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_B 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 SYQRGSLXXX 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 0.000 176.615 176.600 0.025 0.000 1.382 7 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 7 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 8 V N 2.184 122.137 119.914 0.066 0.000 2.525 8 V HA 0.484 4.604 4.120 0.000 0.000 0.299 8 V C -0.602 175.531 176.094 0.065 0.000 1.034 8 V CA -0.735 61.631 62.300 0.111 0.000 0.863 8 V CB 1.654 33.561 31.823 0.140 0.000 0.999 8 V HN 0.431 nan 8.190 nan 0.000 0.423 9 V N 3.564 123.518 119.914 0.068 0.000 2.540 9 V HA 0.846 4.966 4.120 0.000 0.000 0.302 9 V C 0.283 176.405 176.094 0.046 0.000 1.035 9 V CA -0.531 61.792 62.300 0.039 0.000 0.873 9 V CB 1.977 33.813 31.823 0.021 0.000 0.992 9 V HN 0.998 nan 8.190 nan 0.000 0.428 10 A N 5.816 128.651 122.820 0.025 0.000 2.305 10 A HA 0.874 5.194 4.320 0.000 0.000 0.322 10 A C -0.631 176.967 177.584 0.023 0.000 1.187 10 A CA -0.503 51.553 52.037 0.032 0.000 0.825 10 A CB 0.548 19.555 19.000 0.013 0.000 1.164 10 A HN 0.779 nan 8.150 nan 0.000 0.498 11 I N 2.734 123.325 120.570 0.036 0.000 2.330 11 I HA 0.292 4.462 4.170 0.000 0.000 0.289 11 I C -0.741 175.393 176.117 0.028 0.000 1.001 11 I CA -0.661 60.646 61.300 0.011 0.000 1.193 11 I CB 1.804 39.797 38.000 -0.012 0.000 1.345 11 I HN 0.271 nan 8.210 nan 0.000 0.461 12 V N 8.666 128.583 119.914 0.005 0.000 2.294 12 V HA 0.291 4.411 4.120 0.000 0.000 0.272 12 V C -2.094 173.975 176.094 -0.041 0.000 1.027 12 V CA -1.641 60.654 62.300 -0.009 0.000 0.823 12 V CB 0.778 32.590 31.823 -0.019 0.000 1.030 12 V HN 0.558 nan 8.190 nan 0.000 0.457 13 P HA 0.254 nan 4.420 nan 0.000 0.279 13 P C 0.511 177.780 177.300 -0.050 0.000 1.239 13 P CA -0.349 62.732 63.100 -0.033 0.000 0.789 13 P CB 1.832 33.523 31.700 -0.016 0.000 0.933 14 A N 2.559 125.359 122.820 -0.033 0.000 2.172 14 A HA 0.229 4.549 4.320 0.000 0.000 0.216 14 A C 1.164 178.745 177.584 -0.005 0.000 1.154 14 A CA 1.326 53.340 52.037 -0.038 0.000 0.701 14 A CB -0.654 18.383 19.000 0.063 0.000 0.789 14 A HN 0.699 nan 8.150 nan 0.000 0.465 27 K N 1.187 121.648 120.400 0.101 0.000 2.032 27 K HA 0.156 4.477 4.320 0.000 0.000 0.218 27 K C 1.389 178.050 176.600 0.103 0.000 1.054 27 K CA 1.962 58.293 56.287 0.072 0.000 0.941 27 K CB -1.830 30.678 32.500 0.015 0.000 0.720 27 K HN 0.614 nan 8.250 nan 0.000 0.449 28 A N -1.109 121.732 122.820 0.035 0.000 2.475 28 A HA 0.566 4.887 4.320 0.000 0.000 0.293 28 A C 0.287 177.816 177.584 -0.092 0.000 1.252 28 A CA 0.372 52.362 52.037 -0.079 0.000 0.920 28 A CB -0.894 17.997 19.000 -0.182 0.000 1.125 28 A HN 0.920 nan 8.150 nan 0.000 0.528 29 F N -0.822 119.161 119.950 0.054 0.000 0.996 29 F HA -0.137 4.391 4.527 0.002 0.000 0.309 29 F C 0.304 176.160 175.800 0.093 0.000 0.520 29 F CA -0.499 57.534 58.000 0.054 0.000 2.723 29 F CB -1.212 37.816 39.000 0.046 0.000 3.649 29 F HN 0.631 nan 8.300 nan 0.000 0.201 30 Y N 2.945 123.339 120.300 0.157 0.000 2.314 30 Y HA 0.455 5.005 4.550 0.000 0.000 0.334 30 Y C 0.545 176.486 175.900 0.068 0.000 1.266 30 Y CA -0.174 57.982 58.100 0.093 0.000 1.391 30 Y CB 0.761 39.257 38.460 0.060 0.000 1.306 30 Y HN 0.061 nan 8.280 nan 0.000 0.558 31 Q N 3.228 122.616 119.800 -0.685 0.000 2.259 31 Q HA 0.483 4.823 4.340 0.000 0.000 0.249 31 Q C -2.034 173.766 176.000 -0.334 0.000 0.914 31 Q CA -0.544 54.996 55.803 -0.439 0.000 0.904 31 Q CB 1.267 29.729 28.738 -0.459 0.000 1.213 31 Q HN 0.627 nan 8.270 nan 0.000 0.428 32 L N 2.760 123.901 121.223 -0.137 0.000 2.620 32 L HA 0.397 4.737 4.340 0.000 0.000 0.261 32 L C -0.934 175.914 176.870 -0.037 0.000 0.978 32 L CA 1.403 56.209 54.840 -0.056 0.000 0.897 32 L CB 1.018 43.076 42.059 -0.001 0.000 1.207 32 L HN 0.876 nan 8.230 nan 0.000 0.425 33 D N 2.536 122.915 120.400 -0.034 0.000 2.697 33 D HA 0.197 4.837 4.640 0.000 0.000 0.235 33 D C 1.341 177.627 176.300 -0.022 0.000 1.167 33 D CA 1.333 55.321 54.000 -0.020 0.000 0.656 33 D CB -1.952 38.846 40.800 -0.003 0.000 1.025 33 D HN 2.449 nan 8.370 nan 0.000 0.419 34 G N -1.362 107.417 108.800 -0.035 0.000 2.137 34 G HA2 -0.030 3.931 3.960 0.000 0.000 0.237 34 G HA3 -0.030 3.931 3.960 0.000 0.000 0.237 34 G C 0.077 174.965 174.900 -0.020 0.000 1.002 34 G CA 0.885 45.969 45.100 -0.026 0.000 0.702 34 G HN 1.539 nan 8.290 nan 0.000 0.515 35 Q N -0.282 119.502 119.800 -0.027 0.000 2.352 35 Q HA 0.439 4.780 4.340 0.000 0.000 0.270 35 Q C 0.215 176.202 176.000 -0.022 0.000 1.006 35 Q CA -0.222 55.572 55.803 -0.016 0.000 0.880 35 Q CB 1.841 30.573 28.738 -0.011 0.000 1.392 35 Q HN 0.580 nan 8.270 nan 0.000 0.401 36 T N -1.147 113.408 114.554 0.001 0.000 2.900 36 T HA 0.209 4.559 4.350 0.000 0.000 0.307 36 T C 1.494 176.181 174.700 -0.022 0.000 1.065 36 T CA -0.383 61.726 62.100 0.014 0.000 1.105 36 T CB 0.471 69.392 68.868 0.089 0.000 0.979 36 T HN 0.589 nan 8.240 nan 0.000 0.544 37 L N 1.949 123.161 121.223 -0.019 0.000 2.043 37 L HA -0.056 4.284 4.340 0.000 0.000 0.212 37 L C 2.660 179.470 176.870 -0.100 0.000 1.075 37 L CA 1.452 56.263 54.840 -0.048 0.000 0.752 37 L CB -0.658 41.382 42.059 -0.032 0.000 0.891 37 L HN 0.730 nan 8.230 nan 0.000 0.432 38 I N -0.303 120.163 120.570 -0.173 0.000 2.394 38 I HA -0.257 3.913 4.170 0.000 0.000 0.251 38 I C 2.387 178.420 176.117 -0.139 0.000 1.136 38 I CA 1.202 62.368 61.300 -0.223 0.000 1.425 38 I CB 0.084 37.818 38.000 -0.443 0.000 1.079 38 I HN 0.332 nan 8.210 nan 0.000 0.425 39 E N 0.498 120.638 120.200 -0.100 0.000 2.077 39 E HA -0.255 4.095 4.350 0.000 0.000 0.193 39 E C 2.286 178.868 176.600 -0.030 0.000 0.989 39 E CA 1.209 57.582 56.400 -0.045 0.000 0.800 39 E CB 0.036 29.726 29.700 -0.016 0.000 0.746 39 E HN 0.465 nan 8.360 nan 0.000 0.452 40 R N 0.018 120.498 120.500 -0.033 0.000 2.075 40 R HA -0.067 4.273 4.340 0.000 0.000 0.232 40 R C 2.321 178.618 176.300 -0.006 0.000 1.126 40 R CA 1.055 57.143 56.100 -0.020 0.000 0.963 40 R CB -0.211 30.074 30.300 -0.025 0.000 0.858 40 R HN 0.094 nan 8.270 nan 0.000 0.435 41 A N 0.588 123.403 122.820 -0.007 0.000 1.877 41 A HA -0.114 4.206 4.320 0.000 0.000 0.216 41 A C 2.326 179.958 177.584 0.080 0.000 1.186 41 A CA 1.335 53.414 52.037 0.070 0.000 0.620 41 A CB -0.590 18.418 19.000 0.012 0.000 0.822 41 A HN 0.119 nan 8.150 nan 0.000 0.443 42 V N 0.716 120.643 119.914 0.022 0.000 2.343 42 V HA -0.256 3.864 4.120 0.000 0.000 0.247 42 V C 2.185 178.277 176.094 -0.002 0.000 1.051 42 V CA 2.369 64.672 62.300 0.006 0.000 1.036 42 V CB -0.766 31.045 31.823 -0.020 0.000 0.654 42 V HN 0.521 nan 8.190 nan 0.000 0.451 43 D N 0.530 120.928 120.400 -0.003 0.000 2.117 43 D HA -0.113 4.527 4.640 0.000 0.000 0.197 43 D C 2.219 178.513 176.300 -0.011 0.000 0.987 43 D CA 1.633 55.630 54.000 -0.005 0.000 0.829 43 D CB -0.654 40.145 40.800 -0.003 0.000 0.961 43 D HN 0.477 nan 8.370 nan 0.000 0.460 44 G N 0.807 109.602 108.800 -0.009 0.000 2.450 44 G HA2 -0.211 3.750 3.960 0.000 0.000 0.220 44 G HA3 -0.211 3.750 3.960 0.000 0.000 0.220 44 G C 1.802 176.666 