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 2h6j_1_D DATA FIRST_RESID 9 DATA SEQUENCE AEQIMRDRSE LARKGIARGR SVVVLTFRDG VLFVAENPST ALHKVSELYD DATA SEQUENCE RLGFAAVGKY NEFENLRRAG IVHADMRGYS YDRRDVTGRS LANAYAQTLG DATA SEQUENCE TIFTEQPKPY EVEICVAEVG RVGSPKAPQL YRITYDGSIV DEQHFVVMGG DATA SEQUENCE TTEPIATAMR ESYRADLDLE AAVGIAVNAL RQGGXXXXXX XXVDVASLEV DATA SEQUENCE AVLDQSRPRR AFRRIAGTAL EQLVPAE 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.591 177.584 0.012 0.000 1.274 9 A CA 0.000 52.043 52.037 0.010 0.000 0.836 9 A CB 0.000 19.004 19.000 0.007 0.000 0.831 10 E N 0.713 120.922 120.200 0.015 0.000 1.160 10 E HA -0.111 4.239 4.350 0.000 0.000 0.206 10 E C 0.387 177.006 176.600 0.031 0.000 0.973 10 E CA 0.625 57.037 56.400 0.020 0.000 0.950 10 E CB -1.215 28.497 29.700 0.021 0.000 4.871 10 E HN 0.782 nan 8.360 nan 0.000 0.589 11 Q N 1.063 120.883 119.800 0.033 0.000 2.294 11 Q HA 0.340 4.680 4.340 0.000 0.000 0.256 11 Q C 1.527 177.554 176.000 0.046 0.000 0.907 11 Q CA 0.005 55.836 55.803 0.046 0.000 0.954 11 Q CB 0.009 28.773 28.738 0.042 0.000 1.102 11 Q HN 0.698 nan 8.270 nan 0.000 0.429 12 I N -0.191 120.398 120.570 0.031 0.000 2.361 12 I HA -0.208 3.962 4.170 0.000 0.000 0.251 12 I C 1.775 177.908 176.117 0.026 0.000 1.133 12 I CA 0.855 62.162 61.300 0.012 0.000 1.413 12 I CB -0.750 37.243 38.000 -0.011 0.000 1.073 12 I HN 0.220 nan 8.210 nan 0.000 0.424 13 M N 0.727 120.367 119.600 0.066 0.000 2.144 13 M HA -0.231 4.249 4.480 0.000 0.000 0.260 13 M C 2.718 179.140 176.300 0.202 0.000 1.067 13 M CA 2.146 57.547 55.300 0.168 0.000 1.095 13 M CB -1.989 30.755 32.600 0.240 0.000 1.365 13 M HN 0.410 nan 8.290 nan 0.000 0.406 14 R N 0.879 121.456 120.500 0.129 0.000 2.080 14 R HA -0.181 4.159 4.340 0.000 0.000 0.236 14 R C 1.839 178.202 176.300 0.105 0.000 1.137 14 R CA 2.382 58.552 56.100 0.117 0.000 0.943 14 R CB -2.053 28.292 30.300 0.075 0.000 0.846 14 R HN 0.515 nan 8.270 nan 0.000 0.431 15 D N -0.253 120.185 120.400 0.064 0.000 2.095 15 D HA -0.135 4.505 4.640 0.000 0.000 0.192 15 D C 2.210 178.530 176.300 0.034 0.000 0.990 15 D CA 1.668 55.689 54.000 0.035 0.000 0.836 15 D CB -0.242 40.564 40.800 0.009 0.000 0.979 15 D HN 0.477 nan 8.370 nan 0.000 0.447 16 R N 0.721 121.221 120.500 -0.001 0.000 2.159 16 R HA -0.207 4.133 4.340 0.000 0.000 0.249 16 R C 2.455 178.811 176.300 0.093 0.000 1.136 16 R CA 1.677 57.742 56.100 -0.057 0.000 0.951 16 R CB -0.847 29.261 30.300 -0.320 0.000 0.876 16 R HN 0.107 nan 8.270 nan 0.000 0.440 17 S N 0.238 116.125 115.700 0.313 0.000 2.369 17 S HA -0.283 4.187 4.470 0.000 0.000 0.225 17 S C 2.479 177.105 174.600 0.043 0.000 1.043 17 S CA 2.119 60.576 58.200 0.428 0.000 1.074 17 S CB -0.568 62.905 63.200 0.454 0.000 0.962 17 S HN 0.708 nan 8.310 nan 0.000 0.433 18 E N 1.310 121.544 120.200 0.056 0.000 2.097 18 E HA -0.159 4.191 4.350 0.000 0.000 0.196 18 E C 1.919 178.484 176.600 -0.059 0.000 1.000 18 E CA 1.558 57.956 56.400 -0.004 0.000 0.804 18 E CB -1.132 28.580 29.700 0.020 0.000 0.740 18 E HN 0.518 nan 8.360 nan 0.000 0.454 19 L N -0.420 120.776 121.223 -0.045 0.000 1.997 19 L HA -0.201 4.139 4.340 0.000 0.000 0.216 19 L C 2.898 179.703 176.870 -0.109 0.000 1.074 19 L CA 2.159 56.965 54.840 -0.056 0.000 0.763 19 L CB -0.420 41.616 42.059 -0.038 0.000 0.890 19 L HN 0.465 nan 8.230 nan 0.000 0.434 20 A N -0.178 122.514 122.820 -0.212 0.000 1.841 20 A HA -0.230 4.090 4.320 0.000 0.000 0.214 20 A C 2.608 179.966 177.584 -0.377 0.000 1.195 20 A CA 2.428 54.247 52.037 -0.364 0.000 0.611 20 A CB -1.070 17.460 19.000 -0.783 0.000 0.835 20 A HN 0.489 nan 8.150 nan 0.000 0.443 21 R N -0.977 119.234 120.500 -0.481 0.000 2.113 21 R HA -0.228 4.112 4.340 0.000 0.000 0.244 21 R C 2.538 178.783 176.300 -0.091 0.000 1.142 21 R CA 3.526 59.497 56.100 -0.215 0.000 0.953 21 R CB -1.925 28.317 30.300 -0.096 0.000 0.860 21 R HN 0.846 nan 8.270 nan 0.000 0.438 22 K N -0.166 120.186 120.400 -0.080 0.000 2.026 22 K HA 0.060 4.380 4.320 0.000 0.000 0.208 22 K C 2.827 179.411 176.600 -0.027 0.000 1.048 22 K CA 1.718 57.983 56.287 -0.037 0.000 0.929 22 K CB -1.615 30.867 32.500 -0.030 0.000 0.713 22 K HN 0.737 nan 8.250 nan 0.000 0.439 23 G N 0.813 109.589 108.800 -0.039 0.000 2.422 23 G HA2 -0.133 3.827 3.960 0.000 0.000 0.218 23 G HA3 -0.133 3.827 3.960 0.000 0.000 0.218 23 G C 1.802 176.707 174.900 0.008 0.000 1.146 23 G CA 1.077 46.168 45.100 -0.015 0.000 0.769 23 G HN 0.525 nan 8.290 nan 0.000 0.547 24 I N 1.165 121.735 120.570 0.000 0.000 2.193 24 I HA -0.103 4.067 4.170 0.000 0.000 0.240 24 I C 3.320 179.456 176.117 0.032 0.000 1.084 24 I CA 0.829 62.150 61.300 0.034 0.000 1.365 24 I CB -0.384 37.640 38.000 0.040 0.000 1.064 24 I HN 0.231 nan 8.210 nan 0.000 0.410 25 A N 1.264 124.094 122.820 0.017 0.000 1.859 25 A HA -0.255 4.065 4.320 0.000 0.000 0.217 25 A C 2.289 179.884 177.584 0.019 0.000 1.198 25 A CA 2.414 54.462 52.037 0.018 0.000 0.629 25 A CB -1.268 17.738 19.000 0.010 0.000 0.830 25 A HN 0.446 nan 8.150 nan 0.000 0.446 26 R N 0.594 121.103 120.500 0.015 0.000 5.015 26 R HA 0.430 4.770 4.340 0.000 0.000 0.181 26 R C 0.532 176.847 176.300 0.025 0.000 2.160 26 R CA 0.917 57.027 56.100 0.016 0.000 1.752 26 R CB -1.936 28.370 30.300 0.011 0.000 1.324 26 R HN 1.470 nan 8.270 nan 0.000 0.820 27 G N -1.800 107.019 108.800 0.032 0.000 2.646 27 G HA2 0.600 4.560 3.960 0.000 0.000 0.291 27 G HA3 0.600 4.560 3.960 0.000 0.000 0.291 27 G C -0.101 174.823 174.900 0.041 0.000 1.445 27 G CA -0.186 44.940 45.100 0.043 0.000 0.814 27 G HN 0.904 nan 8.290 nan 0.000 0.495 28 R N -0.400 120.127 120.500 0.045 0.000 2.973 28 R HA 0.582 4.922 4.340 0.000 0.000 0.277 28 R C 0.588 176.907 176.300 0.032 0.000 1.000 28 R CA 1.028 57.151 56.100 0.037 0.000 1.175 28 R CB -0.559 29.767 30.300 0.043 0.000 1.113 28 R HN 1.228 nan 8.270 nan 0.000 0.495 29 S N -1.650 114.064 115.700 0.024 0.000 2.634 29 S HA 0.767 5.237 4.470 0.000 0.000 0.296 29 S C -1.045 173.563 174.600 0.014 0.000 1.104 29 S CA -0.453 57.758 58.200 0.017 0.000 0.920 29 S CB 2.157 65.365 63.200 0.013 0.000 1.111 29 S HN 0.717 nan 8.310 nan 0.000 0.493 30 V N 1.250 121.169 119.914 0.009 0.000 2.962 30 V HA 0.722 4.842 4.120 0.000 0.000 0.313 30 V C -1.109 174.994 176.094 0.015 0.000 1.099 30 V CA -0.678 61.632 62.300 0.016 0.000 0.971 30 V CB 2.074 33.903 31.823 0.009 0.000 1.028 30 V HN 0.670 nan 8.190 nan 0.000 0.430 31 V N 2.683 122.610 119.914 0.021 0.000 2.638 31 V HA 0.650 4.770 4.120 0.000 0.000 0.306 31 V C -0.758 175.327 176.094 -0.015 0.000 1.052 31 V CA -0.578 61.730 62.300 0.013 0.000 0.885 31 V CB 2.022 33.853 31.823 0.013 0.000 0.999 31 V HN 0.602 nan 8.190 nan 0.000 0.424 32 V N 5.750 125.636 119.914 -0.047 0.000 2.656 32 V HA 0.724 4.844 4.120 0.000 0.000 0.307 32 V C -0.710 175.319 176.094 -0.110 0.000 1.051 32 V CA -0.556 61.621 62.300 -0.205 0.000 0.893 32 V CB 1.740 33.396 31.823 -0.279 0.000 0.999 32 V HN 0.810 nan 8.190 nan 0.000 0.426 33 L N 1.855 122.983 121.223 -0.159 0.000 2.376 33 L HA 0.864 5.204 4.340 0.000 0.000 0.258 33 L C -0.240 176.491 176.870 -0.232 0.000 1.013 33 L CA -0.573 54.182 54.840 -0.142 0.000 0.822 33 L CB 1.705 43.898 42.059 0.223 0.000 1.388 33 L HN 0.403 nan 8.230 nan 0.000 0.413 34 T N 2.352 116.584 114.554 -0.537 0.000 2.744 34 T HA 0.708 5.058 4.350 0.000 0.000 0.291 34 T C -0.439 174.208 174.700 -0.087 0.000 0.957 34 T CA 0.043 61.949 62.100 -0.323 0.000 1.002 34 T CB 0.314 68.933 68.868 -0.416 0.000 0.919 34 T HN 0.634 nan 8.240 nan 0.000 0.468 35 F N 1.116 120.963 119.950 -0.171 0.000 3.585 35 F HA 