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 3okr_1_D DATA FIRST_RESID 7 DATA SEQUENCE EVVAIVPAAX XXXXXXXXXP KAFYQLDGQT LIERAVDGLL DSGVVDTVVV DATA SEQUENCE AVPADRTDEA RQILGHRAMI VAGGSNRTDT VNLALTVLSG TAEPEFVLVH DATA SEQUENCE DAARALTPPA LVARVVEALR DGYAAVVPVL PLSDTIKAVD ANGVVLGTPE DATA SEQUENCE RAGLRAVQTP QGFTTDLLLR SYQRXXXXXX XXXXTDDASL VEHIGGQVQV DATA SEQUENCE VDGDPLAFKI TTKLDLLLAQ AIVRG 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.651 176.600 0.084 0.000 1.382 7 E CA 0.000 56.423 56.400 0.039 0.000 0.976 7 E CB 0.000 29.714 29.700 0.023 0.000 0.812 8 V N 2.278 122.260 119.914 0.113 0.000 2.407 8 V HA 0.415 4.535 4.120 -0.000 0.000 0.278 8 V C -0.118 176.027 176.094 0.086 0.000 1.037 8 V CA -0.520 61.867 62.300 0.144 0.000 0.900 8 V CB 1.247 33.147 31.823 0.128 0.000 0.983 8 V HN 0.360 nan 8.190 nan 0.000 0.459 9 V N 3.576 123.543 119.914 0.088 0.000 2.680 9 V HA 0.880 5.000 4.120 -0.000 0.000 0.309 9 V C 0.197 176.329 176.094 0.064 0.000 1.052 9 V CA -0.584 61.751 62.300 0.059 0.000 0.908 9 V CB 1.989 33.837 31.823 0.042 0.000 1.001 9 V HN 0.992 nan 8.190 nan 0.000 0.431 10 A N 4.676 127.524 122.820 0.048 0.000 2.350 10 A HA 0.912 5.232 4.320 -0.000 0.000 0.324 10 A C -0.874 176.740 177.584 0.049 0.000 1.118 10 A CA -0.588 51.481 52.037 0.053 0.000 0.783 10 A CB 0.947 19.971 19.000 0.041 0.000 1.236 10 A HN 0.749 nan 8.150 nan 0.000 0.457 11 I N 2.200 122.805 120.570 0.058 0.000 2.362 11 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 11 I C -0.854 175.297 176.117 0.056 0.000 0.994 11 I CA -0.787 60.536 61.300 0.037 0.000 1.158 11 I CB 1.967 39.971 38.000 0.007 0.000 1.315 11 I HN 0.280 nan 8.210 nan 0.000 0.451 12 V N 8.236 128.172 119.914 0.037 0.000 2.294 12 V HA 0.289 4.409 4.120 -0.000 0.000 0.272 12 V C -2.250 173.846 176.094 0.004 0.000 1.027 12 V CA -1.827 60.486 62.300 0.021 0.000 0.823 12 V CB 0.880 32.702 31.823 -0.001 0.000 1.030 12 V HN 0.548 nan 8.190 nan 0.000 0.457 13 P HA 0.228 nan 4.420 nan 0.000 0.275 13 P C -0.120 177.187 177.300 0.013 0.000 1.227 13 P CA -0.219 62.891 63.100 0.016 0.000 0.781 13 P CB 0.883 32.596 31.700 0.023 0.000 0.906 14 A N 2.179 125.028 122.820 0.049 0.000 3.091 14 A HA 0.578 4.898 4.320 -0.000 0.000 0.264 14 A C 0.369 178.008 177.584 0.091 0.000 1.673 14 A CA 0.322 52.412 52.037 0.089 0.000 1.362 14 A CB -1.427 17.715 19.000 0.235 0.000 1.137 14 A HN 0.676 nan 8.150 nan 0.000 0.617 27 K N 0.331 120.808 120.400 0.129 0.000 2.155 27 K HA 0.446 4.766 4.320 -0.000 0.000 0.203 27 K C 2.126 178.799 176.600 0.121 0.000 1.052 27 K CA 2.278 58.630 56.287 0.109 0.000 0.948 27 K CB -1.394 31.124 32.500 0.030 0.000 0.728 27 K HN 0.565 nan 8.250 nan 0.000 0.448 28 A N -0.235 122.641 122.820 0.093 0.000 2.024 28 A HA 0.098 4.418 4.320 -0.000 0.000 0.220 28 A C 1.540 179.025 177.584 -0.165 0.000 1.164 28 A CA 1.224 53.234 52.037 -0.045 0.000 0.643 28 A CB -0.440 18.516 19.000 -0.072 0.000 0.806 28 A HN 0.519 nan 8.150 nan 0.000 0.451 29 F N -1.897 118.080 119.950 0.046 0.000 2.730 29 F HA 0.277 4.804 4.527 0.001 0.000 0.295 29 F C 0.242 176.080 175.800 0.064 0.000 1.143 29 F CA -0.707 57.315 58.000 0.036 0.000 1.367 29 F CB -0.249 38.764 39.000 0.021 0.000 0.970 29 F HN 0.289 nan 8.300 nan 0.000 0.514 30 Y N 1.687 122.035 120.300 0.081 0.000 2.304 30 Y HA 0.247 4.796 4.550 -0.001 0.000 0.328 30 Y C 0.502 176.412 175.900 0.018 0.000 1.123 30 Y CA -0.697 57.434 58.100 0.051 0.000 1.218 30 Y CB 0.580 39.058 38.460 0.029 0.000 1.207 30 Y HN 0.066 nan 8.280 nan 0.000 0.495 31 Q N 6.993 126.353 119.800 -0.732 0.000 2.423 31 Q HA 0.227 4.567 4.340 -0.000 0.000 0.235 31 Q C -1.451 174.209 176.000 -0.567 0.000 1.100 31 Q CA -0.843 54.661 55.803 -0.497 0.000 0.908 31 Q CB 0.315 28.848 28.738 -0.342 0.000 1.312 31 Q HN 0.716 nan 8.270 nan 0.000 0.497 32 L N 4.548 125.674 121.223 -0.160 0.000 2.385 32 L HA 0.205 4.545 4.340 -0.000 0.000 0.281 32 L C -0.188 176.675 176.870 -0.012 0.000 1.106 32 L CA 1.738 56.602 54.840 0.040 0.000 0.856 32 L CB -0.297 41.837 42.059 0.125 0.000 1.186 32 L HN 0.828 nan 8.230 nan 0.000 0.453 33 D N 3.179 123.576 120.400 -0.006 0.000 2.916 33 D HA 0.151 4.791 4.640 -0.000 0.000 0.211 33 D C 1.395 177.682 176.300 -0.022 0.000 1.260 33 D CA 1.354 55.351 54.000 -0.006 0.000 0.711 33 D CB -1.667 39.147 40.800 0.023 0.000 0.915 33 D HN 1.973 nan 8.370 nan 0.000 0.391 34 G N -0.368 108.405 108.800 -0.046 0.000 2.376 34 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.208 34 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.208 34 G C 0.327 175.199 174.900 -0.047 0.000 1.032 34 G CA 0.579 45.656 45.100 -0.038 0.000 0.641 34 G HN 1.544 nan 8.290 nan 0.000 0.503 35 Q N 0.803 120.570 119.800 -0.054 0.000 2.389 35 Q HA 0.581 4.921 4.340 -0.000 0.000 0.277 35 Q C 0.080 176.033 176.000 -0.078 0.000 1.082 35 Q CA -0.319 55.449 55.803 -0.058 0.000 0.810 35 Q CB 2.098 30.810 28.738 -0.043 0.000 1.374 35 Q HN 0.538 nan 8.270 nan 0.000 0.422 36 T N -1.491 113.010 114.554 -0.087 0.000 2.795 36 T HA 0.125 4.475 4.350 -0.000 0.000 0.314 36 T C 1.132 175.771 174.700 -0.102 0.000 1.069 36 T CA -0.236 61.803 62.100 -0.102 0.000 1.071 36 T CB 0.376 69.167 68.868 -0.128 0.000 0.988 36 T HN 0.597 nan 8.240 nan 0.000 0.543 37 L N 1.332 122.500 121.223 -0.091 0.000 2.046 37 L HA 0.043 4.383 4.340 -0.000 0.000 0.208 37 L C 2.721 179.495 176.870 -0.161 0.000 1.077 37 L CA 1.266 56.047 54.840 -0.097 0.000 0.747 37 L CB -0.580 41.439 42.059 -0.067 0.000 0.896 37 L HN 0.725 nan 8.230 nan 0.000 0.432 38 I N 0.309 120.727 120.570 -0.252 0.000 2.202 38 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 38 I C 2.882 178.889 176.117 -0.184 0.000 1.091 38 I CA 1.722 62.861 61.300 -0.267 0.000 1.368 38 I CB -0.209 37.526 38.000 -0.442 0.000 1.058 38 I HN 0.312 nan 8.210 nan 0.000 0.410 39 E N 1.184 121.278 120.200 -0.176 0.000 2.118 39 E HA -0.300 4.050 4.350 -0.000 0.000 0.195 39 E C 2.166 178.725 176.600 -0.069 0.000 0.992 39 E CA 1.759 58.098 56.400 -0.103 0.000 0.804 39 E CB -0.795 28.854 29.700 -0.084 0.000 0.741 39 E HN 0.609 nan 8.360 nan 0.000 0.458 40 R N -0.312 120.144 120.500 -0.074 0.000 2.075 40 R HA 0.090 4.430 4.340 -0.000 0.000 0.232 40 R C 2.872 179.151 176.300 -0.035 0.000 1.126 40 R CA 1.183 57.253 56.100 -0.049 0.000 0.963 40 R CB -0.370 29.899 30.300 -0.052 0.000 0.858 40 R HN 0.438 nan 8.270 nan 0.000 0.435 41 A N 0.898 123.683 122.820 -0.059 0.000 1.877 41 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 41 A C 2.389 180.006 177.584 0.055 0.000 1.186 41 A CA 1.460 53.486 52.037 -0.018 0.000 0.620 41 A CB -0.734 18.179 19.000 -0.144 0.000 0.822 41 A HN 0.113 nan 8.150 nan 0.000 0.443 42 V N 0.801 120.719 119.914 0.006 0.000 2.324 42 V HA -0.309 3.811 4.120 -0.000 0.000 0.250 42 V C 2.199 178.302 176.094 0.015 0.000 1.060 42 V CA 2.498 64.807 62.300 0.015 0.000 1.042 42 V CB -0.831 30.983 31.823 -0.014 0.000 0.650 42 V HN 0.523 nan 8.190 nan 0.000 0.450 43 D N 0.286 120.687 120.400 0.003 0.000 2.117 43 D HA -0.086 4.554 4.640 -0.000 0.000 0.198 43 D C 2.222 178.527 176.300 