174.900 -0.059 0.000 1.130 44 G CA 0.367 45.452 45.100 -0.025 0.000 0.760 44 G HN 0.241 nan 8.290 nan 0.000 0.557 45 L N -0.448 120.737 121.223 -0.063 0.000 2.023 45 L HA 0.067 4.407 4.340 0.000 0.000 0.205 45 L C 2.898 179.738 176.870 -0.050 0.000 1.073 45 L CA 0.570 55.358 54.840 -0.087 0.000 0.745 45 L CB -0.413 41.603 42.059 -0.073 0.000 0.900 45 L HN 0.170 nan 8.230 nan 0.000 0.435 46 L N -0.332 120.874 121.223 -0.028 0.000 2.083 46 L HA -0.222 4.118 4.340 0.000 0.000 0.209 46 L C 1.872 178.733 176.870 -0.014 0.000 1.083 46 L CA 0.992 55.823 54.840 -0.015 0.000 0.752 46 L CB -0.524 41.532 42.059 -0.004 0.000 0.899 46 L HN 0.288 nan 8.230 nan 0.000 0.433 47 D N -1.020 119.369 120.400 -0.017 0.000 2.347 47 D HA -0.091 4.549 4.640 0.000 0.000 0.213 47 D C 2.327 178.615 176.300 -0.020 0.000 0.985 47 D CA 1.114 55.106 54.000 -0.014 0.000 0.879 47 D CB -0.031 40.762 40.800 -0.012 0.000 0.919 47 D HN 0.309 nan 8.370 nan 0.000 0.526 48 S N 0.000 115.681 115.700 -0.032 0.000 2.402 48 S HA -0.121 4.349 4.470 0.000 0.000 0.233 48 S C 2.052 176.638 174.600 -0.023 0.000 1.030 48 S CA 1.541 59.720 58.200 -0.036 0.000 1.003 48 S CB -0.587 62.580 63.200 -0.055 0.000 0.813 48 S HN 0.358 nan 8.310 nan 0.000 0.477 49 G N -0.204 108.586 108.800 -0.016 0.000 2.199 49 G HA2 -0.323 3.637 3.960 0.000 0.000 0.254 49 G HA3 -0.323 3.637 3.960 0.000 0.000 0.254 49 G C 0.784 175.683 174.900 -0.003 0.000 0.982 49 G CA 0.692 45.788 45.100 -0.007 0.000 0.632 49 G HN 1.593 nan 8.290 nan 0.000 0.529 50 V N -2.340 117.569 119.914 -0.008 0.000 3.643 50 V HA 0.632 4.752 4.120 0.000 0.000 0.280 50 V C 0.870 176.970 176.094 0.011 0.000 1.351 50 V CA 0.243 62.544 62.300 0.002 0.000 1.073 50 V CB 0.918 32.737 31.823 -0.007 0.000 0.863 50 V HN 0.397 nan 8.190 nan 0.000 0.436 51 V N 2.636 122.550 119.914 0.000 0.000 2.333 51 V HA 0.372 4.492 4.120 0.000 0.000 0.274 51 V C 0.674 176.773 176.094 0.009 0.000 1.028 51 V CA -0.198 62.104 62.300 0.004 0.000 0.851 51 V CB 1.119 32.932 31.823 -0.016 0.000 1.000 51 V HN 0.368 nan 8.190 nan 0.000 0.456 52 D N 2.700 123.111 120.400 0.019 0.000 2.162 52 D HA 0.011 4.651 4.640 0.000 0.000 0.203 52 D C 0.569 176.876 176.300 0.012 0.000 0.967 52 D CA 1.140 55.151 54.000 0.018 0.000 0.840 52 D CB 0.474 41.287 40.800 0.021 0.000 0.972 52 D HN 0.574 nan 8.370 nan 0.000 0.482 53 T N 0.155 114.712 114.554 0.004 0.000 2.956 53 T HA 0.407 4.757 4.350 0.000 0.000 0.312 53 T C -0.638 174.048 174.700 -0.024 0.000 1.151 53 T CA -0.666 61.426 62.100 -0.014 0.000 1.024 53 T CB 3.105 71.965 68.868 -0.013 0.000 1.140 53 T HN -0.318 nan 8.240 nan 0.000 0.473 54 V N 2.775 122.659 119.914 -0.050 0.000 2.409 54 V HA 0.475 4.595 4.120 0.000 0.000 0.291 54 V C -0.116 175.933 176.094 -0.075 0.000 1.020 54 V CA -0.778 61.493 62.300 -0.048 0.000 0.848 54 V CB 1.655 33.452 31.823 -0.045 0.000 0.990 54 V HN 0.769 nan 8.190 nan 0.000 0.430 55 V N 5.750 125.632 119.914 -0.053 0.000 2.465 55 V HA 0.357 4.477 4.120 0.000 0.000 0.279 55 V C 0.159 176.224 176.094 -0.047 0.000 1.045 55 V CA -0.529 61.736 62.300 -0.059 0.000 0.938 55 V CB 1.708 33.504 31.823 -0.045 0.000 0.986 55 V HN 0.597 nan 8.190 nan 0.000 0.467 56 V N 4.417 124.301 119.914 -0.050 0.000 2.432 56 V HA 0.670 4.791 4.120 0.000 0.000 0.275 56 V C 0.493 176.573 176.094 -0.022 0.000 1.043 56 V CA -0.216 62.060 62.300 -0.040 0.000 0.925 56 V CB 1.471 33.270 31.823 -0.039 0.000 0.985 56 V HN 1.005 nan 8.190 nan 0.000 0.466 57 A N 5.673 128.481 122.820 -0.021 0.000 2.285 57 A HA 0.795 5.115 4.320 0.000 0.000 0.310 57 A C -0.620 176.970 177.584 0.010 0.000 1.266 57 A CA -0.487 51.543 52.037 -0.011 0.000 0.832 57 A CB 1.331 20.315 19.000 -0.027 0.000 1.163 57 A HN 1.273 nan 8.150 nan 0.000 0.499 58 V N 0.757 120.690 119.914 0.032 0.000 2.735 58 V HA 0.856 4.976 4.120 0.000 0.000 0.310 58 V C -2.966 173.159 176.094 0.052 0.000 1.061 58 V CA -2.537 59.803 62.300 0.067 0.000 0.913 58 V CB 2.104 33.999 31.823 0.120 0.000 1.005 58 V HN 0.642 nan 8.190 nan 0.000 0.428 59 P HA 0.208 nan 4.420 nan 0.000 0.269 59 P C 0.939 178.260 177.300 0.034 0.000 1.215 59 P CA 0.671 63.794 63.100 0.038 0.000 0.780 59 P CB 1.230 32.953 31.700 0.038 0.000 0.898 60 A N 2.809 125.643 122.820 0.022 0.000 1.894 60 A HA -0.354 3.966 4.320 0.000 0.000 0.220 60 A C 2.222 179.813 177.584 0.011 0.000 1.237 60 A CA 3.393 55.440 52.037 0.016 0.000 0.660 60 A CB -2.287 16.720 19.000 0.011 0.000 0.835 60 A HN 0.619 nan 8.150 nan 0.000 0.461 61 D N -1.488 118.917 120.400 0.008 0.000 2.280 61 D HA -0.024 4.616 4.640 0.000 0.000 0.206 61 D C 1.780 178.069 176.300 -0.018 0.000 0.988 61 D CA 2.770 56.768 54.000 -0.004 0.000 0.886 61 D CB -0.723 40.076 40.800 -0.003 0.000 0.914 61 D HN 0.973 nan 8.370 nan 0.000 0.473 62 R N -1.298 119.200 120.500 -0.004 0.000 2.652 62 R HA 0.669 5.009 4.340 0.000 0.000 0.372 62 R C 2.128 178.425 176.300 -0.006 0.000 1.104 62 R CA 1.155 57.234 56.100 -0.036 0.000 1.072 62 R CB -1.338 28.958 30.300 -0.006 0.000 1.367 62 R HN 0.591 nan 8.270 nan 0.000 0.577 63 T N -1.506 113.051 114.554 0.006 0.000 2.942 63 T HA 0.050 4.400 4.350 0.000 0.000 0.265 63 T C 1.996 176.703 174.700 0.011 0.000 1.062 63 T CA 1.920 64.035 62.100 0.024 0.000 1.139 63 T CB -0.329 68.551 68.868 0.021 0.000 0.883 63 T HN 0.550 nan 8.240 nan 0.000 0.468 64 D N 1.016 121.406 120.400 -0.017 0.000 2.084 64 D HA 0.125 4.765 4.640 0.000 0.000 0.196 64 D C 2.308 178.586 176.300 -0.037 0.000 0.985 64 D CA 2.304 56.291 54.000 -0.022 0.000 0.826 64 D CB -1.133 39.648 40.800 -0.032 0.000 0.978 64 D HN 0.671 nan 8.370 nan 0.000 0.456 65 E N 0.063 120.202 120.200 -0.102 0.000 2.110 65 E HA 0.173 4.524 4.350 0.000 0.000 0.193 65 E C 2.454 179.030 176.600 -0.040 0.000 0.988 65 E CA 1.812 58.111 56.400 -0.168 0.000 0.804 65 E CB -0.929 28.509 29.700 -0.436 0.000 0.745 65 E HN 0.901 nan 8.360 nan 0.000 0.458 66 A N 0.407 123.262 122.820 0.058 0.000 1.969 66 A HA 0.156 4.477 4.320 0.000 0.000 0.218 66 A C 2.656 180.331 177.584 0.152 0.000 1.169 66 A CA 2.677 54.879 52.037 0.274 0.000 0.635 66 A CB -0.617 18.555 19.000 0.287 0.000 0.810 66 A HN 0.661 nan 8.150 nan 0.000 0.445 67 R N -1.688 118.862 120.500 0.084 0.000 2.062 67 R HA 0.069 4.409 4.340 0.000 0.000 0.226 67 R C 2.566 178.902 176.300 0.060 0.000 1.125 67 R CA 2.164 58.303 56.100 0.066 0.000 0.966 67 R CB -1.763 28.563 30.300 0.044 0.000 0.861 67 R HN 0.797 nan 8.270 nan 0.000 0.433 68 Q N 0.086 119.913 119.800 0.045 0.000 2.077 68 Q HA 0.045 4.386 4.340 0.000 0.000 0.206 68 Q C 2.656 178.689 176.000 0.055 0.000 0.989 68 Q CA 3.427 59.253 55.803 0.037 0.000 0.853 68 Q CB -1.478 27.270 28.738 0.016 0.000 0.907 68 Q HN 1.083 nan 8.270 nan 0.000 0.418 69 I N -0.394 120.228 120.570 0.086 0.000 2.201 69 I HA 0.460 4.630 4.170 0.000 0.000 0.233 69 I C 2.752 178.922 176.117 0.089 0.000 1.067 69 I CA 1.961 63.324 61.300 0.105 0.000 1.354 69 I CB -1.342 36.773 38.000 0.192 0.000 1.108 69 I HN 1.008 nan 8.210 nan 0.000 0.411 70 L N 1.559 122.844 121.223 0.103 0.000 2.718 70 L HA 0.678 5.018 4.340 0.000 0.000 0.242 70 L