 0.156 0.000 2.027 203 H HN -0.037 nan 8.280 nan 0.000 0.499 204 P HA -0.083 nan 4.420 nan 0.000 0.217 204 P C 1.713 179.121 177.300 0.181 0.000 1.148 204 P CA 1.086 64.245 63.100 0.099 0.000 0.828 204 P CB 0.326 32.022 31.700 -0.007 0.000 0.783 205 L N -1.516 119.916 121.223 0.348 0.000 2.376 205 L HA -0.082 4.258 4.340 -0.000 0.000 0.219 205 L C 1.896 178.819 176.870 0.089 0.000 1.133 205 L CA 0.853 55.694 54.840 0.002 0.000 0.816 205 L CB -0.807 40.914 42.059 -0.563 0.000 0.933 205 L HN 0.035 nan 8.230 nan 0.000 0.449 206 N N 0.898 119.772 118.700 0.290 0.000 2.142 206 N HA -0.126 4.613 4.740 -0.000 0.000 0.186 206 N C 1.991 177.628 175.510 0.211 0.000 1.023 206 N CA 1.501 54.706 53.050 0.259 0.000 0.852 206 N CB -0.169 38.452 38.487 0.223 0.000 0.998 206 N HN 0.284 nan 8.380 nan 0.000 0.424 207 A N 1.069 123.991 122.820 0.170 0.000 1.902 207 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 207 A C 2.368 180.086 177.584 0.223 0.000 1.181 207 A CA 1.987 54.129 52.037 0.175 0.000 0.623 207 A CB -0.847 18.218 19.000 0.108 0.000 0.818 207 A HN 0.316 nan 8.150 nan 0.000 0.443 208 A N -0.634 122.259 122.820 0.123 0.000 1.902 208 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 208 A C 2.248 179.865 177.584 0.056 0.000 1.181 208 A CA 1.797 53.870 52.037 0.061 0.000 0.623 208 A CB -0.923 18.060 19.000 -0.028 0.000 0.818 208 A HN 0.377 nan 8.150 nan 0.000 0.443 209 V N -1.989 117.966 119.914 0.068 0.000 2.261 209 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 209 V C 2.185 178.341 176.094 0.102 0.000 1.047 209 V CA 1.954 64.291 62.300 0.061 0.000 1.015 209 V CB -1.023 30.860 31.823 0.100 0.000 0.642 209 V HN 0.872 nan 8.190 nan 0.000 0.446 210 W N 0.502 121.812 121.300 0.017 0.000 2.318 210 W HA -0.287 4.373 4.660 -0.000 0.000 0.313 210 W C 2.220 178.738 176.519 -0.000 0.000 1.221 210 W CA 2.249 59.608 57.345 0.024 0.000 1.266 210 W CB -0.376 29.117 29.460 0.054 0.000 1.150 210 W HN 0.239 nan 8.180 nan 0.000 0.496 211 L N 1.542 122.867 121.223 0.170 0.000 2.027 211 L HA -0.029 4.311 4.340 -0.000 0.000 0.206 211 L C 2.526 179.229 176.870 -0.278 0.000 1.074 211 L CA 2.857 57.638 54.840 -0.100 0.000 0.745 211 L CB -1.499 40.635 42.059 0.124 0.000 0.898 211 L HN 0.069 nan 8.230 nan 0.000 0.433 212 A N -0.302 122.422 122.820 -0.160 0.000 1.908 212 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 212 A C 2.421 179.876 177.584 -0.214 0.000 1.181 212 A CA 2.037 53.974 52.037 -0.167 0.000 0.627 212 A CB -0.586 18.350 19.000 -0.107 0.000 0.818 212 A HN 0.536 nan 8.150 nan 0.000 0.445 213 R N -0.708 119.649 120.500 -0.238 0.000 2.062 213 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 213 R C 2.303 178.400 176.300 -0.338 0.000 1.136 213 R