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_C DATA FIRST_RESID 7 DATA SEQUENCE EVVAIVPAXX XXXXXXXXXP KAFYQLDGQT LIERAVDGLL DSGVVDTVVV DATA SEQUENCE AVPADRTDEA RQILGHRAMI VAGXXXXXXX VNLALTVLSX XXEPEFVLVH DATA SEQUENCE DAARALTPPA LVARVVEALR DGYAAVVPVL PLSDTIKAVD ANGVVLGTPE DATA SEQUENCE RAGLRAVQTP QGFTTDLLLR SYQXXXXXXX XXXYTDDASL 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 0.000 176.617 176.600 0.029 0.000 1.382 7 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 7 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 8 V N 2.688 122.657 119.914 0.092 0.000 2.448 8 V HA 0.526 4.647 4.120 0.002 0.000 0.295 8 V C -0.543 175.604 176.094 0.088 0.000 1.025 8 V CA -0.705 61.686 62.300 0.150 0.000 0.859 8 V CB 1.671 33.604 31.823 0.184 0.000 0.988 8 V HN 0.437 nan 8.190 nan 0.000 0.431 9 V N 3.928 123.898 119.914 0.092 0.000 2.444 9 V HA 0.758 4.879 4.120 0.002 0.000 0.294 9 V C 0.296 176.429 176.094 0.065 0.000 1.022 9 V CA -0.548 61.788 62.300 0.060 0.000 0.850 9 V CB 1.843 33.693 31.823 0.045 0.000 0.992 9 V HN 0.992 nan 8.190 nan 0.000 0.426 10 A N 6.456 129.303 122.820 0.045 0.000 2.301 10 A HA 0.846 5.167 4.320 0.002 0.000 0.312 10 A C -0.517 177.097 177.584 0.051 0.000 1.182 10 A CA -0.414 51.652 52.037 0.049 0.000 0.826 10 A CB 0.388 19.398 19.000 0.016 0.000 1.134 10 A HN 0.778 nan 8.150 nan 0.000 0.501 11 I N 2.659 123.270 120.570 0.069 0.000 2.354 11 I HA 0.343 4.514 4.170 0.002 0.000 0.292 11 I C -0.787 175.376 176.117 0.077 0.000 0.989 11 I CA -0.701 60.631 61.300 0.053 0.000 1.188 11 I CB 1.877 39.896 38.000 0.030 0.000 1.342 11 I HN 0.267 nan 8.210 nan 0.000 0.457 12 V N 8.238 128.190 119.914 0.063 0.000 2.326 12 V HA 0.346 4.467 4.120 0.002 0.000 0.281 12 V C -2.353 173.764 176.094 0.037 0.000 1.015 12 V CA -1.593 60.750 62.300 0.072 0.000 0.823 12 V CB 1.317 33.195 31.823 0.093 0.000 1.009 12 V HN 0.557 nan 8.190 nan 0.000 0.436 13 P HA 0.588 nan 4.420 nan 0.000 0.297 13 P C -0.555 176.751 177.300 0.009 0.000 1.331 13 P CA -0.137 62.971 63.100 0.015 0.000 0.803 13 P CB 1.906 33.616 31.700 0.017 0.000 0.929 27 K N 0.065 120.483 120.400 0.030 0.000 2.201 27 K HA 0.890 5.212 4.320 0.002 0.000 0.267 27 K C 1.410 178.051 176.600 0.069 0.000 0.975 27 K CA 0.311 56.612 56.287 0.024 0.000 1.293 27 K CB -0.573 31.937 32.500 0.016 0.000 3.096 27 K HN 0.023 nan 8.250 nan 0.000 1.038 28 A N -0.710 122.137 122.820 0.045 0.000 1.978 28 A HA 0.226 4.547 4.320 0.002 0.000 0.220 28 A C 2.070 179.691 177.584 0.061 0.000 1.170 28 A CA 2.637 54.698 52.037 0.041 0.000 0.636 28 A CB -0.936 18.077 19.000 0.021 0.000 0.810 28 A HN 1.628 nan 8.150 nan 0.000 0.448 29 F N -1.914 118.079 119.950 0.071 0.000 2.668 29 F HA 0.503 5.031 4.527 0.002 0.000 0.297 29 F C 0.559 176.406 175.800 0.079 0.000 1.124 29 F CA -0.816 57.219 58.000 0.058 0.000 1.353 29 F CB -1.320 37.700 39.000 0.033 0.000 0.992 29 F HN 0.376 nan 8.300 nan 0.000 0.524 30 Y N 1.340 121.640 120.300 -0.001 0.000 2.314 30 Y HA 0.431 4.982 4.550 0.001 0.000 0.334 30 Y C 0.554 176.455 175.900 0.001 0.000 1.266 30 Y CA -0.367 57.734 58.100 0.001 0.000 1.391 30 Y CB 0.953 39.414 38.460 0.003 0.000 1.306 30 Y HN 0.381 nan 8.280 nan 0.000 0.558 31 Q N 4.904 124.254 119.800 -0.750 0.000 2.523 31 Q HA 0.518 4.859 4.340 0.002 0.000 0.251 31 Q C -1.553 174.262 176.000 -0.308 0.000 1.033 31 Q CA -0.518 55.053 55.803 -0.388 0.000 0.746 31 Q CB 0.377 28.920 28.738 -0.325 0.000 1.189 31 Q HN 0.897 nan 8.270 nan 0.000 0.508 32 L N 2.853 124.108 121.223 0.054 0.000 2.565 32 L HA 0.224 4.566 4.340 0.002 0.000 0.275 32 L C 0.314 177.209 176.870 0.043 0.000 1.137 32 L CA 0.093 55.024 54.840 0.151 0.000 0.915 32 L CB -1.124 41.039 42.059 0.172 0.000 1.232 32 L HN 0.959 nan 8.230 nan 0.000 0.473 33 D N 1.973 122.386 120.400 0.022 0.000 7.621 33 D HA 0.199 4.841 4.640 0.002 0.000 0.167 33 D C 1.094 177.389 176.300 -0.009 0.000 1.247 33 D CA 1.456 55.454 54.000 -0.003 0.000 0.865 33 D CB -1.013 39.798 40.800 0.017 0.000 1.601 33 D HN 2.011 nan 8.370 nan 0.000 0.904 34 G N 1.768 110.550 108.800 -0.030 0.000 2.436 34 G HA2 -0.217 3.745 3.960 0.002 0.000 0.204 34 G HA3 -0.217 3.745 3.960 0.002 0.000 0.204 34 G C -0.171 174.716 174.900 -0.021 0.000 1.026 34 G CA -0.050 45.037 45.100 -0.022 0.000 0.658 34 G HN 0.685 nan 8.290 nan 0.000 0.499 35 Q N 1.908 121.699 119.800 -0.014 0.000 2.321 35 Q HA 0.521 4.863 4.340 0.002 0.000 0.270 35 Q C 0.186 176.183 176.000 -0.005 0.000 1.032 35 Q CA -0.110 55.689 55.803 -0.007 0.000 0.784 35 Q CB 2.122 30.863 28.738 0.006 0.000 1.264 35 Q HN 0.561 nan 8.270 nan 0.000 0.448 36 T N -1.082 113.464 114.554 -0.012 0.000 2.855 36 T HA 0.069 4.421 4.350 0.002 0.000 0.322 36 T C 1.401 176.126 174.700 0.041 0.000 1.088 36 T CA -0.264 61.839 62.100 0.005 0.000 1.104 36 T CB 0.541 69.411 68.868 0.003 0.000 0.996 36 T HN 0.594 nan 8.240 nan 0.000 0.549 37 L N 1.261 122.531 121.223 0.078 0.000 2.083 37 L HA -0.012 4.329 4.340 0.002 0.000 0.209 37 L C 2.657 179.550 176.870 0.039 0.000 1.083 37 L CA 1.112 55.990 54.840 0.065 0.000 0.752 37 L CB -0.693 41.409 42.059 0.071 0.000 0.899 37 L HN 0.699 nan 8.230 nan 0.000 0.433 38 I N 0.277 120.869 120.570 0.037 0.000 2.226 38 I HA -0.300 3.872 4.170 0.002 0.000 0.245 38 I C 2.470 178.606 176.117 0.033 0.000 1.100 38 I CA 1.548 62.869 61.300 0.035 0.000 1.374 38 I CB -0.168 37.849 38.000 0.029 0.000 1.057 38 I HN 0.268 nan 8.210 nan 0.000 0.413 39 E N 0.449 120.663 120.200 0.024 0.000 2.049 39 E HA -0.304 4.047 4.350 0.002 0.000 0.198 39 E C 2.410 179.021 176.600 0.018 0.000 1.007 39 E CA 1.667 58.077 56.400 0.017 0.000 0.809 39 E CB -0.150 29.556 29.700 0.010 0.000 0.749 39 E HN 0.470 nan 8.360 nan 0.000 0.450 40 R N -0.023 120.490 120.500 0.021 0.000 2.091 40 R HA -0.129 4.212 4.340 0.002 0.000 0.238 40 R C 2.468 178.783 176.300 0.024 0.000 1.136 40 R CA 1.194 57.304 56.100 0.018 0.000 0.959 40 R CB -0.414 29.896 30.300 0.017 0.000 0.856 40 R HN 0.207 nan 8.270 nan 0.000 0.437 41 A N 0.724 123.573 122.820 0.048 0.000 1.972 41 A HA -0.100 4.222 4.320 0.002 0.000 0.219 41 A C 2.333 179.949 177.584 0.053 0.000 1.169 41 A CA 1.358 53.459 52.037 0.105 0.000 0.635 41 A CB -0.328 18.773 19.000 0.169 0.000 0.810 41 A HN 0.128 nan 8.150 nan 0.000 0.446 42 V N 0.363 120.296 119.914 0.033 0.000 2.488 42 V HA -0.160 3.961 4.120 0.002 0.000 0.246 42 V C 1.806 177.890 176.094 -0.016 0.000 1.046 42 V CA 1.959 64.263 62.300 0.006 0.000 1.053 42 V CB -0.811 31.020 