C 1.750 178.660 176.870 0.067 0.000 1.203 70 L CA 0.664 55.543 54.840 0.066 0.000 1.011 70 L CB -2.077 40.010 42.059 0.045 0.000 1.250 70 L HN 0.895 nan 8.230 nan 0.000 0.437 71 G N -0.197 108.650 108.800 0.078 0.000 2.899 71 G HA2 0.132 4.092 3.960 0.000 0.000 0.258 71 G HA3 0.132 4.092 3.960 0.000 0.000 0.258 71 G C 0.572 175.563 174.900 0.153 0.000 0.765 71 G CA 0.380 45.537 45.100 0.095 0.000 2.018 71 G HN 1.042 nan 8.290 nan 0.000 0.587 72 H N -0.771 118.310 119.070 0.019 0.000 3.115 72 H HA -0.224 4.333 4.556 0.001 0.000 0.298 72 H C 1.540 176.874 175.328 0.010 0.000 0.859 72 H CA 1.721 57.776 56.048 0.013 0.000 0.932 72 H CB -0.946 28.823 29.762 0.012 0.000 1.548 72 H HN 1.517 nan 8.280 nan 0.000 0.323 73 R N 0.222 120.881 120.500 0.266 0.000 1.804 73 R HA -0.157 4.184 4.340 0.000 0.000 0.082 73 R C 1.022 177.312 176.300 -0.015 0.000 0.945 73 R CA 3.584 59.759 56.100 0.125 0.000 1.841 73 R CB -1.786 28.553 30.300 0.066 0.000 0.352 73 R HN 2.215 nan 8.270 nan 0.000 0.703 74 A N -0.444 122.262 122.820 -0.191 0.000 2.556 74 A HA 0.808 5.128 4.320 0.000 0.000 0.294 74 A C 0.119 177.399 177.584 -0.507 0.000 1.091 74 A CA -0.079 51.748 52.037 -0.351 0.000 0.704 74 A CB 1.225 20.139 19.000 -0.145 0.000 1.300 74 A HN 1.032 nan 8.150 nan 0.000 0.406 75 M N 0.942 120.284 119.600 -0.431 0.000 2.245 75 M HA 0.278 4.758 4.480 0.000 0.000 0.344 75 M C -0.890 175.349 176.300 -0.101 0.000 1.170 75 M CA 0.644 55.812 55.300 -0.219 0.000 1.135 75 M CB -0.050 32.469 32.600 -0.136 0.000 1.574 75 M HN 0.480 nan 8.290 nan 0.000 0.452 76 I N 2.809 123.355 120.570 -0.040 0.000 2.474 76 I HA 0.491 4.661 4.170 0.000 0.000 0.294 76 I C -0.476 175.640 176.117 -0.002 0.000 1.005 76 I CA -0.620 60.674 61.300 -0.009 0.000 1.113 76 I CB 2.012 40.025 38.000 0.022 0.000 1.289 76 I HN 0.510 nan 8.210 nan 0.000 0.436 77 V N 3.025 122.937 119.914 -0.003 0.000 2.735 77 V HA 1.041 5.161 4.120 0.000 0.000 0.310 77 V C -0.734 175.366 176.094 0.009 0.000 1.061 77 V CA -0.556 61.744 62.300 0.000 0.000 0.913 77 V CB 1.571 33.387 31.823 -0.011 0.000 1.005 77 V HN 0.944 nan 8.190 nan 0.000 0.428 78 A N 2.734 125.562 122.820 0.012 0.000 2.488 78 A HA 1.059 5.380 4.320 0.000 0.000 0.298 78 A C -0.132 177.459 177.584 0.012 0.000 1.044 78 A CA -0.050 51.998 52.037 0.018 0.000 0.693 78 A CB 1.609 20.625 19.000 0.026 0.000 1.272 78 A HN 2.480 nan 8.150 nan 0.000 0.402 79 G N -0.152 108.655 108.800 0.011 0.000 2.556 79 G HA2 0.622 4.583 3.960 0.000 0.000 0.294 79 G HA3 0.622 4.583 3.960 0.000 0.000 0.294 79 G C -0.037 174.871 174.900 0.013 0.000 1.516 79 G CA 0.401 45.509 45.100 0.014 0.000 0.824 79 G HN 1.395 nan 8.290 nan 0.000 0.535 80 G N -0.320 108.488 108.800 0.014 0.000 3.229 80 G HA2 0.504 4.464 3.960 0.000 0.000 0.165 80 G HA3 0.504 4.464 3.960 0.000 0.000 0.165 80 G C 0.885 175.796 174.900 0.018 0.000 1.753 80 G CA 1.126 46.235 45.100 0.015 0.000 1.054 80 G HN 1.093 nan 8.290 nan 0.000 0.544 81 S N -0.903 114.808 115.700 0.019 0.000 3.325 81 S HA 0.211 4.681 4.470 0.000 0.000 0.254 81 S C 1.251 175.864 174.600 0.022 0.000 1.084 81 S CA 0.302 58.514 58.200 0.019 0.000 0.786 81 S CB -0.802 62.407 63.200 0.015 0.000 0.849 81 S HN 0.947 nan 8.310 nan 0.000 0.483 82 N N 1.710 120.424 118.700 0.023 0.000 2.371 82 N HA 0.245 4.985 4.740 0.000 0.000 0.243 82 N C 0.875 176.406 175.510 0.034 0.000 1.287 82 N CA 0.459 53.525 53.050 0.027 0.000 0.911 82 N CB -0.174 38.330 38.487 0.028 0.000 1.142 82 N HN 0.421 nan 8.380 nan 0.000 0.451 83 R N -0.917 119.605 120.500 0.037 0.000 2.083 83 R HA -0.171 4.169 4.340 0.000 0.000 0.237 83 R C 2.529 178.870 176.300 0.068 0.000 1.137 83 R CA 2.691 58.817 56.100 0.044 0.000 0.951 83 R CB -0.760 29.566 30.300 0.044 0.000 0.851 83 R HN 0.866 nan 8.270 nan 0.000 0.434 84 T N -1.304 113.312 114.554 0.103 0.000 2.867 84 T HA -0.106 4.244 4.350 0.000 0.000 0.268 84 T C 1.337 176.122 174.700 0.141 0.000 1.057 84 T CA 1.424 63.648 62.100 0.206 0.000 1.136 84 T CB -0.275 68.716 68.868 0.206 0.000 0.874 84 T HN 0.209 nan 8.240 nan 0.000 0.466 85 D N 1.933 122.378 120.400 0.075 0.000 2.092 85 D HA -0.109 4.531 4.640 0.000 0.000 0.193 85 D C 2.613 178.921 176.300 0.014 0.000 0.994 85 D CA 2.361 56.387 54.000 0.044 0.000 0.828 85 D CB -0.860 39.959 40.800 0.030 0.000 0.963 85 D HN 0.718 nan 8.370 nan 0.000 0.450 86 T N -1.266 113.293 114.554 0.009 0.000 2.857 86 T HA -0.071 4.279 4.350 0.000 0.000 0.266 86 T C 2.171 176.839 174.700 -0.052 0.000 1.048 86 T CA 1.023 63.116 62.100 -0.011 0.000 1.139 86 T CB -0.627 68.243 68.868 0.002 0.000 0.874 86 T HN -0.031 nan 8.240 nan 0.000 0.455 87 V N 2.535 122.400 119.914 -0.081 0.000 2.343 87 V HA -0.162 3.958 4.120 0.000 0.000 0.247 87 V C 2.970 178.883 176.094 -0.302 0.000 1.051 87 V CA 1.851 64.022 62.300 -0.216 0.000 1.036 87 V CB -0.870 30.758 31.823 -0.324 0.000 0.654 87 V HN 0.541 nan 8.190 nan 0.000 0.451 88 N N 0.005 118.581 118.700 -0.207 0.000 2.043 88 N HA -0.158 4.582 4.740 0.000 0.000 0.193 88 N C 1.785 177.240 175.510 -0.092 0.000 1.037 88 N CA 1.599 54.568 53.050 -0.135 0.000 0.851 88 N CB -0.355 38.141 38.487 0.016 0.000 1.027 88 N HN 0.352 nan 8.380 nan 0.000 0.422 89 L N 1.471 122.659 121.223 -0.058 0.000 1.989 89 L HA -0.107 4.233 4.340 0.000 0.000 0.211 89 L C 2.256 179.095 176.870 -0.052 0.000 1.071 89 L CA 2.009 56.825 54.840 -0.039 0.000 0.749 89 L CB -1.194 40.851 42.059 -0.022 0.000 0.890 89 L HN 0.157 nan 8.230 nan 0.000 0.431 90 A N -0.788 121.991 122.820 -0.068 0.000 1.917 90 A HA -0.239 4.081 4.320 0.000 0.000 0.219 90 A C 2.197 179.732 177.584 -0.081 0.000 1.182 90 A CA 2.095 54.090 52.037 -0.070 0.000 0.633 90 A CB -1.009 17.944 19.000 -0.078 0.000 0.819 90 A HN 0.445 nan 8.150 nan 0.000 0.448 91 L N -0.462 120.687 121.223 -0.123 0.000 2.042 91 L HA -0.146 4.194 4.340 0.000 0.000 0.210 91 L C 2.701 179.534 176.870 -0.063 0.000 1.076 91 L CA 2.456 57.227 54.840 -0.114 0.000 0.749 91 L CB -1.605 40.349 42.059 -0.174 0.000 0.893 91 L HN 0.407 nan 8.230 nan 0.000 0.432 92 T N -1.211 113.312 114.554 -0.051 0.000 2.759 92 T HA -0.145 4.205 4.350 0.000 0.000 0.269 92 T C 1.984 176.670 174.700 -0.023 0.000 1.042 92 T CA 1.457 63.540 62.100 -0.029 0.000 1.140 92 T CB -0.012 68.843 68.868 -0.021 0.000 0.864 92 T HN 0.122 nan 8.240 nan 0.000 0.455 93 V N 1.265 121.163 119.914 -0.027 0.000 2.346 93 V HA -0.044 4.076 4.120 0.000 0.000 0.244 93 V C 2.369 178.452 176.094 -0.019 0.000 1.037 93 V CA 0.918 63.206 62.300 -0.019 0.000 1.029 93 V CB -0.499 31.312 31.823 -0.019 0.000 0.663 93 V HN 0.345 nan 8.190 nan 0.000 0.454 94 L N -0.067 121.141 121.223 -0.025 0.000 2.263 94 L HA -0.101 4.239 4.340 0.000 0.000 0.216 94 L C 1.517 178.377 176.870 -0.017 0.000 1.111 94 L CA 1.189 56.017 54.840 -0.020 0.000 0.773 94 L CB -1.683 40.362 42.059 -0.022 0.000 0.906 94 L HN 0.515 nan 8.230 nan 0.000 0.439 95 S N -2.107 113.582 115.700 -0.018 0.000 3.583 95 S HA -0.199 4.271 4.470 0.000 0.000 0.629 95 S C 1.063 175.656 174.600 -0.013 0.000 2.549 95 S CA 1.037 59.229 58.200 -0.013 0.000 3.665 95 S CB -1.411 61.783 