0.009 0.000 0.982 43 D CA 1.514 55.515 54.000 0.002 0.000 0.828 43 D CB -0.645 40.152 40.800 -0.005 0.000 0.967 43 D HN 0.471 nan 8.370 nan 0.000 0.464 44 G N 0.813 109.626 108.800 0.021 0.000 2.440 44 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 44 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 44 G C 1.787 176.688 174.900 0.001 0.000 1.154 44 G CA 0.503 45.616 45.100 0.022 0.000 0.767 44 G HN 0.252 nan 8.290 nan 0.000 0.552 45 L N -0.192 121.038 121.223 0.011 0.000 2.005 45 L HA 0.024 4.364 4.340 -0.000 0.000 0.207 45 L C 2.911 179.774 176.870 -0.012 0.000 1.072 45 L CA 0.657 55.487 54.840 -0.016 0.000 0.744 45 L CB -0.432 41.632 42.059 0.008 0.000 0.895 45 L HN 0.147 nan 8.230 nan 0.000 0.433 46 L N -0.463 120.760 121.223 -0.000 0.000 2.093 46 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 46 L C 1.912 178.780 176.870 -0.004 0.000 1.085 46 L CA 1.015 55.855 54.840 -0.001 0.000 0.755 46 L CB -0.602 41.458 42.059 0.002 0.000 0.904 46 L HN 0.284 nan 8.230 nan 0.000 0.435 47 D N -0.659 119.738 120.400 -0.005 0.000 2.348 47 D HA -0.116 4.524 4.640 -0.000 0.000 0.216 47 D C 2.297 178.591 176.300 -0.010 0.000 0.970 47 D CA 1.126 55.122 54.000 -0.006 0.000 0.889 47 D CB 0.052 40.850 40.800 -0.004 0.000 0.912 47 D HN 0.304 nan 8.370 nan 0.000 0.524 48 S N -0.619 115.070 115.700 -0.017 0.000 2.402 48 S HA -0.001 4.469 4.470 -0.000 0.000 0.229 48 S C 1.974 176.562 174.600 -0.019 0.000 1.021 48 S CA 1.231 59.416 58.200 -0.025 0.000 0.974 48 S CB -0.246 62.929 63.200 -0.041 0.000 0.800 48 S HN 0.311 nan 8.310 nan 0.000 0.484 49 G N -0.132 108.660 108.800 -0.013 0.000 2.176 49 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.253 49 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.253 49 G C 0.619 175.516 174.900 -0.006 0.000 0.979 49 G CA 0.563 45.658 45.100 -0.008 0.000 0.641 49 G HN 1.567 nan 8.290 nan 0.000 0.530 50 V N -2.900 117.007 119.914 -0.011 0.000 3.398 50 V HA 0.600 4.720 4.120 -0.000 0.000 0.298 50 V C 0.621 176.717 176.094 0.004 0.000 1.496 50 V CA 0.127 62.423 62.300 -0.006 0.000 1.044 50 V CB 0.955 32.765 31.823 -0.022 0.000 0.880 50 V HN 0.417 nan 8.190 nan 0.000 0.443 51 V N 2.385 122.300 119.914 0.001 0.000 2.304 51 V HA 0.376 4.496 4.120 -0.000 0.000 0.269 51 V C 0.806 176.910 176.094 0.016 0.000 1.036 51 V CA -0.132 62.174 62.300 0.010 0.000 0.840 51 V CB 0.898 32.719 31.823 -0.002 0.000 1.036 51 V HN 0.318 nan 8.190 nan 0.000 0.466 52 D N 2.673 123.089 120.400 0.027 0.000 2.144 52 D HA -0.026 4.614 4.640 -0.000 0.000 0.200 52 D C 0.699 177.010 176.300 0.019 0.000 0.978 52 D CA 1.343 55.357 54.000 0.023 0.000 0.833 52 D CB 0.411 41.228 40.800 0.029 0.000 0.961 52 D HN 0.560 nan 8.370 nan 0.000 0.470 53 T N -0.086 114.481 114.554 0.022 0.000 2.956 53 T HA 0.416 4.766 4.350 -0.000 0.000 0.312 53 T C -0.693 174.019 174.700 0.021 0.000 1.151 53 T CA -0.640 61.471 62.100 0.019 0.000 1.024 53 T CB 3.087 71.965 68.868 0.017 0.000 1.140 53 T HN -0.343 nan 8.240 nan 0.000 0.473 54 V N 2.946 122.870 119.914 0.017 0.000 2.409 54 V HA 0.482 4.602 4.120 -0.000 0.000 0.291 54 V C -0.109 175.994 176.094 0.016 0.000 1.020 54 V CA -0.742 61.569 62.300 0.020 0.000 0.848 54 V CB 1.717 33.551 31.823 0.019 0.000 0.990 54 V HN 0.737 nan 8.190 nan 0.000 0.430 55 V N 5.798 125.722 119.914 0.016 0.000 2.465 55 V HA 0.383 4.503 4.120 -0.000 0.000 0.279 55 V C 0.053 176.155 176.094 0.013 0.000 1.045 55 V CA -0.431 61.876 62.300 0.011 0.000 0.938 55 V CB 1.911 33.737 31.823 0.005 0.000 0.986 55 V HN 0.598 nan 8.190 nan 0.000 0.467 56 V N 4.642 124.565 119.914 0.013 0.000 2.370 56 V HA 0.714 4.834 4.120 -0.000 0.000 0.279 56 V C 0.371 176.480 176.094 0.024 0.000 1.029 56 V CA -0.340 61.969 62.300 0.016 0.000 0.870 56 V CB 1.549 33.382 31.823 0.017 0.000 0.984 56 V HN 0.987 nan 8.190 nan 0.000 0.451 57 A N 5.769 128.603 122.820 0.023 0.000 2.303 57 A HA 0.893 5.213 4.320 -0.000 0.000 0.320 57 A C -0.593 177.018 177.584 0.045 0.000 1.192 57 A CA -0.461 51.590 52.037 0.024 0.000 0.821 57 A CB 1.452 20.454 19.000 0.003 0.000 1.188 57 A HN 1.340 nan 8.150 nan 0.000 0.492 58 V N -0.011 119.934 119.914 0.052 0.000 3.114 58 V HA 0.834 4.954 4.120 -0.000 0.000 0.308 58 V C -2.997 173.122 176.094 0.041 0.000 1.168 58 V CA -2.427 59.916 62.300 0.071 0.000 1.015 58 V CB 1.955 33.846 31.823 0.113 0.000 1.050 58 V HN 0.681 nan 8.190 nan 0.000 0.433 59 P HA 0.237 nan 4.420 nan 0.000 0.272 59 P C 0.975 178.278 177.300 0.005 0.000 1.254 59 P CA 0.769 63.879 63.100 0.016 0.000 0.795 59 P CB 0.654 32.361 31.700 0.011 0.000 1.022 60 A N 1.494 124.313 122.820 -0.001 0.000 1.879 60 A HA -0.239 4.081 4.320 -0.000 0.000 0.222 60 A C 1.101 178.675 177.584 -0.016 0.000 1.368 60 A CA 2.402 54.435 52.037 -0.007 0.000 0.707 60 A CB -1.977 17.018 19.000 -0.009 0.000 0.846 60 A HN 0.766 nan 8.150 nan 0.000 0.468 61 D N -2.016 118.366 120.400 -0.029 0.000 2.274 61 D HA 0.316 4.956 4.640 -0.000 0.000 0.256 61 D C 1.104 177.360 176.300 -0.074 0.000 1.274 61 D CA 1.113 55.083 54.000 -0.050 0.000 0.998 61 D CB -0.196 40.567 40.800 -0.061 0.000 1.139 61 D HN 1.400 nan 8.370 nan 0.000 0.540 62 R N -2.490 117.933 120.500 -0.128 0.000 4.010 62 R HA -0.232 4.107 4.340 -0.000 0.000 0.409 62 R C 1.828 178.074 176.300 -0.089 0.000 1.120 62 R CA 3.417 59.388 56.100 -0.215 0.000 1.244 62 R CB -3.118 26.999 30.300 -0.305 0.000 1.799 62 R HN 1.059 nan 8.270 nan 0.000 0.559 63 T N -1.955 112.575 114.554 -0.039 0.000 2.708 63 T HA 0.129 4.479 4.350 -0.000 0.000 0.266 63 T C 2.252 176.956 174.700 0.006 0.000 1.037 63 T CA 3.203 65.303 62.100 0.001 0.000 1.146 63 T CB -0.759 68.109 68.868 -0.001 0.000 0.865 63 T HN 1.362 nan 8.240 nan 0.000 0.435 64 D N 0.848 121.240 120.400 -0.015 0.000 2.117 64 D HA 0.149 4.789 4.640 -0.000 0.000 0.198 64 D C 2.319 178.621 176.300 0.003 0.000 0.982 64 D CA 2.374 56.370 54.000 -0.007 0.000 0.828 64 D CB -1.145 39.644 40.800 -0.018 0.000 0.967 64 D HN 0.723 nan 8.370 nan 0.000 0.464 65 E N 0.129 120.311 120.200 -0.031 0.000 2.085 65 E HA 0.116 4.466 4.350 -0.000 0.000 0.194 65 E C 2.494 179.182 176.600 0.147 0.000 0.994 65 E CA 2.017 58.409 56.400 -0.013 0.000 0.801 65 E CB -0.957 28.606 29.700 -0.228 0.000 0.743 65 E HN 0.911 nan 8.360 nan 0.000 0.453 66 A N 0.498 123.423 122.820 0.176 0.000 1.897 66 A HA 0.171 4.491 4.320 -0.000 0.000 0.215 66 A C 2.720 180.379 177.584 0.125 0.000 1.181 66 A CA 2.858 55.047 52.037 0.254 0.000 0.620 66 A CB -0.731 18.415 19.000 0.242 0.000 0.821 66 A HN 0.692 nan 8.150 nan 0.000 0.443 67 R N -1.505 119.042 120.500 0.078 0.000 2.081 67 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 67 R C 2.473 178.798 176.300 0.042 0.000 1.131 67 R CA 2.482 58.611 56.100 0.048 0.000 0.960 67 R CB -1.891 28.427 30.300 0.031 0.000 0.856 67 R HN 0.849 nan 8.270 nan 0.000 0.436 68 Q N -0.345 119.481 119.800 0.044 0.000 2.297 68 Q HA 0.345 4.685 4.340 -0.000 0.000 0.204 68 Q C 2.526 178.551 176.000 0.040 0.000 0.962 68 Q CA 2.072 57.895 55.803 0.034 0.000 0.879 68 Q CB -0.928 27.827 28.738 0.028 0.000 0.947 68 Q HN 