CA 1.321 57.271 56.100 -0.250 0.000 0.948 213 R CB -0.293 29.872 30.300 -0.225 0.000 0.845 213 R HN 0.313 nan 8.270 nan 0.000 0.430 214 K N 0.373 120.449 120.400 -0.539 0.000 2.001 214 K HA -0.155 4.165 4.320 -0.000 0.000 0.214 214 K C 2.062 178.402 176.600 -0.433 0.000 1.050 214 K CA 1.523 57.467 56.287 -0.571 0.000 0.934 214 K CB -0.174 31.794 32.500 -0.887 0.000 0.718 214 K HN 0.132 nan 8.250 nan 0.000 0.443 215 M N 0.040 119.366 119.600 -0.456 0.000 2.149 215 M HA -0.126 4.354 4.480 -0.000 0.000 0.261 215 M C 2.326 178.478 176.300 -0.247 0.000 1.064 215 M CA 1.470 56.542 55.300 -0.380 0.000 1.102 215 M CB -1.286 31.098 32.600 -0.361 0.000 1.369 215 M HN 0.121 nan 8.290 nan 0.000 0.408 216 A N 0.216 122.906 122.820 -0.216 0.000 1.902 216 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 216 A C 2.410 179.910 177.584 -0.140 0.000 1.181 216 A CA 2.319 54.263 52.037 -0.154 0.000 0.623 216 A CB -0.876 18.043 19.000 -0.135 0.000 0.818 216 A HN 0.603 nan 8.150 nan 0.000 0.443 217 S N -1.142 114.460 115.700 -0.163 0.000 2.461 217 S HA 0.028 4.498 4.470 -0.000 0.000 0.228 217 S C 1.394 175.919 174.600 -0.125 0.000 1.005 217 S CA 0.965 59.086 58.200 -0.133 0.000 0.942 217 S CB -0.266 62.851 63.200 -0.139 0.000 0.776 217 S HN 0.176 nan 8.310 nan 0.000 0.514 218 L N 1.741 122.872 121.223 -0.152 0.000 2.599 218 L HA 0.377 4.717 4.340 -0.000 0.000 0.230 218 L C 1.893 178.701 176.870 -0.103 0.000 1.141 218 L CA 0.785 55.546 54.840 -0.131 0.000 0.877 218 L CB -1.120 40.847 42.059 -0.154 0.000 1.009 218 L HN 0.620 nan 8.230 nan 0.000 0.447 219 G N -0.092 108.650 108.800 -0.097 0.000 2.143 219 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.248 219 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.248 219 G C 0.367 175.228 174.900 -0.065 0.000 0.991 219 G CA 0.316 45.373 45.100 -0.071 0.000 0.689 219 G HN 0.505 nan 8.290 nan 0.000 0.522 220 E N 0.608 120.755 120.200 -0.089 0.000 3.406 220 E HA 0.290 4.640 4.350 -0.000 0.000 0.210 220 E C -2.730 173.803 176.600 -0.111 0.000 1.167 220 E CA -1.961 54.391 56.400 -0.079 0.000 1.132 220 E CB 1.278 30.940 29.700 -0.064 0.000 1.309 220 E HN 0.289 nan 8.360 nan 0.000 0.424 221 P HA -0.048 nan 4.420 nan 0.000 0.267 221 P C 0.061 177.301 177.300 -0.101 0.000 1.200 221 P CA -0.004 63.032 63.100 -0.107 0.000 0.772 221 P CB 0.677 32.329 31.700 -0.080 0.000 0.855 222 L N 2.911 124.066 121.223 -0.114 0.000 2.525 222 L HA 0.062 4.402 4.340 -0.000 0.000 0.278 222 L C 1.387 178.218 176.870 -0.067 0.000 1.218 222 L CA 0.408 55.190 54.840 -0.096 0.000 0.878 222 L CB -0.135 41.864 42.059 -0.100 0.000 1.127 222 L HN 0.306 nan 8.230 nan 0.000 0.492 223 R N 1.126 121.594 120.500 -0.052 0.000 2.536 223 R HA 0.260 4.600 4.340 -0.000 0.000 0.279 223 R C 0.022 176.307 176.300 -0.026 0.000 1.001 223 R CA -0.741 55.339 56.100 -0.035 0.000 1.027 223 R CB 1.445 31.730 30.300 -0.025 0.000 1.096 223 R HN 0.593 nan 8.270 nan 0.000 0.502 224 T N -0.327 114.216 114.554 -0.019 0.000 2.933 224 T HA 0.106 4.456 4.350 -0.000 0.000 0.306 224 T C 1.266 175.968 174.700 0.004 0.000 1.045 224 T CA 1.468 63.562 62.100 -0.010 0.000 1.143 224 T CB 0.146 69.009 68.868 -0.009 0.000 1.003 224 T HN 0.807 nan 8.240 nan 0.000 0.540 225 G N 3.801 112.611 108.800 0.017 0.000 2.217 225 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.246 225 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.246 225 G C -0.035 174.886 174.900 0.035 0.000 0.990 225 G CA 0.121 45.244 45.100 0.038 0.000 0.627 225 G HN 0.839 nan 8.290 nan 0.000 0.522 226 D N 0.235 120.642 120.400 0.011 0.000 2.423 226 D HA 0.419 5.059 4.640 -0.000 0.000 0.238 226 D C 0.576 176.879 176.300 0.004 0.000 1.142 226 D CA 0.163 54.161 54.000 -0.004 0.000 0.884 226 D CB 1.181 41.963 40.800 -0.031 0.000 1.199 226 D HN 0.444 nan 8.370 nan 0.000 0.438 227 I N 1.882 122.446 120.570 -0.009 0.000 2.412 227 I HA 0.359 4.529 4.170 -0.000 0.000 0.296 227 I C -0.773 175.306 176.117 -0.063 0.000 0.987 227 I CA -0.612 60.676 61.300 -0.020 0.000 1.180 227 I CB 0.745 38.735 38.000 -0.016 0.000 1.340 227 I HN 0.204 nan 8.210 nan 0.000 0.455 228 I N 7.968 128.509 120.570 -0.049 0.000 2.418 228 I HA 0.300 4.470 4.170 -0.000 0.000 0.287 228 I C -0.831 175.256 176.117 -0.050 0.000 1.008 228 I CA -0.590 60.682 61.300 -0.047 0.000 1.104 228 I CB 1.648 39.636 38.000 -0.020 0.000 1.264 228 I HN 0.382 nan 8.210 nan 0.000 0.438 229 L N 5.960 127.140 121.223 -0.071 0.000 2.260 229 L HA 0.236 4.576 4.340 -0.000 0.000 0.289 229 L C 1.386 178.263 176.870 0.012 0.000 1.057 229 L CA -0.236 54.574 54.840 -0.049 0.000 0.811 229 L CB 1.220 43.223 42.059 -0.094 0.000 1.184 229 L HN 0.706 nan 8.230 nan 0.000 0.429 230 T N -1.140 113.430 114.554 0.026 0.000 3.148 230 T HA 0.347 4.697 4.350 -0.000 0.000 0.253 230 T C 0.779 175.515 174.700 0.059 0.000 1.134 230 T CA 0.220 62.349 62.100 0.049 0.000 1.051 230 T CB 0.130 69.023 68.868 0.042 0.000 0.959 230 T HN 0.876 nan 8.240 nan 0.000 0.525 231 G N 0.453 109.287 108.800 0.057 0.000 2.484 231 G HA2 0.403 4.363 3.960 -0.000 0.000 0.685 231 G HA3 0.403 4.363 3.960 -0.000 0.000 0.685 231 G C -0.386 174.567 174.900 0.089 0.000 1.294 231 G CA -0.671 44.474 45.100 0.073 0.000 0.879 231 G HN 0.866 nan 8.290 nan 0.000 0.646 232 A N 0.059 122.947 122.820 0.113 0.000 2.520 232 A HA 0.586 4.906 4.320 -0.000 0.000 0.245 232 A C 1.544 179.278 177.584 0.250 0.000 1.072 232 A CA 0.545 52.656 52.037 0.122 0.000 0.761 232 A CB 0.200 19.205 19.000 