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 3ab4_1_N DATA FIRST_RESID 4 DATA SEQUENCE AVLTGVATDK SEAKVTVLGI SDKPGEAAKV FRALADAEIN IDMVLQNVFS DATA SEQUENCE VEDGTTDITF TCPRSDGRRA MEILKKLQVQ GNWTNVLYDD QVGKVSLVGA DATA SEQUENCE GMKSHPGVTA EFMEALRDVN VNIELISTSE IRISVLIRED DLDAAARALH DATA SEQUENCE EQFQL 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.481 177.584 -0.171 0.000 1.274 4 A CA 0.000 51.920 52.037 -0.195 0.000 0.836 4 A CB 0.000 18.759 19.000 -0.401 0.000 0.831 5 V N -0.613 119.233 119.914 -0.113 0.000 2.823 5 V HA 0.910 5.030 4.120 -0.000 0.000 0.312 5 V C -0.753 175.284 176.094 -0.096 0.000 1.072 5 V CA -0.924 61.323 62.300 -0.088 0.000 0.937 5 V CB 1.619 33.410 31.823 -0.054 0.000 1.013 5 V HN 0.890 nan 8.190 nan 0.000 0.430 6 L N 3.711 124.882 121.223 -0.086 0.000 2.353 6 L HA 0.500 4.840 4.340 -0.000 0.000 0.270 6 L C 1.175 178.012 176.870 -0.054 0.000 1.003 6 L CA 0.023 54.800 54.840 -0.105 0.000 0.862 6 L CB 1.690 43.658 42.059 -0.152 0.000 1.221 6 L HN 0.965 nan 8.230 nan 0.000 0.430 7 T N -1.842 112.683 114.554 -0.048 0.000 3.044 7 T HA 0.438 4.788 4.350 -0.000 0.000 0.255 7 T C 0.784 175.484 174.700 0.002 0.000 1.073 7 T CA 0.466 62.556 62.100 -0.018 0.000 1.125 7 T CB 0.677 69.534 68.868 -0.018 0.000 0.908 7 T HN 0.682 nan 8.240 nan 0.000 0.480 8 G N 0.050 108.844 108.800 -0.011 0.000 2.340 8 G HA2 0.464 4.424 3.960 -0.000 0.000 0.299 8 G HA3 0.464 4.424 3.960 -0.000 0.000 0.299 8 G C -2.027 172.861 174.900 -0.021 0.000 1.291 8 G CA -0.111 44.997 45.100 0.014 0.000 0.841 8 G HN 0.827 nan 8.290 nan 0.000 0.500 9 V N -0.906 118.996 119.914 -0.021 0.000 2.760 9 V HA 0.935 5.055 4.120 -0.000 0.000 0.309 9 V C -0.489 175.595 176.094 -0.017 0.000 1.077 9 V CA 0.239 62.498 62.300 -0.068 0.000 0.910 9 V CB 1.322 33.002 31.823 -0.237 0.000 1.008 9 V HN 2.356 nan 8.190 nan 0.000 0.424 10 A N 4.009 126.829 122.820 0.000 0.000 2.401 10 A HA 0.989 5.309 4.320 -0.000 0.000 0.310 10 A C -0.143 177.455 177.584 0.023 0.000 1.075 10 A CA -0.113 51.936 52.037 0.020 0.000 0.746 10 A CB 2.041 21.052 19.000 0.018 0.000 1.277 10 A HN 1.640 nan 8.150 nan 0.000 0.425 11 T N -1.239 113.332 114.554 0.028 0.000 2.893 11 T HA 0.708 5.058 4.350 -0.000 0.000 0.291 11 T C -1.365 173.349 174.700 0.024 0.000 1.028 11 T CA -0.527 61.589 62.100 0.027 0.000 0.995 11 T CB 1.825 70.711 68.868 0.030 0.000 1.051 11 T HN 0.627 nan 8.240 nan 0.000 0.470 12 D N 0.408 120.821 120.400 0.021 0.000 2.970 12 D HA 0.330 4.970 4.640 -0.000 0.000 0.230 12 D C -0.220 176.089 176.300 0.013 0.000 1.276 12 D CA -0.738 53.273 54.000 0.018 0.000 0.910 12 D CB 1.464 42.275 40.800 0.018 0.000 1.590 12 D HN 0.752 nan 8.370 nan 0.000 0.551 13 K N 1.108 121.515 120.400 0.012 0.000 2.646 13 K HA 0.237 4.557 4.320 -0.000 0.000 0.206 13 K C 0.369 176.973 176.600 