1.046 nan 8.270 nan 0.000 0.462 69 I N -0.948 119.661 120.570 0.064 0.000 2.429 69 I HA 0.629 4.799 4.170 -0.000 0.000 0.247 69 I C 1.850 177.983 176.117 0.027 0.000 1.099 69 I CA 1.314 62.647 61.300 0.054 0.000 1.422 69 I CB -0.800 37.257 38.000 0.095 0.000 1.112 69 I HN 0.838 nan 8.210 nan 0.000 0.430 70 L N 1.440 122.683 121.223 0.033 0.000 2.417 70 L HA 0.836 5.176 4.340 -0.000 0.000 0.258 70 L C 1.046 177.926 176.870 0.017 0.000 1.088 70 L CA -0.073 54.777 54.840 0.016 0.000 0.975 70 L CB -0.517 41.550 42.059 0.014 0.000 1.341 70 L HN 0.709 nan 8.230 nan 0.000 0.431 71 G N 0.608 109.416 108.800 0.013 0.000 3.180 71 G HA2 0.486 4.446 3.960 -0.000 0.000 0.252 71 G HA3 0.486 4.446 3.960 -0.000 0.000 0.252 71 G C 0.852 175.758 174.900 0.009 0.000 0.871 71 G CA 1.230 46.337 45.100 0.011 0.000 1.979 71 G HN 2.575 nan 8.290 nan 0.000 0.624 72 H N -2.446 116.630 119.070 0.011 0.000 2.791 72 H HA -0.176 4.380 4.556 -0.000 0.000 0.302 72 H C 1.744 177.076 175.328 0.007 0.000 1.198 72 H CA 2.014 58.067 56.048 0.009 0.000 1.145 72 H CB -2.271 27.496 29.762 0.008 0.000 1.385 72 H HN 1.245 nan 8.280 nan 0.000 0.409 73 R N -0.432 120.072 120.500 0.006 0.000 2.313 73 R HA 0.802 5.142 4.340 -0.000 0.000 0.199 73 R C 1.460 177.763 176.300 0.005 0.000 0.958 73 R CA 1.859 57.961 56.100 0.004 0.000 1.047 73 R CB -0.770 29.531 30.300 0.001 0.000 0.955 73 R HN 2.527 nan 8.270 nan 0.000 0.481 74 A N -0.455 122.370 122.820 0.007 0.000 2.599 74 A HA 0.665 4.985 4.320 -0.000 0.000 0.294 74 A C -0.543 177.047 177.584 0.011 0.000 1.055 74 A CA -0.809 51.233 52.037 0.009 0.000 0.683 74 A CB 0.716 19.720 19.000 0.007 0.000 1.278 74 A HN 0.271 nan 8.150 nan 0.000 0.412 75 M N 0.524 120.131 119.600 0.011 0.000 2.202 75 M HA 0.554 5.033 4.480 -0.000 0.000 0.316 75 M C -0.884 175.424 176.300 0.015 0.000 1.138 75 M CA 0.048 55.354 55.300 0.011 0.000 1.151 75 M CB 0.229 32.834 32.600 0.008 0.000 1.422 75 M HN 0.474 nan 8.290 nan 0.000 0.471 76 I N 1.096 121.675 120.570 0.016 0.000 2.512 76 I HA 0.398 4.568 4.170 -0.000 0.000 0.287 76 I C -0.959 175.168 176.117 0.017 0.000 1.069 76 I CA -0.529 60.785 61.300 0.023 0.000 1.056 76 I CB 2.047 40.065 38.000 0.031 0.000 1.229 76 I HN 0.472 nan 8.210 nan 0.000 0.429 77 V N 5.841 125.765 119.914 0.016 0.000 2.555 77 V HA 0.983 5.103 4.120 -0.000 0.000 0.302 77 V C -0.872 175.232 176.094 0.016 0.000 1.038 77 V CA -0.210 62.096 62.300 0.010 0.000 0.887 77 V CB 1.589 33.412 31.823 0.001 0.000 0.991 77 V HN 0.888 nan 8.190 nan 0.000 0.434 78 A N 4.451 127.279 122.820 0.013 0.000 2.359 78 A HA 1.035 5.355 4.320 -0.000 0.000 0.303 78 A C -0.012 177.577 177.584 0.009 0.000 1.066 78 A CA 0.082 52.128 52.037 0.015 0.000 0.730 78 A CB 1.354 20.363 19.000 0.014 0.000 1.211 78 A HN 2.320 nan 8.150 nan 0.000 0.439 79 G N 0.133 108.939 108.800 0.009 0.000 2.340 79 G HA2 0.720 4.680 3.960 -0.000 0.000 0.300 79 G HA3 0.720 4.680 3.960 -0.000 0.000 0.300 79 G C 0.069 174.974 174.900 0.009 0.000 1.488 79 G CA 0.604 45.708 45.100 0.007 0.000 0.878 79 G HN 2.749 nan 8.290 nan 0.000 0.618 80 G N -1.271 107.535 108.800 0.009 0.000 2.712 80 G HA2 0.433 4.393 3.960 -0.000 0.000 0.686 80 G HA3 0.433 4.393 3.960 -0.000 0.000 0.686 80 G C -0.001 174.907 174.900 0.013 0.000 1.321 80 G CA 0.576 45.683 45.100 0.012 0.000 0.813 80 G HN 2.242 nan 8.290 nan 0.000 0.599 81 S N 1.186 116.894 115.700 0.014 0.000 2.537 81 S HA 0.727 5.197 4.470 -0.000 0.000 0.301 81 S C 0.306 174.918 174.600 0.020 0.000 1.092 81 S CA 0.838 59.046 58.200 0.014 0.000 1.048 81 S CB 1.073 64.279 63.200 0.010 0.000 1.053 81 S HN 2.784 nan 8.310 nan 0.000 0.501 82 N N 2.639 121.352 118.700 0.022 0.000 4.189 82 N HA -0.197 4.543 4.740 -0.000 0.000 0.324 82 N C 0.414 175.946 175.510 0.037 0.000 2.163 82 N CA 0.676 53.742 53.050 0.027 0.000 2.977 82 N CB -0.453 38.047 38.487 0.022 0.000 0.306 82 N HN 0.951 nan 8.380 nan 0.000 0.759 83 R N 1.985 122.510 120.500 0.042 0.000 2.134 83 R HA -0.246 4.094 4.340 -0.000 0.000 0.248 83 R C 2.229 178.574 176.300 0.074 0.000 1.143 83 R CA 3.607 59.739 56.100 0.052 0.000 0.957 83 R CB -1.088 29.245 30.300 0.055 0.000 0.867 83 R HN 0.888 nan 8.270 nan 0.000 0.441 84 T N -0.607 114.002 114.554 0.093 0.000 2.684 84 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 84 T C 1.918 176.697 174.700 0.132 0.000 1.036 84 T CA 2.606 64.804 62.100 0.164 0.000 1.148 84 T CB -1.143 67.792 68.868 0.112 0.000 0.863 84 T HN 0.604 nan 8.240 nan 0.000 0.436 85 D N 1.114 121.558 120.400 0.074 0.000 2.149 85 D HA -0.087 4.553 4.640 -0.000 0.000 0.198 85 D C 2.478 178.797 176.300 0.031 0.000 0.990 85 D CA 2.738 56.768 54.000 0.051 0.000 0.839 85 D CB -1.426 39.394 40.800 0.033 0.000 0.948 85 D HN 0.683 nan 8.370 nan 0.000 0.460 86 T N -1.979 112.591 114.554 0.026 0.000 2.896 86 T HA -0.019 4.331 4.350 -0.000 0.000 0.263 86 T C 2.253 176.938 174.700 -0.025 0.000 1.050 86 T CA 1.238 63.342 62.100 0.007 0.000 1.140 86 T CB -0.259 68.620 68.868 0.017 0.000 0.877 86 T HN 0.296 nan 8.240 nan 0.000 0.457 87 V N 2.846 122.736 119.914 -0.041 0.000 2.255 87 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 87 V C 2.892 178.843 176.094 -0.239 0.000 1.051 87 V CA 1.965 64.171 62.300 -0.157 0.000 1.018 87 V CB -0.966 30.725 31.823 -0.219 0.000 0.641 87 V HN 0.478 nan 8.190 nan 0.000 0.445 88 N N -0.003 118.597 118.700 -0.167 0.000 2.036 88 N HA -0.215 4.524 4.740 -0.000 0.000 0.199 88 N C 1.653 177.118 175.510 -0.075 0.000 1.036 88 N CA 1.785 54.777 53.050 -0.097 0.000 0.870 88 N CB -0.520 37.986 38.487 0.032 0.000 1.055 88 N HN 0.266 nan 8.380 nan 0.000 0.436 89 L N 1.096 122.293 121.223 -0.044 0.000 2.012 89 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 89 L C 2.362 179.208 176.870 -0.041 0.000 1.073 89 L CA 1.732 56.554 54.840 -0.029 0.000 0.748 89 L CB -1.218 40.833 42.059 -0.015 0.000 0.891 89 L HN 0.163 nan 8.230 nan 0.000 0.431 90 A N -1.440 121.346 122.820 -0.056 0.000 1.933 90 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 90 A C 2.215 179.758 177.584 -0.069 0.000 1.175 90 A CA 1.406 53.410 52.037 -0.054 0.000 0.628 90 A CB -0.679 18.285 19.000 -0.060 0.000 0.814 90 A HN 0.314 nan 8.150 nan 0.000 0.444 91 L N 0.213 121.371 121.223 -0.108 0.000 2.046 91 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 91 L C 2.758 179.592 176.870 -0.061 0.000 1.077 91 L CA 2.661 57.433 54.840 -0.113 0.000 0.747 91 L CB -1.049 40.898 42.059 -0.187 0.000 0.896 91 L HN 0.562 nan 8.230 nan 0.000 0.432 92 T N -1.955 112.572 114.554 -0.045 0.000 2.809 92 T HA 0.126 4.476 4.350 -0.000 0.000 0.260 92 T C 1.188 175.876 174.700 -0.020 0.000 1.039 92 T CA 0.539 62.625 62.100 -0.024 0.000 1.141 92 T CB -1.189 67.670 68.868 -0.015 0.000 0.869 92 T HN 0.137 nan 8.240 nan 0.000 0.437 93 V N 3.662 123.563 119.914 -0.020 0.000 2.814 93 V HA 0.514 4.634 4.120 -0.000 0.000 0.307 93 V C 1.386 177.470 176.094 -0.018 0.000 1.089 93 V CA 0.907 63.197 62.300 -0.016 0.000 1.212 93 V CB -0.608 31.207 31.823 -0.014 0.000 0.912 93 V HN 0.845 nan 8.190 nan 0.000 0.497 94 L N 2.170 123.385 121.223 -0.013 0.000 2.962 94 L HA -0.165 4.175 4.340 -0.000 0.000 0.424 94 L C 1.038 177.899 176.870 -0.015 0.000 0.702 94 L CA 1.483 56.315 54.840 -0.013 0.000 3.054 94 L CB -1.430 40.620 42.059 -0.014 0.000 0.739 94 L HN 1.937 nan 8.230 nan 0.000 0.730 95 S N 0.894 116.583 115.700 -0.018 0.000 2.576 95 S HA 0.519 4.989 4.470 -0.000 0.000 0.272 95 S C 0.915 175.506 174.600 -0.014 0.000 1.352 95 S CA 1.221 59.411 58.200 -0.017 0.000 1.021 95 S CB 1.135 64.325 63.200 -0.016 0.000 0.887 95 S HN 2.243 nan 8.310 nan 0.000 0.542 96 G N 1.222 110.014 108.800 -0.014 0.000 2.513 96 G HA2 0.064 4.024 3.960 -0.000 0.000 0.227 96 G HA3 0.064 4.024 3.960 -0.000 0.000 0.227 96 G C 0.965 175.857 174.900 -0.014 0.000 1.176 96 G CA 0.682 45.774 45.100 -0.013 0.000 0.967 96 G HN 1.796 nan 8.290 nan 0.000 0.587 97 T N -0.571 113.976 114.554 -0.011 0.000 2.714 97 T HA 0.271 4.621 4.350 -0.000 0.000 0.268 97 T C 2.053 176.746 174.700 -0.012 0.000 1.036 97 T CA 3.963 66.056 62.100 -0.011 0.000 1.148 97 T CB -0.316 68.547 68.868 -0.008 0.000 0.856 97 T HN 2.367 nan 8.240 nan 0.000 0.462 98 A N 0.594 123.407 122.820 -0.012 0.000 2.812 98 A HA 0.522 4.842 4.320 -0.000 0.000 0.294 98 A C 0.028 177.603 177.584 -0.015 0.000 1.014 98 A CA -0.247 51.783 52.037 -0.012 0.000 1.024 98 A CB 0.013 19.009 19.000 -0.008 0.000 1.162 98 A HN 0.560 nan 8.150 nan 0.000 0.511 99 E N 1.889 122.076 120.200 -0.021 0.000 2.351 99 E HA 0.282 4.632 4.350 -0.000 0.000 0.266 99 E C -2.119 174.458 176.600 -0.038 0.000 1.031 99 E CA -1.495 54.889 56.400 -0.027 0.000 0.911 99 E CB 0.712 30.393 29.700 -0.032 0.000 0.986 99 E HN 0.306 nan 8.360 nan 0.000 0.446 100 P HA -0.030 nan 4.420 nan 0.000 0.272 100 P C 0.062 177.298 177.300 -0.108 0.000 1.254 100 P CA -0.063 63.014 63.100 -0.037 0.000 0.795 100 P CB 0.583 32.287 31.700 0.006 0.000 1.022 101 E N -0.703 119.382 120.200 -0.190 0.000 2.190 101 E HA 0.021 4.370 4.350 -0.000 0.000 0.191 101 E C -0.447 175.722 176.600 -0.718 0.000 0.978 101 E CA 0.602 56.698 56.400 -0.507 0.000 0.839 101 E CB 0.134 29.442 29.700 -0.654 0.000 0.787 101 E HN 0.315 nan 8.360 nan 0.000 0.473 102 F N -0.169 119.804 119.950 0.039 0.000 2.569 102 F HA 0.405 4.933 4.527 0.001 0.000 0.312 102 F C -0.602 175.235 175.800 0.062 0.000 1.109 102 F CA -0.982 57.051 58.000 0.056 0.000 0.919 102 F CB 1.968 40.992 39.000 0.039 0.000 1.211 102 F HN -0.368 nan 8.300 nan 0.000 0.446 103 V N 4.434 124.524 119.914 0.293 0.000 2.448 103 V HA 0.492 4.612 4.120 -0.000 0.000 0.295 103 V C -0.340 175.903 176.094 0.249 0.000 1.025 103 V CA -0.738 61.688 62.300 0.209 0.000 0.859 103 V CB 1.879 33.794 31.823 0.152 0.000 0.988 103 V HN 0.542 nan 8.190 nan 0.000 0.431 104 L N 5.121 126.443 121.223 0.165 0.000 2.322 104 L HA 0.708 5.048 4.340 -0.000 0.000 0.279 104 L C -0.719 176.248 176.870 0.161 0.000 1.036 104 L CA -0.898 54.030 54.840 0.146 0.000 0.807 104 L CB 1.946 44.031 42.059 0.042 0.000 1.226 104 L HN 0.329 nan 8.230 nan 0.000 0.433 105 V N 1.168 121.211 119.914 0.215 0.000 2.409 105 V HA 0.395 4.514 4.120 -0.000 0.000 0.291 105 V C -0.530 175.695 176.094 0.219 0.000 1.020 105 V CA -0.575 61.838 62.300 0.189 0.000 0.848 105 V CB 1.465 33.404 31.823 0.194 0.000 0.990 105 V HN 0.704 nan 8.190 nan 0.000 0.430 106 H N 2.465 121.564 119.070 0.049 0.000 2.572 106 H HA 0.430 4.986 4.556 -0.000 0.000 0.359 106 H C -1.332 174.002 175.328 0.010 0.000 1.134 106 H CA -0.755 55.307 56.048 0.024 0.000 1.187 106 H CB 2.247 32.012 29.762 0.004 0.000 1.597 106 H HN 0.746 nan 8.280 nan 0.000 0.524 107 D N 2.627 122.923 120.400 -0.174 0.000 2.225 107 D HA 0.182 4.822 4.640 -0.000 0.000 0.248 107 D C 0.795 176.868 176.300 -0.379 0.000 1.096 107 D CA 0.107 53.986 54.000 -0.202 0.000 0.863 107 D CB 1.628 42.367 40.800 -0.102 0.000 1.156 107 D HN 0.666 nan 8.370 nan 0.000 0.450 108 A N 3.800 126.478 122.820 -0.236 0.000 1.933 108 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 108 A C 1.993 179.438 177.584 -0.231 0.000 1.175 108 A CA 1.813 53.709 52.037 -0.235 0.000 0.628 108 A CB -0.724 18.172 19.000 -0.173 0.000 0.814 108 A HN 0.659 nan 8.150 nan 0.000 0.444 109 A N -0.461 122.245 122.820 -0.189 0.000 2.168 109 A HA -0.009 4.311 4.320 -0.000 0.000 0.215 109 A C 1.582 179.016 177.584 -0.250 0.000 1.152 109 A CA 0.363 52.295 52.037 -0.175 0.000 0.716 109 A CB -0.311 18.619 19.000 -0.115 0.000 0.794 109 A HN 0.495 nan 8.150 nan 0.000 0.465 110 R N 0.174 120.497 120.500 -0.294 0.000 4.609 110 R HA 0.308 4.648 4.340 -0.000 0.000 0.235 110 R C 1.365 177.508 176.300 -0.261 0.000 1.836 110 R CA 0.280 56.202 56.100 -0.297 0.000 1.564 110 R CB -0.205 29.974 30.300 -0.201 0.000 1.382 110 R HN 0.422 nan 8.270 nan 0.000 0.776 111 A N 0.749 123.415 122.820 -0.257 0.000 1.978 111 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 111 A C 1.450 178.968 177.584 -0.109 0.000 1.170 111 A CA 1.081 53.020 52.037 -0.164 0.000 0.636 111 A CB 0.049 18.966 19.000 -0.138 0.000 0.810 111 A HN 0.274 nan 8.150 nan 0.000 0.448 112 L N 0.785 121.912 121.223 -0.160 0.000 2.653 112 L HA 0.143 4.483 4.340 -0.000 0.000 0.232 112 L C 0.527 177.390 176.870 -0.012 0.000 1.169 112 L CA 0.400 55.200 54.840 -0.067 0.000 0.951 112 L CB -1.314 40.722 42.059 -0.037 0.000 1.181 112 L HN 0.086 nan 8.230 nan 0.000 0.460 113 T N 2.398 116.956 114.554 0.007 0.000 2.908 113 T HA 0.097 4.447 4.350 -0.000 0.000 0.301 113 T C -2.162 172.560 174.700 0.036 0.000 1.019 113 T CA -0.555 61.579 62.100 0.056 0.000 1.152 113 T CB 0.362 69.326 68.868 0.161 0.000 0.966 113 T HN 0.024 nan 8.240 nan 0.000 0.540 114 P HA 0.160 nan 4.420 nan 0.000 0.267 114 P C -1.918 175.375 177.300 -0.013 0.000 1.205 114 P CA -1.396 61.710 63.100 0.009 0.000 0.765 114 P CB 0.308 32.014 31.700 0.010 0.000 0.828 115 P HA -0.239 nan 4.420 nan 0.000 0.216 115 P C 1.319 178.597 177.300 -0.036 0.000 1.150 115 P CA 1.816 64.898 63.100 -0.029 0.000 0.837 115 P CB -0.257 31.432 31.700 -0.018 0.000 0.786 116 A N -0.246 122.558 122.820 -0.025 0.000 1.917 116 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 116 A C 2.227 179.787 177.584 -0.040 0.000 1.182 116 A CA 1.868 53.888 52.037 -0.028 0.000 0.633 116 A CB -1.778 17.211 19.000 -0.019 0.000 0.819 116 A HN 0.246 nan 8.150 nan 0.000 0.448 117 L N -0.224 120.974 121.223 -0.041 0.000 2.046 117 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 117 L C 2.305 179.126 176.870 -0.083 0.000 1.077 117 L CA 1.743 56.552 54.840 -0.053 0.000 0.747 117 L CB -0.254 41.782 42.059 -0.039 0.000 0.896 117 L HN 0.202 nan 8.230 nan 0.000 0.432 118 V N 0.501 120.356 119.914 -0.099 0.000 2.332 118 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 118 V C 2.885 178.919 176.094 -0.101 0.000 1.055 118 V CA 1.752 63.976 62.300 -0.126 0.000 1.038 118 V CB -1.220 30.522 31.823 -0.135 0.000 0.651 118 V HN 0.638 nan 8.190 nan 0.000 0.450 119 A N -0.393 122.382 122.820 -0.076 0.000 1.902 119 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 119 A C 2.405 179.944 177.584 -0.076 0.000 1.181 119 A CA 1.872 53.869 52.037 -0.067 0.000 0.623 119 A CB -0.559 