0.768 5.295 4.527 0.000 0.000 0.307 35 F C 1.593 177.363 175.800 -0.049 0.000 1.405 35 F CA -0.790 57.161 58.000 -0.081 0.000 0.986 35 F CB -0.269 38.711 39.000 -0.035 0.000 1.695 35 F HN 0.349 nan 8.300 nan 0.000 0.470 36 R N 0.404 120.889 120.500 -0.024 0.000 2.052 36 R HA 0.063 4.403 4.340 0.000 0.000 0.226 36 R C 1.385 177.412 176.300 -0.455 0.000 1.145 36 R CA 2.004 58.021 56.100 -0.139 0.000 0.952 36 R CB -2.110 28.267 30.300 0.128 0.000 0.847 36 R HN 0.746 nan 8.270 nan 0.000 0.431 37 D N -1.188 118.718 120.400 -0.824 0.000 2.178 37 D HA 0.085 4.725 4.640 0.000 0.000 0.202 37 D C 1.340 177.244 176.300 -0.660 0.000 0.974 37 D CA 2.029 55.668 54.000 -0.601 0.000 0.841 37 D CB 0.412 41.020 40.800 -0.320 0.000 0.953 37 D HN 0.654 nan 8.370 nan 0.000 0.478 38 G N -1.202 106.932 108.800 -1.110 0.000 2.911 38 G HA2 0.046 4.006 3.960 0.000 0.000 0.103 38 G HA3 0.046 4.006 3.960 0.000 0.000 0.103 38 G C -0.921 173.724 174.900 -0.424 0.000 2.154 38 G CA 0.061 44.827 45.100 -0.557 0.000 1.076 38 G HN 0.125 nan 8.290 nan 0.000 0.296 39 V N 1.129 120.939 119.914 -0.172 0.000 2.851 39 V HA 0.703 4.823 4.120 0.000 0.000 0.307 39 V C -1.419 174.784 176.094 0.182 0.000 1.129 39 V CA -0.526 61.787 62.300 0.021 0.000 0.932 39 V CB 1.998 33.791 31.823 -0.051 0.000 1.024 39 V HN 0.811 nan 8.190 nan 0.000 0.426 40 L N 4.511 125.782 121.223 0.080 0.000 2.346 40 L HA 0.755 5.096 4.340 0.000 0.000 0.276 40 L C -1.398 175.305 176.870 -0.279 0.000 1.006 40 L CA 0.027 54.867 54.840 -0.001 0.000 0.817 40 L CB 1.487 43.503 42.059 -0.071 0.000 1.272 40 L HN 0.489 nan 8.230 nan 0.000 0.421 41 F N 5.137 125.099 119.950 0.018 0.000 2.347 41 F HA 0.566 5.093 4.527 -0.000 0.000 0.366 41 F C -0.346 175.450 175.800 -0.008 0.000 1.107 41 F CA -0.685 57.323 58.000 0.014 0.000 1.058 41 F CB 1.614 40.632 39.000 0.031 0.000 1.236 41 F HN 0.096 nan 8.300 nan 0.000 0.456 42 V N 3.126 123.110 119.914 0.117 0.000 2.407 42 V HA 0.881 5.001 4.120 0.000 0.000 0.291 42 V C -0.378 175.757 176.094 0.069 0.000 1.018 42 V CA -0.786 61.555 62.300 0.069 0.000 0.842 42 V CB 1.312 33.145 31.823 0.017 0.000 0.996 42 V HN 0.811 nan 8.190 nan 0.000 0.426 43 A N 3.043 125.905 122.820 0.069 0.000 2.488 43 A HA 0.794 5.114 4.320 0.000 0.000 0.298 43 A C -0.073 177.540 177.584 0.049 0.000 1.044 43 A CA -0.143 51.928 52.037 0.056 0.000 0.693 43 A CB 1.391 20.430 19.000 0.064 0.000 1.272 43 A HN 1.136 nan 8.150 nan 0.000 0.402 44 E N 1.334 121.557 120.200 0.038 0.000 2.406 44 E HA 0.315 4.665 4.350 0.000 0.000 0.247 44 E C -0.366 176.262 176.600 0.047 0.000 1.160 44 E CA 0.487 56.909 56.400 0.036 0.000 0.950 44 E CB -0.243 29.474 29.700 0.029 0.000 0.993 44 E HN 0.654 nan 8.360 nan 0.000 0.472 45 N N 3.523 122.253 118.700 0.051 0.000 2.648 45 N HA 0.269 5.009 4.740 0.000 0.000 0.261 45 N C -1.923 173.618 175.510 0.050 0.000 1.138 45 N CA -1.893 51.194 53.050 0.062 0.000 0.804 45 N CB 2.058 40.600 38.487 0.091 0.000 1.237 45 N HN 0.194 nan 8.380 nan 0.000 0.532 46 P HA -0.112 nan 4.420 nan 0.000 0.218 46 P C 0.430 177.743 177.300 0.023 0.000 1.148 46 P CA 0.586 63.701 63.100 0.025 0.000 0.822 46 P CB 0.224 31.933 31.700 0.016 0.000 0.784 47 S N 0.024 115.735 115.700 0.019 0.000 2.558 47 S HA 0.058 4.528 4.470 0.000 0.000 0.291 47 S C 1.500 176.120 174.600 0.033 0.000 1.306 47 S CA 0.576 58.779 58.200 0.005 0.000 1.056 47 S CB 0.076 63.260 63.200 -0.026 0.000 0.836 47 S HN 0.350 nan 8.310 nan 0.000 0.504 48 T N 1.668 116.233 114.554 0.018 0.000 3.037 48 T HA 0.399 4.749 4.350 0.000 0.000 0.251 48 T C 1.232 175.951 174.700 0.031 0.000 1.079 48 T CA 0.448 62.570 62.100 0.037 0.000 1.067 48 T CB 0.049 68.930 68.868 0.021 0.000 0.948 48 T HN 0.631 nan 8.240 nan 0.000 0.496 49 A N 1.309 124.115 122.820 -0.024 0.000 1.997 49 A HA 0.577 4.897 4.320 0.000 0.000 0.198 49 A C 0.805 178.252 177.584 -0.228 0.000 1.449 49 A CA -0.247 51.732 52.037 -0.096 0.000 0.908 49 A CB 0.148 19.102 19.000 -0.076 0.000 0.984 49 A HN 0.469 nan 8.150 nan 0.000 0.487 50 L N 3.301 124.423 121.223 -0.168 0.000 2.282 50 L HA 0.360 4.700 4.340 0.000 0.000 0.287 50 L C -0.388 176.479 176.870 -0.004 0.000 1.075 50 L CA -0.956 53.775 54.840 -0.181 0.000 0.839 50 L CB 0.031 41.870 42.059 -0.366 0.000 1.219 50 L HN 0.303 nan 8.230 nan 0.000 0.434 51 H N 2.643 121.810 119.070 0.161 0.000 2.730 51 H HA 0.219 4.775 4.556 0.000 0.000 0.376 51 H C 0.753 176.262 175.328 0.302 0.000 1.299 51 H CA 0.120 56.284 56.048 0.194 0.000 1.447 51 H CB 0.673 30.545 29.762 0.182 0.000 1.493 51 H HN 0.585 nan 8.280 nan 0.000 0.619 52 K N 0.494 121.113 120.400 0.365 0.000 2.491 52 K HA 0.419 4.739 4.320 0.000 0.000 0.211 52 K C 0.188 176.872 176.600 0.140 0.000 1.210 52 K CA 0.295 56.719 56.287 0.227 0.000 1.003 52 K CB 0.306 32.872 32.500 0.110 0.000 1.009 52 K HN 0.288 nan 8.250 nan 0.000 0.577 53 V N 0.820 120.842 119.914 0.180 0.000 2.735 53 V HA 0.778 4.898 4.120 0.000 0.000 0.310 53 V C -0.618 175.580 176.094 0.173 0.000 1.061 53 V CA -0.626 61.738 62.300 0.106 0.000 0.913 53 V CB 1.649 33.468 31.823 -0.006 0.000 1.005 53 V HN 0.359 nan 8.190 nan 0.000 0.428 54 S N 2.107 117.872 115.700 0.108 0.000 2.579 54 S HA 0.465 4.935 4.470 0.000 0.000 0.272 54 S C -0.938 173.261 174.600 -0.667 0.000 1.141 54 S CA -0.671 57.437 58.200 -0.154 0.000 0.843 54 S CB 1.917 65.091 63.200 -0.044 0.000 1.122 54 S HN 0.942 nan 8.310 nan 0.000 0.468 55 E N 2.205 121.641 120.200 -1.274 0.000 2.265 55 E HA 0.439 4.789 4.350 0.000 0.000 0.272 55 E C 0.949 177.279 176.600 -0.450 0.000 1.067 55 E CA -0.057 55.570 56.400 -1.287 0.000 0.900 55 E CB 0.677 29.778 29.700 -0.999 0.000 1.017 55 E HN 0.652 nan 8.360 nan 0.000 0.431 56 L N 5.046 126.157 121.223 -0.186 0.000 2.200 56 L HA 0.156 4.497 4.340 0.000 0.000 0.200 56 L C 0.691 177.637 176.870 0.127 0.000 1.072 56 L CA 1.080 55.915 54.840 -0.008 0.000 0.787 56 L CB -0.893 41.245 42.059 0.132 0.000 0.957 56 L HN 0.763 nan 8.230 nan 0.000 0.459 57 Y N -1.948 118.329 120.300 -0.039 0.000 3.097 57 Y HA 0.445 4.995 4.550 0.000 0.000 0.291 57 Y C 0.982 176.889 175.900 0.013 0.000 1.799 57 Y CA -0.617 57.476 58.100 -0.013 0.000 1.074 57 Y CB 0.121 38.591 38.460 0.015 0.000 1.789 57 Y HN 0.098 nan 8.280 nan 0.000 0.446 58 D N 0.224 120.302 120.400 -0.537 0.000 2.084 58 D HA -0.069 4.571 4.640 0.000 0.000 0.194 58 D C 0.680 176.965 176.300 -0.026 0.000 0.990 58 D CA 1.630 55.444 54.000 -0.310 0.000 0.826 58 D CB 0.172 40.769 40.800 -0.337 0.000 0.971 58 D HN 0.228 nan 8.370 nan 0.000 0.453 59 R N -0.111 120.439 120.500 0.083 0.000 2.700 59 R HA 0.371 4.711 4.340 0.000 0.000 0.399 59 R C -0.449 175.964 176.300 0.188 0.000 1.115 59 R CA -0.204 55.972 56.100 0.125 0.000 1.058 59 R CB 0.486 30.850 30.300 0.108 0.000 1.389 59 R HN 0.140 nan 8.270 nan 0.000 0.582 60 L N -0.287 121.065 121.223 0.215 0.000 2.409 60 L HA 0.690 5.030 4.340 0.000 0.000 0.272 60 L C 0.256 177.274 176.870 0.248 0.000 0.980 60 L CA -0.971 54.020 54.840 0.253 0.000 0.826 60 L CB 2.471 44.689 42.059 0.266 0.000 1.268 60 L HN 0.110 nan 8.230 nan 0.000 0.407 61 G N 1.469 110.471 108.800 0.336 0.000 2.473 61 G HA2 0.729 4.689 3.960 0.000 0.000 0.321 61 G HA3 0.729 4.689 3.960 0.000 0.000 0.321 61 G C -2.011 173.078 174.900 0.316 0.000 1.200 61 G CA -0.371 44.904 45.100 0.291 0.000 0.963 61 G HN 0.349 nan 8.290 nan 0.000 0.483 62 F N 0.608 120.515 119.950 -0.071 0.000 2.581 62 F HA 0.788 5.315 4.527 -0.000 0.000 0.311 62 F C -0.601 175.157 175.800 -0.070 0.000 1.113 62 F CA -0.967 57.039 58.000 0.010 0.000 0.935 62 F CB 2.010 41.033 39.000 0.037 0.000 1.232 62 F HN 