63.200 -0.010 0.000 0.265 95 S HN 0.509 nan 8.310 nan 0.000 1.206 96 G N -0.943 107.851 108.800 -0.011 0.000 2.639 96 G HA2 0.458 4.418 3.960 0.000 0.000 0.201 96 G HA3 0.458 4.418 3.960 0.000 0.000 0.201 96 G C 1.394 176.286 174.900 -0.013 0.000 1.260 96 G CA 1.110 46.203 45.100 -0.012 0.000 0.749 96 G HN 1.220 nan 8.290 nan 0.000 0.611 97 T N 1.390 115.938 114.554 -0.010 0.000 2.565 97 T HA 0.044 4.394 4.350 0.000 0.000 0.265 97 T C 2.126 176.819 174.700 -0.013 0.000 1.082 97 T CA 3.269 65.363 62.100 -0.010 0.000 1.173 97 T CB -0.694 68.170 68.868 -0.007 0.000 0.864 97 T HN 0.927 nan 8.240 nan 0.000 0.425 98 A N 0.920 123.733 122.820 -0.011 0.000 2.476 98 A HA 0.441 4.761 4.320 0.000 0.000 0.263 98 A C 0.620 178.194 177.584 -0.018 0.000 1.342 98 A CA 0.149 52.178 52.037 -0.012 0.000 0.926 98 A CB -0.430 18.567 19.000 -0.006 0.000 1.019 98 A HN 0.720 nan 8.150 nan 0.000 0.515 99 E N 2.002 122.188 120.200 -0.022 0.000 2.417 99 E HA 0.181 4.531 4.350 0.000 0.000 0.261 99 E C -2.161 174.413 176.600 -0.043 0.000 1.000 99 E CA -1.484 54.899 56.400 -0.028 0.000 0.919 99 E CB 0.685 30.369 29.700 -0.027 0.000 0.955 99 E HN 0.275 nan 8.360 nan 0.000 0.455 100 P HA 0.055 nan 4.420 nan 0.000 0.276 100 P C 0.061 177.284 177.300 -0.128 0.000 1.252 100 P CA -0.180 62.883 63.100 -0.061 0.000 0.802 100 P CB 0.834 32.523 31.700 -0.019 0.000 1.035 101 E N -0.349 119.702 120.200 -0.247 0.000 2.046 101 E HA -0.046 4.304 4.350 0.000 0.000 0.190 101 E C -0.313 175.899 176.600 -0.647 0.000 0.982 101 E CA 0.933 56.994 56.400 -0.564 0.000 0.800 101 E CB 0.016 29.197 29.700 -0.865 0.000 0.756 101 E HN 0.347 nan 8.360 nan 0.000 0.449 102 F N -0.458 119.513 119.950 0.034 0.000 2.577 102 F HA 0.458 4.986 4.527 0.002 0.000 0.318 102 F C -0.518 175.317 175.800 0.059 0.000 1.065 102 F CA -1.109 56.921 58.000 0.052 0.000 0.929 102 F CB 1.903 40.924 39.000 0.034 0.000 1.237 102 F HN -0.360 nan 8.300 nan 0.000 0.468 103 V N 3.746 123.843 119.914 0.304 0.000 2.531 103 V HA 0.449 4.569 4.120 0.000 0.000 0.301 103 V C -0.369 175.874 176.094 0.249 0.000 1.034 103 V CA -0.787 61.642 62.300 0.215 0.000 0.865 103 V CB 1.806 33.735 31.823 0.176 0.000 0.995 103 V HN 0.533 nan 8.190 nan 0.000 0.424 104 L N 4.615 125.934 121.223 0.161 0.000 2.360 104 L HA 0.721 5.062 4.340 0.000 0.000 0.271 104 L C -0.622 176.354 176.870 0.177 0.000 1.057 104 L CA -0.878 54.049 54.840 0.145 0.000 0.803 104 L CB 1.815 43.903 42.059 0.048 0.000 1.207 104 L HN 0.339 nan 8.230 nan 0.000 0.445 105 V N 0.824 120.879 119.914 0.234 0.000 2.444 105 V HA 0.374 4.494 4.120 0.000 0.000 0.294 105 V C -0.504 175.720 176.094 0.215 0.000 1.022 105 V CA -0.579 61.839 62.300 0.197 0.000 0.850 105 V CB 1.534 33.484 31.823 0.211 0.000 0.992 105 V HN 0.695 nan 8.190 nan 0.000 0.426 106 H N 2.867 121.958 119.070 0.036 0.000 2.529 106 H HA 0.359 4.914 4.556 -0.001 0.000 0.348 106 H C -1.160 174.163 175.328 -0.009 0.000 1.079 106 H CA -0.946 55.107 56.048 0.009 0.000 1.198 106 H CB 1.900 31.655 29.762 -0.012 0.000 1.521 106 H HN 0.657 nan 8.280 nan 0.000 0.514 107 D N 3.617 123.817 120.400 -0.334 0.000 2.401 107 D HA 0.029 4.669 4.640 0.000 0.000 0.254 107 D C 1.111 177.119 176.300 -0.487 0.000 1.192 107 D CA 0.265 54.073 54.000 -0.320 0.000 0.885 107 D CB 1.427 42.087 40.800 -0.232 0.000 1.147 107 D HN 0.685 nan 8.370 nan 0.000 0.478 108 A N 3.126 125.776 122.820 -0.284 0.000 2.024 108 A HA -0.157 4.163 4.320 0.000 0.000 0.220 108 A C 1.937 179.386 177.584 -0.226 0.000 1.164 108 A CA 1.853 53.743 52.037 -0.245 0.000 0.643 108 A CB -0.221 18.657 19.000 -0.203 0.000 0.806 108 A HN 0.584 nan 8.150 nan 0.000 0.451 109 A N -0.761 121.937 122.820 -0.203 0.000 2.208 109 A HA 0.103 4.423 4.320 0.000 0.000 0.209 109 A C 1.413 178.864 177.584 -0.221 0.000 1.161 109 A CA -0.013 51.927 52.037 -0.161 0.000 0.782 109 A CB -0.171 18.767 19.000 -0.104 0.000 0.816 109 A HN 0.459 nan 8.150 nan 0.000 0.477 110 R N 0.246 120.576 120.500 -0.282 0.000 4.390 110 R HA 0.352 4.693 4.340 0.000 0.000 0.229 110 R C 1.149 177.331 176.300 -0.198 0.000 1.674 110 R CA 0.286 56.220 56.100 -0.277 0.000 1.526 110 R CB 0.080 30.247 30.300 -0.220 0.000 1.418 110 R HN 0.383 nan 8.270 nan 0.000 0.790 111 A N 0.987 123.680 122.820 -0.211 0.000 1.968 111 A HA -0.066 4.254 4.320 0.000 0.000 0.217 111 A C 1.395 178.930 177.584 -0.083 0.000 1.169 111 A CA 0.829 52.797 52.037 -0.115 0.000 0.638 111 A CB 0.135 19.070 19.000 -0.107 0.000 0.812 111 A HN 0.333 nan 8.150 nan 0.000 0.446 112 L N 0.942 122.074 121.223 -0.153 0.000 2.645 112 L HA 0.126 4.466 4.340 0.000 0.000 0.234 112 L C 0.520 177.364 176.870 -0.042 0.000 1.165 112 L CA 0.499 55.286 54.840 -0.089 0.000 0.944 112 L CB -1.133 40.865 42.059 -0.102 0.000 1.149 112 L HN 0.080 nan 8.230 nan 0.000 0.446 113 T N 2.419 116.963 114.554 -0.016 0.000 2.829 113 T HA 0.098 4.448 4.350 0.000 0.000 0.293 113 T C -2.211 172.488 174.700 -0.001 0.000 0.970 113 T CA -0.584 61.529 62.100 0.023 0.000 1.168 113 T CB 0.313 69.248 68.868 0.111 0.000 0.911 113 T HN 0.013 nan 8.240 nan 0.000 0.535 114 P HA 0.209 nan 4.420 nan 0.000 0.276 114 P C -1.958 175.323 177.300 -0.032 0.000 1.235 114 P CA -1.649 61.446 63.100 -0.010 0.000 0.772 114 P CB 0.446 32.148 31.700 0.002 0.000 0.871 115 P HA -0.289 nan 4.420 nan 0.000 0.216 115 P C 1.368 178.642 177.300 -0.043 0.000 1.157 115 P CA 2.131 65.204 63.100 -0.045 0.000 0.880 115 P CB -0.293 31.389 31.700 -0.031 0.000 0.791 116 A N -0.319 122.483 122.820 -0.029 0.000 1.869 116 A HA -0.267 4.053 4.320 0.000 0.000 0.218 116 A C 2.257 179.819 177.584 -0.037 0.000 1.203 116 A CA 2.191 54.212 52.037 -0.028 0.000 0.638 116 A CB -1.793 17.196 19.000 -0.018 0.000 0.831 116 A HN 0.220 nan 8.150 nan 0.000 0.450 117 L N -0.174 121.027 121.223 -0.036 0.000 1.991 117 L HA -0.261 4.079 4.340 0.000 0.000 0.221 117 L C 2.432 179.261 176.870 -0.067 0.000 1.079 117 L CA 2.447 57.260 54.840 -0.044 0.000 0.778 117 L CB -0.451 41.589 42.059 -0.033 0.000 0.893 117 L HN 0.268 nan 8.230 nan 0.000 0.437 118 V N 0.331 120.193 119.914 -0.087 0.000 2.231 118 V HA -0.421 3.699 4.120 0.000 0.000 0.250 118 V C 2.830 178.872 176.094 -0.086 0.000 1.058 118 V CA 2.210 64.444 62.300 -0.111 0.000 1.022 118 V CB -1.480 30.265 31.823 -0.130 0.000 0.640 118 V HN 0.690 nan 8.190 nan 0.000 0.445 119 A N -0.618 122.163 122.820 -0.065 0.000 1.908 119 A HA -0.284 4.036 4.320 0.000 0.000 0.218 119 A C 2.406 179.955 177.584 -0.058 0.000 1.181 119 A CA 2.177 54.182 52.037 -0.053 0.000 0.627 119 A CB -0.646 18.331 19.000 -0.037 0.000 0.818 119 A HN 0.484 nan 8.150 nan 0.000 0.445 120 R N -0.665 119.801 120.500 -0.056 0.000 2.105 120 R HA -0.108 4.232 4.340 0.000 0.000 0.239 120 R C 1.975 178.228 176.300 -0.077 0.000 1.135 120 R CA 1.597 57.664 56.100 -0.056 0.000 0.967 120 R CB -0.353 29.918 30.300 -0.049 0.000 0.861 120 R HN 0.392 nan 8.270 nan 0.000 0.442 121 V N -0.222 119.635 119.914 -0.095 0.000 2.358 121 V HA -0.192 3.928 4.120 0.000 0.000 0.246 121 V C 2.224 178.224 176.094 -0.156 0.000 1.047 121 V CA 1.411 63.634 62.300 -0.128 0.000 1.035 121 V CB -0.092 31.648 31.823 -0.137 0.000 0.658 121 V HN 0.157 nan 8.190 nan 0.000 0.452 122 V N 0.010 119.842 119.914 -0.138 0.000 2.427 122 V HA -0.262 3.858 4.120 0.000 0.000 0.248 122 V C 2.452 178.440 176.094 -0.176 0.000 1.051 122 V CA 2.208 64.408 62.300 -0.168 0.000 1.048 122 V CB -0.514 31.254 31.823 -0.092 0.000 0.666 122 V HN 0.683 nan 8.190 nan 0.000 0.456 123 E N 0.356 120.493 120.200 -0.105 0.000 2.110 123 E HA -0.230 4.120 4.350 0.000 0.000 0.193 123 E C 2.195 178.756 176.600 -0.066 0.000 0.988 123 E CA 1.383 57.741 56.400 -0.070 0.000 0.804 123 E CB -0.152 29.524 29.700 -0.039 0.000 0.745 123 E HN 0.581 nan 8.360 nan 0.000 0.458 124 A N 0.939 123.723 122.820 -0.061 0.000 1.930 124 A HA -0.095 4.225 4.320 0.000 0.000 0.217 124 A C 2.180 179.764 177.584 -0.001 0.000 1.175 124 A CA 0.876 52.941 52.037 0.047 0.000 0.627 124 A CB -0.531 18.480 19.000 0.019 0.000 0.815 124 A HN 0.286 nan 8.150 nan 0.000 0.443 125 L N -0.970 120.108 121.223 -0.241 0.000 2.083 125 L HA -0.172 4.168 4.340 0.000 0.000 0.209 125 L C 2.711 179.285 176.870 -0.493 0.000 1.083 125 L CA 1.341 55.868 54.840 -0.522 0.000 0.752 125 L CB -0.488 40.905 42.059 -1.110 0.000 0.899 125 L HN 0.319 nan 8.230 nan 0.000 0.433 126 R N -0.041 120.252 120.500 -0.346 0.000 2.237 126 R HA -0.109 4.231 4.340 0.000 0.000 0.219 126 R C 0.529 176.803 176.300 -0.044 0.000 1.080 126 R CA 0.885 56.930 56.100 -0.092 0.000 0.995 126 R CB -0.184 30.103 30.300 -0.021 0.000 0.875 126 R HN 0.327 nan 8.270 nan 0.000 0.462 127 D N -1.205 119.142 120.400 -0.089 0.000 2.358 127 D HA 0.160 4.800 4.640 0.000 0.000 0.224 127 D C 0.937 177.061 176.300 -0.294 0.000 1.123 127 D CA 0.513 54.436 54.000 -0.128 0.000 0.833 127 D CB 0.989 41.744 40.800 -0.074 0.000 0.946 127 D HN 0.347 nan 8.370 nan 0.000 0.505 128 G N -0.062 108.611 108.800 -0.212 0.000 2.313 128 G HA2 -0.275 3.686 3.960 0.000 0.000 0.215 128 G HA3 -0.275 3.686 3.960 0.000 0.000 0.215 128 G C -0.083 174.696 174.900 -0.202 0.000 1.023 128 G CA -0.699 44.261 45.100 -0.233 0.000 0.626 128 G HN 0.255 nan 8.290 nan 0.000 0.503 129 Y N 1.662 121.941 120.300 -0.034 0.000 2.677 129 Y HA 0.442 4.994 4.550 0.004 0.000 0.335 129 Y C 1.725 177.606 175.900 -0.031 0.000 1.162 129 Y CA 0.321 58.398 58.100 -0.039 0.000 1.483 129 Y CB 0.807 39.224 38.460 -0.073 0.000 1.209 129 Y HN 0.353 nan 8.280 nan 0.000 0.528 130 A N 3.114 126.036 122.820 0.169 0.000 2.168 130 A HA 0.439 4.759 4.320 0.000 0.000 0.215 130 A C 1.020 178.701 177.584 0.163 0.000 1.152 130 A CA 0.937 53.075 52.037 0.169 0.000 0.716 130 A CB -0.165 18.935 19.000 0.167 0.000 0.794 130 A HN 0.720 nan 8.150 nan 0.000 0.465 131 A N -1.109 121.772 122.820 0.101 0.000 2.517 131 A HA 0.598 4.918 4.320 0.000 0.000 0.297 131 A C -1.325 176.177 177.584 -0.137 0.000 1.050 131 A CA -0.336 51.695 52.037 -0.009 0.000 0.694 131 A CB 1.367 20.486 19.000 0.199 0.000 1.277 131 A HN 0.575 nan 8.150 nan 0.000 0.400 132 V N 2.515 122.227 119.914 -0.337 0.000 2.697 132 V HA 0.561 4.681 4.120 0.000 0.000 0.300 132 V C -0.348 175.576 176.094 -0.283 0.000 1.115 132 V CA -0.514 61.620 62.300 -0.277 0.000 0.912 132 V CB 1.633 33.305 31.823 -0.251 0.000 1.024 132 V HN 1.429 nan 8.190 nan 0.000 0.431 133 V N 3.254 123.063 119.914 -0.175 0.000 2.667 133 V HA 0.848 4.968 4.120 0.000 0.000 0.308 133 V C -2.609 173.430 176.094 -0.091 0.000 1.048 133 V CA -2.567 59.664 62.300 -0.115 0.000 0.928 133 V CB 2.126 33.919 31.823 -0.050 0.000 1.004 133 V HN 0.670 nan 8.190 nan 0.000 0.444 134 P HA 0.554 nan 4.420 nan 0.000 0.288 134 P C -1.024 176.263 177.300 -0.022 0.000 1.267 134 P CA -0.456 62.618 63.100 -0.044 0.000 0.815 134 P CB 2.084 33.767 31.700 -0.028 0.000 0.989 135 V N 4.160 124.060 119.914 -0.022 0.000 2.888 135 V HA 0.446 4.567 4.120 0.000 0.000 0.309 135 V C -0.466 175.624 176.094 -0.007 0.000 1.114 135 V CA -0.735 61.556 62.300 -0.015 0.000 0.940 135 V CB 2.355 34.161 31.823 -0.028 0.000 1.021 135 V HN 0.395 nan 8.190 nan 0.000 0.426 136 L N 6.205 127.429 121.223 0.001 0.000 2.401 136 L HA 0.614 4.954 4.340 0.000 0.000 0.266 136 L C -2.387 174.484 176.870 0.001 0.000 0.991 136 L CA -1.863 52.979 54.840 0.004 0.000 0.818 136 L CB 2.996 45.064 42.059 0.015 0.000 1.321 136 L HN 0.440 nan 8.230 nan 0.000 0.413 137 P HA 0.067 nan 4.420 nan 0.000 0.269 137 P C -0.945 176.355 177.300 -0.001 0.000 1.217 137 P CA -0.125 62.974 63.100 -0.003 0.000 0.783 137 P CB 0.740 32.437 31.700 -0.004 0.000 0.898 138 L N 1.336 122.558 121.223 -0.002 0.000 2.312 138 L HA 0.147 4.487 4.340 0.000 0.000 0.281 138 L C 1.706 178.573 176.870 -0.004 0.000 1.070 138 L CA -0.035 54.805 54.840 -0.001 0.000 0.805 138 L CB 0.978 43.036 42.059 -0.001 0.000 1.174 138 L HN 0.402 nan 8.230 nan 0.000 0.434 139 S N -0.793 114.904 115.700 -0.005 0.000 2.486 139 S HA 0.140 4.610 4.470 0.000 0.000 0.220 139 S C 0.224 174.819 174.600 -0.009 0.000 1.011 139 S CA -0.230 57.965 58.200 -0.009 0.000 0.921 139 S CB 0.096 63.288 63.200 -0.013 0.000 0.785 139 S HN 0.552 nan 8.310 nan 0.000 0.517 140 D N 2.030 122.426 120.400 -0.007 0.000 2.228 140 D HA 0.408 5.048 4.640 0.000 0.000 0.247 140 D C -0.488 175.809 176.300 -0.005 0.000 0.995 140 D CA -0.229 53.767 54.000 -0.007 0.000 0.903 140 D CB 1.419 42.214 40.800 -0.007 0.000 1.205 140 D HN -0.040 nan 8.370 nan 0.000 0.459 141 T N 1.448 115.999 114.554 -0.005 0.000 2.933 141 T HA 0.090 4.440 4.350 0.000 0.000 0.306 141 T C 0.446 175.144 174.700 -0.003 0.000 1.045 141 T CA 0.031 62.129 62.100 -0.004 0.000 1.143 141 T CB 0.177 69.042 68.868 -0.004 0.000 1.003 141 T HN 0.124 nan 8.240 nan 0.000 0.540 142 I N 3.722 124.291 120.570 -0.002 0.000 2.354 142 I HA 0.426 4.596 4.170 0.000 0.000 0.292 142 I C 0.376 176.492 176.117 -0.001 0.000 0.989 142 I CA -0.569 60.730 61.300 -0.001 0.000 1.188 142 I CB 1.454 39.454 38.000 -0.001 0.000 1.342 142 I HN 0.557 nan 8.210 nan 0.000 0.457 143 K N 3.911 124.310 120.400 -0.001 0.000 2.328 143 K HA 0.818 5.138 4.320 0.000 0.000 0.246 143 K C -0.715 175.884 176.600 -0.001 0.000 0.955 143 K CA -0.792 55.495 56.287 -0.001 0.000 0.817 143 K CB 2.874 35.373 32.500 -0.001 0.000 1.208 143 K HN 0.685 nan 8.250 nan 0.000 0.432 144 A N 1.790 124.610 122.820 -0.000 0.000 2.301 144 A HA 0.629 4.949 4.320 0.000 0.000 0.312 144 A C -0.676 176.907 177.584 -0.000 0.000 1.182 144 A CA -0.536 51.501 52.037 -0.000 0.000 0.826 144 A CB 0.676 19.677 19.000 0.000 0.000 1.134 144 A HN 0.376 nan 8.150 nan 0.000 0.501 145 V N 2.717 122.631 119.914 -0.001 0.000 2.925 145 V HA 0.428 4.548 4.120 0.000 0.000 0.311 145 V C -0.737 175.356 176.094 -0.001 0.000 1.104 145 V CA -0.710 61.590 62.300 -0.001 0.000 0.954 145 V CB 2.220 34.042 31.823 -0.001 0.000 1.022 145 V HN 1.110 nan 8.190 nan 0.000 0.427 146 D N 2.677 123.076 120.400 -0.001 0.000 2.487 146 D HA 0.554 5.194 4.640 0.000 0.000 0.262 146 D C 1.044 177.344 176.300 -0.001 0.000 1.130 146 D CA -0.033 53.966 54.000 -0.001 0.000 1.038 146 D CB 1.567 42.367 40.800 -0.001 0.000 1.142 146 D HN 0.546 nan 8.370 nan 0.000 0.575 147 A N -0.065 