18.412 19.000 -0.047 0.000 0.818 119 A HN 0.453 nan 8.150 nan 0.000 0.443 120 R N -0.746 119.710 120.500 -0.073 0.000 2.091 120 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 120 R C 2.018 178.256 176.300 -0.103 0.000 1.136 120 R CA 1.599 57.653 56.100 -0.076 0.000 0.959 120 R CB -0.439 29.820 30.300 -0.068 0.000 0.856 120 R HN 0.384 nan 8.270 nan 0.000 0.437 121 V N -0.026 119.816 119.914 -0.120 0.000 2.427 121 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 121 V C 2.168 178.154 176.094 -0.180 0.000 1.051 121 V CA 1.449 63.657 62.300 -0.153 0.000 1.048 121 V CB -0.009 31.720 31.823 -0.158 0.000 0.666 121 V HN 0.160 nan 8.190 nan 0.000 0.456 122 V N -0.336 119.479 119.914 -0.165 0.000 2.379 122 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 122 V C 2.322 178.286 176.094 -0.216 0.000 1.044 122 V CA 1.755 63.927 62.300 -0.212 0.000 1.036 122 V CB -0.604 31.132 31.823 -0.145 0.000 0.664 122 V HN 0.603 nan 8.190 nan 0.000 0.453 123 E N 0.838 120.959 120.200 -0.131 0.000 2.049 123 E HA -0.276 4.074 4.350 -0.000 0.000 0.198 123 E C 2.334 178.889 176.600 -0.075 0.000 1.007 123 E CA 1.571 57.918 56.400 -0.089 0.000 0.809 123 E CB -0.436 29.232 29.700 -0.054 0.000 0.749 123 E HN 0.585 nan 8.360 nan 0.000 0.450 124 A N 1.056 123.837 122.820 -0.064 0.000 1.940 124 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 124 A C 2.206 179.831 177.584 0.068 0.000 1.176 124 A CA 1.253 53.318 52.037 0.046 0.000 0.631 124 A CB -0.656 18.296 19.000 -0.080 0.000 0.814 124 A HN 0.144 nan 8.150 nan 0.000 0.446 125 L N -1.049 120.061 121.223 -0.189 0.000 2.056 125 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 125 L C 2.780 179.426 176.870 -0.374 0.000 1.078 125 L CA 1.323 55.916 54.840 -0.411 0.000 0.749 125 L CB -0.431 41.036 42.059 -0.987 0.000 0.901 125 L HN 0.343 nan 8.230 nan 0.000 0.433 126 R N -0.137 120.175 120.500 -0.314 0.000 2.189 126 R HA -0.130 4.210 4.340 -0.000 0.000 0.223 126 R C 1.236 177.524 176.300 -0.021 0.000 1.092 126 R CA 1.039 57.087 56.100 -0.087 0.000 0.989 126 R CB -0.432 29.839 30.300 -0.048 0.000 0.876 126 R HN 0.354 nan 8.270 nan 0.000 0.457 127 D N -0.496 119.882 120.400 -0.037 0.000 2.371 127 D HA 0.015 4.655 4.640 -0.000 0.000 0.221 127 D C 1.149 177.334 176.300 -0.192 0.000 0.986 127 D CA 1.069 55.029 54.000 -0.067 0.000 0.899 127 D CB 0.254 41.062 40.800 0.013 0.000 0.902 127 D HN 0.466 nan 8.370 nan 0.000 0.530 128 G N -0.443 108.287 108.800 -0.116 0.000 2.144 128 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.218 128 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.218 128 G C -0.290 174.511 174.900 -0.165 0.000 0.988 128 G CA -0.560 44.469 45.100 -0.119 0.000 0.659 128 G HN 0.255 nan 8.290 nan 0.000 0.522 129 Y N 0.658 120.958 120.300 -0.000 0.000 2.436 129 Y HA 0.509 5.059 4.550 -0.001 0.000 0.343 129 Y C 1.706 177.618 175.900 0.019 0.000 1.008 129 Y CA 0.196 58.292 58.100 -0.007 0.000 1.241 129 Y CB 1.233 39.662 38.460 -0.052 0.000 1.153 129 Y HN 0.223 nan 8.280 nan 0.000 0.521 130 A N 3.375 126.314 122.820 0.198 0.000 2.019 130 A HA 0.277 4.597 4.320 -0.000 0.000 0.219 130 A C 1.018 178.712 177.584 0.183 0.000 1.164 130 A CA 1.370 53.523 52.037 0.193 0.000 0.644 130 A CB -0.249 18.851 19.000 0.168 0.000 0.805 130 A HN 0.738 nan 8.150 nan 0.000 0.449 131 A N -1.434 121.444 122.820 0.098 0.000 2.513 131 A HA 0.585 4.905 4.320 -0.000 0.000 0.296 131 A C -1.170 176.298 177.584 -0.194 0.000 1.052 131 A CA -0.331 51.655 52.037 -0.084 0.000 0.714 131 A CB 1.251 20.319 19.000 0.113 0.000 1.279 131 A HN 0.563 nan 8.150 nan 0.000 0.397 132 V N 1.935 121.608 119.914 -0.402 0.000 2.760 132 V HA 0.751 4.871 4.120 -0.000 0.000 0.309 132 V C -0.371 175.533 176.094 -0.316 0.000 1.077 132 V CA -0.559 61.556 62.300 -0.308 0.000 0.910 132 V CB 1.807 33.471 31.823 -0.265 0.000 1.008 132 V HN 1.507 nan 8.190 nan 0.000 0.424 133 V N 2.202 121.994 119.914 -0.203 0.000 2.789 133 V HA 0.822 4.942 4.120 -0.000 0.000 0.311 133 V C -2.815 173.217 176.094 -0.104 0.000 1.073 133 V CA -2.439 59.780 62.300 -0.134 0.000 0.921 133 V CB 2.335 34.118 31.823 -0.067 0.000 1.009 133 V HN 0.706 nan 8.190 nan 0.000 0.426 134 P HA 0.549 nan 4.420 nan 0.000 0.284 134 P C -0.992 176.290 177.300 -0.030 0.000 1.253 134 P CA -0.378 62.687 63.100 -0.058 0.000 0.800 134 P CB 2.170 33.842 31.700 -0.047 0.000 0.961 135 V N 3.911 123.807 119.914 -0.029 0.000 2.971 135 V HA 0.441 4.561 4.120 -0.000 0.000 0.309 135 V C -0.181 175.907 176.094 -0.009 0.000 1.130 135 V CA -0.771 61.519 62.300 -0.017 0.000 0.964 135 V CB 2.405 34.210 31.823 -0.031 0.000 1.029 135 V HN 0.412 nan 8.190 nan 0.000 0.427 136 L N 5.385 126.609 121.223 0.001 0.000 2.354 136 L HA 0.647 4.987 4.340 -0.000 0.000 0.264 136 L C -2.392 174.478 176.870 0.000 0.000 1.008 136 L CA -1.896 52.945 54.840 0.003 0.000 0.819 136 L CB 2.970 45.038 42.059 0.014 0.000 1.339 136 L HN 0.436 nan 8.230 nan 0.000 0.420 137 P HA 0.151 nan 4.420 nan 0.000 0.272 137 P C -1.021 176.279 177.300 0.000 0.000 1.240 137 P CA -0.325 62.774 63.100 -0.002 0.000 0.791 137 P CB 0.752 32.449 31.700 -0.004 0.000 0.978 138 L N 1.228 122.451 121.223 -0.000 0.000 2.290 138 L HA 0.103 4.443 4.340 -0.000 0.000 0.284 138 L C 1.900 178.769 176.870 -0.002 0.000 1.078 138 L CA -0.100 54.740 54.840 0.000 0.000 0.815 138 L CB 0.749 42.808 42.059 0.001 0.000 1.162 138 L HN 0.442 nan 8.230 nan 0.000 0.435 139 S N 0.676 116.373 115.700 -0.004 0.000 2.362 139 S HA 0.006 4.476 4.470 -0.000 0.000 0.221 139 S C 0.556 175.152 174.600 -0.007 0.000 1.032 139 S CA 0.051 58.246 58.200 -0.007 0.000 0.973 139 S CB -0.025 63.168 63.200 -0.012 0.000 0.849 139 S HN 0.577 nan 8.310 nan 0.000 0.465 140 D N 2.121 122.518 120.400 -0.005 0.000 2.344 140 D HA 0.303 4.943 4.640 -0.000 0.000 0.244 140 D C -0.263 176.035 176.300 -0.003 0.000 1.134 140 D CA 0.314 54.311 54.000 -0.005 0.000 0.930 140 D CB 0.849 41.646 40.800 -0.004 0.000 1.175 140 D HN 0.116 nan 8.370 nan 0.000 0.437 141 T N 1.672 116.225 114.554 -0.003 0.000 2.901 141 T HA 0.173 4.523 4.350 -0.000 0.000 0.301 141 T C 0.448 175.148 174.700 -0.000 0.000 1.012 141 T CA -0.336 61.763 62.100 -0.002 0.000 1.135 141 T CB 0.319 69.186 68.868 -0.002 0.000 0.936 141 T HN 0.097 nan 8.240 nan 0.000 0.539 142 I N 3.905 124.476 120.570 0.001 0.000 2.385 142 I HA 0.441 4.611 4.170 -0.000 0.000 0.294 142 I C 0.422 176.540 176.117 0.002 0.000 0.988 142 I CA -0.491 60.810 61.300 0.002 0.000 1.265 142 I CB 1.284 39.286 38.000 0.003 0.000 1.388 142 I HN 0.545 nan 8.210 nan 0.000 0.480 143 K N 3.570 123.971 120.400 0.002 0.000 2.435 143 K HA 0.765 5.085 4.320 -0.000 0.000 0.251 143 K C -0.804 175.797 176.600 0.003 0.000 0.954 143 K CA -0.779 55.509 56.287 0.002 0.000 0.820 143 K CB 2.671 35.172 32.500 0.001 0.000 1.292 143 K HN 0.682 nan 8.250 nan 0.000 0.436 144 A N 1.906 124.727 122.820 0.003 0.000 2.289 144 A HA 0.524 4.844 4.320 -0.000 0.000 0.298 144 A C -0.533 177.052 177.584 0.003 0.000 1.208 144 A CA -0.468 51.571 52.037 0.003 0.000 0.845 144 A CB 0.314 19.317 19.000 0.004 0.000 1.125 