31.823 0.014 0.000 0.679 42 V HN 0.443 nan 8.190 nan 0.000 0.458 43 D N 1.069 121.464 120.400 -0.008 0.000 2.309 43 D HA -0.069 4.572 4.640 0.002 0.000 0.212 43 D C 2.101 178.385 176.300 -0.027 0.000 0.968 43 D CA 1.306 55.298 54.000 -0.014 0.000 0.882 43 D CB -0.324 40.473 40.800 -0.005 0.000 0.918 43 D HN 0.478 nan 8.370 nan 0.000 0.503 44 G N -0.105 108.671 108.800 -0.040 0.000 2.453 44 G HA2 -0.070 3.891 3.960 0.002 0.000 0.215 44 G HA3 -0.070 3.891 3.960 0.002 0.000 0.215 44 G C 1.559 176.397 174.900 -0.103 0.000 1.147 44 G CA -0.067 44.995 45.100 -0.063 0.000 0.802 44 G HN 0.250 nan 8.290 nan 0.000 0.535 45 L N -0.100 121.047 121.223 -0.127 0.000 2.179 45 L HA 0.147 4.488 4.340 0.002 0.000 0.208 45 L C 2.688 179.515 176.870 -0.072 0.000 1.096 45 L CA 0.288 55.047 54.840 -0.135 0.000 0.779 45 L CB -0.238 41.734 42.059 -0.144 0.000 0.922 45 L HN 0.177 nan 8.230 nan 0.000 0.443 46 L N -0.731 120.463 121.223 -0.049 0.000 2.068 46 L HA -0.120 4.221 4.340 0.002 0.000 0.204 46 L C 2.055 178.909 176.870 -0.026 0.000 1.076 46 L CA 0.874 55.696 54.840 -0.029 0.000 0.753 46 L CB -0.572 41.476 42.059 -0.019 0.000 0.910 46 L HN 0.155 nan 8.230 nan 0.000 0.439 47 D N -0.056 120.328 120.400 -0.028 0.000 2.218 47 D HA -0.143 4.498 4.640 0.002 0.000 0.204 47 D C 2.387 178.673 176.300 -0.024 0.000 0.976 47 D CA 1.443 55.430 54.000 -0.021 0.000 0.853 47 D CB -0.155 40.634 40.800 -0.019 0.000 0.939 47 D HN 0.343 nan 8.370 nan 0.000 0.481 48 S N -0.209 115.470 115.700 -0.034 0.000 2.372 48 S HA -0.157 4.314 4.470 0.002 0.000 0.227 48 S C 2.050 176.637 174.600 -0.023 0.000 1.044 48 S CA 1.840 60.019 58.200 -0.034 0.000 1.050 48 S CB -0.691 62.479 63.200 -0.050 0.000 0.901 48 S HN 0.401 nan 8.310 nan 0.000 0.447 49 G N -0.406 108.383 108.800 -0.019 0.000 2.176 49 G HA2 -0.273 3.688 3.960 0.002 0.000 0.232 49 G HA3 -0.273 3.688 3.960 0.002 0.000 0.232 49 G C 0.703 175.601 174.900 -0.004 0.000 0.986 49 G CA 0.515 45.609 45.100 -0.009 0.000 0.643 49 G HN 1.635 nan 8.290 nan 0.000 0.522 50 V N -2.104 117.806 119.914 -0.007 0.000 3.528 50 V HA 0.651 4.772 4.120 0.002 0.000 0.294 50 V C 0.802 176.905 176.094 0.015 0.000 1.404 50 V CA 0.120 62.424 62.300 0.006 0.000 1.065 50 V CB 0.785 32.608 31.823 0.000 0.000 0.904 50 V HN 0.400 nan 8.190 nan 0.000 0.435 51 V N 2.180 122.095 119.914 0.001 0.000 2.427 51 V HA 0.445 4.566 4.120 0.002 0.000 0.286 51 V C 0.517 176.617 176.094 0.010 0.000 1.034 51 V CA -0.114 62.190 62.300 0.007 0.000 0.893 51 V CB 1.479 33.293 31.823 -0.015 0.000 0.982 51 V HN 0.356 nan 8.190 nan 0.000 0.452 52 D N 1.824 122.236 120.400 0.019 0.000 2.323 52 D HA 0.095 4.737 4.640 0.002 0.000 0.218 52 D C 0.498 176.804 176.300 0.010 0.000 0.973 52 D CA 0.873 54.881 54.000 0.014 0.000 0.890 52 D CB 0.669 41.480 40.800 0.018 0.000 1.011 52 D HN 0.619 nan 8.370 nan 0.000 0.499 53 T N 0.766 115.327 114.554 0.013 0.000 2.916 53 T HA 0.500 4.852 4.350 0.002 0.000 0.298 53 T C -0.228 174.479 174.700 0.011 0.000 1.031 53 T CA -0.713 61.393 62.100 0.010 0.000 0.993 53 T CB 2.962 71.835 68.868 0.009 0.000 1.045 53 T HN -0.295 nan 8.240 nan 0.000 0.454 54 V N 2.636 122.554 119.914 0.008 0.000 2.472 54 V HA 0.580 4.702 4.120 0.002 0.000 0.290 54 V C -0.284 175.818 176.094 0.013 0.000 1.037 54 V CA -0.766 61.540 62.300 0.011 0.000 0.908 54 V CB 1.748 33.575 31.823 0.007 0.000 0.985 54 V HN 0.783 nan 8.190 nan 0.000 0.454 55 V N 5.244 125.169 119.914 0.017 0.000 2.349 55 V HA 0.364 4.486 4.120 0.002 0.000 0.284 55 V C -0.110 175.994 176.094 0.017 0.000 1.014 55 V CA -0.551 61.756 62.300 0.012 0.000 0.826 55 V CB 1.531 33.358 31.823 0.007 0.000 1.009 55 V HN 0.635 nan 8.190 nan 0.000 0.431 56 V N 3.280 123.204 119.914 0.015 0.000 2.607 56 V HA 0.745 4.866 4.120 0.002 0.000 0.289 56 V C 0.647 176.747 176.094 0.011 0.000 1.053 56 V CA -0.282 62.029 62.300 0.018 0.000 0.996 56 V CB 1.631 33.465 31.823 0.019 0.000 0.995 56 V HN 0.951 nan 8.190 nan 0.000 0.476 57 A N 3.860 126.687 122.820 0.011 0.000 2.431 57 A HA 0.805 5.126 4.320 0.002 0.000 0.318 57 A C -0.443 177.146 177.584 0.008 0.000 1.330 57 A CA -0.305 51.735 52.037 0.005 0.000 0.804 57 A CB 0.713 19.713 19.000 0.000 0.000 1.135 57 A HN 1.444 nan 8.150 nan 0.000 0.483 58 V N 2.573 122.491 119.914 0.007 0.000 2.376 58 V HA 0.729 4.850 4.120 0.002 0.000 0.287 58 V C -2.847 173.251 176.094 0.007 0.000 1.015 58 V CA -2.518 59.787 62.300 0.008 0.000 0.834 58 V CB 1.488 33.317 31.823 0.010 0.000 1.001 58 V HN 0.532 nan 8.190 nan 0.000 0.428 59 P HA 0.557 nan 4.420 nan 0.000 0.268 59 P C 0.562 177.865 177.300 0.006 0.000 1.205 59 P CA 1.061 64.164 63.100 0.006 0.000 0.771 59 P CB 1.804 33.508 31.700 0.006 0.000 0.858 60 A N 1.881 124.703 122.820 0.005 0.000 1.602 60 A HA 0.228 4.549 4.320 0.002 0.000 0.198 60 A C 0.853 178.439 177.584 0.003 0.000 1.957 60 A CA 1.236 53.275 52.037 0.003 0.000 1.550 60 A CB -0.663 18.339 19.000 0.003 0.000 1.537 60 A HN 0.498 nan 8.150 nan 0.000 0.312 61 D N -1.762 118.639 120.400 0.002 0.000 4.242 61 D HA -0.226 4.415 4.640 0.002 0.000 0.179 61 D C 1.090 177.392 176.300 0.003 0.000 0.932 61 D CA 4.290 58.292 54.000 0.003 0.000 2.179 61 D CB -1.374 39.428 40.800 0.004 0.000 1.139 61 D HN 1.094 nan 8.370 nan 0.000 0.438 62 R N 0.289 120.792 120.500 0.004 0.000 2.426 62 R HA 0.694 5.035 4.340 0.002 0.000 0.263 62 R C 2.047 178.349 176.300 0.004 0.000 0.961 62 R CA 1.858 57.960 56.100 0.004 0.000 1.086 62 R CB -1.510 28.794 30.300 0.006 0.000 1.186 62 R HN 0.818 nan 8.270 nan 0.000 0.537 63 T N -0.763 113.793 114.554 0.003 0.000 2.746 63 T HA -0.078 4.273 4.350 0.002 0.000 0.267 63 T C 2.101 176.802 174.700 0.002 0.000 1.039 63 T CA 2.170 64.272 62.100 0.003 0.000 1.142 63 T CB -0.537 68.332 68.868 0.002 0.000 0.866 63 T HN 0.567 nan 8.240 nan 0.000 0.444 64 D N 0.897 121.298 120.400 0.001 0.000 2.117 64 D HA 0.125 4.766 4.640 0.002 0.000 0.197 64 D C 2.320 178.620 176.300 -0.000 0.000 0.987 64 D CA 2.550 56.550 54.000 0.000 0.000 0.829 64 D CB -1.138 39.662 40.800 -0.000 0.000 0.961 64 D HN 0.732 nan 8.370 nan 0.000 0.460 65 E N 0.280 120.480 120.200 -0.000 0.000 2.038 65 E HA 0.092 4.443 4.350 0.002 0.000 0.195 65 E C 2.628 179.227 176.600 -0.001 0.000 1.000 65 E CA 2.195 58.594 56.400 -0.001 0.000 0.803 65 E CB -1.175 28.525 29.700 -0.001 0.000 0.750 65 E HN 0.962 nan 8.360 nan 0.000 0.448 66 A N 0.870 123.691 122.820 0.002 0.000 1.873 66 A HA -0.040 4.281 4.320 0.002 0.000 0.218 66 A C 2.762 