0.006 0.000 1.069 13 K CA -0.374 55.917 56.287 0.006 0.000 1.067 13 K CB 0.494 32.998 32.500 0.005 0.000 0.807 13 K HN 0.149 nan 8.250 nan 0.000 0.482 14 S N -0.457 115.250 115.700 0.012 0.000 2.556 14 S HA 0.143 4.612 4.470 -0.000 0.000 0.216 14 S C -0.035 174.578 174.600 0.021 0.000 0.970 14 S CA -0.483 57.727 58.200 0.018 0.000 0.912 14 S CB -0.064 63.149 63.200 0.023 0.000 0.790 14 S HN 0.355 nan 8.310 nan 0.000 0.504 15 E N 0.604 120.811 120.200 0.012 0.000 2.235 15 E HA 0.746 5.096 4.350 -0.000 0.000 0.265 15 E C -0.838 175.751 176.600 -0.018 0.000 0.940 15 E CA -0.939 55.471 56.400 0.016 0.000 0.819 15 E CB 2.078 31.789 29.700 0.020 0.000 1.206 15 E HN 0.363 nan 8.360 nan 0.000 0.409 16 A N 1.693 124.506 122.820 -0.012 0.000 2.320 16 A HA 0.577 4.896 4.320 -0.000 0.000 0.334 16 A C -0.877 176.643 177.584 -0.106 0.000 1.147 16 A CA -0.723 51.251 52.037 -0.106 0.000 0.820 16 A CB 0.737 19.710 19.000 -0.045 0.000 1.218 16 A HN 0.594 nan 8.150 nan 0.000 0.482 17 K N -0.119 120.157 120.400 -0.207 0.000 2.316 17 K HA 0.717 5.036 4.320 -0.000 0.000 0.251 17 K C -1.046 175.379 176.600 -0.291 0.000 0.934 17 K CA -0.682 55.474 56.287 -0.218 0.000 0.802 17 K CB 2.092 34.495 32.500 -0.161 0.000 1.171 17 K HN 0.865 nan 8.250 nan 0.000 0.426 18 V N 0.716 120.338 119.914 -0.488 0.000 2.656 18 V HA 0.603 4.723 4.120 -0.000 0.000 0.307 18 V C -1.438 174.354 176.094 -0.504 0.000 1.051 18 V CA -0.016 62.007 62.300 -0.462 0.000 0.893 18 V CB 2.011 33.578 31.823 -0.428 0.000 0.999 18 V HN 0.934 nan 8.190 nan 0.000 0.426 19 T N 5.780 120.191 114.554 -0.237 0.000 2.792 19 T HA 0.550 4.899 4.350 -0.000 0.000 0.280 19 T C -0.568 174.057 174.700 -0.124 0.000 0.990 19 T CA -0.297 61.706 62.100 -0.162 0.000 0.960 19 T CB 1.419 70.226 68.868 -0.103 0.000 0.939 19 T HN 0.700 nan 8.240 nan 0.000 0.439 20 V N 5.495 125.308 119.914 -0.168 0.000 2.348 20 V HA 0.367 4.487 4.120 -0.000 0.000 0.270 20 V C 0.080 176.016 176.094 -0.263 0.000 1.037 20 V CA -0.690 61.435 62.300 -0.293 0.000 0.872 20 V CB 0.658 32.100 31.823 -0.635 0.000 1.002 20 V HN 0.729 nan 8.190 nan 0.000 0.464 21 L N 4.070 125.202 121.223 -0.152 0.000 2.312 21 L HA 0.598 4.938 4.340 -0.000 0.000 0.281 21 L C 1.231 178.049 176.870 -0.087 0.000 1.070 21 L CA 0.019 54.805 54.840 -0.091 0.000 0.805 21 L CB 1.308 43.356 42.059 -0.017 0.000 1.174 21 L HN 0.905 nan 8.230 nan 0.000 0.434 22 G N 3.792 112.548 108.800 -0.073 0.000 2.272 22 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.280 22 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.280 22 G C 0.077 174.958 174.900 -0.031 0.000 1.067 22 G CA -0.365 44.722 45.100 -0.021 0.000 0.902 22 G HN 0.459 nan 8.290 nan 0.000 0.500 23 I N 1.336 121.802 120.570 -0.174 0.000 2.634 23 I HA 0.139 4.309 4.170 -0.000 0.000 0.284 23 I C 1.459 