122.754 122.820 -0.002 0.000 2.070 147 A HA -0.183 4.137 4.320 0.000 0.000 0.220 147 A C 1.408 178.991 177.584 -0.002 0.000 1.159 147 A CA 1.277 53.313 52.037 -0.002 0.000 0.656 147 A CB -1.099 17.900 19.000 -0.002 0.000 0.800 147 A HN 0.678 nan 8.150 nan 0.000 0.453 148 N N -0.857 117.842 118.700 -0.002 0.000 2.383 148 N HA 0.336 5.076 4.740 0.000 0.000 0.192 148 N C 0.803 176.312 175.510 -0.002 0.000 1.141 148 N CA 0.520 53.569 53.050 -0.002 0.000 0.851 148 N CB 0.289 38.775 38.487 -0.001 0.000 0.976 148 N HN 0.548 nan 8.380 nan 0.000 0.465 149 G N 0.205 109.004 108.800 -0.002 0.000 2.160 149 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 149 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 149 G C -0.318 174.581 174.900 -0.002 0.000 1.022 149 G CA -0.181 44.918 45.100 -0.002 0.000 0.741 149 G HN 0.173 nan 8.290 nan 0.000 0.508 150 V N 0.752 120.665 119.914 -0.001 0.000 2.398 150 V HA 0.476 4.596 4.120 0.000 0.000 0.286 150 V C 1.058 177.151 176.094 -0.001 0.000 1.026 150 V CA -0.877 61.423 62.300 -0.001 0.000 0.868 150 V CB 1.889 33.711 31.823 -0.001 0.000 0.982 150 V HN 0.260 nan 8.190 nan 0.000 0.443 151 V N 6.885 126.798 119.914 -0.001 0.000 2.509 151 V HA 0.005 4.125 4.120 0.000 0.000 0.297 151 V C 1.234 177.327 176.094 -0.001 0.000 1.014 151 V CA 0.597 62.896 62.300 -0.001 0.000 1.127 151 V CB 0.607 32.429 31.823 -0.001 0.000 0.925 151 V HN 0.731 nan 8.190 nan 0.000 0.480 152 L N 4.363 125.585 121.223 -0.001 0.000 2.416 152 L HA 0.438 4.778 4.340 0.000 0.000 0.216 152 L C 1.032 177.902 176.870 -0.000 0.000 1.098 152 L CA 0.855 55.695 54.840 -0.000 0.000 0.840 152 L CB -0.010 42.049 42.059 -0.000 0.000 0.981 152 L HN 0.863 nan 8.230 nan 0.000 0.462 153 G N -1.042 107.758 108.800 -0.000 0.000 2.328 153 G HA2 0.209 4.169 3.960 0.000 0.000 0.299 153 G HA3 0.209 4.169 3.960 0.000 0.000 0.299 153 G C -1.156 173.744 174.900 -0.001 0.000 1.435 153 G CA -0.638 44.462 45.100 -0.000 0.000 0.865 153 G HN -0.269 nan 8.290 nan 0.000 0.601 154 T N 3.302 117.856 114.554 -0.001 0.000 3.060 154 T HA 0.566 4.916 4.350 0.000 0.000 0.367 154 T C -1.836 172.863 174.700 -0.001 0.000 1.229 154 T CA -0.635 61.464 62.100 -0.001 0.000 1.104 154 T CB 1.271 70.138 68.868 -0.001 0.000 1.083 154 T HN 0.620 nan 8.240 nan 0.000 0.524 155 P HA 0.145 nan 4.420 nan 0.000 0.269 155 P C -0.160 177.139 177.300 -0.001 0.000 1.217 155 P CA -0.391 62.709 63.100 -0.000 0.000 0.783 155 P CB 1.004 32.705 31.700 0.000 0.000 0.898 156 E N 0.809 121.008 120.200 -0.001 0.000 2.290 156 E HA 0.015 4.365 4.350 0.000 0.000 0.277 156 E C 1.227 177.825 176.600 -0.002 0.000 1.035 156 E CA -0.288 56.111 56.400 -0.002 0.000 0.873 156 E CB 0.479 30.178 29.700 -0.002 0.000 1.029 156 E HN 0.254 nan 8.360 nan 0.000 0.419 157 R N 2.851 123.350 120.500 -0.002 0.000 2.073 157 R HA -0.070 4.271 4.340 0.000 0.000 0.234 157 R C 0.454 176.752 176.300 -0.004 0.000 1.134 157 R CA 1.183 57.281 56.100 -0.003 0.000 0.952 157 R CB -0.103 30.195 30.300 -0.003 0.000 0.850 157 R HN 0.575 nan 8.270 nan 0.000 0.433 158 A N -0.616 122.201 122.820 -0.004 0.000 2.445 158 A HA 0.400 4.720 4.320 0.000 0.000 0.242 158 A C 1.115 178.696 177.584 -0.005 0.000 1.075 158 A CA 0.532 52.566 52.037 -0.005 0.000 0.777 158 A CB 0.017 19.014 19.000 -0.005 0.000 1.013 158 A HN 0.573 nan 8.150 nan 0.000 0.493 159 G N -0.109 108.688 108.800 -0.006 0.000 2.336 159 G HA2 -0.152 3.808 3.960 0.000 0.000 0.233 159 G HA3 -0.152 3.808 3.960 0.000 0.000 0.233 159 G C -0.062 174.835 174.900 -0.005 0.000 1.053 159 G CA 0.391 45.488 45.100 -0.005 0.000 0.625 159 G HN 0.914 nan 8.290 nan 0.000 0.511 160 L N 1.160 122.381 121.223 -0.004 0.000 2.325 160 L HA 0.883 5.223 4.340 0.000 0.000 0.278 160 L C 0.250 177.118 176.870 -0.003 0.000 1.023 160 L CA -1.035 53.803 54.840 -0.002 0.000 0.811 160 L CB 1.671 43.730 42.059 -0.001 0.000 1.249 160 L HN 0.235 nan 8.230 nan 0.000 0.431 161 R N 1.702 122.201 120.500 -0.003 0.000 2.698 161 R HA 0.766 5.106 4.340 0.000 0.000 0.275 161 R C -1.117 175.184 176.300 0.002 0.000 1.001 161 R CA -0.914 55.184 56.100 -0.003 0.000 0.896 161 R CB 2.000 32.295 30.300 -0.009 0.000 1.218 161 R HN 0.654 nan 8.270 nan 0.000 0.462 162 A N 1.692 124.515 122.820 0.005 0.000 2.301 162 A HA 0.526 4.846 4.320 0.000 0.000 0.298 162 A C -0.209 177.383 177.584 0.014 0.000 1.185 162 A CA -0.576 51.468 52.037 0.012 0.000 0.830 162 A CB 0.980 19.990 19.000 0.017 0.000 1.112 162 A HN 0.443 nan 8.150 nan 0.000 0.508 163 V N 2.801 122.726 119.914 0.018 0.000 2.667 163 V HA 0.679 4.799 4.120 0.000 0.000 0.308 163 V C -0.330 175.782 176.094 0.029 0.000 1.048 163 V CA -0.356 61.955 62.300 0.018 0.000 0.928 163 V CB 1.553 33.386 31.823 0.017 0.000 1.004 163 V HN 1.085 nan 8.190 nan 0.000 0.444 164 Q N 2.665 122.483 119.800 0.030 0.000 3.226 164 Q HA 0.721 5.061 4.340 0.000 0.000 0.276 164 Q C -0.715 175.317 176.000 0.054 0.000 1.029 164 Q CA -0.529 55.299 55.803 0.041 0.000 0.854 164 Q CB 1.944 30.710 28.738 0.046 0.000 1.567 164 Q HN 0.947 nan 8.270 nan 0.000 0.481 165 T N -1.981 112.624 114.554 0.085 0.000 2.887 165 T HA 0.611 4.961 4.350 0.000 0.000 0.292 165 T C -2.786 172.062 174.700 0.246 0.000 1.087 165 T CA -2.176 60.017 62.100 0.154 0.000 1.009 165 T CB 1.715 70.684 68.868 0.168 0.000 1.203 165 T HN 0.275 nan 8.240 nan 0.000 0.518 166 P HA 0.255 nan 4.420 nan 0.000 0.275 166 P C -1.009 176.309 177.300 0.030 0.000 1.228 166 P CA -0.370 62.816 63.100 0.144 0.000 0.786 166 P CB 0.583 32.244 31.700 -0.064 0.000 0.927 167 Q N 0.505 120.339 119.800 0.056 0.000 2.256 167 Q HA 0.610 4.950 4.340 0.000 0.000 0.257 167 Q C 0.285 176.104 176.000 -0.301 0.000 0.936 167 Q CA -0.714 55.024 55.803 -0.108 0.000 0.903 167 Q CB 1.981 30.788 28.738 0.115 0.000 1.263 167 Q HN 0.539 nan 8.270 nan 0.000 0.440 168 G N 1.745 110.138 108.800 -0.678 0.000 2.416 168 G HA2 0.732 4.692 3.960 0.000 0.000 0.329 168 G HA3 0.732 4.692 3.960 0.000 0.000 0.329 168 G C -1.228 173.110 174.900 -0.936 0.000 1.173 168 G CA -0.298 44.475 45.100 -0.545 0.000 0.929 168 G HN 0.425 nan 8.290 nan 0.000 0.475 169 F N -0.316 119.682 119.950 0.081 0.000 2.631 169 F HA 0.438 4.963 4.527 -0.002 0.000 0.308 169 F C 0.692 176.639 175.800 0.244 0.000 1.097 169 F CA -1.045 57.031 58.000 0.126 0.000 0.952 169 F CB 2.071 41.141 39.000 0.116 0.000 1.307 169 F HN 0.581 nan 8.300 nan 0.000 0.450 170 T N -2.603 112.223 114.554 0.453 0.000 2.928 170 T HA 0.054 4.404 4.350 0.000 0.000 0.305 170 T C 1.147 176.016 174.700 0.281 0.000 1.035 170 T CA 0.310 62.663 62.100 0.422 0.000 1.145 170 T CB 1.289 70.336 68.868 0.297 0.000 0.963 170 T HN 0.921 nan 8.240 nan 0.000 0.545 171 T N 1.010 115.671 114.554 0.179 0.000 2.881 171 T HA -0.187 4.163 4.350 0.000 0.000 0.270 171 T C 1.479 176.225 174.700 0.077 0.000 1.068 171 T CA 1.910 64.079 62.100 0.115 0.000 1.131 171 T CB -0.729 68.174 68.868 0.058 0.000 0.871 171 T HN 0.846 nan 8.240 nan 0.000 0.479 172 D N 0.317 120.759 120.400 0.069 0.000 2.104 172 D HA -0.121 4.519 4.640 0.000 0.000 0.194 172 D C 2.073 178.413 176.300 0.067 0.000 