180.347 177.584 0.002 0.000 1.193 66 A CA 3.728 55.767 52.037 0.003 0.000 0.629 66 A CB -1.128 17.875 19.000 0.005 0.000 0.826 66 A HN 0.818 nan 8.150 nan 0.000 0.447 67 R N -1.788 118.713 120.500 0.001 0.000 2.091 67 R HA -0.107 4.235 4.340 0.002 0.000 0.238 67 R C 2.572 178.872 176.300 -0.000 0.000 1.136 67 R CA 2.972 59.072 56.100 0.001 0.000 0.959 67 R CB -1.947 28.353 30.300 0.000 0.000 0.856 67 R HN 0.940 nan 8.270 nan 0.000 0.437 68 Q N 0.888 120.688 119.800 -0.001 0.000 1.993 68 Q HA 0.043 4.384 4.340 0.002 0.000 0.202 68 Q C 2.477 178.475 176.000 -0.003 0.000 0.984 68 Q CA 1.746 57.548 55.803 -0.002 0.000 0.837 68 Q CB -0.683 28.053 28.738 -0.003 0.000 0.902 68 Q HN 0.780 nan 8.270 nan 0.000 0.423 69 I N -0.016 120.552 120.570 -0.003 0.000 2.113 69 I HA -0.313 3.858 4.170 0.002 0.000 0.242 69 I C 2.238 178.354 176.117 -0.001 0.000 1.064 69 I CA 1.567 62.865 61.300 -0.003 0.000 1.320 69 I CB -0.410 37.589 38.000 -0.003 0.000 1.028 69 I HN 0.339 nan 8.210 nan 0.000 0.406 70 L N -1.112 120.111 121.223 0.001 0.000 2.338 70 L HA 0.398 4.739 4.340 0.002 0.000 0.202 70 L C 1.361 178.231 176.870 0.000 0.000 1.208 70 L CA 0.793 55.634 54.840 0.002 0.000 2.369 70 L CB -0.827 41.234 42.059 0.004 0.000 2.113 70 L HN 0.457 nan 8.230 nan 0.000 1.047 71 G N -2.697 106.104 108.800 0.001 0.000 2.130 71 G HA2 -0.150 3.811 3.960 0.002 0.000 0.151 71 G HA3 -0.150 3.811 3.960 0.002 0.000 0.151 71 G C 0.526 175.426 174.900 0.000 0.000 1.173 71 G CA 0.406 45.506 45.100 0.000 0.000 1.278 71 G HN 0.572 nan 8.290 nan 0.000 0.479 72 H N 0.419 119.489 119.070 -0.000 0.000 2.551 72 H HA 0.624 5.181 4.556 0.002 0.000 0.266 72 H C 2.641 177.969 175.328 -0.000 0.000 0.977 72 H CA 2.553 58.601 56.048 -0.000 0.000 1.163 72 H CB -0.475 29.286 29.762 -0.001 0.000 1.381 72 H HN 1.176 nan 8.280 nan 0.000 0.581 73 R N 0.516 121.016 120.500 0.000 0.000 2.075 73 R HA 0.649 4.990 4.340 0.002 0.000 0.226 73 R C 1.640 177.941 176.300 0.001 0.000 1.114 73 R CA 1.292 57.392 56.100 0.000 0.000 0.972 73 R CB -0.605 29.695 30.300 -0.000 0.000 0.869 73 R HN 1.162 nan 8.270 nan 0.000 0.437 74 A N -2.151 120.671 122.820 0.003 0.000 2.469 74 A HA 0.830 5.151 4.320 0.002 0.000 0.299 74 A C -0.189 177.397 177.584 0.004 0.000 1.098 74 A CA -0.067 51.973 52.037 0.004 0.000 0.737 74 A CB 1.283 20.287 19.000 0.007 0.000 1.312 74 A HN 1.279 nan 8.150 nan 0.000 0.414 75 M N 1.113 120.715 119.600 0.004 0.000 2.300 75 M HA 0.749 5.231 4.480 0.002 0.000 0.348 75 M C -0.938 175.364 176.300 0.004 0.000 1.151 75 M CA -0.272 55.029 55.300 0.003 0.000 1.046 75 M CB 0.162 32.763 32.600 0.002 0.000 1.647 75 M HN 0.562 nan 8.290 nan 0.000 0.451 76 I N 4.144 124.715 120.570 0.002 0.000 2.404 76 I HA 0.729 4.900 4.170 0.002 0.000 0.293 76 I C 0.320 176.438 176.117 0.001 0.000 0.992 76 I CA -0.908 60.394 61.300 0.003 0.000 1.149 76 I CB 1.624 39.626 38.000 0.003 0.000 1.315 76 I HN 0.769 nan 8.210 nan 0.000 0.446 77 V N 3.034 122.948 119.914 -0.000 0.000 3.113 77 V HA 0.965 5.086 4.120 0.002 0.000 0.316 77 V C 0.582 176.675 176.094 -0.001 0.000 1.125 77 V CA -0.551 61.747 62.300 -0.002 0.000 1.026 77 V CB 1.174 32.993 31.823 -0.006 0.000 1.080 77 V HN 0.814 nan 8.190 nan 0.000 0.444 78 A N 1.483 124.302 122.820 -0.002 0.000 3.344 78 A HA 0.749 5.070 4.320 0.002 0.000 0.147 78 A C 1.029 178.613 177.584 -0.000 0.000 1.021 78 A CA 0.962 52.998 52.037 -0.001 0.000 1.079 78 A CB -1.052 17.948 19.000 -0.001 0.000 0.957 78 A HN 2.485 nan 8.150 nan 0.000 0.543 88 N N 1.426 120.034 118.700 -0.153 0.000 2.322 88 N HA -0.205 4.536 4.740 0.002 0.000 0.189 88 N C 1.874 177.330 175.510 -0.091 0.000 1.012 88 N CA 2.001 54.970 53.050 -0.135 0.000 0.880 88 N CB -0.103 38.385 38.487 0.002 0.000 0.967 88 N HN 0.632 nan 8.380 nan 0.000 0.439 89 L N 1.198 122.383 121.223 -0.064 0.000 1.976 89 L HA 0.085 4.426 4.340 0.002 0.000 0.209 89 L C 2.885 179.725 176.870 -0.050 0.000 1.071 89 L CA 2.402 57.217 54.840 -0.042 0.000 0.746 89 L CB -1.957 40.086 42.059 -0.026 0.000 0.890 89 L HN 0.325 nan 8.230 nan 0.000 0.432 90 A N -1.141 121.642 122.820 -0.060 0.000 2.019 90 A HA -0.019 4.303 4.320 0.002 0.000 0.219 90 A C 2.354 179.901 177.584 -0.063 0.000 1.164 90 A CA 1.699 53.705 52.037 -0.052 0.000 0.644 90 A CB -0.549 18.423 19.000 -0.047 0.000 0.805 90 A HN 0.594 nan 8.150 nan 0.000 0.449 91 L N -0.191 120.971 121.223 -0.102 0.000 1.994 91 L HA -0.129 4.212 4.340 0.002 0.000 0.208 91 L C 2.772 179.606 176.870 -0.061 0.000 1.071 91 L CA 2.547 57.324 54.840 -0.104 0.000 0.745 91 L CB -1.429 40.524 42.059 -0.177 0.000 0.892 91 L HN 0.413 nan 8.230 nan 0.000 0.431 92 T N -0.887 113.636 114.554 -0.052 0.000 2.652 92 T HA -0.104 4.248 4.350 0.002 0.000 0.267 92 T C 0.968 175.653 174.700 -0.024 0.000 1.039 92 T CA 0.530 62.612 62.100 -0.030 0.000 1.153 92 T CB -0.486 68.368 68.868 -0.023 0.000 0.863 92 T HN 0.035 nan 8.240 nan 0.000 0.428 93 V N 2.901 122.799 119.914 -0.026 0.000 2.788 93 V HA 0.237 4.359 4.120 0.002 0.000 0.307 93 V C 0.437 176.520 176.094 -0.017 0.000 1.069 93 V CA 0.404 62.693 62.300 -0.019 0.000 1.173 93 V CB 0.502 32.314 31.823 -0.017 0.000 0.925 93 V HN 0.317 nan 8.190 nan 0.000 0.492 94 L N 2.331 123.547 121.223 -0.013 0.000 2.065 94 L HA 0.380 4.721 4.340 0.002 0.000 0.311 94 L C 0.514 177.378 176.870 -0.010 0.000 0.543 94 L CA 0.815 55.648 54.840 -0.012 0.000 1.199 94 L CB -0.493 41.558 42.059 -0.014 0.000 1.685 94 L HN 0.762 nan 8.230 nan 0.000 0.333 100 P HA 0.384 nan 4.420 nan 0.000 0.274 100 P C 0.137 177.370 177.300 -0.112 0.000 1.237 100 P CA 0.469 63.537 63.100 -0.054 0.000 0.793 100 P CB 2.086 33.781 31.700 -0.008 0.000 0.977 101 E N -0.049 120.008 120.200 -0.238 0.000 2.140 101 E HA 0.031 4.382 4.350 0.002 0.000 0.191 101 E C -0.350 175.996 176.600 -0.424 0.000 0.973 101 E CA 0.416 56.530 56.400 -0.476 0.000 0.829 101 E CB 0.102 29.270 29.700 -0.885 0.000 0.781 101 E HN 0.363 nan 8.360 nan 0.000 0.466 102 F N 0.197 120.173 119.950 0.042 0.000 2.532 102 F HA 0.448 4.976 4.527 0.002 0.000 0.321 102 F C -0.432 175.408 175.800 0.065 0.000 1.089 102 F CA -1.191 56.845 58.000 0.059 0.000 0.926 102 F CB 1.891 40.914 39.000 0.039 0.000 1.168 102 F HN -0.342 nan 8.300 nan 0.000 0.459 103 V N 4.309 124.412 119.914 0.315 0.000 2.487 103 V HA 0.469 4.590 4.120 0.002 0.000 0.298 103 V C -0.355 175.880 176.094 0.236 0.000 1.028 103 V CA -0.806 61.630 62.300 0.227 0.000 0.860 103 V CB 1.971 33.911 31.823 0.196 0.000 0.991 103 V HN 