177.571 176.117 -0.008 0.000 1.124 23 I CA 0.293 61.494 61.300 -0.164 0.000 1.417 23 I CB 1.019 38.828 38.000 -0.318 0.000 1.396 23 I HN 0.480 nan 8.210 nan 0.000 0.571 24 S N 3.930 119.674 115.700 0.073 0.000 2.516 24 S HA 0.011 4.481 4.470 -0.000 0.000 0.282 24 S C 0.062 174.686 174.600 0.039 0.000 1.286 24 S CA -0.789 57.449 58.200 0.062 0.000 1.066 24 S CB 0.784 64.034 63.200 0.084 0.000 0.884 24 S HN 0.517 nan 8.310 nan 0.000 0.491 25 D N 2.311 122.726 120.400 0.026 0.000 2.600 25 D HA 0.143 4.783 4.640 -0.000 0.000 0.226 25 D C -0.131 176.184 176.300 0.026 0.000 1.119 25 D CA 0.224 54.236 54.000 0.020 0.000 1.051 25 D CB -0.289 40.519 40.800 0.013 0.000 1.106 25 D HN 0.601 nan 8.370 nan 0.000 0.491 26 K N 2.466 122.887 120.400 0.034 0.000 2.464 26 K HA 0.458 4.778 4.320 -0.000 0.000 0.253 26 K C -2.819 173.804 176.600 0.038 0.000 0.933 26 K CA -1.921 54.388 56.287 0.035 0.000 0.801 26 K CB 1.927 34.453 32.500 0.042 0.000 1.271 26 K HN -0.062 nan 8.250 nan 0.000 0.430 27 P HA 0.046 nan 4.420 nan 0.000 0.266 27 P C 0.268 177.593 177.300 0.042 0.000 1.193 27 P CA 0.924 64.045 63.100 0.034 0.000 0.770 27 P CB 0.473 32.189 31.700 0.026 0.000 0.836 28 G N 1.638 110.466 108.800 0.047 0.000 2.162 28 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 28 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 28 G C 1.031 175.973 174.900 0.070 0.000 0.976 28 G CA 0.567 45.699 45.100 0.054 0.000 0.655 28 G HN 0.526 nan 8.290 nan 0.000 0.533 29 E N 0.131 120.376 120.200 0.075 0.000 2.140 29 E HA 0.464 4.814 4.350 -0.000 0.000 0.191 29 E C 2.734 179.387 176.600 0.087 0.000 0.973 29 E CA 1.688 58.144 56.400 0.094 0.000 0.829 29 E CB -0.472 29.281 29.700 0.089 0.000 0.781 29 E HN 0.760 nan 8.360 nan 0.000 0.466 30 A N 0.691 123.565 122.820 0.091 0.000 1.969 30 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 30 A C 2.335 180.037 177.584 0.197 0.000 1.169 30 A CA 1.647 53.770 52.037 0.143 0.000 0.635 30 A CB -0.759 18.385 19.000 0.240 0.000 0.810 30 A HN 0.310 nan 8.150 nan 0.000 0.445 31 A N 0.265 123.177 122.820 0.154 0.000 1.865 31 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 31 A C 2.084 179.726 177.584 0.098 0.000 1.191 31 A CA 1.957 54.077 52.037 0.137 0.000 0.623 31 A CB -0.538 18.515 19.000 0.088 0.000 0.826 31 A HN 0.539 nan 8.150 nan 0.000 0.444 32 K N -0.548 119.899 120.400 0.078 0.000 2.059 32 K HA -0.160 4.160 4.320 -0.000 0.000 0.212 32 K C 1.903 178.526 176.600 0.038 0.000 1.050 32 K CA 1.723 58.051 56.287 0.068 0.000 0.927 32 K CB -0.543 32.019 32.500 0.104 0.000 0.714 32 K HN 0.329 nan 8.250 nan 0.000 0.447 33 V N 0.573 120.470 119.914 -0.029 0.000 2.237 33 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 33 V C 2.014 177.895 176.094 -0.355 0.000 1.046 33 V CA 1.866 64.028 62.300 -0.231 0.000 1.007 33 