0.869 nan 8.300 nan 0.000 0.445 63 A N 3.654 126.132 122.820 -0.570 0.000 2.574 63 A HA 1.004 5.324 4.320 0.000 0.000 0.297 63 A C -1.794 175.329 177.584 -0.769 0.000 1.062 63 A CA -0.060 51.708 52.037 -0.448 0.000 0.686 63 A CB 1.301 20.323 19.000 0.038 0.000 1.285 63 A HN 1.914 nan 8.150 nan 0.000 0.403 64 A N 0.046 122.453 122.820 -0.687 0.000 2.533 64 A HA 0.977 5.297 4.320 0.000 0.000 0.293 64 A C -0.844 176.366 177.584 -0.623 0.000 1.228 64 A CA -0.064 51.577 52.037 -0.661 0.000 0.689 64 A CB 1.026 19.609 19.000 -0.695 0.000 1.303 64 A HN 2.393 nan 8.150 nan 0.000 0.444 65 V N -3.391 116.294 119.914 -0.382 0.000 3.077 65 V HA 0.975 5.095 4.120 0.000 0.000 0.299 65 V C 0.066 176.263 176.094 0.172 0.000 1.276 65 V CA 0.181 62.403 62.300 -0.130 0.000 0.993 65 V CB 0.809 32.606 31.823 -0.043 0.000 1.076 65 V HN 2.862 nan 8.190 nan 0.000 0.434 66 G N 0.696 109.697 108.800 0.335 0.000 2.250 66 G HA2 0.524 4.484 3.960 0.000 0.000 0.252 66 G HA3 0.524 4.484 3.960 0.000 0.000 0.252 66 G C -0.272 174.827 174.900 0.331 0.000 1.325 66 G CA 0.165 45.443 45.100 0.297 0.000 1.091 66 G HN 1.858 nan 8.290 nan 0.000 0.476 67 K N -0.747 119.727 120.400 0.124 0.000 2.416 67 K HA 0.548 4.868 4.320 0.000 0.000 0.283 67 K C 0.895 177.310 176.600 -0.308 0.000 1.037 67 K CA 0.615 56.887 56.287 -0.026 0.000 0.995 67 K CB 0.158 32.593 32.500 -0.109 0.000 0.938 67 K HN 1.436 nan 8.250 nan 0.000 0.475 68 Y N 3.357 123.365 120.300 -0.486 0.000 1.974 68 Y HA -0.444 4.106 4.550 0.000 0.000 0.255 68 Y C 2.417 177.746 175.900 -0.953 0.000 1.125 68 Y CA 3.428 60.924 58.100 -1.006 0.000 1.085 68 Y CB -0.287 37.950 38.460 -0.371 0.000 0.957 68 Y HN 0.968 nan 8.280 nan 0.000 0.484 69 N N 0.508 118.897 118.700 -0.519 0.000 2.112 69 N HA -0.319 4.421 4.740 0.000 0.000 0.200 69 N C 1.602 176.812 175.510 -0.500 0.000 1.011 69 N CA 2.497 55.261 53.050 -0.477 0.000 0.891 69 N CB -1.125 37.227 38.487 -0.224 0.000 1.060 69 N HN 0.671 nan 8.380 nan 0.000 0.478 70 E N 0.340 120.234 120.200 -0.510 0.000 2.038 70 E HA -0.167 4.183 4.350 0.000 0.000 0.195 70 E C 2.010 178.527 176.600 -0.138 0.000 1.000 70 E CA 1.831 57.920 56.400 -0.518 0.000 0.803 70 E CB -0.367 28.815 29.700 -0.863 0.000 0.750 70 E HN 0.680 nan 8.360 nan 0.000 0.448 71 F N 1.144 121.094 119.950 0.001 0.000 2.456 71 F HA 0.095 4.622 4.527 -0.000 0.000 0.298 71 F C 1.971 177.830 175.800 0.097 0.000 1.104 71 F CA 0.808 58.895 58.000 0.144 0.000 1.435 71 F CB -0.598 38.500 39.000 0.163 0.000 1.078 71 F HN -0.109 nan 8.300 nan 0.000 0.546 72 E N 1.519 121.534 120.200 -0.308 0.000 2.058 72 E HA -0.237 4.113 4.350 0.000 0.000 0.194 72 E C 1.733 178.290 176.600 -0.072 0.000 0.997 72 E CA 2.000 58.242 56.400 -0.262 0.000 0.801 72 E CB -0.557 28.660 29.700 -0.807 0.000 0.746 72 E HN 0.441 nan 8.360 nan 0.000 0.450 73 N N -0.155 118.513 118.700 -0.053 0.000 2.005 73 N HA -0.174 4.566 4.740 0.000 0.000 0.199 73 N C 1.742 177.318 175.510 0.111 0.000 1.054 73 N CA 1.923 54.998 53.050 0.043 0.000 0.864 73 N CB -0.452 38.117 38.487 0.136 0.000 1.063 73 N HN 0.169 nan 8.380 nan 0.000 0.428 74 L N 0.329 121.703 121.223 0.251 0.000 2.263 74 L HA -0.190 4.150 4.340 0.000 0.000 0.216 74 L C 2.577 179.617 176.870 0.283 0.000 1.111 74 L CA 0.905 55.979 54.840 0.389 0.000 0.773 74 L CB -0.339 42.035 42.059 0.525 0.000 0.906 74 L HN 0.256 nan 8.230 nan 0.000 0.439 75 R N 0.533 121.054 120.500 0.036 0.000 2.055 75 R HA -0.106 4.234 4.340 0.000 0.000 0.228 75 R C 2.455 178.568 176.300 -0.312 0.000 1.143 75 R CA 1.304 57.063 56.100 -0.568 0.000 0.945 75 R CB -0.121 29.912 30.300 -0.445 0.000 0.841 75 R HN 0.327 nan 8.270 nan 0.000 0.429 76 R N 0.180 120.594 120.500 -0.143 0.000 2.094 76 R HA -0.136 4.204 4.340 0.000 0.000 0.239 76 R C 2.349 178.606 176.300 -0.072 0.000 1.137 76 R CA 1.602 57.645 56.100 -0.094 0.000 0.943 76 R CB -0.701 29.565 30.300 -0.057 0.000 0.850 76 R HN 0.265 nan 8.270 nan 0.000 0.433 77 A N 1.027 123.825 122.820 -0.037 0.000 1.997 77 A HA -0.180 4.140 4.320 0.000 0.000 0.221 77 A C 2.366 179.893 177.584 -0.095 0.000 1.172 77 A CA 2.087 54.097 52.037 -0.045 0.000 0.645 77 A CB -1.149 17.840 19.000 -0.019 0.000 0.813 77 A HN 0.540 nan 8.150 nan 0.000 0.454 78 G N -0.102 108.631 108.800 -0.112 0.000 2.424 78 G HA2 -0.068 3.892 3.960 0.000 0.000 0.214 78 G HA3 -0.068 3.892 3.960 0.000 0.000 0.214 78 G C 1.405 176.256 174.900 -0.081 0.000 1.202 78 G CA 0.831 45.844 45.100 -0.145 0.000 0.793 78 G HN 0.332 nan 8.290 nan 0.000 0.534 79 I N 1.051 121.562 120.570 -0.098 0.000 2.182 79 I HA -0.216 3.954 4.170 0.000 0.000 0.248 79 I C 2.855 178.945 176.117 -0.046 0.000 1.073 79 I CA 1.117 62.379 61.300 -0.063 0.000 1.335 79 I CB -1.219 36.732 38.000 -0.081 0.000 1.031 79 I HN 0.034 nan 8.210 nan 0.000 0.420 80 V N 0.140 120.022 119.914 -0.053 0.000 2.255 80 V HA -0.275 3.845 4.120 0.000 0.000 0.243 80 V C 2.539 178.594 176.094 -0.065 0.000 1.038 80 V CA 2.051 64.320 62.300 -0.052 0.000 1.008 80 V CB -0.919 30.878 31.823 -0.043 0.000 0.645 80 V HN 0.431 nan 8.190 nan 0.000 0.449 81 H N 0.389 119.375 119.070 -0.140 0.000 2.492 81 H HA -0.144 4.412 4.556 -0.000 0.000 0.296 81 H C 1.945 177.166 175.328 -0.177 0.000 1.095 81 H CA 1.629 57.584 56.048 -0.155 0.000 1.281 81 H CB -0.041 29.600 29.762 -0.203 0.000 1.374 81 H HN 0.417 nan 8.280 nan 0.000 0.545 82 A N 0.109 122.791 122.820 -0.229 0.000 1.835 82 A HA -0.094 4.226 4.320 0.000 0.000 0.213 82 A C 2.181 179.473 177.584 -0.487 0.000 1.210 82 A CA 1.218 52.997 52.037 -0.430 0.000 0.605 82 A CB -0.477 18.299 19.000 -0.373 0.000 0.860 82 A HN 0.442 nan 8.150 nan 0.000 0.447 83 D N -0.426 119.837 120.400 -0.228 0.000 2.133 83 D HA -0.193 4.447 4.640 0.000 0.000 0.192 83 D C 1.992 178.249 176.300 -0.072 0.000 1.001 83 D CA 1.342 55.312 54.000 -0.051 0.000 0.844 83 D CB -0.309 40.496 40.800 0.009 0.000 0.944 83 D HN 0.188 nan 8.370 nan 0.000 0.447 84 M N 0.309 119.832 119.600 -0.128 0.000 2.163 84 M HA -0.204 4.276 4.480 0.000 0.000 0.258 84 M C 2.289 178.557 176.300 -0.053 0.000 1.071 84 M CA 1.633 56.875 55.300 -0.097 0.000 1.093 84 M CB -0.964 31.543 32.600 -0.155 0.000 1.285 84 M HN 0.020 nan 8.290 nan 0.000 0.420 85 R N -0.784 119.619 120.500 -0.162 0.000 2.103 85 R HA -0.153 4.187 4.340 0.000 0.000 0.242 85 R C 2.290 178.636 176.300 0.077 0.000 1.142 85 R CA 1.505 57.597 56.100 -0.013 0.000 0.960 85 R CB -0.969 29.224 30.300 -0.178 0.000 0.858 85 R HN 0.614 nan 8.270 nan 0.000 0.439 86 G N -0.198 108.578 108.800 -0.040 0.000 2.440 86 G HA2 -0.329 3.631 3.960 0.000 0.000 0.218 86 G HA3 -0.329 3.631 3.960 0.000 0.000 0.218 86 G C 1.235 176.238 174.900 0.172 0.000 1.154 86 G CA 0.826 45.984 45.100 0.098 0.000 0.767 86 G HN 0.375 nan 8.290 nan 0.000 0.552 87 Y N 1.108 121.420 120.300 0.019 0.000 2.206 87 Y HA 0.035 4.585 4.550 0.000 0.000 0.292 87 Y C 3.147 179.023 175.900 -0.040 0.000 1.123 87 Y CA 1.585 59.685 58.100 -0.000 0.000 1.142 87 Y CB -0.368 38.080 38.460 -0.021 0.000 1.006 87 Y HN 0.224 nan 8.280 nan 0.000 0.518 88 S N -1.009 114.731 115.700 0.067 0.000 2.370 88 S HA -0.181 4.289 4.470 0.000 0.000 0.226 88 S C 0.958 175.340 174.600 -0.364 0.000 1.033 88 S CA 1.935 60.007 58.200 -0.214 0.000 1.011 88 S CB -0.308 62.712 63.200 -0.300 0.000 0.852 88 S HN 0.553 nan 8.310 nan 0.000 0.457 89 Y N -0.375 119.888 120.300 -0.062 0.000 2.797 89 Y HA 0.550 5.100 4.550 -0.000 0.000 0.120 89 Y C -0.082 175.789 175.900 -0.049 0.000 0.876 89 Y CA -0.542 57.522 58.100 -0.060 0.000 1.835 89 Y CB 0.208 38.639 38.460 -0.047 0.000 1.190 89 Y HN 0.099 nan 8.280 nan 0.000 0.295 90 D N -0.969 119.547 120.400 0.193 0.000 2.990 90 D HA 0.283 4.923 4.640 0.000 0.000 0.227 90 D C 0.116 176.486 176.300 0.117 0.000 1.249 90 D CA -0.504 53.560 54.000 0.108 0.000 0.891 90 D CB 1.568 42.411 40.800 0.072 0.000 1.647 90 D HN 0.246 nan 8.370 nan 0.000 0.530 91 R N 1.802 122.397 120.500 0.159 0.000 2.174 91 R HA -0.252 4.088 4.340 0.000 0.000 0.253 91 R C 2.052 178.477 176.300 0.209 0.000 1.165 91 R CA 2.049 58.313 56.100 0.272 0.000 0.984 91 R CB -0.595 29.835 30.300 0.217 0.000 0.873 91 R HN 0.467 nan 8.270 nan 0.000 0.456 92 R N 1.706 122.273 120.500 0.113 0.000 2.293 92 R HA -0.109 4.231 4.340 0.000 0.000 0.219 92 R C 1.231 177.558 176.300 0.046 0.000 1.091 92 R CA 1.802 57.946 56.100 0.073 0.000 1.004 92 R CB -0.781 29.545 30.300 0.043 0.000 0.865 92 R HN 0.388 nan 8.270 nan 0.000 0.469 93 D N -0.710 119.705 120.400 0.026 0.000 2.407 93 D HA 0.105 4.745 4.640 0.000 0.000 0.208 93 D C -0.386 175.872 176.300 -0.070 0.000 1.083 93 D CA 0.115 54.085 54.000 -0.051 0.000 0.844 93 D CB 0.702 41.415 40.800 -0.145 0.000 0.967 93 D HN 0.211 nan 8.370 nan 0.000 0.506 94 V N 2.703 122.596 119.914 -0.034 0.000 2.446 94 V HA 0.099 4.219 4.120 0.000 0.000 0.276 94 V C 1.072 177.162 176.094 -0.005 0.000 1.030 94 V CA 0.253 62.484 62.300 -0.114 0.000 1.033 94 V CB 0.650 32.264 31.823 -0.349 0.000 0.993 94 V HN 0.183 nan 8.190 nan 0.000 0.477 95 T N 2.064 116.603 114.554 -0.025 0.000 2.841 95 T HA 0.628 4.978 4.350 0.000 0.000 0.276 95 T C 1.164 175.885 174.700 0.036 0.000 1.003 95 T CA 0.034 62.148 62.100 0.023 0.000 0.995 95 T CB 1.791 70.661 68.868 0.003 0.000 1.260 95 T HN 0.525 nan 8.240 nan 0.000 0.581 96 G N -0.430 108.408 108.800 0.063 0.000 2.437 96 G HA2 -0.020 3.940 3.960 0.000 0.000 0.212 96 G HA3 -0.020 3.940 3.960 0.000 0.000 0.212 96 G C 1.531 176.323 174.900 -0.180 0.000 1.174 96 G CA 0.432 45.568 45.100 0.060 0.000 0.811 96 G HN 0.807 nan 8.290 nan 0.000 0.537 97 R N 0.743 121.121 120.500 -0.203 0.000 2.139 97 R HA -0.089 4.251 4.340 0.000 0.000 0.243 97 R C 2.485 178.641 176.300 -0.241 0.000 1.145 97 R CA 1.952 57.829 56.100 -0.372 0.000 0.976 97 R CB -0.253 29.996 30.300 -0.085 0.000 0.866 97 R HN 0.326 nan 8.270 nan 0.000 0.449 98 S N 0.606 116.234 115.700 -0.121 0.000 2.338 98 S HA -0.111 4.359 4.470 0.000 0.000 0.218 98 S C 1.797 176.355 174.600 -0.071 0.000 1.032 98 S CA 1.413 59.577 58.200 -0.059 0.000 0.999 98 S CB -0.267 62.925 63.200 -0.014 0.000 0.905 98 S HN 0.232 nan 8.310 nan 0.000 0.439 99 L N 1.516 122.711 121.223 -0.047 0.000 2.131 99 L HA -0.127 4.213 4.340 0.000 0.000 0.210 99 L C 2.597 179.449 176.870 -0.031 0.000 1.092 99 L CA 1.227 56.026 54.840 -0.067 0.000 0.759 99 L CB -0.777 41.315 42.059 0.055 0.000 0.903 99 L HN 0.298 nan 8.230 nan 0.000 0.435 100 A N 0.359 123.108 122.820 -0.118 0.000 1.829 100 A HA -0.260 4.060 4.320 0.000 0.000 0.216 100 A C 2.149 179.690 177.584 -0.071 0.000 1.207 100 A CA 2.114 54.058 52.037 -0.154 0.000 0.622 100 A CB -0.867 17.716 19.000 -0.695 0.000 0.846 100 A HN 0.471 nan 8.150 nan 0.000 0.447 101 N N 0.441 119.058 118.700 -0.139 0.000 2.069 101 N HA -0.266 4.474 4.740 0.000 0.000 0.196 101 N C 1.952 177.405 175.510 -0.096 0.000 1.024 101 N CA 1.789 54.785 53.050 -0.091 0.000 0.869 101 N CB -0.725 37.709 38.487 -0.088 0.000 1.035 101 N HN 0.532 nan 8.380 nan 0.000 0.434 102 A N 1.265 123.978 122.820 -0.178 0.000 1.859 102 A HA -0.248 4.072 4.320 0.000 0.000 0.218 102 A C 2.039 179.519 177.584 -0.174 0.000 1.242 102 A CA 1.817 53.667 52.037 -0.311 0.000 0.661 102 A CB -1.598 17.037 19.000 -0.609 0.000 0.842 102 A HN 0.428 nan 8.150 nan 0.000 0.455 103 Y N -0.266 119.968 120.300 -0.109 0.000 2.132 103 Y HA -0.299 4.251 4.550 0.000 0.000 0.280 103 Y C 2.979 178.852 175.900 -0.045 0.000 1.193 103 Y CA 1.273 59.348 58.100 -0.042 0.000 1.157 103 Y CB -0.421 38.050 38.460 0.019 0.000 0.966 103 Y HN 0.429 nan 8.280 nan 0.000 0.511 104 A N -0.159 122.733 122.820 0.120 0.000 1.851 104 A HA -0.339 3.981 4.320 0.000 0.000 0.216 104 A C 2.141 179.727 177.584 0.002 0.000 1.195 104 A CA 2.100 54.158 52.037 0.035 0.000 0.622 104 A CB -1.059 17.944 19.000 0.004 0.000 0.831 104 A HN 0.566 nan 8.150 nan 0.000 0.444 105 Q N -1.057 118.730 119.800 -0.022 0.000 2.061 105 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 105 Q C 2.170 178.154 176.000 -0.027 0.000 0.984 105 Q CA 2.321 58.104 55.803 -0.034 0.000 0.846 105 Q CB -0.360 28.342 28.738 -0.059 0.000 0.902 105 Q HN 0.651 nan 8.270 nan 0.000 0.421 106 T N 1.637 116.173 114.554 -0.030 0.000 2.595 106 T HA -0.183 4.167 4.350 0.000 0.000 0.264 106 T C 1.888 176.575 174.700 -0.021 0.000 1.058 106 T CA 1.563 63.644 62.100 -0.032 0.000 1.166 106 T CB -0.421 68.438 68.868 -0.016 0.000 0.863 106 T HN 0.250 nan 8.240 nan 0.000 0.415 107 L N 0.580 121.815 121.223 0.020 0.000 2.013 107 L HA -0.106 4.234 4.340 0.000 0.000 0.212 107 L C 3.032 179.932 176.870 0.050 0.000 1.073 107 L CA 1.566 56.422 54.840 0.027 0.000 0.753 107 L CB -1.137 40.957 42.059 0.058 0.000 0.890 107 L HN 0.420 nan 8.230 nan 0.000 0.432 108 G N -1.107 107.702 108.800 0.016 0.000 2.485 108 G HA2 -0.244 3.716 3.960 0.000 0.000 0.221 108 G HA3 -0.244 3.716 3.960 0.000 0.000 0.221 108 G C 1.520 176.473 174.900 0.089 0.000 1.115 108 G CA 1.431 46.547 45.100 0.027 0.000 0.751 108 G HN 0.357 nan 8.290 nan 0.000 0.567 109 T N 0.830 115.412 114.554 0.046 0.000 2.894 109 T HA 0.104 4.454 4.350 0.000 0.000 0.258 109 T C 2.375 177.100 174.700 0.041 0.000 1.043 109 T CA 0.497 62.619 62.100 0.037 0.000 1.141 109 T CB -0.030 68.836 68.868 -0.003 0.000 0.873 109 T HN 0.237 nan 8.240 nan 0.000 0.449 110 I N 0.814 121.388 120.570 0.006 0.000 2.052 110 I HA -0.206 3.964 4.170 0.000 0.000 0.235 110 I C 2.105 178.266 176.117 0.074 0.000 1.046 110 I CA 1.575 62.858 61.300 -0.029 0.000 1.308 110 I CB -0.518 37.365 38.000 -0.196 0.000 1.031 110 I HN 0.085 nan 8.210 nan 0.000 0.395 111 F N 1.692 121.654 119.950 0.019 0.000 2.050 111 F HA -0.426 4.101 4.527 -0.000 0.000 0.294 111 F C 2.672 178.504 175.800 0.054 0.000 1.113 111 F CA 2.758 60.803 58.000 0.076 0.000 1.225 111 F CB -0.945 38.102 39.000 0.079 0.000 0.953 111 F HN 0.067 nan 8.300 nan 0.000 0.501 112 T N -0.807 113.848 114.554 0.169 0.000 2.746 112 T HA -0.181 4.169 4.350 0.000 0.000 0.267 112 T C 1.650 176.347 174.700 -0.006 0.000 1.039 112 T CA 1.972 64.115 62.100 0.073 0.000 1.142 112 T CB -0.248 68.685 68.868 0.108 0.000 0.866 112 T HN 0.451 nan 8.240 nan 0.000 0.444 113 E N -0.337 119.863 120.200 0.000 0.000 2.364 113 E HA 0.169 4.519 4.350 0.000 0.000 0.203 113 E C 0.819 177.410 176.600 -0.016 0.000 0.888 113 E CA -0.273 56.120 56.400 -0.011 0.000 0.989 113 E CB 0.272 29.972 29.700 -0.001 0.000 0.985 113 E HN 0.206 nan 8.360 nan 0.000 0.499 114 Q N 1.836 121.630 119.800 -0.010 0.000 2.479 114 Q HA -0.026 4.314 4.340 0.000 0.000 0.267 114 Q C -1.601 174.399 176.000 -0.000 0.000 1.071 114 Q CA -0.555 55.254 55.803 0.010 0.000 0.935 114 Q CB 0.541 29.306 28.738 0.045 0.000 1.295 114 Q HN -0.056 nan 8.270 nan 0.000 0.476 115 P HA -0.115 nan 4.420 nan 0.000 0.219 115 P C -0.662 176.633 177.300 -0.007 0.000 1.150 115 P CA 1.311 64.410 63.100 -0.002 0.000 0.814 115 P CB 0.336 32.040 31.700 0.007 0.000 0.787 116 K N 0.758 121.173 120.400 0.025 0.000 2.471 116 K HA 0.368 4.688 4.320 0.000 0.000 0.252 116 K C -2.697 173.957 176.600 0.090 0.000 0.938 116 K CA -2.586 53.717 56.287 0.027 0.000 0.796 116 K CB 2.485 35.003 32.500 0.030 0.000 1.161 116 K HN -0.195 nan 8.250 nan 0.000 0.425 117 P HA -0.054 nan 4.420 nan 0.000 0.271 117 P C -0.946 