144 A HN 0.365 nan 8.150 nan 0.000 0.517 145 V N 3.359 123.275 119.914 0.003 0.000 2.680 145 V HA 0.390 4.510 4.120 -0.000 0.000 0.309 145 V C -0.255 175.840 176.094 0.002 0.000 1.052 145 V CA -0.756 61.546 62.300 0.002 0.000 0.908 145 V CB 1.929 33.754 31.823 0.002 0.000 1.001 145 V HN 1.076 nan 8.190 nan 0.000 0.431 146 D N 3.363 123.764 120.400 0.002 0.000 2.451 146 D HA 0.453 5.093 4.640 -0.000 0.000 0.259 146 D C 1.069 177.369 176.300 0.002 0.000 1.201 146 D CA -0.000 54.001 54.000 0.002 0.000 1.028 146 D CB 1.527 42.328 40.800 0.002 0.000 1.095 146 D HN 0.532 nan 8.370 nan 0.000 0.539 147 A N 0.091 122.912 122.820 0.001 0.000 2.121 147 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 147 A C 1.175 178.760 177.584 0.001 0.000 1.154 147 A CA 0.952 52.989 52.037 0.001 0.000 0.679 147 A CB -0.961 18.039 19.000 0.001 0.000 0.795 147 A HN 0.667 nan 8.150 nan 0.000 0.458 148 N N -0.628 118.073 118.700 0.001 0.000 2.295 148 N HA 0.369 5.109 4.740 -0.000 0.000 0.221 148 N C 0.803 176.313 175.510 0.001 0.000 1.129 148 N CA 0.519 53.569 53.050 0.001 0.000 0.836 148 N CB 0.475 38.962 38.487 0.001 0.000 1.040 148 N HN 0.452 nan 8.380 nan 0.000 0.494 149 G N 0.077 108.877 108.800 0.001 0.000 2.203 149 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.263 149 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.263 149 G C -0.111 174.790 174.900 0.001 0.000 1.012 149 G CA 0.132 45.233 45.100 0.001 0.000 0.749 149 G HN 0.223 nan 8.290 nan 0.000 0.512 150 V N 0.784 120.699 119.914 0.001 0.000 2.407 150 V HA 0.424 4.544 4.120 -0.000 0.000 0.278 150 V C 1.122 177.216 176.094 0.001 0.000 1.037 150 V CA -0.839 61.462 62.300 0.001 0.000 0.900 150 V CB 1.794 33.618 31.823 0.001 0.000 0.983 150 V HN 0.223 nan 8.190 nan 0.000 0.459 151 V N 6.957 126.871 119.914 0.001 0.000 2.493 151 V HA 0.011 4.131 4.120 -0.000 0.000 0.292 151 V C 1.260 177.355 176.094 0.001 0.000 1.016 151 V CA 0.401 62.702 62.300 0.001 0.000 1.097 151 V CB 0.621 32.444 31.823 0.001 0.000 0.947 151 V HN 0.751 nan 8.190 nan 0.000 0.479 152 L N 4.388 125.612 121.223 0.002 0.000 2.270 152 L HA 0.386 4.726 4.340 -0.000 0.000 0.210 152 L C 1.100 177.971 176.870 0.002 0.000 1.104 152 L CA 1.089 55.931 54.840 0.002 0.000 0.804 152 L CB -0.226 41.834 42.059 0.003 0.000 0.937 152 L HN 0.901 nan 8.230 nan 0.000 0.450 153 G N -1.435 107.366 108.800 0.002 0.000 2.350 153 G HA2 0.129 4.089 3.960 -0.000 0.000 0.304 153 G HA3 0.129 4.089 3.960 -0.000 0.000 0.304 153 G C -1.148 173.753 174.900 0.002 0.000 1.421 153 G CA -0.828 44.273 45.100 0.002 0.000 0.934 153 G HN -0.288 nan 8.290 nan 0.000 0.632 154 T N 3.050 117.605 114.554 0.002 0.000 2.842 154 T HA 0.611 4.961 4.350 -0.000 0.000 0.308 154 T C -2.105 172.596 174.700 0.002 0.000 1.041 154 T CA -0.580 61.521 62.100 0.001 0.000 0.964 154 T CB 1.286 70.154 68.868 0.001 0.000 0.972 154 T HN 0.518 nan 8.240 nan 0.000 0.460 155 P HA 0.222 nan 4.420 nan 0.000 0.269 155 P C -0.049 177.252 177.300 0.002 0.000 1.209 155 P CA -0.547 62.555 63.100 0.003 0.000 0.776 155 P CB 0.515 32.217 31.700 0.004 0.000 0.876 156 E N 1.268 121.469 120.200 0.002 0.000 2.493 156 E HA 0.095 4.445 4.350 -0.000 0.000 0.255 156 E C 1.576 178.176 176.600 0.001 0.000 0.999 156 E CA 0.328 56.729 56.400 0.001 0.000 0.934 156 E CB 0.430 30.131 29.700 0.001 0.000 0.940 156 E HN 0.381 nan 8.360 nan 0.000 0.473 157 R N 4.167 124.667 120.500 -0.000 0.000 2.081 157 R HA 0.083 4.422 4.340 -0.000 0.000 0.235 157 R C 1.314 177.613 176.300 -0.001 0.000 1.131 157 R CA 1.397 57.497 56.100 -0.000 0.000 0.960 157 R CB -1.317 28.983 30.300 -0.001 0.000 0.856 157 R HN 0.745 nan 8.270 nan 0.000 0.436 158 A N -0.827 121.992 122.820 -0.002 0.000 2.498 158 A HA 0.475 4.795 4.320 -0.000 0.000 0.239 158 A C 1.912 179.495 177.584 -0.002 0.000 1.068 158 A CA 0.659 52.694 52.037 -0.002 0.000 0.766 158 A CB -0.217 18.782 19.000 -0.003 0.000 1.003 158 A HN 1.908 nan 8.150 nan 0.000 0.497 159 G N 0.323 109.121 108.800 -0.003 0.000 2.284 159 G HA2 -0.148 3.811 3.960 -0.000 0.000 0.230 159 G HA3 -0.148 3.811 3.960 -0.000 0.000 0.230 159 G C -0.081 174.818 174.900 -0.001 0.000 1.021 159 G CA 0.310 45.409 45.100 -0.002 0.000 0.619 159 G HN 0.856 nan 8.290 nan 0.000 0.510 160 L N 1.265 122.488 121.223 -0.000 0.000 2.322 160 L HA 0.885 5.224 4.340 -0.000 0.000 0.279 160 L C 0.336 177.206 176.870 0.000 0.000 1.036 160 L CA -0.856 53.985 54.840 0.002 0.000 0.807 160 L CB 1.572 43.633 42.059 0.003 0.000 1.226 160 L HN 0.194 nan 8.230 nan 0.000 0.433 161 R N 1.586 122.087 120.500 0.002 0.000 2.725 161 R HA 0.755 5.095 4.340 -0.000 0.000 0.277 161 R C -1.027 175.277 176.300 0.007 0.000 0.987 161 R CA -0.965 55.136 56.100 0.001 0.000 0.901 161 R CB 1.886 32.183 30.300 -0.005 0.000 1.207 161 R HN 0.662 nan 8.270 nan 0.000 0.463 162 A N 1.658 124.484 122.820 0.009 0.000 2.331 162 A HA 0.500 4.820 4.320 -0.000 0.000 0.283 162 A C -0.272 177.322 177.584 0.017 0.000 1.142 162 A CA -0.490 51.557 52.037 0.017 0.000 0.812 162 A CB 0.939 19.952 19.000 0.021 0.000 1.074 162 A HN 0.411 nan 8.150 nan 0.000 0.497 163 V N 2.799 122.727 119.914 0.024 0.000 2.667 163 V HA 0.579 4.699 4.120 -0.000 0.000 0.308 163 V C -0.266 175.850 176.094 0.036 0.000 1.048 163 V CA -0.353 61.961 62.300 0.024 0.000 0.928 163 V CB 1.605 33.444 31.823 0.026 0.000 1.004 163 V HN 1.101 nan 8.190 nan 0.000 0.444 164 Q N 2.594 122.415 119.800 0.035 0.000 3.105 164 Q HA 0.692 5.032 4.340 -0.000 0.000 0.280 164 Q C -0.738 175.302 176.000 0.067 0.000 1.042 164 Q CA -0.670 55.164 55.803 0.052 0.000 0.857 164 Q CB 2.060 30.830 28.738 0.053 0.000 1.468 164 Q HN 0.894 nan 8.270 nan 0.000 0.494 165 T N -2.221 112.399 114.554 0.109 0.000 2.888 165 T HA 0.602 4.952 4.350 -0.000 0.000 0.288 165 T C -2.735 172.042 174.700 0.129 0.000 1.063 165 T CA -2.205 59.990 62.100 0.159 0.000 1.010 165 T CB 1.557 70.588 68.868 0.272 0.000 1.214 165 T HN 0.285 nan 8.240 nan 0.000 0.533 166 P HA 0.220 nan 4.420 nan 0.000 0.275 166 P C -0.941 176.346 177.300 -0.021 0.000 1.227 166 P CA -0.310 62.766 63.100 -0.039 0.000 0.781 166 P CB 0.577 32.105 31.700 -0.287 0.000 0.906 167 Q N 0.668 120.504 119.800 0.060 0.000 2.230 167 Q HA 0.607 4.947 4.340 -0.000 0.000 0.253 167 Q C 0.336 176.251 176.000 -0.142 0.000 0.919 167 Q CA -0.655 55.126 55.803 -0.037 0.000 0.908 167 Q CB 1.785 30.623 28.738 0.167 0.000 1.245 167 Q HN 0.546 nan 8.270 nan 0.000 0.437 168 G N 1.829 110.301 108.800 -0.547 0.000 2.513 168 G HA2 0.705 4.665 3.960 -0.000 0.000 0.317 168 G HA3 0.705 4.665 3.960 -0.000 0.000 0.317 168 G C -1.274 173.167 174.900 -0.766 0.000 1.277 168 G CA -0.313 44.535 45.100 -0.420 0.000 0.955 168 G HN 0.435 nan 8.290 nan 0.000 0.484 169 F N -0.051 119.972 119.950 0.121 0.000 2.599 169 F HA 0.451 4.979 4.527 0.001 0.000 0.311 169 F C 0.759 176.727 175.800 0.279 0.000 1.076 169 F CA -1.097 57.002 58.000 0.165 0.000 0.937 169 F CB 2.182 41.263 39.000 0.134 0.000 1.282 169 F HN 0.523 nan 8.300 nan 0.000 0.460 170 T N -2.481 112.351 114.554 0.463 0.000 2.829 170 T HA 0.052 4.402 4.350 -0.000 