0.008 0.000 1.004 232 A HN 1.295 nan 8.150 nan 0.000 0.499 233 L N 2.265 123.580 121.223 0.153 0.000 2.375 233 L HA 0.241 4.581 4.340 -0.000 0.000 0.215 233 L C 1.343 178.314 176.870 0.169 0.000 1.108 233 L CA 0.882 55.800 54.840 0.129 0.000 0.830 233 L CB -0.153 41.948 42.059 0.070 0.000 0.959 233 L HN 0.833 nan 8.230 nan 0.000 0.457 234 G N -1.491 107.406 108.800 0.161 0.000 2.687 234 G HA2 0.486 4.446 3.960 -0.000 0.000 0.291 234 G HA3 0.486 4.446 3.960 -0.000 0.000 0.291 234 G C -2.979 171.924 174.900 0.006 0.000 1.420 234 G CA -0.861 44.321 45.100 0.137 0.000 0.796 234 G HN -0.346 nan 8.290 nan 0.000 0.485 235 P HA 0.223 nan 4.420 nan 0.000 0.268 235 P C 0.535 177.769 177.300 -0.110 0.000 1.205 235 P CA -0.126 62.902 63.100 -0.120 0.000 0.771 235 P CB 0.516 32.171 31.700 -0.075 0.000 0.858 236 M N 2.465 121.967 119.600 -0.164 0.000 2.226 236 M HA 0.466 4.946 4.480 -0.000 0.000 0.324 236 M C -0.200 175.998 176.300 -0.169 0.000 1.112 236 M CA -0.476 54.719 55.300 -0.175 0.000 1.176 236 M CB 0.639 33.096 32.600 -0.237 0.000 1.430 236 M HN 0.161 nan 8.290 nan 0.000 0.462 237 V N 0.122 119.938 119.914 -0.165 0.000 2.962 237 V HA 0.922 5.042 4.120 -0.000 0.000 0.313 237 V C -0.347 175.655 176.094 -0.153 0.000 1.099 237 V CA -0.673 61.560 62.300 -0.112 0.000 0.971 237 V CB 1.506 33.345 31.823 0.026 0.000 1.028 237 V HN 1.214 nan 8.190 nan 0.000 0.430 238 A N 3.473 126.230 122.820 -0.104 0.000 2.425 238 A HA 0.640 4.960 4.320 -0.000 0.000 0.249 238 A C -0.030 177.550 177.584 -0.008 0.000 1.084 238 A CA -0.194 51.784 52.037 -0.099 0.000 0.781 238 A CB 0.384 19.341 19.000 -0.072 0.000 1.019 238 A HN 1.445 nan 8.150 nan 0.000 0.490 239 V N 3.705 123.575 119.914 -0.074 0.000 2.439 239 V HA 0.229 4.349 4.120 -0.000 0.000 0.282 239 V C 0.142 176.288 176.094 0.087 0.000 1.039 239 V CA -0.382 61.877 62.300 -0.068 0.000 0.913 239 V CB 0.989 32.514 31.823 -0.496 0.000 0.983 239 V HN 1.014 nan 8.190 nan 0.000 0.460 240 N N 2.003 120.737 118.700 0.056 0.000 2.362 240 N HA 0.718 5.458 4.740 -0.000 0.000 0.299 240 N C -0.231 175.072 175.510 -0.345 0.000 1.170 240 N CA -0.697 52.304 53.050 -0.082 0.000 0.825 240 N CB 1.370 39.799 38.487 -0.097 0.000 1.299 240 N HN 0.850 nan 8.380 nan 0.000 0.502 241 A N 0.363 122.600 122.820 -0.972 0.000 2.584 241 A HA 0.354 4.674 4.320 -0.000 0.000 0.239 241 A C 1.504 178.918 177.584 -0.283 0.000 1.043 241 A CA 0.959 52.473 52.037 -0.872 0.000 0.756 241 A CB -1.128 17.348 19.000 -0.873 0.000 0.963 241 A HN 1.037 nan 8.150 nan 0.000 0.511 242 G N 2.013 110.764 108.800 -0.082 0.000 2.234 242 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.260 242 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.260 242 G C 0.050 174.969 