176.560 177.300 0.342 0.000 1.233 117 P CA -0.134 63.068 63.100 0.170 0.000 0.789 117 P CB 0.373 32.122 31.700 0.082 0.000 0.951 118 Y N 0.192 120.606 120.300 0.190 0.000 2.404 118 Y HA 0.129 4.679 4.550 0.000 0.000 0.344 118 Y C 1.139 177.147 175.900 0.179 0.000 0.995 118 Y CA -0.213 57.986 58.100 0.165 0.000 1.201 118 Y CB 0.120 38.688 38.460 0.181 0.000 1.151 118 Y HN 0.355 nan 8.280 nan 0.000 0.517 119 E N 3.454 123.735 120.200 0.135 0.000 1.842 119 E HA 0.318 4.668 4.350 0.000 0.000 0.278 119 E C -0.995 175.702 176.600 0.161 0.000 1.171 119 E CA -0.064 56.393 56.400 0.094 0.000 1.127 119 E CB 0.103 29.814 29.700 0.019 0.000 1.100 119 E HN 0.234 nan 8.360 nan 0.000 0.456 120 V N 1.139 121.209 119.914 0.261 0.000 3.087 120 V HA 0.636 4.756 4.120 0.000 0.000 0.306 120 V C -0.391 175.848 176.094 0.242 0.000 1.187 120 V CA -0.853 61.616 62.300 0.282 0.000 0.999 120 V CB 2.105 34.145 31.823 0.363 0.000 1.049 120 V HN 0.446 nan 8.190 nan 0.000 0.431 121 E N 2.867 123.150 120.200 0.139 0.000 2.263 121 E HA 0.829 5.179 4.350 0.000 0.000 0.268 121 E C -1.412 175.150 176.600 -0.063 0.000 0.884 121 E CA -0.408 56.032 56.400 0.066 0.000 0.766 121 E CB 2.046 31.785 29.700 0.065 0.000 1.196 121 E HN 0.680 nan 8.360 nan 0.000 0.416 122 I N 0.761 121.255 120.570 -0.126 0.000 2.569 122 I HA 0.597 4.767 4.170 0.000 0.000 0.296 122 I C -0.511 175.451 176.117 -0.258 0.000 1.028 122 I CA -1.142 59.969 61.300 -0.315 0.000 1.082 122 I CB 2.225 39.961 38.000 -0.441 0.000 1.264 122 I HN 0.691 nan 8.210 nan 0.000 0.429 123 C N 6.732 125.836 119.300 -0.327 0.000 2.364 123 C HA 0.706 5.166 4.460 0.000 0.000 0.324 123 C C -0.506 174.457 174.990 -0.045 0.000 1.234 123 C CA -0.295 58.651 59.018 -0.119 0.000 1.417 123 C CB 0.461 28.178 27.740 -0.038 0.000 2.101 123 C HN 0.523 nan 8.230 nan 0.000 0.466 124 V N 5.853 125.838 119.914 0.119 0.000 2.398 124 V HA 0.797 4.917 4.120 0.000 0.000 0.286 124 V C 0.462 176.753 176.094 0.329 0.000 1.026 124 V CA -0.093 62.365 62.300 0.263 0.000 0.868 124 V CB 1.343 33.337 31.823 0.284 0.000 0.982 124 V HN 1.102 nan 8.190 nan 0.000 0.443 125 A N 3.699 126.740 122.820 0.369 0.000 2.343 125 A HA 0.889 5.209 4.320 0.000 0.000 0.308 125 A C -0.224 177.544 177.584 0.306 0.000 1.092 125 A CA -0.225 52.008 52.037 0.325 0.000 0.751 125 A CB 1.513 20.723 19.000 0.349 0.000 1.203 125 A HN 1.042 nan 8.150 nan 0.000 0.452 126 E N 1.116 121.454 120.200 0.230 0.000 2.199 126 E HA 0.587 4.937 4.350 0.000 0.000 0.265 126 E C -1.332 175.340 176.600 0.120 0.000 0.882 126 E CA -0.725 55.790 56.400 0.192 0.000 0.759 126 E CB 1.703 31.517 29.700 0.189 0.000 1.148 126 E HN 1.025 nan 8.360 nan 0.000 0.412 127 V N 3.019 122.997 119.914 0.106 0.000 2.304 127 V HA 0.588 4.708 4.120 0.000 0.000 0.269 127 V C 1.337 177.451 176.094 0.034 0.000 1.036 127 V CA -0.401 61.923 62.300 0.041 0.000 0.840 127 V CB 0.664 32.505 31.823 0.030 0.000 1.036 127 V HN 1.165 nan 8.190 nan 0.000 0.466 128 G N 4.095 112.904 108.800 0.017 0.000 3.455 128 G HA2 0.114 4.074 3.960 0.000 0.000 0.225 128 G HA3 0.114 4.074 3.960 0.000 0.000 0.225 128 G C 0.795 175.705 174.900 0.017 0.000 1.138 128 G CA 0.447 45.556 45.100 0.015 0.000 0.883 128 G HN 1.205 nan 8.290 nan 0.000 0.527 129 R N -0.391 120.120 120.500 0.019 0.000 3.495 129 R HA 0.470 4.810 4.340 0.000 0.000 0.243 129 R C 1.481 177.784 176.300 0.006 0.000 0.964 129 R CA 1.459 57.570 56.100 0.017 0.000 1.135 129 R CB -0.853 29.457 30.300 0.016 0.000 0.939 129 R HN 2.252 nan 8.270 nan 0.000 0.467 130 V N -0.983 118.934 119.914 0.004 0.000 2.584 130 V HA 0.568 4.688 4.120 0.000 0.000 0.319 130 V C 1.043 177.134 176.094 -0.005 0.000 1.363 130 V CA 1.050 63.348 62.300 -0.002 0.000 1.518 130 V CB -0.346 31.477 31.823 -0.000 0.000 1.514 130 V HN 1.392 nan 8.190 nan 0.000 0.553 131 G N 0.360 109.156 108.800 -0.008 0.000 4.099 131 G HA2 0.251 4.211 3.960 0.000 0.000 0.114 131 G HA3 0.251 4.211 3.960 0.000 0.000 0.114 131 G C 0.676 175.570 174.900 -0.010 0.000 1.603 131 G CA 0.719 45.815 45.100 -0.008 0.000 1.010 131 G HN 1.599 nan 8.290 nan 0.000 0.324 132 S N 2.502 118.197 115.700 -0.007 0.000 2.536 132 S HA 0.191 4.661 4.470 0.000 0.000 0.294 132 S C -1.093 173.499 174.600 -0.014 0.000 1.289 132 S CA 0.762 58.957 58.200 -0.008 0.000 1.035 132 S CB 0.726 63.923 63.200 -0.005 0.000 0.783 132 S HN 0.516 nan 8.310 nan 0.000 0.497 133 P HA 0.242 nan 4.420 nan 0.000 0.243 133 P C -0.157 177.131 177.300 -0.021 0.000 1.668 133 P CA -0.127 62.963 63.100 -0.018 0.000 0.898 133 P CB -0.727 30.965 31.700 -0.013 0.000 1.637 134 K N 0.220 120.607 120.400 -0.021 0.000 2.172 134 K HA 0.662 4.982 4.320 0.000 0.000 0.276 134 K C 0.162 176.740 176.600 -0.037 0.000 1.013 134 K CA -0.502 55.771 56.287 -0.024 0.000 0.913 134 K CB 0.998 33.490 32.500 -0.013 0.000 1.055 134 K HN 0.271 nan 8.250 nan 0.000 0.461 135 A N 4.132 126.925 122.820 -0.045 0.000 2.327 135 A HA 0.682 5.002 4.320 0.000 0.000 0.283 135 A C -1.739 175.801 177.584 -0.072 0.000 1.127 135 A CA -1.384 50.614 52.037 -0.065 0.000 0.810 135 A CB -0.213 18.746 19.000 -0.068 0.000 1.066 135 A HN 0.778 nan 8.150 nan 0.000 0.492 136 P HA 0.070 nan 4.420 nan 0.000 0.270 136 P C -0.709 176.535 177.300 -0.094 0.000 1.216 136 P CA 0.259 63.314 63.100 -0.075 0.000 0.788 136 P CB 0.431 32.071 31.700 -0.100 0.000 0.883 137 Q N 0.118 119.879 119.800 -0.065 0.000 2.397 137 Q HA 0.645 4.985 4.340 0.000 0.000 0.275 137 Q C -1.878 174.055 176.000 -0.111 0.000 1.090 137 Q CA -0.690 55.038 55.803 -0.126 0.000 0.809 137 Q CB 1.322 30.017 28.738 -0.073 0.000 1.362 137 Q HN 0.240 nan 8.270 nan 0.000 0.431 138 L N 3.088 124.157 121.223 -0.257 0.000 2.381 138 L HA 0.594 4.934 4.340 0.000 0.000 0.268 138 L C -1.602 175.075 176.870 -0.323 0.000 0.997 138 L CA -0.371 54.370 54.840 -0.165 0.000 0.818 138 L CB 1.900 43.872 42.059 -0.144 0.000 1.310 138 L HN 0.716 nan 8.230 nan 0.000 0.416 139 Y N 1.481 121.788 120.300 0.012 0.000 2.406 139 Y HA 0.800 5.350 4.550 -0.000 0.000 0.340 139 Y C 0.433 176.328 175.900 -0.008 0.000 0.975 139 Y CA -0.753 57.354 58.100 0.011 0.000 1.056 139 Y CB 1.679 40.164 38.460 0.042 0.000 1.210 139 Y HN 0.534 nan 8.280 nan 0.000 0.448 140 R N 2.428 123.008 120.500 0.134 0.000 2.534 140 R HA 0.883 5.223 4.340 0.000 0.000 0.301 140 R C -1.799 174.524 176.300 0.037 0.000 0.961 140 R CA -0.675 55.452 56.100 0.045 0.000 0.871 140 R CB 0.781 31.087 30.300 0.011 0.000 1.170 140 R HN 0.653 nan 8.270 nan 0.000 0.446 141 I N 1.136 121.699 120.570 -0.012 0.000 2.498 141 I HA 0.544 4.714 4.170 0.000 0.000 0.290 141 I C 0.778 176.866 176.117 -0.048 0.000 1.032 141 I CA -0.787 60.498 61.300 -0.025 0.000 1.073 141 I CB 2.446 40.438 38.000 -0.014 0.000 1.251 141 I HN 0.788 nan 8.210 nan 0.000 0.426 142 T N 0.918 115.412 114.554 -0.100 0.000 2.934 142 T HA 0.333 4.683 4.350 0.000 0.000 0.283 142 T C 1.101 175.688 174.700 -0.187 0.000 1.005 142 T CA -0.427 61.584 62.100 -0.148 0.000 1.041 142 T CB 0.620 69.277 68.868 -0.351 0.000 1.042 142 T HN 0.642 nan 8.240 nan 0.000 0.505 143 Y N 0.521 120.837 120.300 0.026 0.000 2.617 143 Y HA -0.081 4.469 4.550 0.000 0.000 0.284 143 Y C 1.224 177.124 175.900 0.000 0.000 1.162 143 Y CA 1.214 59.374 58.100 0.099 0.000 1.399 143 Y CB -0.833 37.730 38.460 0.171 0.000 0.962 143 Y HN 0.710 nan 8.280 nan 0.000 0.576 144 D N -0.567 119.351 120.400 -0.804 0.000 2.513 144 D HA 0.188 4.828 4.640 0.000 0.000 0.222 144 D C 1.105 177.096 176.300 -0.516 0.000 1.210 144 D CA 0.171 53.579 54.000 -0.987 0.000 0.825 144 D CB 0.025 39.852 40.800 -1.621 0.000 1.037 144 D HN 0.449 nan 