0.000 0.293 170 T C 1.286 176.118 174.700 0.219 0.000 0.970 170 T CA 0.238 62.535 62.100 0.329 0.000 1.168 170 T CB 1.092 70.085 68.868 0.208 0.000 0.911 170 T HN 0.960 nan 8.240 nan 0.000 0.535 171 T N 1.337 115.964 114.554 0.122 0.000 2.721 171 T HA -0.310 4.040 4.350 -0.000 0.000 0.268 171 T C 1.423 176.158 174.700 0.059 0.000 1.038 171 T CA 2.155 64.304 62.100 0.081 0.000 1.145 171 T CB -0.782 68.097 68.868 0.018 0.000 0.858 171 T HN 0.778 nan 8.240 nan 0.000 0.459 172 D N 0.599 121.024 120.400 0.041 0.000 2.108 172 D HA -0.131 4.509 4.640 -0.000 0.000 0.190 172 D C 2.103 178.440 176.300 0.061 0.000 0.995 172 D CA 1.624 55.646 54.000 0.037 0.000 0.834 172 D CB -0.763 40.052 40.800 0.024 0.000 0.967 172 D HN 0.365 nan 8.370 nan 0.000 0.446 173 L N 0.050 121.330 121.223 0.096 0.000 1.997 173 L HA -0.157 4.183 4.340 -0.000 0.000 0.216 173 L C 2.358 179.278 176.870 0.083 0.000 1.074 173 L CA 1.751 56.659 54.840 0.113 0.000 0.763 173 L CB -1.181 40.988 42.059 0.184 0.000 0.890 173 L HN 0.316 nan 8.230 nan 0.000 0.434 174 L N -1.257 120.009 121.223 0.072 0.000 2.131 174 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 174 L C 2.339 179.242 176.870 0.054 0.000 1.092 174 L CA 1.599 56.414 54.840 -0.042 0.000 0.759 174 L CB -0.511 41.463 42.059 -0.141 0.000 0.903 174 L HN 0.320 nan 8.230 nan 0.000 0.435 175 L N -0.954 120.295 121.223 0.044 0.000 1.989 175 L HA -0.257 4.083 4.340 -0.000 0.000 0.211 175 L C 2.803 179.716 176.870 0.072 0.000 1.071 175 L CA 1.560 56.429 54.840 0.049 0.000 0.749 175 L CB -0.400 41.674 42.059 0.025 0.000 0.890 175 L HN 0.222 nan 8.230 nan 0.000 0.431 176 R N -0.741 119.792 120.500 0.055 0.000 2.091 176 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 176 R C 2.381 178.707 176.300 0.042 0.000 1.136 176 R CA 1.712 57.839 56.100 0.046 0.000 0.959 176 R CB -0.321 30.003 30.300 0.040 0.000 0.856 176 R HN 0.319 nan 8.270 nan 0.000 0.437 177 S N -0.392 115.331 115.700 0.038 0.000 2.399 177 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 177 S C 1.452 175.995 174.600 -0.096 0.000 1.022 177 S CA 1.092 59.277 58.200 -0.025 0.000 0.983 177 S CB -0.180 62.982 63.200 -0.062 0.000 0.803 177 S HN 0.353 nan 8.310 nan 0.000 0.480 178 Y N 1.308 121.572 120.300 -0.060 0.000 2.347 178 Y HA 0.129 4.679 4.550 -0.000 0.000 0.294 178 Y C 2.594 178.475 175.900 -0.031 0.000 1.117 178 Y CA 1.087 59.155 58.100 -0.054 0.000 1.184 178 Y CB -0.159 38.262 38.460 -0.066 0.000 1.047 178 Y HN 0.343 nan 8.280 nan 0.000 0.546 179 Q N 1.357 121.226 119.800 0.117 0.000 2.894 179 Q HA 0.576 4.916 4.340 -0.000 0.000 0.358 179 Q C 0.592 176.611 176.000 0.031 0.000 1.155 179 Q CA 0.230 56.073 55.803 0.066 0.000 0.960 179 Q CB -1.316 27.454 28.738 0.055 0.000 1.428 179 Q HN 0.445 nan 8.270 nan 0.000 0.437 192 D N 2.632 123.057 120.400 0.041 0.000 2.358 192 D HA 0.258 4.898 4.640 -0.000 0.000 0.258 192 D C 0.720 177.063 176.300 0.071 0.000 1.223 192 D CA 0.057 54.098 54.000 0.069 0.000 0.886 192 D CB 0.599 41.435 40.800 0.061 0.000 1.120 192 D HN 0.216 nan 8.370 nan 0.000 0.482 193 D N 3.371 123.850 120.400 0.131 0.000 2.224 193 D HA -0.114 4.526 4.640 -0.000 0.000 0.205 193 D C 1.755 178.114 176.300 0.099 0.000 0.965 193 D CA 0.581 54.640 54.000 0.099 0.000 0.852 193 D CB 0.086 40.978 40.800 0.153 0.000 0.947 193 D HN 0.521 nan 8.370 nan 0.000 0.494 194 A N 1.415 124.418 122.820 0.305 0.000 1.930 194 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 194 A C 2.349 180.046 177.584 0.188 0.000 1.175 194 A CA 1.782 54.054 52.037 0.392 0.000 0.627 194 A CB -0.469 18.721 19.000 0.316 0.000 0.815 194 A HN 0.289 nan 8.150 nan 0.000 0.443 195 S N -0.476 115.289 115.700 0.108 0.000 2.474 195 S HA -0.051 4.419 4.470 -0.000 0.000 0.235 195 S C 1.633 176.257 174.600 0.040 0.000 0.997 195 S CA 1.298 59.539 58.200 0.069 0.000 0.949 195 S CB -0.496 62.729 63.200 0.042 0.000 0.766 195 S HN 0.263 nan 8.310 nan 0.000 0.517 196 L N 1.384 122.593 121.223 -0.023 0.000 2.023 196 L HA 0.050 4.390 4.340 -0.000 0.000 0.205 196 L C 2.753 179.623 176.870 -0.002 0.000 1.073 196 L CA 1.068 55.857 54.840 -0.085 0.000 0.745 196 L CB -0.881 41.011 42.059 -0.278 0.000 0.900 196 L HN 0.181 nan 8.230 nan 0.000 0.435 197 V N -0.484 119.439 119.914 0.015 0.000 2.469 197 V HA -0.287 3.833 4.120 -0.000 0.000 0.251 197 V C 2.386 178.546 176.094 0.109 0.000 1.064 197 V CA 1.666 64.015 62.300 0.082 0.000 1.066 197 V CB -0.647 31.298 31.823 0.203 0.000 0.667 197 V HN 0.488 nan 8.190 nan 0.000 0.461 198 E N -1.067 119.201 120.200 0.115 0.000 2.107 198 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 198 E C 2.248 178.900 176.600 0.087 0.000 0.982 198 E CA 0.949 57.409 56.400 0.099 0.000 0.809 198 E CB -0.204 29.554 29.700 0.097 0.000 0.756 198 E HN 0.667 nan 8.360 nan 0.000 0.459 199 H N 0.805 119.876 119.070 0.003 0.000 2.423 199 H HA -0.059 4.497 4.556 -0.000 0.000 0.297 199 H C 1.862 177.187 175.328 -0.006 0.000 1.075 199 H CA 1.218 57.261 56.048 -0.009 0.000 1.342 199 H CB 0.243 29.987 29.762 -0.030 0.000 1.395 199 H HN 0.224 nan 8.280 nan 0.000 0.530 200 I N -3.280 117.320 120.570 0.049 0.000 3.855 200 I HA 0.319 4.489 4.170 -0.000 0.000 0.327 200 I C 1.255 177.374 176.117 0.004 0.000 1.359 200 I CA 0.526 61.832 61.300 0.011 0.000 1.142 200 I CB 0.408 38.429 38.000 0.035 0.000 1.041 200 I HN 0.189 nan 8.210 nan 0.000 0.403 201 G N 0.956 109.755 108.800 -0.001 0.000 2.157 201 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.248 201 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.248 201 G C 0.607 175.531 174.900 0.040 0.000 0.979 201 G CA -0.235 44.870 45.100 0.009 0.000 0.650 201 G HN 0.875 nan 8.290 nan 0.000 0.529 202 G N -0.353 108.486 108.800 0.065 0.000 2.398 202 G HA2 0.465 4.425 3.960 -0.000 0.000 0.246 202 G HA3 0.465 4.425 3.960 -0.000 0.000 0.246 202 G C 0.025 174.983 174.900 0.097 0.000 1.289 202 G CA 0.480 45.638 45.100 0.097 0.000 0.869 202 G HN 0.592 nan 8.290 nan 0.000 0.543 203 Q N 0.773 120.631 119.800 0.097 0.000 2.257 203 Q HA 0.462 4.802 4.340 -0.000 0.000 0.255 203 Q C -0.447 175.611 176.000 0.097 0.000 0.920 203 Q CA -0.731 55.124 55.803 0.087 0.000 0.927 203 Q CB 1.785 30.572 28.738 0.081 0.000 1.229 203 Q HN 0.526 nan 8.270 nan 0.000 0.433 204 V N 3.385 123.341 119.914 0.070 0.000 2.483 204 V HA 0.493 4.613 4.120 -0.000 0.000 0.295 204 V C -1.015 175.062 176.094 -0.028 0.000 1.035 204 V CA -0.493 61.826 62.300 0.031 0.000 0.896 204 V CB 1.824 33.670 31.823 0.038 0.000 0.986 204 V HN 0.917 nan 8.190 nan 0.000 0.447 205 Q N 3.893 123.630 119.800 -0.105 0.000 2.215 205 Q HA 0.692 5.032 4.340 -0.000 0.000 0.256 205 Q C -1.285 174.565 176.000 -0.249 0.000 0.972 205 Q CA -0.343 55.310 55.803 -0.249 0.000 0.889 205 Q CB 2.060 30.424 28.738 -0.623 0.000 1.281 205 Q HN 0.795 nan 8.270 nan 0.000 0.456 206 V N 3.137 122.904 119.914 -0.246 0.000 2.628 206 V HA 0.728 4.848 4.120 -0.000 0.000 0.306 206 V C -0.797 175.181 176.094 -0.194 0.000 1.045 206 V CA -0.405 61.789 62.300 -0.177 0.000 0.905 206 V CB 1.972 33.728 31.823 -0.112 0.000 0.997 206 V HN 