0.525 nan 8.190 nan 0.000 0.427 104 L N 5.006 126.321 121.223 0.154 0.000 2.309 104 L HA 0.683 5.024 4.340 0.002 0.000 0.282 104 L C -0.620 176.352 176.870 0.170 0.000 1.036 104 L CA -0.833 54.082 54.840 0.125 0.000 0.806 104 L CB 1.771 43.860 42.059 0.049 0.000 1.220 104 L HN 0.329 nan 8.230 nan 0.000 0.429 105 V N 2.049 122.098 119.914 0.224 0.000 2.417 105 V HA 0.442 4.563 4.120 0.002 0.000 0.291 105 V C -0.393 175.824 176.094 0.205 0.000 1.024 105 V CA -0.558 61.864 62.300 0.203 0.000 0.861 105 V CB 1.472 33.436 31.823 0.235 0.000 0.985 105 V HN 0.712 nan 8.190 nan 0.000 0.436 106 H N 2.822 121.925 119.070 0.053 0.000 2.865 106 H HA 0.374 4.931 4.556 0.002 0.000 0.362 106 H C -1.557 173.781 175.328 0.017 0.000 1.114 106 H CA -0.709 55.355 56.048 0.027 0.000 1.208 106 H CB 2.466 32.234 29.762 0.010 0.000 1.727 106 H HN 0.617 nan 8.280 nan 0.000 0.534 107 D N 3.353 123.378 120.400 -0.626 0.000 2.343 107 D HA 0.143 4.784 4.640 0.002 0.000 0.255 107 D C 1.160 177.222 176.300 -0.397 0.000 1.187 107 D CA 0.273 54.039 54.000 -0.391 0.000 0.875 107 D CB 1.691 42.325 40.800 -0.277 0.000 1.136 107 D HN 0.684 nan 8.370 nan 0.000 0.469 108 A N 3.268 125.992 122.820 -0.160 0.000 1.948 108 A HA -0.219 4.103 4.320 0.002 0.000 0.220 108 A C 2.043 179.575 177.584 -0.086 0.000 1.177 108 A CA 2.117 54.111 52.037 -0.071 0.000 0.636 108 A CB -0.415 18.572 19.000 -0.023 0.000 0.815 108 A HN 0.615 nan 8.150 nan 0.000 0.449 109 A N -0.405 122.348 122.820 -0.113 0.000 2.019 109 A HA -0.079 4.243 4.320 0.002 0.000 0.219 109 A C 1.693 179.173 177.584 -0.174 0.000 1.164 109 A CA 0.830 52.799 52.037 -0.112 0.000 0.644 109 A CB -0.300 18.645 19.000 -0.091 0.000 0.805 109 A HN 0.521 nan 8.150 nan 0.000 0.449 110 R N 0.180 120.552 120.500 -0.213 0.000 4.680 110 R HA 0.337 4.679 4.340 0.002 0.000 0.222 110 R C 1.168 177.395 176.300 -0.122 0.000 1.803 110 R CA 0.266 56.234 56.100 -0.220 0.000 1.560 110 R CB -0.158 30.021 30.300 -0.202 0.000 1.412 110 R HN 0.424 nan 8.270 nan 0.000 0.815 111 A N 0.848 123.574 122.820 -0.156 0.000 2.014 111 A HA -0.049 4.272 4.320 0.002 0.000 0.218 111 A C 1.319 178.859 177.584 -0.073 0.000 1.163 111 A CA 0.782 52.780 52.037 -0.065 0.000 0.652 111 A CB 0.177 19.144 19.000 -0.054 0.000 0.808 111 A HN 0.275 nan 8.150 nan 0.000 0.449 112 L N 1.065 122.184 121.223 -0.173 0.000 2.688 112 L HA 0.155 4.497 4.340 0.002 0.000 0.234 112 L C 0.394 177.230 176.870 -0.057 0.000 1.192 112 L CA 0.434 55.211 54.840 -0.106 0.000 0.984 112 L CB -1.390 40.603 42.059 -0.110 0.000 1.232 112 L HN 0.071 nan 8.230 nan 0.000 0.465 113 T N 2.743 117.277 114.554 -0.033 0.000 2.867 113 T HA 0.120 4.471 4.350 0.002 0.000 0.297 113 T C -2.125 172.575 174.700 0.000 0.000 0.989 113 T CA -0.537 61.570 62.100 0.013 0.000 1.159 113 T CB 0.405 69.337 68.868 0.106 0.000 0.928 113 T HN 0.046 nan 8.240 nan 0.000 0.538 114 P HA 0.186 nan 4.420 nan 0.000 0.271 114 P C -1.933 175.354 177.300 -0.021 0.000 1.216 114 P CA -1.549 61.550 63.100 -0.002 0.000 0.771 114 P CB 0.317 32.022 31.700 0.008 0.000 0.864 115 P HA -0.212 nan 4.420 nan 0.000 0.218 115 P C 1.244 178.524 177.300 -0.034 0.000 1.148 115 P CA 1.675 64.752 63.100 -0.038 0.000 0.822 115 P CB -0.253 31.430 31.700 -0.028 0.000 0.784 116 A N -0.275 122.532 122.820 -0.022 0.000 1.908 116 A HA -0.197 4.124 4.320 0.002 0.000 0.218 116 A C 2.212 179.781 177.584 -0.025 0.000 1.181 116 A CA 1.441 53.467 52.037 -0.020 0.000 0.627 116 A CB -1.704 17.289 19.000 -0.011 0.000 0.818 116 A HN 0.203 nan 8.150 nan 0.000 0.445 117 L N -0.054 121.155 121.223 -0.023 0.000 2.042 117 L HA -0.170 4.171 4.340 0.002 0.000 0.210 117 L C 2.364 179.208 176.870 -0.043 0.000 1.076 117 L CA 1.720 56.545 54.840 -0.026 0.000 0.749 117 L CB -0.233 41.819 42.059 -0.011 0.000 0.893 117 L HN 0.275 nan 8.230 nan 0.000 0.432 118 V N 0.191 120.071 119.914 -0.056 0.000 2.244 118 V HA -0.267 3.854 4.120 0.002 0.000 0.244 118 V C 2.862 178.916 176.094 -0.066 0.000 1.042 118 V CA 1.671 63.926 62.300 -0.076 0.000 1.006 118 V CB -1.358 30.406 31.823 -0.098 0.000 0.641 118 V HN 0.578 nan 8.190 nan 0.000 0.446 119 A N 0.007 122.797 122.820 -0.051 0.000 1.903 119 A HA -0.350 3.972 4.320 0.002 0.000 0.219 119 A C 2.413 179.969 177.584 -0.047 0.000 1.191 119 A CA 2.606 54.618 52.037 -0.042 0.000 0.638 119 A CB -0.715 18.267 19.000 -0.029 0.000 0.823 119 A HN 0.491 nan 8.150 nan 0.000 0.451 120 R N -0.815 119.657 120.500 -0.045 0.000 2.083 120 R HA -0.115 4.226 4.340 0.002 0.000 0.237 120 R C 1.942 178.201 176.300 -0.068 0.000 1.137 120 R CA 1.790 57.862 56.100 -0.047 0.000 0.951 120 R CB -0.395 29.880 30.300 -0.041 0.000 0.851 120 R HN 0.361 nan 8.270 nan 0.000 0.434 121 V N -0.107 119.756 119.914 -0.085 0.000 2.759 121 V HA -0.149 3.972 4.120 0.002 0.000 0.256 121 V C 1.968 177.969 176.094 -0.156 0.000 1.080 121 V CA 1.195 63.423 62.300 -0.120 0.000 1.101 121 V CB 0.305 32.056 31.823 -0.121 0.000 0.698 121 V HN 0.192 nan 8.190 nan 0.000 0.477 122 V N -0.439 119.393 119.914 -0.136 0.000 2.685 122 V HA -0.089 4.033 4.120 0.002 0.000 0.244 122 V C 2.327 178.323 176.094 -0.163 0.000 1.054 122 V CA 1.431 63.623 62.300 -0.180 0.000 1.076 122 V CB -0.090 31.671 31.823 -0.103 0.000 0.725 122 V HN 0.621 nan 8.190 nan 0.000 0.467 123 E N 1.054 121.201 120.200 -0.088 0.000 2.118 123 E HA -0.244 4.107 4.350 0.002 0.000 0.195 123 E C 2.141 178.717 176.600 -0.040 0.000 0.992 123 E CA 1.543 57.914 56.400 -0.049 0.000 0.804 123 E CB -0.109 29.577 29.700 -0.024 0.000 0.741 123 E HN 0.563 nan 8.360 nan 0.000 0.458 124 A N 1.023 123.820 122.820 -0.039 0.000 1.898 124 A HA -0.096 4.226 4.320 0.002 0.000 0.216 124 A C 2.206 179.821 177.584 0.051 0.000 1.181 124 A CA 0.933 53.014 52.037 0.075 0.000 0.620 124 A CB -0.600 18.410 19.000 0.017 0.000 0.819 124 A HN 0.312 nan 8.150 nan 0.000 0.442 125 L N -0.865 120.244 121.223 -0.190 0.000 2.083 125 L HA -0.170 4.172 4.340 0.002 0.000 0.209 125 L C 2.663 179.298 176.870 -0.391 0.000 1.083 125 L CA 1.222 55.798 54.840 -0.439 0.000 0.752 125 L CB -0.370 41.076 42.059 -1.021 0.000 0.899 125 L HN 0.347 nan 8.230 nan 0.000 0.433 126 R N -0.343 120.002 120.500 -0.257 0.000 2.276 126 R HA -0.072 4.270 4.340 0.002 0.000 0.203 126 R C 0.440 176.741 176.300 0.002 0.000 1.017 126 R CA 0.583 56.679 56.100 -0.005 0.000 1.010 126 R CB -0.107 30.216 30.300 0.039 0.000 0.900 126 R HN 0.303 nan 8.270 nan 0.000 0.469 127 D N -0.635 119.736 120.400 -0.048 0.000 2.358 127 D HA 0.140 