8.370 nan 0.000 0.506 145 G N 0.445 109.066 108.800 -0.299 0.000 2.470 145 G HA2 -0.140 3.820 3.960 0.000 0.000 0.286 145 G HA3 -0.140 3.820 3.960 0.000 0.000 0.286 145 G C -0.407 174.392 174.900 -0.169 0.000 1.115 145 G CA 0.098 45.100 45.100 -0.164 0.000 1.122 145 G HN 0.350 nan 8.290 nan 0.000 0.522 146 S N 0.866 116.462 115.700 -0.173 0.000 2.532 146 S HA 0.825 5.295 4.470 0.000 0.000 0.299 146 S C 0.146 174.708 174.600 -0.063 0.000 1.105 146 S CA -0.767 57.355 58.200 -0.131 0.000 1.018 146 S CB 2.040 65.128 63.200 -0.185 0.000 1.021 146 S HN 1.027 nan 8.310 nan 0.000 0.483 147 I N 0.568 121.128 120.570 -0.017 0.000 2.846 147 I HA 0.911 5.081 4.170 0.000 0.000 0.307 147 I C -0.612 175.535 176.117 0.050 0.000 1.053 147 I CA -1.465 59.863 61.300 0.047 0.000 1.050 147 I CB 0.918 38.981 38.000 0.105 0.000 1.239 147 I HN 0.489 nan 8.210 nan 0.000 0.439 148 V N -0.020 119.938 119.914 0.073 0.000 2.851 148 V HA 0.513 4.633 4.120 0.000 0.000 0.307 148 V C -1.104 174.966 176.094 -0.040 0.000 1.129 148 V CA -0.712 61.598 62.300 0.017 0.000 0.932 148 V CB 1.976 33.792 31.823 -0.010 0.000 1.024 148 V HN 0.843 nan 8.190 nan 0.000 0.426 149 D N 1.598 121.927 120.400 -0.119 0.000 2.468 149 D HA 0.289 4.929 4.640 0.000 0.000 0.218 149 D C -0.219 175.915 176.300 -0.276 0.000 1.155 149 D CA -0.043 53.757 54.000 -0.334 0.000 0.924 149 D CB 1.741 42.392 40.800 -0.249 0.000 1.029 149 D HN 0.723 nan 8.370 nan 0.000 0.515 150 E N 1.201 121.234 120.200 -0.278 0.000 2.167 150 E HA 0.077 4.427 4.350 0.000 0.000 0.284 150 E C 0.627 177.071 176.600 -0.260 0.000 1.016 150 E CA -0.222 56.061 56.400 -0.196 0.000 0.817 150 E CB 1.200 30.835 29.700 -0.108 0.000 1.080 150 E HN 0.267 nan 8.360 nan 0.000 0.397 151 Q N 2.596 122.207 119.800 -0.315 0.000 2.376 151 Q HA 0.005 4.345 4.340 0.000 0.000 0.206 151 Q C 0.677 176.405 176.000 -0.453 0.000 0.921 151 Q CA 0.377 55.937 55.803 -0.406 0.000 0.911 151 Q CB 0.421 28.868 28.738 -0.485 0.000 1.032 151 Q HN 0.627 nan 8.270 nan 0.000 0.510 152 H N -0.849 118.140 119.070 -0.135 0.000 2.292 152 H HA 0.199 4.755 4.556 0.000 0.000 0.325 152 H C 0.058 174.996 175.328 -0.651 0.000 1.119 152 H CA 0.725 56.617 56.048 -0.259 0.000 1.617 152 H CB 0.344 30.256 29.762 0.249 0.000 1.502 152 H HN -0.053 nan 8.280 nan 0.000 0.615 153 F N -0.807 119.200 119.950 0.095 0.000 2.626 153 F HA 0.522 5.049 4.527 0.000 0.000 0.311 153 F C -0.694 175.097 175.800 -0.016 0.000 1.088 153 F CA -1.124 56.883 58.000 0.011 0.000 0.949 153 F CB 1.729 40.733 39.000 0.006 0.000 1.322 153 F HN -0.257 nan 8.300 nan 0.000 0.461 154 V N 1.837 121.828 119.914 0.129 0.000 2.760 154 V HA 0.727 4.847 4.120 0.000 0.000 0.309 154 V C -1.122 174.997 176.094 0.041 0.000 1.077 154 V CA -0.809 61.527 62.300 0.060 0.000 0.910 154 V CB 2.073 33.902 31.823 0.009 0.000 1.008 154 V HN 0.591 nan 8.190 nan 0.000 0.424 155 V N 5.755 125.688 119.914 0.032 0.000 2.604 155 V HA 0.745 4.865 4.120 0.000 0.000 0.305 155 V C -0.257 175.845 176.094 0.012 0.000 1.043 155 V CA -0.365 61.946 62.300 0.018 0.000 0.888 155 V CB 1.789 33.620 31.823 0.014 0.000 0.995 155 V HN 0.985 nan 8.190 nan 0.000 0.429 156 M N 2.930 122.534 119.600 0.007 0.000 2.520 156 M HA 0.940 5.420 4.480 0.000 0.000 0.283 156 M C -0.215 176.090 176.300 0.009 0.000 1.237 156 M CA -0.387 54.918 55.300 0.008 0.000 0.885 156 M CB 2.405 35.002 32.600 -0.006 0.000 1.727 156 M HN 1.163 nan 8.290 nan 0.000 0.468 157 G N 0.088 108.900 108.800 0.020 0.000 2.629 157 G HA2 0.411 4.371 3.960 0.000 0.000 0.686 157 G HA3 0.411 4.371 3.960 0.000 0.000 0.686 157 G C 0.109 175.023 174.900 0.025 0.000 1.232 157 G CA -0.118 44.996 45.100 0.024 0.000 0.803 157 G HN 2.268 nan 8.290 nan 0.000 0.638 158 G N -0.126 108.690 108.800 0.027 0.000 2.684 158 G HA2 0.180 4.140 3.960 0.000 0.000 0.332 158 G HA3 0.180 4.140 3.960 0.000 0.000 0.332 158 G C 0.984 175.895 174.900 0.019 0.000 1.306 158 G CA 2.093 47.207 45.100 0.022 0.000 1.002 158 G HN 2.753 nan 8.290 nan 0.000 0.545 159 T N -2.220 112.342 114.554 0.014 0.000 2.781 159 T HA 0.582 4.932 4.350 0.000 0.000 0.305 159 T C 1.379 176.084 174.700 0.009 0.000 1.001 159 T CA 0.698 62.805 62.100 0.011 0.000 0.950 159 T CB 1.171 70.044 68.868 0.007 0.000 0.955 159 T HN 1.306 nan 8.240 nan 0.000 0.471 160 T N 0.377 114.938 114.554 0.012 0.000 2.851 160 T HA 0.035 4.385 4.350 0.000 0.000 0.262 160 T C 2.174 176.875 174.700 0.002 0.000 1.043 160 T CA 1.094 63.199 62.100 0.008 0.000 1.140 160 T CB -0.985 67.892 68.868 0.015 0.000 0.872 160 T HN 0.752 nan 8.240 nan 0.000 0.446 161 E N 3.461 123.663 120.200 0.003 0.000 2.119 161 E HA -0.218 4.132 4.350 0.000 0.000 0.221 161 E C 0.551 177.145 176.600 -0.009 0.000 1.062 161 E CA 2.255 58.654 56.400 -0.002 0.000 0.894 161 E CB -2.723 26.977 29.700 0.001 0.000 0.785 161 E HN 0.688 nan 8.360 nan 0.000 0.472 162 P HA -0.140 nan 4.420 nan 0.000 0.211 162 P C 1.824 179.110 177.300 -0.024 0.000 1.179 162 P CA 1.888 64.978 63.100 -0.016 0.000 0.910 162 P CB -0.371 31.321 31.700 -0.013 0.000 0.785 163 I N -0.277 120.281 120.570 -0.021 0.000 2.335 163 I HA -0.240 3.930 4.170 0.000 0.000 0.251 163 I C 2.686 178.780 176.117 -0.037 0.000 1.129 163 I CA 1.408 62.691 61.300 -0.029 0.000 1.402 163 I CB -1.118 36.871 38.000 -0.018 0.000 1.069 163 I HN -0.067 nan 8.210 nan 0.000 0.424 164 A N 1.708 124.512 122.820 -0.026 0.000 1.834 164 A HA -0.257 4.063 4.320 0.000 0.000 0.216 164 A C 2.556 180.112 177.584 -0.047 0.000 1.203 164 A CA 3.055 55.076 52.037 -0.027 0.000 0.621 164 A CB -1.467 17.526 19.000 -0.012 0.000 0.841 164 A HN 0.502 nan 8.150 nan 0.000 0.446 165 T N -1.453 113.077 114.554 -0.041 0.000 2.720 165 T HA -0.035 4.315 4.350 0.000 0.000 0.268 165 T C 1.866 176.524 174.700 -0.070 0.000 1.037 165 T CA 1.808 63.878 62.100 -0.050 0.000 1.144 165 T CB -0.887 67.959 68.868 -0.036 0.000 0.864 165 T HN 0.843 nan 8.240 nan 0.000 0.444 166 A N 0.725 123.506 122.820 -0.065 0.000 2.245 166 A HA 0.043 4.363 4.320 0.000 0.000 0.217 166 A C 2.260 179.774 177.584 -0.116 0.000 1.171 166 A CA 1.389 53.380 52.037 -0.077 0.000 0.688 166 A CB -0.703 18.260 19.000 -0.061 0.000 0.781 166 A HN 0.532 nan 8.150 nan 0.000 0.479 167 M N -2.395 117.120 119.600 -0.142 0.000 2.838 167 M HA 0.050 4.530 4.480 0.000 0.000 0.251 167 M C 2.621 178.763 176.300 -0.264 0.000 1.393 167 M CA 1.148 56.304 55.300 -0.239 0.000 1.196 167 M CB -0.909 31.547 32.600 -0.240 0.000 1.276 167 M HN 0.457 nan 8.290 nan 0.000 0.541 168 R N 1.567 121.965 120.500 -0.170 0.000 2.133 168 R HA -0.096 4.244 4.340 0.000 0.000 0.247 168 R C 1.225 177.439 176.300 -0.144 0.000 1.151 168 R CA 2.178 58.195 56.100 -0.138 0.000 0.971 168 R CB -2.197 28.057 30.300 -0.077 0.000 0.866 168 R HN 0.624 nan 8.270 nan 0.000 0.447 169 E N -0.562 119.559 120.200 -0.132 0.000 2.884 169 E HA 0.559 4.909 4.350 0.000 0.000 0.221 169 E C 0.344 176.863 176.600 -0.134 0.000 1.137 169 E CA 0.147 56.479 56.400 -0.113 0.000 1.160 169 E CB -0.044 29.608 29.700 -0.080 0.000 1.385 169 E HN 0.649 nan 8.360 nan 0.000 0.442 170 S N -2.271 113.318 115.700 -0.185 0.000 2.848 170 S HA 0.195 4.665 4.470 0.000 0.000 0.163 170 S C 0.011 174.445 174.600 -0.276 0.000 0.810 170 S CA 0.508 58.593 58.200 -0.193 0.000 1.607 170 S CB -1.142 61.948 63.200 -0.182 0.000 1.189 170 S HN 1.391 nan 8.310 nan 0.000 0.610 171 Y N 0.939 121.020 120.300 -0.366 0.000 2.323 171 Y HA 0.852 5.402 4.550 0.000 0.000 0.331 171 Y C 0.080 175.909 175.900 -0.119 0.000 1.092 171 Y CA -0.409 57.400 58.100 -0.485 0.000 1.150 171 Y CB 0.699 38.549 38.460 -1.016 0.000 1.200 171 Y HN 0.849 