174.900 0.032 0.000 0.987 242 G CA 0.438 45.533 45.100 -0.009 0.000 0.625 242 G HN 0.904 nan 8.290 nan 0.000 0.532 243 D N 0.341 120.777 120.400 0.059 0.000 2.472 243 D HA 0.352 4.992 4.640 -0.000 0.000 0.237 243 D C 0.802 177.175 176.300 0.121 0.000 1.141 243 D CA 0.324 54.334 54.000 0.016 0.000 0.875 243 D CB 0.577 41.394 40.800 0.028 0.000 1.192 243 D HN 0.473 nan 8.370 nan 0.000 0.450 244 R N 2.781 123.227 120.500 -0.090 0.000 2.360 244 R HA 0.318 4.658 4.340 -0.000 0.000 0.318 244 R C -1.218 174.981 176.300 -0.168 0.000 0.950 244 R CA -0.553 55.538 56.100 -0.015 0.000 0.837 244 R CB 0.343 30.630 30.300 -0.022 0.000 1.165 244 R HN 0.195 nan 8.270 nan 0.000 0.458 245 F N 2.053 122.079 119.950 0.126 0.000 2.450 245 F HA 0.357 4.884 4.527 -0.000 0.000 0.332 245 F C 0.215 176.053 175.800 0.064 0.000 1.093 245 F CA -0.456 57.607 58.000 0.106 0.000 1.003 245 F CB 1.944 41.038 39.000 0.157 0.000 1.151 245 F HN 0.496 nan 8.300 nan 0.000 0.474 246 E N 1.965 122.303 120.200 0.231 0.000 2.278 246 E HA 0.735 5.085 4.350 -0.000 0.000 0.272 246 E C -1.837 174.855 176.600 0.154 0.000 0.890 246 E CA -0.752 55.730 56.400 0.136 0.000 0.770 246 E CB 1.641 31.398 29.700 0.095 0.000 1.212 246 E HN 0.711 nan 8.360 nan 0.000 0.415 247 A N 4.484 127.345 122.820 0.070 0.000 2.350 247 A HA 0.581 4.901 4.320 -0.000 0.000 0.324 247 A C -1.248 176.313 177.584 -0.038 0.000 1.118 247 A CA -0.621 51.471 52.037 0.093 0.000 0.783 247 A CB 0.945 19.997 19.000 0.085 0.000 1.236 247 A HN 0.728 nan 8.150 nan 0.000 0.457 248 H N 1.627 120.730 119.070 0.054 0.000 2.505 248 H HA 0.463 5.019 4.556 -0.000 0.000 0.338 248 H C -1.229 174.123 175.328 0.040 0.000 1.057 248 H CA -0.187 55.887 56.048 0.043 0.000 1.202 248 H CB 1.637 31.421 29.762 0.036 0.000 1.466 248 H HN 0.494 nan 8.280 nan 0.000 0.499 249 I N 2.552 123.193 120.570 0.118 0.000 2.382 249 I HA 0.048 4.218 4.170 -0.000 0.000 0.286 249 I C 0.605 176.771 176.117 0.083 0.000 1.002 249 I CA -0.397 60.954 61.300 0.086 0.000 1.135 249 I CB 1.763 39.797 38.000 0.057 0.000 1.288 249 I HN 0.456 nan 8.210 nan 0.000 0.448 250 E N 5.162 125.408 120.200 0.076 0.000 2.480 250 E HA 0.062 4.412 4.350 -0.000 0.000 0.258 250 E C 1.183 177.817 176.600 0.058 0.000 0.984 250 E CA 1.140 57.579 56.400 0.066 0.000 0.930 250 E CB 0.458 30.188 29.700 0.050 0.000 0.936 250 E HN 0.953 nan 8.360 nan 0.000 0.466 251 G N 3.885 112.721 108.800 0.060 0.000 2.179 251 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 251 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 251 G C 0.710 175.647 174.900 0.062 0.000 0.977 251 G CA 0.544 45.679 45.100 0.058 0.000 0.641 251 G HN 0.606 nan 8.290 nan 0.000 0.533 252 I N -0.667 119.940 120.570 0.062 0.000 3.570 252 