0.714 nan 8.190 nan 0.000 0.436 207 V N 1.177 120.999 119.914 -0.153 0.000 3.001 207 V HA 0.689 4.809 4.120 -0.000 0.000 0.314 207 V C -0.511 175.533 176.094 -0.084 0.000 1.099 207 V CA -1.101 61.124 62.300 -0.126 0.000 0.989 207 V CB 1.966 33.711 31.823 -0.129 0.000 1.040 207 V HN 0.699 nan 8.190 nan 0.000 0.434 208 D N 2.130 122.491 120.400 -0.065 0.000 2.488 208 D HA 0.406 5.045 4.640 -0.000 0.000 0.238 208 D C 0.593 176.870 176.300 -0.038 0.000 1.138 208 D CA 1.229 55.203 54.000 -0.043 0.000 0.873 208 D CB 1.431 42.211 40.800 -0.034 0.000 1.183 208 D HN 1.001 nan 8.370 nan 0.000 0.458 209 G N 0.701 109.488 108.800 -0.023 0.000 2.695 209 G HA2 0.344 4.304 3.960 -0.000 0.000 0.213 209 G HA3 0.344 4.304 3.960 -0.000 0.000 0.213 209 G C -0.703 174.199 174.900 0.003 0.000 1.406 209 G CA -0.213 44.881 45.100 -0.010 0.000 1.049 209 G HN 0.473 nan 8.290 nan 0.000 0.573 210 D N -1.557 118.857 120.400 0.023 0.000 2.990 210 D HA 0.298 4.938 4.640 -0.000 0.000 0.227 210 D C -2.039 174.302 176.300 0.068 0.000 1.249 210 D CA -1.378 52.644 54.000 0.036 0.000 0.891 210 D CB 2.525 43.345 40.800 0.034 0.000 1.647 210 D HN -0.084 nan 8.370 nan 0.000 0.530 211 P HA -0.079 nan 4.420 nan 0.000 0.219 211 P C 1.632 179.048 177.300 0.194 0.000 1.146 211 P CA 0.331 63.486 63.100 0.092 0.000 0.808 211 P CB 0.403 32.125 31.700 0.038 0.000 0.779 212 L N -0.548 120.783 121.223 0.179 0.000 2.265 212 L HA -0.074 4.266 4.340 -0.000 0.000 0.215 212 L C 2.078 179.093 176.870 0.242 0.000 1.117 212 L CA 1.274 56.274 54.840 0.267 0.000 0.782 212 L CB -2.062 40.085 42.059 0.147 0.000 0.914 212 L HN -0.061 nan 8.230 nan 0.000 0.441 213 A N -0.180 122.732 122.820 0.153 0.000 2.261 213 A HA -0.001 4.319 4.320 -0.000 0.000 0.208 213 A C 0.767 178.383 177.584 0.054 0.000 1.223 213 A CA -0.501 51.579 52.037 0.072 0.000 0.833 213 A CB -1.536 17.512 19.000 0.080 0.000 0.830 213 A HN 0.319 nan 8.150 nan 0.000 0.483 214 F N -0.395 119.565 119.950 0.017 0.000 2.626 214 F HA 0.313 4.839 4.527 -0.001 0.000 0.354 214 F C 0.389 176.190 175.800 0.002 0.000 1.168 214 F CA -0.708 57.297 58.000 0.008 0.000 1.368 214 F CB 0.434 39.436 39.000 0.003 0.000 1.092 214 F HN 0.111 nan 8.300 nan 0.000 0.612 215 K N 4.039 124.459 120.400 0.034 0.000 2.183 215 K HA 0.488 4.808 4.320 -0.000 0.000 0.274 215 K C -1.046 175.529 176.600 -0.041 0.000 1.009 215 K CA -0.564 55.673 56.287 -0.084 0.000 0.888 215 K CB 0.635 33.127 32.500 -0.013 0.000 1.078 215 K HN 0.825 nan 8.250 nan 0.000 0.459 216 I N 5.419 125.897 120.570 -0.153 0.000 2.291 216 I HA 0.109 4.279 4.170 -0.000 0.000 0.290 216 I C 0.147 176.251 176.117 -0.021 0.000 1.050 216 I CA -0.235 61.025 61.300 -0.067 0.000 1.245 216 I CB 1.354 39.258 38.000 -0.159 0.000 1.405 216 I HN 0.861 nan 8.210 nan 0.000 0.478 217 T N 1.235 115.804 114.554 0.025 0.000 3.250 217 T HA 0.054 4.404 4.350 -0.000 0.000 0.265 217 T C 0.783 175.477 174.700 -0.009 0.000 0.973 217 T CA 0.068 62.169 62.100 0.002 0.000 1.040 217 T CB 0.525 69.402 68.868 0.016 0.000 1.167 217 T HN 0.643 nan 8.240 nan 0.000 0.471 218 T N 0.528 115.088 114.554 0.011 0.000 2.927 218 T HA 0.481 4.831 4.350 -0.000 0.000 0.281 218 T C 0.920 175.608 174.700 -0.019 0.000 0.998 218 T CA -0.720 61.377 62.100 -0.006 0.000 1.019 218 T CB 1.807 70.678 68.868 0.005 0.000 1.061 218 T HN 0.007 nan 8.240 nan 0.000 0.518 219 K N -0.073 120.307 120.400 -0.034 0.000 2.063 219 K HA -0.073 4.246 4.320 -0.000 0.000 0.208 219 K C 1.996 178.586 176.600 -0.017 0.000 1.048 219 K CA 1.015 57.276 56.287 -0.042 0.000 0.928 219 K CB -0.488 31.991 32.500 -0.035 0.000 0.713 219 K HN 0.347 nan 8.250 nan 0.000 0.442 220 L N 1.775 122.992 121.223 -0.009 0.000 2.043 220 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 220 L C 1.742 178.618 176.870 0.009 0.000 1.075 220 L CA 1.815 56.651 54.840 -0.008 0.000 0.752 220 L CB -0.453 41.596 42.059 -0.016 0.000 0.891 220 L HN 0.192 nan 8.230 nan 0.000 0.432 221 D N -1.008 119.423 120.400 0.051 0.000 2.104 221 D HA -0.213 4.427 4.640 -0.000 0.000 0.194 221 D C 2.199 178.626 176.300 0.212 0.000 0.994 221 D CA 1.162 55.267 54.000 0.176 0.000 0.830 221 D CB -0.264 40.684 40.800 0.245 0.000 0.959 221 D HN 0.156 nan 8.370 nan 0.000 0.452 222 L N 0.659 121.940 121.223 0.095 0.000 1.989 222 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 222 L C 2.371 179.290 176.870 0.081 0.000 1.071 222 L CA 1.220 56.098 54.840 0.063 0.000 0.749 222 L CB -0.853 41.173 42.059 -0.056 0.000 0.890 222 L HN 0.016 nan 8.230 nan 0.000 0.431 223 L N -1.194 120.056 121.223 0.044 0.000 2.043 223 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 223 L C 2.407 179.302 176.870 0.042 0.000 1.075 223 L CA 1.767 56.627 54.840 0.034 0.000 0.752 223 L CB -0.572 41.492 42.059 0.009 0.000 0.891 223 L HN 0.319 nan 8.230 nan 0.000 0.432 224 L N -1.532 119.710 121.223 0.033 0.000 1.994 224 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 224 L C 2.556 179.508 176.870 0.136 0.000 1.071 224 L CA 1.507 56.346 54.840 -0.003 0.000 0.745 224 L CB -0.555 41.380 42.059 -0.207 0.000 0.892 224 L HN 0.388 nan 8.230 nan 0.000 0.431 225 A N -0.232 122.778 122.820 0.317 0.000 1.870 225 A HA -0.377 3.943 4.320 -0.000 0.000 0.219 225 A C 2.023 179.703 177.584 0.159 0.000 1.224 225 A CA 2.460 54.679 52.037 0.303 0.000 0.650 225 A CB -0.952 18.179 19.000 0.219 0.000 0.836 225 A HN 0.627 nan 8.150 nan 0.000 0.454 226 Q N -0.978 118.895 119.800 0.122 0.000 2.029 226 Q HA -0.191 4.149 4.340 -0.000 0.000 0.209 226 Q C 2.428 178.469 176.000 0.069 0.000 0.999 226 Q CA 1.900 57.757 55.803 0.089 0.000 0.857 226 Q CB -0.505 28.280 28.738 0.079 0.000 0.926 226 Q HN 0.722 nan 8.270 nan 0.000 0.415 227 A N 0.293 123.148 122.820 0.059 0.000 2.032 227 A HA -0.208 4.112 4.320 -0.000 0.000 0.221 227 A C 1.977 179.588 177.584 0.045 0.000 1.165 227 A CA 1.346 53.407 52.037 0.039 0.000 0.645 227 A CB -0.619 18.394 19.000 0.021 0.000 0.807 227 A HN 0.343 nan 8.150 nan 0.000 0.453 228 I N -0.398 120.213 120.570 0.070 0.000 2.188 228 I HA -0.179 3.991 4.170 -0.000 0.000 0.237 228 I C 2.601 178.754 176.117 0.060 0.000 1.073 228 I CA 1.360 62.705 61.300 0.075 0.000 1.359 228 I CB -0.392 37.685 38.000 0.129 0.000 1.083 228 I HN 0.313 nan 8.210 nan 0.000 0.412 229 V N 0.803 120.756 119.914 0.065 0.000 2.252 229 V HA -0.270 3.849 4.120 -0.000 0.000 0.249 229 V C 2.366 178.481 176.094 0.035 0.000 1.056 229 V CA 2.208 64.536 62.300 0.046 0.000 1.022 229 V CB -1.117 30.732 31.823 0.044 0.000 0.641 229 V HN 0.587 nan 8.190 nan 0.000 0.445 230 R N 2.029 122.551 120.500 0.036 0.000 2.310 230 R HA 0.264 4.604 4.340 -0.000 0.000 0.202 230 R C 1.149 177.464 176.300 0.024 0.000 0.933 230 R CA 0.575 56.691 56.100 0.028 0.000 1.054 230 R CB -0.704 29.613 30.300 0.028 0.000 0.985 230 R HN 0.564 nan 8.270 nan 0.000 0.489 231 G N 0.000 108.816 108.800 0.027 0.000 5.446 231 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 231 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 231 G CA 0.000 45.113 45.100 0.021 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925