0.994 172 D CA 1.278 55.310 54.000 0.053 0.000 0.830 172 D CB -0.606 40.220 40.800 0.044 0.000 0.959 172 D HN 0.377 nan 8.370 nan 0.000 0.452 173 L N -0.136 121.147 121.223 0.101 0.000 2.012 173 L HA -0.081 4.259 4.340 0.000 0.000 0.210 173 L C 2.203 179.109 176.870 0.062 0.000 1.073 173 L CA 1.551 56.452 54.840 0.102 0.000 0.748 173 L CB -0.969 41.190 42.059 0.166 0.000 0.891 173 L HN 0.273 nan 8.230 nan 0.000 0.431 174 L N -1.171 120.078 121.223 0.043 0.000 2.027 174 L HA -0.140 4.200 4.340 0.000 0.000 0.206 174 L C 2.362 179.260 176.870 0.047 0.000 1.074 174 L CA 1.580 56.388 54.840 -0.054 0.000 0.745 174 L CB -0.603 41.366 42.059 -0.151 0.000 0.898 174 L HN 0.279 nan 8.230 nan 0.000 0.433 175 L N -0.709 120.532 121.223 0.031 0.000 1.991 175 L HA -0.352 3.989 4.340 0.000 0.000 0.221 175 L C 2.816 179.729 176.870 0.072 0.000 1.079 175 L CA 1.907 56.772 54.840 0.042 0.000 0.778 175 L CB -0.679 41.395 42.059 0.024 0.000 0.893 175 L HN 0.267 nan 8.230 nan 0.000 0.437 176 R N -0.615 119.918 120.500 0.054 0.000 2.080 176 R HA -0.158 4.182 4.340 0.000 0.000 0.236 176 R C 2.481 178.810 176.300 0.047 0.000 1.137 176 R CA 1.810 57.938 56.100 0.047 0.000 0.943 176 R CB -0.546 29.778 30.300 0.039 0.000 0.846 176 R HN 0.327 nan 8.270 nan 0.000 0.431 177 S N 0.082 115.806 115.700 0.041 0.000 2.365 177 S HA -0.200 4.270 4.470 0.000 0.000 0.225 177 S C 1.780 176.355 174.600 -0.041 0.000 1.039 177 S CA 1.511 59.707 58.200 -0.006 0.000 1.033 177 S CB -0.396 62.775 63.200 -0.048 0.000 0.887 177 S HN 0.348 nan 8.310 nan 0.000 0.447 178 Y N 1.647 121.911 120.300 -0.060 0.000 2.263 178 Y HA -0.089 4.461 4.550 -0.001 0.000 0.292 178 Y C 2.748 178.632 175.900 -0.026 0.000 1.130 178 Y CA 1.198 59.267 58.100 -0.050 0.000 1.179 178 Y CB -0.266 38.157 38.460 -0.061 0.000 0.998 178 Y HN 0.276 nan 8.280 nan 0.000 0.532 179 Q N 0.083 119.956 119.800 0.122 0.000 2.135 179 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 179 Q C 1.415 177.435 176.000 0.032 0.000 0.981 179 Q CA 1.210 57.053 55.803 0.068 0.000 0.856 179 Q CB -0.245 28.524 28.738 0.051 0.000 0.902 179 Q HN 0.377 nan 8.270 nan 0.000 0.425 180 R N 1.119 121.628 120.500 0.016 0.000 2.441 180 R HA 0.437 4.777 4.340 0.000 0.000 0.300 180 R C 0.061 176.351 176.300 -0.017 0.000 1.284 180 R CA 0.762 56.868 56.100 0.010 0.000 1.069 180 R CB -0.620 29.695 30.300 0.025 0.000 1.087 180 R HN 0.346 nan 8.270 nan 0.000 0.519 181 G N -0.261 108.532 108.800 -0.012 0.000 2.380 181 G HA2 0.530 4.490 3.960 0.000 0.000 0.250 181 G HA3 0.530 4.490 3.960 0.000 0.000 0.250 181 G C -0.173 174.718 174.900 -0.015 0.000 1.578 181 G CA -0.233 44.846 45.100 -0.035 0.000 0.974 181 G HN 1.245 nan 8.290 nan 0.000 0.680 182 S N 0.431 116.124 115.700 -0.011 0.000 2.565 182 S HA 0.976 5.446 4.470 0.000 0.000 0.276 182 S C 1.536 176.134 174.600 -0.003 0.000 1.326 182 S CA 0.378 58.568 58.200 -0.017 0.000 1.045 182 S CB 0.374 63.565 63.200 -0.015 0.000 0.918 182 S HN 2.422 nan 8.310 nan 0.000 0.505 192 D N 1.832 122.246 120.400 0.024 0.000 2.280 192 D HA 0.395 5.035 4.640 0.000 0.000 0.243 192 D C 0.572 176.906 176.300 0.056 0.000 1.129 192 D CA -0.325 53.705 54.000 0.051 0.000 0.848 192 D CB 0.855 41.681 40.800 0.043 0.000 1.107 192 D HN 0.320 nan 8.370 nan 0.000 0.471 193 D N 3.211 123.680 120.400 0.115 0.000 2.149 193 D HA -0.127 4.513 4.640 0.000 0.000 0.201 193 D C 1.841 178.188 176.300 0.078 0.000 0.972 193 D CA 0.766 54.822 54.000 0.094 0.000 0.835 193 D CB -0.022 40.872 40.800 0.156 0.000 0.966 193 D HN 0.545 nan 8.370 nan 0.000 0.476 194 A N 1.364 124.338 122.820 0.256 0.000 2.024 194 A HA -0.176 4.145 4.320 0.000 0.000 0.220 194 A C 2.335 179.998 177.584 0.132 0.000 1.164 194 A CA 2.015 54.231 52.037 0.298 0.000 0.643 194 A CB -0.490 18.677 19.000 0.279 0.000 0.806 194 A HN 0.315 nan 8.150 nan 0.000 0.451 195 S N -0.610 115.131 115.700 0.069 0.000 2.453 195 S HA -0.033 4.438 4.470 0.000 0.000 0.231 195 S C 1.615 176.220 174.600 0.009 0.000 1.005 195 S CA 1.158 59.380 58.200 0.036 0.000 0.949 195 S CB -0.502 62.705 63.200 0.011 0.000 0.774 195 S HN 0.243 nan 8.310 nan 0.000 0.510 196 L N 1.752 122.941 121.223 -0.056 0.000 1.976 196 L HA -0.014 4.326 4.340 0.000 0.000 0.209 196 L C 2.806 179.670 176.870 -0.009 0.000 1.071 196 L CA 1.269 56.046 54.840 -0.104 0.000 0.746 196 L CB -1.377 40.503 42.059 -0.298 0.000 0.890 196 L HN 0.173 nan 8.230 nan 0.000 0.432 197 V N -0.341 119.571 119.914 -0.004 0.000 2.278 197 V HA -0.361 3.759 4.120 0.000 0.000 0.251 197 V C 2.552 178.691 176.094 0.075 0.000 1.062 197 V CA 2.030 64.361 62.300 0.052 0.000 1.038 197 V CB -0.568 31.338 31.823 0.138 0.000 0.646 197 V HN 0.498 nan 8.190 nan 0.000 0.447 198 E N -1.366 118.886 120.200 0.087 0.000 2.160 198 E HA -0.255 4.095 4.350 0.000 0.000 0.195 198 E C 2.202 178.850 176.600 0.081 0.000 0.991 198 E CA 1.284 57.732 56.400 0.079 0.000 0.810 198 E CB -0.199 29.547 29.700 0.077 0.000 0.742 198 E HN 0.702 nan 8.360 nan 0.000 0.466 199 H N 0.498 119.560 119.070 -0.013 0.000 2.403 199 H HA -0.027 4.529 4.556 0.000 0.000 0.298 199 H C 2.013 177.331 175.328 -0.017 0.000 1.059 199 H CA 1.217 57.252 56.048 -0.022 0.000 1.363 199 H CB 0.228 29.963 29.762 -0.043 0.000 1.410 199 H HN 0.250 nan 8.280 nan 0.000 0.528 200 I N -2.051 118.520 120.570 0.002 0.000 3.680 200 I HA 0.230 4.400 4.170 0.000 0.000 0.306 200 I C 1.160 177.255 176.117 -0.036 0.000 1.260 200 I CA 0.747 62.024 61.300 -0.039 0.000 1.201 200 I CB -0.027 37.976 38.000 0.006 0.000 1.009 200 I HN 0.264 nan 8.210 nan 0.000 0.467 201 G N 0.982 109.760 108.800 -0.035 0.000 2.147 201 G HA2 -0.217 3.744 3.960 0.000 0.000 0.244 201 G HA3 -0.217 3.744 3.960 0.000 0.000 0.244 201 G C 0.504 175.413 174.900 0.015 0.000 1.005 201 G CA -0.085 45.004 45.100 -0.019 0.000 0.713 201 G HN 0.916 nan 8.290 nan 0.000 0.515 202 G N -1.047 107.776 108.800 0.038 0.000 2.476 202 G HA2 0.539 4.499 3.960 0.000 0.000 0.269 202 G HA3 0.539 4.499 3.960 0.000 0.000 0.269 202 G C -0.072 174.870 174.900 0.069 0.000 1.195 202 G CA 0.242 45.381 45.100 0.064 0.000 0.843 202 G HN 0.585 nan 8.290 nan 0.000 0.545 203 Q N -0.345 119.501 119.800 0.077 0.000 2.256 203 Q HA 0.533 4.874 4.340 0.000 0.000 0.257 203 Q C -0.922 175.126 176.000 0.080 0.000 0.936 203 Q CA -0.759 55.086 55.803 0.069 0.000 0.903 203 Q CB 1.989 30.766 28.738 0.064 0.000 1.263 203 Q HN 0.516 nan 8.270 nan 0.000 0.440 204 V N 2.941 122.887 119.914 0.053 0.000 2.680 204 V HA 0.586 4.706 4.120 0.000 0.000 0.309 204 V C -1.405 174.662 176.094 -0.045 0.000 1.052 204 V CA -0.408 61.911 62.300 0.031 0.000 0.908 204 V CB 2.103 33.967 31.823 0.069 0.000 1.001 204 V HN 0.974 nan 8.190 nan 0.000 0.431 205 Q N 3.365 123.091 119.800 -0.124 0.000 2.378 205 Q HA 0.788 5.129 4.340 0.000 0.000 0.276 205 Q C -1.747 174.106 176.000 -0.244 0.000 1.083 205 Q CA -0.490 55.154 55.803 -0.265 0.000 0.856 205 Q CB 2.303 30.675 28.738 -0.610 0.000 1.383 205 Q HN 0.774 nan 8.270 nan 0.000 0.458 206 V N 2.107 121.867 119.914 -0.257 0.000 2.823 206 V HA 0.823 4.943 4.120 0.000 0.000 0.312 206 