I HA 0.572 4.742 4.170 -0.000 0.000 0.270 252 I C 1.566 177.713 176.117 0.051 0.000 1.162 252 I CA 1.122 62.459 61.300 0.061 0.000 1.413 252 I CB 0.814 38.848 38.000 0.057 0.000 1.437 252 I HN 0.744 nan 8.210 nan 0.000 0.457 253 G N 0.240 109.066 108.800 0.044 0.000 2.373 253 G HA2 0.285 4.245 3.960 -0.000 0.000 0.250 253 G HA3 0.285 4.245 3.960 -0.000 0.000 0.250 253 G C -1.382 173.506 174.900 -0.021 0.000 1.304 253 G CA 0.077 45.190 45.100 0.021 0.000 0.948 253 G HN 0.372 nan 8.290 nan 0.000 0.474 254 S N -1.551 114.100 115.700 -0.082 0.000 2.556 254 S HA 0.846 5.316 4.470 -0.000 0.000 0.271 254 S C -0.993 173.530 174.600 -0.129 0.000 1.135 254 S CA -0.044 58.034 58.200 -0.203 0.000 0.858 254 S CB 1.814 64.712 63.200 -0.503 0.000 1.114 254 S HN 1.954 nan 8.310 nan 0.000 0.468 255 V N -0.230 119.615 119.914 -0.115 0.000 2.789 255 V HA 1.000 5.120 4.120 -0.000 0.000 0.311 255 V C -0.057 176.021 176.094 -0.028 0.000 1.073 255 V CA -0.639 61.635 62.300 -0.044 0.000 0.921 255 V CB 1.062 32.888 31.823 0.005 0.000 1.009 255 V HN 1.503 nan 8.190 nan 0.000 0.426 256 A N 2.183 124.998 122.820 -0.007 0.000 2.475 256 A HA 1.065 5.385 4.320 -0.000 0.000 0.301 256 A C -0.448 177.144 177.584 0.013 0.000 1.059 256 A CA -0.204 51.846 52.037 0.022 0.000 0.710 256 A CB 1.978 20.981 19.000 0.006 0.000 1.288 256 A HN 2.167 nan 8.150 nan 0.000 0.408 257 A N 0.802 123.646 122.820 0.040 0.000 2.549 257 A HA 0.865 5.185 4.320 -0.000 0.000 0.297 257 A C -0.512 177.051 177.584 -0.034 0.000 1.061 257 A CA -0.441 51.553 52.037 -0.072 0.000 0.690 257 A CB 1.447 20.347 19.000 -0.167 0.000 1.287 257 A HN 0.998 nan 8.150 nan 0.000 0.402 258 T N 1.335 115.790 114.554 -0.165 0.000 2.841 258 T HA 0.647 4.997 4.350 -0.000 0.000 0.283 258 T C -0.906 173.669 174.700 -0.209 0.000 1.000 258 T CA -0.054 62.014 62.100 -0.054 0.000 0.977 258 T CB 0.659 69.513 68.868 -0.023 0.000 0.979 258 T HN 0.345 nan 8.240 nan 0.000 0.446 259 F N 1.999 121.995 119.950 0.077 0.000 2.422 259 F HA 0.489 5.016 4.527 -0.000 0.000 0.333 259 F C 1.504 177.338 175.800 0.056 0.000 1.095 259 F CA -0.716 57.341 58.000 0.095 0.000 1.038 259 F CB 1.376 40.506 39.000 0.217 0.000 1.156 259 F HN 0.681 nan 8.300 nan 0.000 0.483 260 S N 1.422 117.252 115.700 0.217 0.000 2.562 260 S HA 0.469 4.939 4.470 -0.000 0.000 0.256 260 S C 0.124 174.783 174.600 0.098 0.000 1.248 260 S CA -0.669 57.607 58.200 0.127 0.000 0.988 260 S CB 0.439 63.706 63.200 0.112 0.000 1.035 260 S HN 0.534 nan 8.310 nan 0.000 0.548 261 S N 0.000 115.735 115.700 0.058 0.000 2.498 261 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 261 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 261 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517