nan 8.280 nan 0.000 0.472 172 R N 1.759 122.309 120.500 0.083 0.000 2.564 172 R HA 0.818 5.158 4.340 0.000 0.000 0.284 172 R C -0.059 176.359 176.300 0.196 0.000 1.031 172 R CA -0.346 55.817 56.100 0.105 0.000 0.904 172 R CB 0.535 30.861 30.300 0.043 0.000 1.199 172 R HN 2.594 nan 8.270 nan 0.000 0.443 173 A N 0.482 123.386 122.820 0.140 0.000 2.387 173 A HA 0.457 4.777 4.320 0.000 0.000 0.251 173 A C 1.554 179.202 177.584 0.106 0.000 1.113 173 A CA 1.427 53.537 52.037 0.122 0.000 0.794 173 A CB -0.768 18.283 19.000 0.085 0.000 1.069 173 A HN 2.532 nan 8.150 nan 0.000 0.506 174 D N -1.680 118.774 120.400 0.090 0.000 3.044 174 D HA -0.184 4.456 4.640 0.000 0.000 0.223 174 D C 0.294 176.674 176.300 0.133 0.000 1.191 174 D CA 1.330 55.382 54.000 0.087 0.000 0.881 174 D CB -2.270 38.563 40.800 0.055 0.000 1.115 174 D HN 0.976 nan 8.370 nan 0.000 0.408 175 L N 0.415 121.740 121.223 0.170 0.000 2.640 175 L HA 0.256 4.596 4.340 0.000 0.000 0.280 175 L C 0.899 177.878 176.870 0.182 0.000 1.229 175 L CA 0.213 55.146 54.840 0.154 0.000 0.919 175 L CB 0.699 42.857 42.059 0.165 0.000 1.168 175 L HN 0.512 nan 8.230 nan 0.000 0.496 176 D N 2.907 123.366 120.400 0.098 0.000 2.364 176 D HA -0.000 4.640 4.640 0.000 0.000 0.236 176 D C 1.015 177.303 176.300 -0.020 0.000 1.221 176 D CA 0.633 54.688 54.000 0.091 0.000 0.891 176 D CB 1.063 41.885 40.800 0.036 0.000 1.190 176 D HN 0.360 nan 8.370 nan 0.000 0.449 177 L N 1.933 123.146 121.223 -0.018 0.000 2.023 177 L HA 0.019 4.359 4.340 0.000 0.000 0.205 177 L C 2.654 179.376 176.870 -0.246 0.000 1.073 177 L CA 2.603 57.261 54.840 -0.303 0.000 0.745 177 L CB -2.297 39.759 42.059 -0.006 0.000 0.900 177 L HN 0.768 nan 8.230 nan 0.000 0.435 178 E N -0.095 120.042 120.200 -0.106 0.000 2.118 178 E HA -0.084 4.266 4.350 0.000 0.000 0.195 178 E C 2.461 179.005 176.600 -0.093 0.000 0.992 178 E CA 2.568 58.919 56.400 -0.082 0.000 0.804 178 E CB -1.036 28.640 29.700 -0.040 0.000 0.741 178 E HN 1.216 nan 8.360 nan 0.000 0.458 179 A N 0.534 123.301 122.820 -0.088 0.000 1.898 179 A HA 0.404 4.724 4.320 0.000 0.000 0.214 179 A C 2.838 180.360 177.584 -0.103 0.000 1.183 179 A CA 1.994 53.987 52.037 -0.074 0.000 0.622 179 A CB -0.599 18.376 19.000 -0.042 0.000 0.824 179 A HN 1.019 nan 8.150 nan 0.000 0.444 180 A N -0.351 122.367 122.820 -0.170 0.000 1.940 180 A HA -0.040 4.280 4.320 0.000 0.000 0.219 180 A C 2.180 179.657 177.584 -0.179 0.000 1.176 180 A CA 1.829 53.747 52.037 -0.199 0.000 0.631 180 A CB -0.898 17.820 19.000 -0.470 0.000 0.814 180 A HN 0.381 nan 8.150 nan 0.000 0.446 181 V N -0.242 119.555 119.914 -0.196 0.000 2.407 181 V HA -0.187 3.933 4.120 0.000 0.000 0.248 181 V C 2.747 178.788 176.094 -0.089 0.000 1.055 181 V CA 1.938 64.157 62.300 -0.136 0.000 1.049 181 V CB -1.358 30.396 31.823 -0.115 0.000 0.662 181 V HN 0.621 nan 8.190 nan 0.000 0.455 182 G N 0.174 108.924 108.800 -0.082 0.000 2.464 182 G HA2 -0.186 3.774 3.960 0.000 0.000 0.214 182 G HA3 -0.186 3.774 3.960 0.000 0.000 0.214 182 G C 1.472 176.333 174.900 -0.065 0.000 1.218 182 G CA 0.848 45.910 45.100 -0.063 0.000 0.794 182 G HN 0.303 nan 8.290 nan 0.000 0.542 183 I N 2.111 122.638 120.570 -0.072 0.000 2.147 183 I HA -0.325 3.845 4.170 0.000 0.000 0.245 183 I C 3.099 179.164 176.117 -0.087 0.000 1.059 183 I CA 1.783 63.031 61.300 -0.086 0.000 1.320 183 I CB -1.287 36.657 38.000 -0.092 0.000 1.021 183 I HN 0.296 nan 8.210 nan 0.000 0.415 184 A N -0.078 122.702 122.820 -0.066 0.000 1.850 184 A HA -0.094 4.226 4.320 0.000 0.000 0.212 184 A C 2.498 180.056 177.584 -0.042 0.000 1.208 184 A CA 1.352 53.360 52.037 -0.049 0.000 0.609 184 A CB -1.235 17.748 19.000 -0.027 0.000 0.860 184 A HN 0.226 nan 8.150 nan 0.000 0.448 185 V N 1.280 121.170 119.914 -0.040 0.000 2.527 185 V HA -0.317 3.803 4.120 0.000 0.000 0.255 185 V C 2.462 178.537 176.094 -0.031 0.000 1.081 185 V CA 3.086 65.368 62.300 -0.031 0.000 1.092 185 V CB -1.543 30.262 31.823 -0.031 0.000 0.673 185 V HN 0.804 nan 8.190 nan 0.000 0.470 186 N N -0.125 118.551 118.700 -0.040 0.000 2.048 186 N HA -0.090 4.650 4.740 0.000 0.000 0.193 186 N C 2.153 177.639 175.510 -0.039 0.000 1.061 186 N CA 2.180 55.206 53.050 -0.040 0.000 0.849 186 N CB -1.285 37.173 38.487 -0.048 0.000 1.044 186 N HN 0.798 nan 8.380 nan 0.000 0.429 187 A N 0.198 122.988 122.820 -0.051 0.000 2.054 187 A HA 0.133 4.453 4.320 0.000 0.000 0.223 187 A C 2.769 180.333 177.584 -0.034 0.000 1.169 187 A CA 2.894 54.902 52.037 -0.050 0.000 0.655 187 A CB -1.271 17.688 19.000 -0.068 0.000 0.812 187 A HN 1.408 nan 8.150 nan 0.000 0.462 188 L N -1.530 119.676 121.223 -0.027 0.000 2.109 188 L HA 0.133 4.473 4.340 0.000 0.000 0.207 188 L C 2.979 179.841 176.870 -0.013 0.000 1.086 188 L CA 2.623 57.454 54.840 -0.016 0.000 0.760 188 L CB -2.355 39.698 42.059 -0.011 0.000 0.910 188 L HN 0.724 nan 8.230 nan 0.000 0.437 189 R N 0.029 120.519 120.500 -0.017 0.000 2.148 189 R HA 0.130 4.470 4.340 0.000 0.000 0.227 189 R C 1.991 178.282 176.300 -0.015 0.000 1.103 189 R CA 1.606 57.697 56.100 -0.014 0.000 0.983 189 R CB -1.801 28.489 30.300 -0.016 0.000 0.874 189 R HN 1.267 nan 8.270 nan 0.000 0.451 190 Q N 0.445 120.233 119.800 -0.019 0.000 3.141 190 Q HA 0.488 4.828 4.340 0.000 0.000 0.304 190 Q C 1.071 177.061 176.000 -0.015 0.000 1.305 190 Q CA 0.228 56.019 55.803 -0.019 0.000 0.929 190 Q CB -0.960 27.762 28.738 -0.027 0.000 1.701 190 Q HN 1.197 nan 8.270 nan 0.000 0.483 191 G N -2.031 106.763 108.800 -0.011 0.000 4.511 191 G HA2 0.465 4.425 3.960 0.000 0.000 0.220 191 G HA3 0.465 4.425 3.960 0.000 0.000 0.220 191 G C 0.323 175.221 174.900 -0.003 0.000 0.733 191 G CA 0.517 45.613 45.100 -0.007 0.000 0.897 191 G HN 1.591 nan 8.290 nan 0.000 0.691 202 D N -0.340 120.060 120.400 0.000 0.000 2.583 202 D HA 0.459 5.099 4.640 0.000 0.000 0.282 202 D C 0.341 176.640 176.300 -0.001 0.000 1.485 202 D CA 0.840 54.839 54.000 -0.001 0.000 0.834 202 D CB 1.179 41.976 40.800 -0.006 0.000 1.258 202 D HN 0.432 nan 8.370 nan 0.000 0.470 203 V N 1.016 120.931 119.914 0.002 0.000 3.524 203 V HA 0.418 4.538 4.120 0.000 0.000 0.303 203 V C 1.239 177.335 176.094 0.004 0.000 1.130 203 V CA 0.711 63.013 62.300 0.002 0.000 1.225 203 V CB 0.220 32.045 31.823 0.004 0.000 1.056 203 V HN 0.174 nan 8.190 nan 0.000 0.495 204 A N 2.379 125.201 122.820 0.004 0.000 2.900 204 A HA 0.457 4.777 4.320 0.000 0.000 0.246 204 A C 0.923 178.514 177.584 0.012 0.000 1.725 204 A CA 1.097 53.138 52.037 0.006 0.000 1.400 204 A CB -0.795 18.208 19.000 0.004 0.000 0.973 204 A HN 1.405 nan 8.150 nan 0.000 0.635 205 S N 0.604 116.312 115.700 0.014 0.000 2.060 205 S HA 0.655 5.125 4.470 0.000 0.000 0.156 205 S C -0.464 174.151 174.600 0.025 0.000 1.690 205 S CA -0.485 57.727 58.200 0.020 0.000 1.238 205 S CB -0.842 62.368 63.200 0.016 0.000 1.150 205 S HN 0.488 nan 8.310 nan 0.000 0.437 206 L N 0.308 121.549 121.223 0.030 0.000 2.816 206 L HA 0.886 5.226 4.340 0.000 0.000 0.262 206 L C -0.364 176.532 176.870 0.043 0.000 1.106 206 L CA -1.278 53.584 54.840 0.037 0.000 0.973 206 L CB 0.863 42.940 42.059 0.029 0.000 1.570 206 L HN 0.244 nan 8.230 nan 0.000 0.379 207 E N -0.014 120.215 120.200 0.050 0.000 2.234 207 E HA 0.760 5.110 4.350 0.000 0.000 0.266 207 E C -1.481 175.142 176.600 0.038 0.000 0.877 207 E CA -0.621 55.803 56.400 0.041 0.000 0.758 207 E CB 2.307 32.044 29.700 0.060 0.000 1.170 207 E HN 0.420 nan 8.360 nan 0.000 0.415 208 V N 0.287 120.209 119.914 0.014 0.000 2.760 208 V HA 0.977 5.097 4.120 0.000 0.000 0.309 208 V C -0.052 176.028 176.094 -0.023 0.000 1.077 208 V CA -0.107 