4.781 4.640 0.002 0.000 0.224 127 D C 0.940 177.086 176.300 -0.257 0.000 1.123 127 D CA 0.374 54.312 54.000 -0.104 0.000 0.833 127 D CB 0.898 41.659 40.800 -0.064 0.000 0.946 127 D HN 0.328 nan 8.370 nan 0.000 0.505 128 G N 0.120 108.825 108.800 -0.160 0.000 2.175 128 G HA2 -0.289 3.672 3.960 0.002 0.000 0.244 128 G HA3 -0.289 3.672 3.960 0.002 0.000 0.244 128 G C -0.202 174.586 174.900 -0.187 0.000 0.982 128 G CA -0.545 44.458 45.100 -0.161 0.000 0.641 128 G HN 0.278 nan 8.290 nan 0.000 0.527 129 Y N 0.685 120.975 120.300 -0.016 0.000 2.436 129 Y HA 0.525 5.077 4.550 0.002 0.000 0.343 129 Y C 1.582 177.476 175.900 -0.009 0.000 1.008 129 Y CA 0.005 58.093 58.100 -0.020 0.000 1.241 129 Y CB 1.257 39.684 38.460 -0.055 0.000 1.153 129 Y HN 0.230 nan 8.280 nan 0.000 0.521 130 A N 3.178 126.111 122.820 0.189 0.000 2.168 130 A HA 0.423 4.744 4.320 0.002 0.000 0.215 130 A C 0.922 178.625 177.584 0.197 0.000 1.152 130 A CA 0.988 53.138 52.037 0.188 0.000 0.716 130 A CB -0.217 18.891 19.000 0.179 0.000 0.794 130 A HN 0.693 nan 8.150 nan 0.000 0.465 131 A N -0.956 121.945 122.820 0.135 0.000 2.491 131 A HA 0.587 4.909 4.320 0.002 0.000 0.293 131 A C -1.191 176.334 177.584 -0.100 0.000 1.047 131 A CA -0.299 51.774 52.037 0.061 0.000 0.735 131 A CB 1.176 20.330 19.000 0.257 0.000 1.281 131 A HN 0.485 nan 8.150 nan 0.000 0.398 132 V N 2.278 122.003 119.914 -0.314 0.000 2.808 132 V HA 0.768 4.889 4.120 0.002 0.000 0.308 132 V C -0.515 175.405 176.094 -0.289 0.000 1.099 132 V CA -0.459 61.682 62.300 -0.265 0.000 0.920 132 V CB 2.001 33.682 31.823 -0.236 0.000 1.014 132 V HN 1.553 nan 8.190 nan 0.000 0.425 133 V N 2.496 122.299 119.914 -0.185 0.000 2.841 133 V HA 0.824 4.945 4.120 0.002 0.000 0.310 133 V C -2.908 173.129 176.094 -0.094 0.000 1.090 133 V CA -2.233 59.990 62.300 -0.127 0.000 0.930 133 V CB 2.464 34.246 31.823 -0.067 0.000 1.014 133 V HN 0.694 nan 8.190 nan 0.000 0.425 134 P HA 0.639 nan 4.420 nan 0.000 0.284 134 P C -1.126 176.157 177.300 -0.028 0.000 1.258 134 P CA -0.588 62.484 63.100 -0.047 0.000 0.824 134 P CB 2.414 34.097 31.700 -0.028 0.000 1.038 135 V N 3.208 123.107 119.914 -0.025 0.000 2.924 135 V HA 0.412 4.533 4.120 0.002 0.000 0.300 135 V C -0.737 175.350 176.094 -0.011 0.000 1.227 135 V CA -0.636 61.653 62.300 -0.018 0.000 0.954 135 V CB 2.169 33.974 31.823 -0.031 0.000 1.055 135 V HN 0.409 nan 8.190 nan 0.000 0.429 136 L N 5.999 127.220 121.223 -0.002 0.000 2.350 136 L HA 0.677 5.018 4.340 0.002 0.000 0.260 136 L C -2.534 174.335 176.870 -0.001 0.000 1.015 136 L CA -1.974 52.866 54.840 0.001 0.000 0.821 136 L CB 3.261 45.327 42.059 0.011 0.000 1.370 136 L HN 0.426 nan 8.230 nan 0.000 0.416 137 P HA 0.206 nan 4.420 nan 0.000 0.275 137 P C -0.978 176.321 177.300 -0.002 0.000 1.227 137 P CA -0.308 62.790 63.100 -0.004 0.000 0.781 137 P CB 0.642 32.339 31.700 -0.005 0.000 0.906 138 L N 1.801 123.023 121.223 -0.003 0.000 2.426 138 L HA 0.131 4.473 4.340 0.002 0.000 0.271 138 L C 1.670 178.537 176.870 -0.006 0.000 1.169 138 L CA 0.022 54.860 54.840 -0.003 0.000 0.836 138 L CB -0.099 41.958 42.059 -0.003 0.000 1.112 138 L HN 0.398 nan 8.230 nan 0.000 0.465 139 S N -1.273 114.422 115.700 -0.009 0.000 2.492 139 S HA 0.139 4.610 4.470 0.002 0.000 0.218 139 S C 0.217 174.810 174.600 -0.012 0.000 1.016 139 S CA -0.303 57.890 58.200 -0.012 0.000 0.916 139 S CB 0.085 63.275 63.200 -0.017 0.000 0.791 139 S HN 0.621 nan 8.310 nan 0.000 0.513 140 D N 2.342 122.736 120.400 -0.010 0.000 2.198 140 D HA 0.413 5.054 4.640 0.002 0.000 0.247 140 D C -0.472 175.824 176.300 -0.007 0.000 1.010 140 D CA -0.142 53.852 54.000 -0.009 0.000 0.880 140 D CB 1.459 42.253 40.800 -0.010 0.000 1.209 140 D HN -0.030 nan 8.370 nan 0.000 0.451 141 T N 1.761 116.312 114.554 -0.006 0.000 2.933 141 T HA 0.089 4.440 4.350 0.002 0.000 0.306 141 T C 0.542 175.240 174.700 -0.004 0.000 1.045 141 T CA -0.022 62.075 62.100 -0.005 0.000 1.143 141 T CB 0.224 69.089 68.868 -0.005 0.000 1.003 141 T HN 0.125 nan 8.240 nan 0.000 0.540 142 I N 3.656 124.225 120.570 -0.003 0.000 2.359 142 I HA 0.411 4.582 4.170 0.002 0.000 0.294 142 I C 0.489 176.605 176.117 -0.002 0.000 0.987 142 I CA -0.471 60.827 61.300 -0.002 0.000 1.225 142 I CB 1.331 39.330 38.000 -0.001 0.000 1.366 142 I HN 0.531 nan 8.210 nan 0.000 0.466 143 K N 3.715 124.114 120.400 -0.002 0.000 2.328 143 K HA 0.772 5.093 4.320 0.002 0.000 0.246 143 K C -0.704 175.895 176.600 -0.001 0.000 0.955 143 K CA -0.809 55.477 56.287 -0.001 0.000 0.817 143 K CB 2.797 35.296 32.500 -0.002 0.000 1.208 143 K HN 0.691 nan 8.250 nan 0.000 0.432 144 A N 1.787 124.606 122.820 -0.000 0.000 2.289 144 A HA 0.505 4.826 4.320 0.002 0.000 0.298 144 A C -0.607 176.977 177.584 -0.000 0.000 1.208 144 A CA -0.532 51.505 52.037 0.000 0.000 0.845 144 A CB 0.376 19.376 19.000 0.000 0.000 1.125 144 A HN 0.360 nan 8.150 nan 0.000 0.517 145 V N 4.092 124.005 119.914 -0.000 0.000 2.483 145 V HA 0.297 4.419 4.120 0.002 0.000 0.297 145 V C -0.308 175.786 176.094 -0.000 0.000 1.027 145 V CA -0.906 61.394 62.300 -0.000 0.000 0.855 145 V CB 1.496 33.319 31.823 -0.001 0.000 0.995 145 V HN 1.072 nan 8.190 nan 0.000 0.424 146 D N 4.483 124.883 120.400 -0.000 0.000 2.372 146 D HA 0.261 4.902 4.640 0.002 0.000 0.243 146 D C 1.238 177.538 176.300 -0.000 0.000 1.297 146 D CA 0.157 54.157 54.000 -0.000 0.000 0.958 146 D CB 1.085 41.885 40.800 -0.000 0.000 1.114 146 D HN 0.525 nan 8.370 nan 0.000 0.496 147 A N -0.038 122.782 122.820 -0.000 0.000 2.168 147 A HA -0.106 4.215 4.320 0.002 0.000 0.215 147 A C 1.421 179.005 177.584 -0.000 0.000 1.152 147 A CA 0.838 52.875 52.037 -0.000 0.000 0.716 147 A CB -0.868 18.132 19.000 0.000 0.000 0.794 147 A HN 0.602 nan 8.150 nan 0.000 0.465 148 N N -1.304 117.396 118.700 -0.000 0.000 2.299 148 N HA 0.312 5.053 4.740 0.002 0.000 0.187 148 N C 0.962 176.472 175.510 -0.001 0.000 1.099 148 N CA 0.901 53.951 53.050 -0.001 0.000 0.867 148 N CB 0.530 39.017 38.487 -0.001 0.000 0.974 148 N HN 0.508 nan 8.380 nan 0.000 0.477 149 G N -0.431 108.368 108.800 -0.001 0.000 2.141 149 G HA2 -0.237 3.724 3.960 0.002 0.000 0.231 149 G HA3 -0.237 3.724 3.960 0.002 0.000 0.231 149 G C -0.250 174.649 174.900 -0.001 0.000 0.984 149 G CA -0.094 45.006 45.100 -0.001 0.000 0.660 149 G HN 0.135 nan 8.290 nan 0.000 0.525 150 V N 1.256 121.169 119.914 -0.001 0.000 2.546 150 V HA 0.474 4.596 4.120 0.002 0.000 0.284 150 V C 1.284 177.377 176.094 -0.001 0.000 1.050 150 V CA -0.693 61.606 62.300 -0.001 0.000 0.981 150 V CB 1.756 33.578 31.823 -0.001 0.000 0.990 150 V HN 0.254 nan 8.190 nan 0.000 0.474 151 V N 6.526 126.439 119.914 -0.001 0.000 2.585 151 V HA 0.061 4.182 4.120 0.002 0.000 0.296 151 V C 1.106 177.199 176.094 -0.001 0.000 1.035 151 V CA 0.307 62.606 62.300 -0.001 0.000 1.084 151 V CB 0.884 32.706 31.823 -0.002 0.000 0.953 151 V HN 0.729 nan 8.190 nan 0.000 0.483 152 L N 3.647 124.869 121.223 -0.001 0.000 2.463 152 L HA 0.483 4.824 4.340 0.002 0.000 0.219 152 L C 1.006 177.875 176.870 -0.001 0.000 1.088 152 L CA 0.847 55.686 54.840 -0.001 0.000 0.849 152 L CB 0.134 42.192 42.059 -0.000 0.000 1.012 152 L HN 0.898 nan 8.230 nan 0.000 0.468 153 G N -0.958 107.841 108.800 -0.001 0.000 2.320 153 G HA2 0.177 4.138 3.960 0.002 0.000 0.297 153 G HA3 0.177 4.138 3.960 0.002 0.000 0.297 153 G C -1.259 173.641 174.900 -0.001 0.000 1.344 153 G CA -0.639 44.460 45.100 -0.001 0.000 0.851 153 G HN -0.277 nan 8.290 nan 0.000 0.567 154 T N 3.061 117.615 114.554 -0.001 0.000 2.864 154 T HA 0.651 5.002 4.350 0.002 0.000 0.310 154 T C -1.493 173.206 174.700 -0.001 0.000 1.040 154 T CA -0.573 61.526 62.100 -0.002 0.000 0.977 154 T CB 1.752 70.619 68.868 -0.002 0.000 0.976 154 T HN 0.616 nan 8.240 nan 0.000 0.459 155 P HA 0.480 nan 4.420 nan 0.000 0.337 155 P C 0.039 177.338 177.300 -0.001 0.000 1.340 155 P CA -0.108 62.992 63.100 -0.001 0.000 0.764 155 P CB -0.067 31.633 31.700 -0.000 0.000 1.718 156 E N -2.202 117.997 120.200 -0.001 0.000 2.369 156 E HA -0.079 4.272 4.350 0.002 0.000 0.165 156 E C 0.987 177.585 176.600 -0.002 0.000 1.622 156 E CA 2.579 58.978 56.400 -0.002 0.000 0.660 156 E CB -2.577 27.121 29.700 -0.002 0.000 1.085 156 E HN 0.905 nan 8.360 nan 0.000 0.346 157 R N -1.586 118.913 120.500 -0.002 0.000 3.692 157 R HA 0.028 4.369 4.340 0.002 0.000 0.302 157 R C 2.246 178.545 176.300 -0.002 0.000 0.595 157 R CA 3.928 60.027 56.100 -0.001 0.000 1.154 157 R CB -2.103 28.197 30.300 -0.001 0.000 0.832 157 R HN 2.597 nan 8.270 nan 0.000 0.575 158 A N 0.457 123.276 122.820 -0.001 0.000 2.272 158 A HA 0.629 4.950 4.320 0.002 0.000 0.275 158 A C 1.421 179.004 177.584 -0.002 0.000 1.096 158 A CA 0.510 52.546 52.037 -0.001 0.000 0.822 158 A CB 0.692 19.692 19.000 -0.000 0.000 1.088 158 A HN 2.219 nan 8.150 nan 0.000 0.495 159 G N 0.631 109.429 108.800 -0.003 0.000 3.515 159 G HA2 0.481 4.442 3.960 0.002 0.000 0.288 159 G HA3 0.481 4.442 3.960 0.002 0.000 0.288 159 G C -0.146 174.751 174.900 -0.005 0.000 1.012 159 G CA -0.406 44.691 45.100 -0.005 0.000 1.689 159 G HN 0.522 nan 8.290 nan 0.000 0.572 160 L N 1.854 123.075 121.223 -0.003 0.000 2.410 160 L HA 0.363 4.704 4.340 0.002 0.000 0.273 160 L C 0.261 177.129 176.870 -0.003 0.000 1.152 160 L CA -0.196 54.643 54.840 -0.002 0.000 0.855 160 L CB 0.575 42.634 42.059 -0.001 0.000 1.129 160 L HN 0.224 nan 8.230 nan 0.000 0.463 161 R N 2.515 123.013 120.500 -0.002 0.000 2.686 161 R HA 0.581 4.923 4.340 0.002 0.000 0.286 161 R C -0.689 175.612 176.300 0.001 0.000 0.969 161 R CA -0.943 55.155 56.100 -0.003 0.000 0.898 161 R CB 1.954 32.250 30.300 -0.008 0.000 1.183 161 R HN 0.635 nan 8.270 nan 0.000 0.456 162 A N 2.471 125.293 122.820 0.003 0.000 2.409 162 A HA 0.417 4.738 4.320 0.002 0.000 0.267 162 A C 0.028 177.617 177.584 0.009 0.000 1.127 162 A CA -0.375 51.668 52.037 0.009 0.000 0.795 162 A CB 0.348 19.356 19.000 0.013 0.000 1.061 162 A HN 0.366 nan 8.150 nan 0.000 0.502 163 V N 3.908 123.829 119.914 0.011 0.000 2.539 163 V HA 0.330 4.451 4.120 0.002 0.000 0.292 163 V C 0.369 176.471 176.094 0.014 0.000 1.045 163 V CA -0.278 62.028 62.300 0.010 0.000 0.945 163 V CB 1.091 32.923 31.823 0.015 0.000 0.993 163 V HN 1.099 nan 8.190 nan 0.000 0.464 164 Q N 1.404 121.211 119.800 0.012 0.000 3.226 164 Q HA 0.757 5.098 4.340 0.002 0.000 0.276 164 Q C -0.393 175.617 176.000 0.017 0.000 1.029 164 Q CA -0.748 55.064 55.803 0.015 0.000 0.854 164 Q CB 2.187 30.939 28.738 0.023 0.000 1.567 164 Q HN 0.889 nan 8.270 nan 0.000 0.481 165 T N -2.024 112.547 114.554 0.029 0.000 2.841 165 T HA 0.588 4.939 4.350 0.002 0.000 0.296 165 T C -2.832 172.000 174.700 0.220 0.000 1.166 165 T CA -2.032 60.116 62.100 0.081 0.000 1.007 165 T CB 1.722 70.609 68.868 0.032 0.000 1.253 165 T HN 0.275 nan 8.240 nan 0.000 0.511 166 P HA 0.268 nan 4.420 nan 0.000 0.274 166 P C -1.034 176.284 177.300 0.028 0.000 1.231 166 P CA -0.341 62.883 63.100 0.207 0.000 0.790 166 P CB 0.524 32.282 31.700 0.097 0.000 0.951 167 Q N 0.559 120.364 119.800 0.010 0.000 2.271 167 Q HA 0.568 4.909 4.340 0.002 0.000 0.258 167 Q C 0.500 176.257 176.000 -0.404 0.000 0.936 167 Q CA -0.622 55.071 55.803 -0.184 0.000 0.909 167 Q CB 1.623 30.338 28.738 -0.039 0.000 1.253 167 Q HN 0.534 nan 8.270 nan 0.000 0.440 168 G N 1.645 110.059 108.800 -0.643 0.000 2.410 168 G HA2 0.728 4.689 3.960 0.002 0.000 0.330 168 G HA3 0.728 4.689 3.960 0.002 0.000 0.330 168 G C -1.126 173.211 174.900 -0.938 0.000 1.142 168 G CA -0.235 44.530 45.100 -0.557 0.000 0.902 168 G HN 0.438 nan 8.290 nan 0.000 0.491 169 F N -0.875 119.117 119.950 0.071 0.000 2.650 169 F HA 0.339 4.868 4.527 0.002 0.000 0.310 169 F C 0.555 176.500 175.800 0.242 0.000 1.112 169 F CA -0.974 57.100 58.000 0.124 0.000 0.986 169 F CB 1.719 40.789 39.000 0.117 0.000 1.285 169 F HN 0.628 nan 8.300 nan 0.000 0.440 170 T N -2.485 112.353 114.554 0.473 0.000 2.928 170 T HA 0.128 4.479 4.350 0.002 0.000 0.305 170 T C 1.226 176.094 174.700 0.280 0.000 1.035 170 T CA 0.300 62.658 62.100 0.429 0.000 1.145 170 T CB 1.321 70.371 68.868 0.303 0.000 0.963 170 T HN 0.944 nan 8.240 nan 0.000 0.545 171 T N 1.093 115.756 114.554 0.182 0.000 2.788 171 T HA -0.200 4.152 4.350 0.002 0.000 0.268 171 T C 1.390 176.137 174.700 0.078 0.000 1.044 171 T CA 1.701 63.869 62.100 0.113 0.000 1.139 171 T CB -0.746 68.157 68.868 0.058 0.000 0.867 171 T HN 0.760 nan 8.240 nan 0.000 0.454 172 D N 1.972 122.412 120.400 0.067 0.000 2.126 172 D HA -0.150 4.492 4.640 0.002 0.000 0.190 172 D C 2.110 178.452 176.300 0.070 0.000 1.001 172 D CA 1.219 55.251 54.000 0.055 0.000 0.841 172 D CB -1.018 39.809 40.800 0.045 0.000 0.949 172 D HN 0.438 nan 8.370 nan 0.000 0.446 173 L N 0.296 121.582 121.223 0.105 0.000 2.017 173 L HA -0.055 4.286 4.340 0.002 0.000 0.208 173 L C 2.323 179.227 176.870 0.057 0.000 1.073 173 L CA 1.244 56.145 54.840 0.103 0.000 0.745 173 L CB -1.129 41.028 42.059 0.163 0.000 0.894 173 L HN 0.045 nan 8.230 nan 0.000 0.432 