V C -0.965 175.027 176.094 -0.171 0.000 1.072 206 V CA -0.287 61.909 62.300 -0.173 0.000 0.937 206 V CB 2.111 33.864 31.823 -0.116 0.000 1.013 206 V HN 0.730 nan 8.190 nan 0.000 0.430 207 V N 0.550 120.389 119.914 -0.125 0.000 3.114 207 V HA 0.695 4.815 4.120 0.000 0.000 0.308 207 V C -0.875 175.179 176.094 -0.066 0.000 1.168 207 V CA -1.104 61.137 62.300 -0.099 0.000 1.015 207 V CB 2.113 33.876 31.823 -0.101 0.000 1.050 207 V HN 0.695 nan 8.190 nan 0.000 0.433 208 D N 2.119 122.489 120.400 -0.050 0.000 2.488 208 D HA 0.442 5.082 4.640 0.000 0.000 0.238 208 D C 0.682 176.966 176.300 -0.027 0.000 1.138 208 D CA 1.288 55.268 54.000 -0.032 0.000 0.873 208 D CB 1.382 42.168 40.800 -0.024 0.000 1.183 208 D HN 1.008 nan 8.370 nan 0.000 0.458 209 G N 0.603 109.395 108.800 -0.014 0.000 2.714 209 G HA2 0.360 4.320 3.960 0.000 0.000 0.197 209 G HA3 0.360 4.320 3.960 0.000 0.000 0.197 209 G C -0.620 174.286 174.900 0.010 0.000 1.449 209 G CA -0.153 44.946 45.100 -0.001 0.000 1.065 209 G HN 0.512 nan 8.290 nan 0.000 0.575 210 D N -1.642 118.775 120.400 0.029 0.000 2.726 210 D HA 0.201 4.842 4.640 0.000 0.000 0.203 210 D C -2.154 174.192 176.300 0.078 0.000 1.297 210 D CA -0.988 53.037 54.000 0.042 0.000 0.863 210 D CB 2.082 42.902 40.800 0.035 0.000 1.669 210 D HN -0.068 nan 8.370 nan 0.000 0.561 211 P HA -0.137 nan 4.420 nan 0.000 0.217 211 P C 1.696 179.149 177.300 0.255 0.000 1.148 211 P CA 0.366 63.538 63.100 0.120 0.000 0.834 211 P CB 0.370 32.105 31.700 0.058 0.000 0.783 212 L N -0.980 120.368 121.223 0.208 0.000 2.349 212 L HA -0.089 4.252 4.340 0.000 0.000 0.220 212 L C 1.872 178.844 176.870 0.170 0.000 1.130 212 L CA 1.341 56.337 54.840 0.260 0.000 0.791 212 L CB -1.941 40.196 42.059 0.131 0.000 0.918 212 L HN -0.069 nan 8.230 nan 0.000 0.444 213 A N -0.622 122.274 122.820 0.126 0.000 2.359 213 A HA 0.108 4.428 4.320 0.000 0.000 0.240 213 A C 0.561 178.146 177.584 0.001 0.000 1.306 213 A CA -0.628 51.422 52.037 0.021 0.000 0.898 213 A CB -1.333 17.700 19.000 0.054 0.000 0.956 213 A HN 0.284 nan 8.150 nan 0.000 0.497 214 F N -0.871 119.088 119.950 0.015 0.000 2.545 214 F HA 0.399 4.924 4.527 -0.002 0.000 0.348 214 F C 0.439 176.239 175.800 -0.001 0.000 1.163 214 F CA -1.144 56.860 58.000 0.007 0.000 1.331 214 F CB 0.431 39.434 39.000 0.005 0.000 1.138 214 F HN 0.044 nan 8.300 nan 0.000 0.602 215 K N 3.566 124.000 120.400 0.057 0.000 2.349 215 K HA 0.346 4.667 4.320 0.000 0.000 0.288 215 K C -0.728 175.895 176.600 0.039 0.000 1.058 215 K CA -0.277 55.989 56.287 -0.034 0.000 0.953 215 K CB 0.135 32.637 32.500 0.004 0.000 0.997 215 K HN 0.773 nan 8.250 nan 0.000 0.477 216 I N 5.609 126.131 120.570 -0.080 0.000 2.311 216 I HA -0.001 4.169 4.170 0.000 0.000 0.297 216 I C 0.501 176.648 176.117 0.049 0.000 1.131 216 I CA 0.176 61.500 61.300 0.040 0.000 1.289 216 I CB 0.820 38.801 38.000 -0.032 0.000 1.446 216 I HN 0.805 nan 8.210 nan 0.000 0.524 217 T N 1.204 115.806 114.554 0.079 0.000 2.964 217 T HA 0.090 4.440 4.350 0.000 0.000 0.249 217 T C 0.756 175.464 174.700 0.014 0.000 1.000 217 T CA 0.152 62.271 62.100 0.031 0.000 0.992 217 T CB 0.373 69.259 68.868 0.031 0.000 1.087 217 T HN 0.651 nan 8.240 nan 0.000 0.489 218 T N -0.495 114.081 114.554 0.035 0.000 2.910 218 T HA 0.520 4.870 4.350 0.000 0.000 0.287 218 T C 0.737 175.447 174.700 0.017 0.000 1.050 218 T CA -0.920 61.186 62.100 0.011 0.000 1.011 218 T CB 2.335 71.211 68.868 0.013 0.000 1.195 218 T HN -0.138 nan 8.240 nan 0.000 0.540 219 K N -0.409 119.992 120.400 0.001 0.000 2.032 219 K HA -0.048 4.272 4.320 0.000 0.000 0.209 219 K C 1.985 178.604 176.600 0.031 0.000 1.048 219 K CA 0.949 57.243 56.287 0.012 0.000 0.927 219 K CB -0.508 31.994 32.500 0.003 0.000 0.712 219 K HN 0.263 nan 8.250 nan 0.000 0.441 220 L N 2.208 123.442 121.223 0.019 0.000 1.990 220 L HA -0.258 4.082 4.340 0.000 0.000 0.213 220 L C 1.726 178.613 176.870 0.028 0.000 1.072 220 L CA 1.912 56.759 54.840 0.011 0.000 0.755 220 L CB -0.719 41.335 42.059 -0.008 0.000 0.889 220 L HN 0.208 nan 8.230 nan 0.000 0.432 221 D N -0.898 119.537 120.400 0.059 0.000 2.127 221 D HA -0.255 4.385 4.640 0.000 0.000 0.190 221 D C 2.208 178.636 176.300 0.214 0.000 1.000 221 D CA 1.548 55.647 54.000 0.164 0.000 0.839 221 D CB -0.434 40.493 40.800 0.212 0.000 0.955 221 D HN 0.187 nan 8.370 nan 0.000 0.446 222 L N 0.578 121.890 121.223 0.150 0.000 1.990 222 L HA -0.163 4.177 4.340 0.000 0.000 0.213 222 L C 2.349 179.298 176.870 0.132 0.000 1.072 222 L CA 1.276 56.207 54.840 0.152 0.000 0.755 222 L CB -0.969 41.170 42.059 0.135 0.000 0.889 222 L HN 0.051 nan 8.230 nan 0.000 0.432 223 L N -0.963 120.314 121.223 0.091 0.000 1.990 223 L HA -0.270 4.070 4.340 0.000 0.000 0.213 223 L C 2.444 179.353 176.870 0.065 0.000 1.072 223 L CA 1.892 56.771 54.840 0.064 0.000 0.755 223 L CB -0.858 41.223 42.059 0.036 0.000 0.889 223 L HN 0.326 nan 8.230 nan 0.000 0.432 224 L N -1.165 120.092 121.223 0.056 0.000 2.012 224 L HA -0.266 4.074 4.340 0.000 0.000 0.210 224 L C 2.539 179.500 176.870 0.152 0.000 1.073 224 L CA 1.747 56.612 54.840 0.042 0.000 0.748 224 L CB -0.624 41.378 42.059 -0.095 0.000 0.891 224 L HN 0.454 nan 8.230 nan 0.000 0.431 225 A N -0.651 122.326 122.820 0.263 0.000 1.883 225 A HA -0.311 4.009 4.320 0.000 0.000 0.217 225 A C 2.043 179.709 177.584 0.136 0.000 1.186 225 A CA 1.992 54.180 52.037 0.251 0.000 0.624 225 A CB -0.606 18.517 19.000 0.204 0.000 0.822 225 A HN 0.595 nan 8.150 nan 0.000 0.444 226 Q N -0.735 119.131 119.800 0.109 0.000 2.002 226 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 226 Q C 2.463 178.500 176.000 0.061 0.000 0.988 226 Q CA 1.722 57.569 55.803 0.074 0.000 0.843 226 Q CB -0.468 28.310 28.738 0.067 0.000 0.908 226 Q HN 0.680 nan 8.270 nan 0.000 0.420 227 A N 0.615 123.470 122.820 0.058 0.000 1.986 227 A HA -0.209 4.111 4.320 0.000 0.000 0.220 227 A C 2.018 179.630 177.584 0.047 0.000 1.171 227 A CA 1.382 53.444 52.037 0.043 0.000 0.640 227 A CB -0.728 18.291 19.000 0.031 0.000 0.811 227 A HN 0.345 nan 8.150 nan 0.000 0.451 228 I N -0.015 120.597 120.570 0.070 0.000 2.162 228 I HA -0.207 3.964 4.170 0.000 0.000 0.238 228 I C 2.597 178.747 176.117 0.055 0.000 1.076 228 I CA 1.427 62.771 61.300 0.073 0.000 1.353 228 I CB -0.655 37.417 38.000 0.119 0.000 1.063 228 I HN 0.335 nan 8.210 nan 0.000 0.408 229 V N 0.727 120.674 119.914 0.054 0.000 2.250 229 V HA -0.216 3.904 4.120 0.000 0.000 0.250 229 V C 1.640 177.751 176.094 0.028 0.000 1.060 229 V CA 1.609 63.931 62.300 0.036 0.000 1.030 229 V CB -1.001 30.840 31.823 0.031 0.000 0.643 229 V HN 0.536 nan 8.190 nan 0.000 0.445 230 R N 2.546 123.062 120.500 0.028 0.000 2.825 230 R HA 0.573 4.913 4.340 0.000 0.000 0.261 230 R C -0.152 176.161 176.300 0.021 0.000 1.341 230 R CA 0.372 56.484 56.100 0.021 0.000 1.353 230 R CB -0.123 30.188 30.300 0.018 0.000 1.191 230 R HN 0.512 nan 8.270 nan 0.000 0.590 231 G N 0.000 108.812 108.800 0.020 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 45.111 45.100 0.018 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925