62.208 62.300 0.025 0.000 0.910 208 V CB 1.371 33.201 31.823 0.011 0.000 1.008 208 V HN 1.407 nan 8.190 nan 0.000 0.424 209 A N 3.077 125.890 122.820 -0.012 0.000 2.583 209 A HA 1.006 5.326 4.320 0.000 0.000 0.289 209 A C -1.442 176.102 177.584 -0.067 0.000 1.151 209 A CA -0.610 51.310 52.037 -0.194 0.000 0.695 209 A CB 2.247 20.953 19.000 -0.489 0.000 1.290 209 A HN 1.543 nan 8.150 nan 0.000 0.419 210 V N -0.366 119.405 119.914 -0.238 0.000 3.087 210 V HA 0.666 4.786 4.120 0.000 0.000 0.306 210 V C -1.980 174.079 176.094 -0.057 0.000 1.187 210 V CA -0.583 61.733 62.300 0.026 0.000 0.999 210 V CB 1.951 33.851 31.823 0.129 0.000 1.049 210 V HN 0.944 nan 8.190 nan 0.000 0.431 211 L N 4.278 125.596 121.223 0.158 0.000 2.314 211 L HA 0.533 4.873 4.340 0.000 0.000 0.275 211 L C -0.174 176.729 176.870 0.055 0.000 1.068 211 L CA 0.096 55.040 54.840 0.173 0.000 0.894 211 L CB 0.563 42.807 42.059 0.308 0.000 1.275 211 L HN 0.719 nan 8.230 nan 0.000 0.432 212 D N 2.084 122.501 120.400 0.028 0.000 2.416 212 D HA -0.032 4.608 4.640 0.000 0.000 0.240 212 D C 1.110 177.393 176.300 -0.027 0.000 1.250 212 D CA 0.274 54.262 54.000 -0.019 0.000 0.967 212 D CB 0.666 41.468 40.800 0.004 0.000 1.059 212 D HN 0.524 nan 8.370 nan 0.000 0.512 213 Q N 2.077 121.835 119.800 -0.070 0.000 2.585 213 Q HA -0.199 4.141 4.340 0.000 0.000 0.219 213 Q C 1.426 177.403 176.000 -0.039 0.000 0.984 213 Q CA 1.149 56.920 55.803 -0.053 0.000 0.915 213 Q CB 0.238 28.924 28.738 -0.087 0.000 0.967 213 Q HN 0.537 nan 8.270 nan 0.000 0.530 214 S N -0.639 115.039 115.700 -0.036 0.000 2.348 214 S HA -0.061 4.409 4.470 0.000 0.000 0.219 214 S C 0.892 175.487 174.600 -0.008 0.000 1.033 214 S CA -0.141 58.046 58.200 -0.021 0.000 0.974 214 S CB -0.139 63.052 63.200 -0.015 0.000 0.868 214 S HN 0.203 nan 8.310 nan 0.000 0.459 215 R N 3.487 123.988 120.500 0.001 0.000 2.619 215 R HA 0.111 4.451 4.340 0.000 0.000 0.268 215 R C -1.250 175.053 176.300 0.006 0.000 0.990 215 R CA -0.570 55.535 56.100 0.009 0.000 1.092 215 R CB 0.207 30.520 30.300 0.022 0.000 0.935 215 R HN 0.359 nan 8.270 nan 0.000 0.415 216 P HA -0.056 nan 4.420 nan 0.000 0.219 216 P C 0.380 177.678 177.300 -0.004 0.000 1.154 216 P CA 1.333 64.433 63.100 0.001 0.000 0.826 216 P CB 0.333 32.033 31.700 0.000 0.000 0.795 217 R N -0.216 120.279 120.500 -0.007 0.000 2.076 217 R HA 0.458 4.798 4.340 0.000 0.000 0.125 217 R C 2.804 179.088 176.300 -0.027 0.000 1.907 217 R CA 1.263 57.348 56.100 -0.025 0.000 1.623 217 R CB -1.718 28.564 30.300 -0.031 0.000 1.357 217 R HN 0.039 nan 8.270 nan 0.000 0.476 218 R N -0.780 119.708 120.500 -0.020 0.000 2.191 218 R HA -0.057 4.283 4.340 0.000 0.000 0.248 218 R C 2.505 178.842 176.300 0.062 0.000 1.127 218 R CA 3.995 60.098 56.100 0.005 0.000 0.943 218 R CB -1.864 28.458 30.300 0.037 0.000 0.891 218 R HN 2.507 nan 8.270 nan 0.000 0.439 219 A N -3.031 119.833 122.820 0.074 0.000 3.420 219 A HA -0.125 4.195 4.320 0.000 0.000 0.269 219 A C 0.604 178.300 177.584 0.186 0.000 1.122 219 A CA 1.560 53.657 52.037 0.100 0.000 1.023 219 A CB -2.178 16.873 19.000 0.085 0.000 1.099 219 A HN 1.873 nan 8.150 nan 0.000 0.860 220 F N -0.910 119.054 119.950 0.025 0.000 2.499 220 F HA 0.695 5.222 4.527 0.000 0.000 0.333 220 F C -0.093 175.721 175.800 0.024 0.000 1.138 220 F CA 0.498 58.521 58.000 0.038 0.000 0.945 220 F CB 1.013 40.027 39.000 0.022 0.000 1.181 220 F HN 0.817 nan 8.300 nan 0.000 0.435 221 R N 4.254 124.600 120.500 -0.256 0.000 2.808 221 R HA 0.880 5.220 4.340 0.000 0.000 0.272 221 R C -1.390 174.675 176.300 -0.390 0.000 0.995 221 R CA -1.138 54.868 56.100 -0.156 0.000 0.917 221 R CB 1.485 31.761 30.300 -0.041 0.000 1.217 221 R HN 0.790 nan 8.270 nan 0.000 0.471 222 R N 1.873 122.257 120.500 -0.193 0.000 2.393 222 R HA 0.536 4.876 4.340 0.000 0.000 0.310 222 R C -0.313 175.936 176.300 -0.085 0.000 0.968 222 R CA -1.001 54.993 56.100 -0.176 0.000 0.867 222 R CB 1.603 31.842 30.300 -0.101 0.000 1.124 222 R HN 0.463 nan 8.270 nan 0.000 0.450 223 I N 3.423 123.950 120.570 -0.072 0.000 2.389 223 I HA 0.073 4.243 4.170 0.000 0.000 0.295 223 I C 1.330 177.435 176.117 -0.021 0.000 1.117 223 I CA 0.095 61.374 61.300 -0.034 0.000 1.317 223 I CB -0.530 37.453 38.000 -0.028 0.000 1.431 223 I HN 0.802 nan 8.210 nan 0.000 0.521 224 A N 6.047 128.861 122.820 -0.009 0.000 2.180 224 A HA 0.367 4.687 4.320 0.000 0.000 0.287 224 A C 1.597 179.185 177.584 0.006 0.000 1.417 224 A CA 0.777 52.816 52.037 0.003 0.000 0.858 224 A CB -0.743 18.265 19.000 0.012 0.000 1.208 224 A HN 0.744 nan 8.150 nan 0.000 0.522 225 G N -2.403 106.404 108.800 0.012 0.000 2.508 225 G HA2 0.059 4.019 3.960 0.000 0.000 0.212 225 G HA3 0.059 4.019 3.960 0.000 0.000 0.212 225 G C 1.318 176.222 174.900 0.007 0.000 1.206 225 G CA 1.258 46.365 45.100 0.011 0.000 0.822 225 G HN 0.643 nan 8.290 nan 0.000 0.550 226 T N 1.693 116.253 114.554 0.008 0.000 2.792 226 T HA -0.130 4.220 4.350 0.000 0.000 0.268 226 T C 2.344 177.046 174.700 0.004 0.000 1.059 226 T CA 1.749 63.853 62.100 0.007 0.000 1.136 226 T CB -0.200 68.673 68.868 0.008 0.000 0.846 226 T HN 0.396 nan 8.240 nan 0.000 0.489 227 A N -0.440 122.382 122.820 0.003 0.000 2.252 227 A HA 0.458 4.778 4.320 0.000 0.000 0.213 227 A C 2.043 179.625 177.584 -0.005 0.000 1.188 227 A CA -0.118 51.919 52.037 -0.000 0.000 0.863 227 A CB -0.214 18.787 19.000 0.001 0.000 0.893 227 A HN 0.452 nan 8.150 nan 0.000 0.495 228 L N -0.592 120.629 121.223 -0.005 0.000 2.131 228 L HA -0.084 4.256 4.340 0.000 0.000 0.206 228 L C 2.258 179.123 176.870 -0.010 0.000 1.087 228 L CA 0.812 55.646 54.840 -0.009 0.000 0.767 228 L CB -0.222 41.833 42.059 -0.006 0.000 0.917 228 L HN 0.342 nan 8.230 nan 0.000 0.441 229 E N 0.847 121.043 120.200 -0.006 0.000 2.072 229 E HA -0.325 4.025 4.350 0.000 0.000 0.218 229 E C 1.434 178.029 176.600 -0.009 0.000 1.051 229 E CA 1.818 58.215 56.400 -0.006 0.000 0.880 229 E CB -0.899 28.799 29.700 -0.003 0.000 0.783 229 E HN 0.680 nan 8.360 nan 0.000 0.473 230 Q N 0.686 120.481 119.800 -0.009 0.000 2.383 230 Q HA 0.117 4.457 4.340 0.000 0.000 0.210 230 Q C 1.065 177.055 176.000 -0.017 0.000 0.891 230 Q CA 0.321 56.117 55.803 -0.011 0.000 0.985 230 Q CB -0.237 28.497 28.738 -0.007 0.000 1.409 230 Q HN 0.288 nan 8.270 nan 0.000 0.391 231 L N -1.292 119.918 121.223 -0.022 0.000 2.726 231 L HA 0.184 4.524 4.340 0.000 0.000 0.287 231 L C 0.002 176.850 176.870 -0.037 0.000 1.047 231 L CA -0.301 54.519 54.840 -0.033 0.000 1.304 231 L CB 0.974 43.009 42.059 -0.039 0.000 2.440 231 L HN 0.228 nan 8.230 nan 0.000 0.569 232 V N 4.242 124.139 119.914 -0.028 0.000 2.406 232 V HA 0.439 4.559 4.120 0.000 0.000 0.272 232 V C -2.003 174.077 176.094 -0.023 0.000 1.043 232 V CA -1.390 60.894 62.300 -0.027 0.000 0.915 232 V CB 1.142 32.953 31.823 -0.020 0.000 0.988 232 V HN 0.010 nan 8.190 nan 0.000 0.466 233 P HA 0.398 nan 4.420 nan 0.000 0.279 233 P C -0.205 177.084 177.300 -0.018 0.000 1.239 233 P CA -0.266 62.821 63.100 -0.022 0.000 0.789 233 P CB 1.628 33.312 31.700 -0.026 0.000 0.933 234 A N 2.397 125.208 122.820 -0.015 0.000 2.267 234 A HA 0.482 4.802 4.320 0.000 0.000 0.276 234 A C 0.884 178.460 177.584 -0.013 0.000 1.336 234 A CA 0.289 52.319 52.037 -0.012 0.000 0.815 234 A CB -0.999 17.995 19.000 -0.010 0.000 1.256 234 A HN 0.708 nan 8.150 nan 0.000 0.512 235 E N 0.000 120.193 120.200 -0.011 0.000 2.725 235 E HA 0.000 4.350 4.350 0.000 0.000 0.291 235 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 235 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 235 E HN 0.000 nan 8.360 nan 0.000 0.440