174 L N -0.611 120.638 121.223 0.043 0.000 2.013 174 L HA -0.250 4.091 4.340 0.002 0.000 0.212 174 L C 2.479 179.377 176.870 0.047 0.000 1.073 174 L CA 1.925 56.725 54.840 -0.066 0.000 0.753 174 L CB -0.740 41.269 42.059 -0.083 0.000 0.890 174 L HN 0.321 nan 8.230 nan 0.000 0.432 175 L N -0.992 120.257 121.223 0.042 0.000 1.990 175 L HA -0.342 3.999 4.340 0.002 0.000 0.213 175 L C 3.070 179.989 176.870 0.081 0.000 1.072 175 L CA 2.118 56.989 54.840 0.052 0.000 0.755 175 L CB -1.118 40.959 42.059 0.029 0.000 0.889 175 L HN 0.383 nan 8.230 nan 0.000 0.432 176 R N 0.243 120.777 120.500 0.057 0.000 2.094 176 R HA -0.210 4.132 4.340 0.002 0.000 0.239 176 R C 2.258 178.581 176.300 0.039 0.000 1.137 176 R CA 2.169 58.295 56.100 0.045 0.000 0.943 176 R CB -1.910 28.412 30.300 0.037 0.000 0.850 176 R HN 0.469 nan 8.270 nan 0.000 0.433 177 S N -0.374 115.342 115.700 0.026 0.000 2.407 177 S HA -0.196 4.275 4.470 0.002 0.000 0.235 177 S C 1.886 176.404 174.600 -0.136 0.000 1.036 177 S CA 1.742 59.910 58.200 -0.054 0.000 1.013 177 S CB -0.442 62.696 63.200 -0.103 0.000 0.820 177 S HN 0.734 nan 8.310 nan 0.000 0.476 178 Y N 1.017 121.274 120.300 -0.072 0.000 2.503 178 Y HA 0.216 4.768 4.550 0.002 0.000 0.278 178 Y C 1.629 177.505 175.900 -0.040 0.000 1.111 178 Y CA -0.195 57.868 58.100 -0.062 0.000 1.270 178 Y CB -0.005 38.417 38.460 -0.063 0.000 1.063 178 Y HN 0.250 nan 8.280 nan 0.000 0.548 191 T N -0.630 113.926 114.554 0.004 0.000 3.043 191 T HA 0.412 4.763 4.350 0.002 0.000 0.272 191 T C -0.082 174.637 174.700 0.033 0.000 0.990 191 T CA 0.814 62.924 62.100 0.018 0.000 0.897 191 T CB 0.263 69.137 68.868 0.010 0.000 1.111 191 T HN 0.575 nan 8.240 nan 0.000 0.529 192 D N 0.669 121.090 120.400 0.035 0.000 2.549 192 D HA 0.185 4.826 4.640 0.002 0.000 0.251 192 D C -0.631 175.713 176.300 0.073 0.000 1.153 192 D CA -0.326 53.711 54.000 0.062 0.000 0.861 192 D CB 1.556 42.386 40.800 0.051 0.000 1.207 192 D HN 0.074 nan 8.370 nan 0.000 0.543 193 D N 2.900 123.383 120.400 0.138 0.000 2.117 193 D HA -0.131 4.510 4.640 0.002 0.000 0.198 193 D C 1.887 178.248 176.300 0.102 0.000 0.982 193 D CA 0.982 55.057 54.000 0.125 0.000 0.828 193 D CB 0.120 41.063 40.800 0.239 0.000 0.967 193 D HN 0.571 nan 8.370 nan 0.000 0.464 194 A N 1.706 124.708 122.820 0.303 0.000 1.958 194 A HA -0.255 4.067 4.320 0.002 0.000 0.221 194 A C 2.398 180.062 177.584 0.134 0.000 1.178 194 A CA 2.697 54.915 52.037 0.302 0.000 0.642 194 A CB -0.738 18.409 19.000 0.246 0.000 0.816 194 A HN 0.362 nan 8.150 nan 0.000 0.453 195 S N -0.449 115.300 115.700 0.081 0.000 2.453 195 S HA 0.011 4.482 4.470 0.002 0.000 0.231 195 S C 1.782 176.401 174.600 0.031 0.000 1.005 195 S CA 1.158 59.392 58.200 0.056 0.000 0.949 195 S CB -0.612 62.612 63.200 0.041 0.000 0.774 195 S HN 0.470 nan 8.310 nan 0.000 0.510 196 L N 0.790 121.983 121.223 -0.050 0.000 2.056 196 L HA 0.008 4.350 4.340 0.002 0.000 0.207 196 L C 2.700 179.542 176.870 -0.048 0.000 1.078 196 L CA 0.797 55.555 54.840 -0.137 0.000 0.749 196 L CB -0.632 41.233 42.059 -0.324 0.000 0.901 196 L HN 0.231 nan 8.230 nan 0.000 0.433 197 V N -0.005 119.889 119.914 -0.033 0.000 2.427 197 V HA -0.239 3.883 4.120 0.002 0.000 0.248 197 V C 2.343 178.477 176.094 0.067 0.000 1.051 197 V CA 1.701 64.010 62.300 0.015 0.000 1.048 197 V CB -0.345 31.521 31.823 0.071 0.000 0.666 197 V HN 0.460 nan 8.190 nan 0.000 0.456 198 E N -1.184 119.065 120.200 0.083 0.000 2.110 198 E HA -0.220 4.132 4.350 0.002 0.000 0.193 198 E C 2.195 178.834 176.600 0.064 0.000 0.988 198 E CA 1.125 57.569 56.400 0.072 0.000 0.804 198 E CB -0.230 29.512 29.700 0.070 0.000 0.745 198 E HN 0.655 nan 8.360 nan 0.000 0.458 199 H N 0.309 119.368 119.070 -0.020 0.000 2.265 199 H HA -0.196 4.361 4.556 0.002 0.000 0.295 199 H C 2.267 177.581 175.328 -0.024 0.000 1.084 199 H CA 2.117 58.147 56.048 -0.030 0.000 1.261 199 H CB -0.129 29.599 29.762 -0.056 0.000 1.360 199 H HN 0.257 nan 8.280 nan 0.000 0.487 200 I N -0.168 120.463 120.570 0.103 0.000 2.850 200 I HA -0.002 4.169 4.170 0.002 0.000 0.266 200 I C 2.086 178.214 176.117 0.020 0.000 1.257 200 I CA 1.517 62.845 61.300 0.047 0.000 1.465 200 I CB -1.255 36.769 38.000 0.039 0.000 1.091 200 I HN 0.597 nan 8.210 nan 0.000 0.467 201 G N -1.246 107.565 108.800 0.019 0.000 2.192 201 G HA2 0.197 4.158 3.960 0.002 0.000 0.193 201 G HA3 0.197 4.158 3.960 0.002 0.000 0.193 201 G C 0.728 175.648 174.900 0.034 0.000 0.999 201 G CA 0.139 45.247 45.100 0.012 0.000 0.659 201 G HN 1.958 nan 8.290 nan 0.000 0.503 202 G N -0.445 108.387 108.800 0.053 0.000 2.594 202 G HA2 0.472 4.434 3.960 0.002 0.000 0.243 202 G HA3 0.472 4.434 3.960 0.002 0.000 0.243 202 G C 0.026 174.973 174.900 0.078 0.000 1.229 202 G CA 0.602 45.747 45.100 0.075 0.000 0.843 202 G HN 0.652 nan 8.290 nan 0.000 0.578 203 Q N -0.651 119.202 119.800 0.088 0.000 2.256 203 Q HA 0.515 4.856 4.340 0.002 0.000 0.257 203 Q C -0.846 175.212 176.000 0.096 0.000 0.936 203 Q CA -0.863 54.989 55.803 0.081 0.000 0.903 203 Q CB 1.932 30.716 28.738 0.077 0.000 1.263 203 Q HN 0.583 nan 8.270 nan 0.000 0.440 204 V N 2.944 122.900 119.914 0.070 0.000 2.540 204 V HA 0.492 4.614 4.120 0.002 0.000 0.302 204 V C -1.055 175.021 176.094 -0.029 0.000 1.035 204 V CA -0.522 61.807 62.300 0.047 0.000 0.873 204 V CB 1.858 33.727 31.823 0.076 0.000 0.992 204 V HN 0.970 nan 8.190 nan 0.000 0.428 205 Q N 3.816 123.552 119.800 -0.107 0.000 2.199 205 Q HA 0.741 5.083 4.340 0.002 0.000 0.232 205 Q C -1.199 174.662 176.000 -0.231 0.000 0.969 205 Q CA -0.270 55.374 55.803 -0.266 0.000 0.925 205 Q CB 1.967 30.305 28.738 -0.667 0.000 1.198 205 Q HN 0.807 nan 8.270 nan 0.000 0.494 206 V N 1.885 121.650 119.914 -0.248 0.000 2.876 206 V HA 0.738 4.859 4.120 0.002 0.000 0.312 206 V C -0.828 175.161 176.094 -0.175 0.000 1.085 206 V CA -0.396 61.804 62.300 -0.166 0.000 0.945 206 V CB 2.163 33.921 31.823 -0.108 0.000 1.017 206 V HN 0.726 nan 8.190 nan 0.000 0.428 207 V N -0.078 119.758 119.914 -0.129 0.000 3.141 207 V HA 0.718 4.839 4.120 0.002 0.000 0.312 207 V C -0.788 175.266 176.094 -0.066 0.000 1.157 207 V CA -1.074 61.164 62.300 -0.103 0.000 1.041 207 V CB 2.102 33.864 31.823 -0.101 0.000 1.071 207 V HN 0.678 nan 8.190 nan 0.000 0.441 208 D N 1.609 121.980 120.400 -0.049 0.000 2.425 208 D HA 0.487 5.129 4.640 0.002 0.000 0.247 208 D C 0.536 176.822 176.300 -0.024 0.000 1.147 208 D CA 1.054 55.035 54.000 -0.031 0.000 0.879 208 D CB 1.544 42.331 40.800 -0.022 0.000 1.179 208 D HN 0.989 nan 8.370 nan 0.000 0.456 209 G N 0.931 109.723 108.800 -0.012 0.000 2.695 209 G HA2 0.328 4.289 3.960 0.002 0.000 0.213 209 G HA3 0.328 4.289 3.960 0.002 0.000 0.213 209 G C -0.602 174.306 174.900 0.012 0.000 1.406 209 G CA -0.208 44.892 45.100 0.000 0.000 1.049 209 G HN 0.476 nan 8.290 nan 0.000 0.573 210 D N -1.781 118.637 120.400 0.031 0.000 2.886 210 D HA 0.257 4.899 4.640 0.002 0.000 0.216 210 D C -2.070 174.276 176.300 0.078 0.000 1.256 210 D CA -1.172 52.855 54.000 0.044 0.000 0.844 210 D CB 2.576 43.401 40.800 0.040 0.000 1.669 210 D HN -0.089 nan 8.370 nan 0.000 0.513 211 P HA -0.088 nan 4.420 nan 0.000 0.218 211 P C 1.670 179.134 177.300 0.273 0.000 1.148 211 P CA 0.404 63.577 63.100 0.123 0.000 0.822 211 P CB 0.382 32.115 31.700 0.055 0.000 0.784 212 L N -0.720 120.637 121.223 0.224 0.000 2.187 212 L HA -0.096 4.245 4.340 0.002 0.000 0.213 212 L C 1.947 178.910 176.870 0.154 0.000 1.100 212 L CA 1.398 56.404 54.840 0.276 0.000 0.765 212 L CB -2.077 40.063 42.059 0.134 0.000 0.904 212 L HN -0.068 nan 8.230 nan 0.000 0.437 213 A N -0.284 122.602 122.820 0.110 0.000 2.310 213 A HA 0.062 4.383 4.320 0.002 0.000 0.230 213 A C 0.580 178.157 177.584 -0.012 0.000 1.294 213 A CA -0.564 51.477 52.037 0.008 0.000 0.898 213 A CB -1.525 17.502 19.000 0.045 0.000 0.917 213 A HN 0.285 nan 8.150 nan 0.000 0.491 214 F N -1.258 118.696 119.950 0.006 0.000 2.506 214 F HA 0.361 4.889 4.527 0.002 0.000 0.351 214 F C 0.448 176.240 175.800 -0.014 0.000 1.136 214 F CA -1.008 56.989 58.000 -0.006 0.000 1.298 214 F CB 0.508 39.503 39.000 -0.008 0.000 1.145 214 F HN -0.104 nan 8.300 nan 0.000 0.593 215 K N 4.190 124.624 120.400 0.056 0.000 2.315 215 K HA 0.284 4.606 4.320 0.002 0.000 0.291 215 K C -0.614 176.007 176.600 0.035 0.000 1.074 215 K CA -0.282 55.985 56.287 -0.033 0.000 0.936 215 K CB 0.185 32.681 32.500 -0.006 0.000 1.049 215 K HN 0.702 nan 8.250 nan 0.000 0.471 216 I N 4.255 124.778 120.570 -0.079 0.000 2.372 216 I HA -0.047 4.124 4.170 0.002 0.000 0.298 216 I C 0.989 177.100 176.117 -0.011 0.000 1.137 216 I CA 0.388 61.691 61.300 0.004 0.000 1.314 216 I CB 0.749 38.688 38.000 -0.102 0.000 1.444 216 I HN 0.659 nan 8.210 nan 0.000 0.541 217 T N 1.455 116.022 114.554 0.021 0.000 3.075 217 T HA 0.086 4.437 4.350 0.002 0.000 0.251 217 T C 0.760 175.443 174.700 -0.029 0.000 0.979 217 T CA 0.299 62.392 62.100 -0.011 0.000 1.033 217 T CB 0.460 69.332 68.868 0.006 0.000 1.104 217 T HN 0.647 nan 8.240 nan 0.000 0.473 218 T N -0.781 113.764 114.554 -0.015 0.000 2.927 218 T HA 0.689 5.041 4.350 0.002 0.000 0.286 218 T C 1.437 176.111 174.700 -0.043 0.000 1.040 218 T CA 0.046 62.128 62.100 -0.029 0.000 1.010 218 T CB 1.609 70.468 68.868 -0.015 0.000 1.177 218 T HN 0.068 nan 8.240 nan 0.000 0.546 219 K N -0.080 120.292 120.400 -0.045 0.000 2.147 219 K HA 0.037 4.359 4.320 0.002 0.000 0.205 219 K C 2.087 178.668 176.600 -0.031 0.000 1.049 219 K CA 1.661 57.919 56.287 -0.048 0.000 0.936 219 K CB -1.271 31.210 32.500 -0.032 0.000 0.722 219 K HN 0.550 nan 8.250 nan 0.000 0.446 220 L N 1.766 122.974 121.223 -0.024 0.000 2.027 220 L HA -0.094 4.247 4.340 0.002 0.000 0.206 220 L C 1.831 178.686 176.870 -0.024 0.000 1.074 220 L CA 1.898 56.722 54.840 -0.027 0.000 0.745 220 L CB -0.329 41.710 42.059 -0.033 0.000 0.898 220 L HN 0.460 nan 8.230 nan 0.000 0.433 221 D N -0.758 119.643 120.400 0.002 0.000 2.116 221 D HA -0.239 4.402 4.640 0.002 0.000 0.193 221 D C 2.217 178.598 176.300 0.134 0.000 0.998 221 D CA 1.299 55.351 54.000 0.087 0.000 0.836 221 D CB -0.254 40.650 40.800 0.173 0.000 0.951 221 D HN 0.204 nan 8.370 nan 0.000 0.449 222 L N 0.531 121.776 121.223 0.037 0.000 2.012 222 L HA -0.144 4.197 4.340 0.002 0.000 0.210 222 L C 2.267 179.160 176.870 0.039 0.000 1.073 222 L CA 1.169 56.008 54.840 -0.002 0.000 0.748 222 L CB -0.658 41.332 42.059 -0.115 0.000 0.891 222 L HN 0.002 nan 8.230 nan 0.000 0.431 223 L N -1.255 119.978 121.223 0.018 0.000 2.127 223 L HA -0.209 4.132 4.340 0.002 0.000 0.211 223 L C 2.210 179.096 176.870 0.026 0.000 1.089 223 L CA 1.591 56.442 54.840 0.019 0.000 0.757 223 L CB -0.560 41.499 42.059 0.000 0.000 0.899 223 L HN 0.320 nan 8.230 nan 0.000 0.434 224 L N -1.484 119.752 121.223 0.021 0.000 2.068 224 L HA -0.058 4.284 4.340 0.002 0.000 0.204 224 L C 2.480 179.418 176.870 0.113 0.000 1.076 224 L CA 1.426 56.266 54.840 0.001 0.000 0.753 224 L CB -0.751 41.217 42.059 -0.151 0.000 0.910 224 L HN 0.342 nan 8.230 nan 0.000 0.439 225 A N 0.243 123.203 122.820 0.232 0.000 1.869 225 A HA -0.340 3.981 4.320 0.002 0.000 0.218 225 A C 2.016 179.688 177.584 0.147 0.000 1.203 225 A CA 2.377 54.572 52.037 0.264 0.000 0.638 225 A CB -0.836 18.280 19.000 0.195 0.000 0.831 225 A HN 0.656 nan 8.150 nan 0.000 0.450 226 Q N -0.762 119.104 119.800 0.110 0.000 2.077 226 Q HA -0.188 4.153 4.340 0.002 0.000 0.206 226 Q C 2.399 178.439 176.000 0.067 0.000 0.989 226 Q CA 1.724 57.578 55.803 0.085 0.000 0.853 226 Q CB -0.513 28.270 28.738 0.075 0.000 0.907 226 Q HN 0.706 nan 8.270 nan 0.000 0.418 227 A N 0.633 123.487 122.820 0.057 0.000 1.978 227 A HA -0.169 4.152 4.320 0.002 0.000 0.220 227 A C 2.023 179.634 177.584 0.045 0.000 1.170 227 A CA 1.185 53.246 52.037 0.039 0.000 0.636 227 A CB -0.560 18.452 19.000 0.021 0.000 0.810 227 A HN 0.313 nan 8.150 nan 0.000 0.448 228 I N -1.005 119.606 120.570 0.068 0.000 2.141 228 I HA -0.161 4.010 4.170 0.002 0.000 0.236 228 I C 2.308 178.463 176.117 0.064 0.000 1.071 228 I CA 0.966 62.312 61.300 0.076 0.000 1.345 228 I CB -0.456 37.621 38.000 0.129 0.000 1.066 228 I HN 0.114 nan 8.210 nan 0.000 0.406 229 V N 1.675 121.631 119.914 0.070 0.000 2.453 229 V HA -0.264 3.858 4.120 0.002 0.000 0.252 229 V C 2.182 178.301 176.094 0.042 0.000 1.068 229 V CA 2.273 64.606 62.300 0.055 0.000 1.070 229 V CB -0.920 30.938 31.823 0.059 0.000 0.664 229 V HN 0.555 nan 8.190 nan 0.000 0.461 230 R N -0.040 120.484 120.500 0.041 0.000 2.472 230 R HA 0.307 4.649 4.340 0.002 0.000 0.279 230 R C 0.989 177.305 176.300 0.027 0.000 0.953 230 R CA 0.396 56.515 56.100 0.031 0.000 1.088 230 R CB -0.064 30.255 30.300 0.032 0.000 1.197 230 R HN 0.327 nan 8.270 nan 0.000 0.536 231 G N 0.000 108.817 108.800 0.029 0.000 5.446 231 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 231 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 231 G CA 0.000 45.114 45.100 0.023 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925