V CB -0.512 30.936 31.823 -0.625 0.000 0.638 33 V HN 0.168 nan 8.190 nan 0.000 0.445 34 F N -0.058 119.859 119.950 -0.056 0.000 2.456 34 F HA 0.037 4.564 4.527 -0.000 0.000 0.298 34 F C 2.403 178.158 175.800 -0.076 0.000 1.104 34 F CA 0.884 58.811 58.000 -0.122 0.000 1.435 34 F CB -0.538 38.390 39.000 -0.120 0.000 1.078 34 F HN 0.030 nan 8.300 nan 0.000 0.546 35 R N 1.447 122.003 120.500 0.093 0.000 2.075 35 R HA -0.031 4.309 4.340 -0.000 0.000 0.232 35 R C 2.129 178.444 176.300 0.025 0.000 1.126 35 R CA 1.619 57.752 56.100 0.055 0.000 0.963 35 R CB -1.159 29.170 30.300 0.048 0.000 0.858 35 R HN 0.178 nan 8.270 nan 0.000 0.435 36 A N 0.787 123.611 122.820 0.007 0.000 1.858 36 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 36 A C 2.000 179.580 177.584 -0.006 0.000 1.190 36 A CA 1.490 53.526 52.037 -0.001 0.000 0.617 36 A CB -0.691 18.308 19.000 -0.000 0.000 0.827 36 A HN 0.274 nan 8.150 nan 0.000 0.443 37 L N -0.281 120.922 121.223 -0.032 0.000 2.043 37 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 37 L C 3.005 179.872 176.870 -0.004 0.000 1.075 37 L CA 1.990 56.807 54.840 -0.037 0.000 0.752 37 L CB -1.546 40.436 42.059 -0.129 0.000 0.891 37 L HN 0.441 nan 8.230 nan 0.000 0.432 38 A N -0.805 122.022 122.820 0.011 0.000 1.933 38 A HA -0.196 4.123 4.320 -0.000 0.000 0.218 38 A C 1.965 179.556 177.584 0.012 0.000 1.175 38 A CA 1.797 53.843 52.037 0.016 0.000 0.628 38 A CB -0.548 18.466 19.000 0.025 0.000 0.814 38 A HN 0.406 nan 8.150 nan 0.000 0.444 39 D N -0.182 120.224 120.400 0.011 0.000 2.312 39 D HA 0.087 4.726 4.640 -0.000 0.000 0.211 39 D C 1.744 178.049 176.300 0.008 0.000 0.964 39 D CA 1.126 55.132 54.000 0.009 0.000 0.877 39 D CB -0.158 40.647 40.800 0.008 0.000 0.924 39 D HN 0.441 nan 8.370 nan 0.000 0.515 40 A N 0.289 123.115 122.820 0.010 0.000 2.251 40 A HA 0.084 4.404 4.320 -0.000 0.000 0.209 40 A C 0.846 178.440 177.584 0.016 0.000 1.187 40 A CA 0.376 52.420 52.037 0.013 0.000 0.823 40 A CB -0.135 18.874 19.000 0.016 0.000 0.846 40 A HN 0.045 nan 8.150 nan 0.000 0.486 41 E N -0.841 119.368 120.200 0.014 0.000 2.791 41 E HA -0.169 4.181 4.350 -0.000 0.000 0.271 41 E C -0.411 176.203 176.600 0.022 0.000 1.044 41 E CA 0.495 56.904 56.400 0.016 0.000 0.814 41 E CB -2.122 27.587 29.700 0.014 0.000 1.400 41 E HN 0.581 nan 8.360 nan 0.000 0.423 42 I N 1.350 121.935 120.570 0.026 0.000 2.452 42 I HA 0.061 4.230 4.170 -0.000 0.000 0.287 42 I C 0.951 177.087 176.117 0.033 0.000 1.079 42 I CA 0.098 61.422 61.300 0.039 0.000 1.387 42 I CB 0.641 38.671 38.000 0.049 0.000 1.404 42 I HN 0.205 nan 8.210 nan 0.000 0.522 43 N N 6.880 125.605 118.700 0.041 0.000 2.408 43 N HA 0.212 4.951 4.740 -0.000 0.000 0.257 43 N C -0.549 174.992 175.510 0.052 0.000 1.064 43 N CA -0.742 52.329 53.050 0.034 0.000 0.952 43 N CB 0.855 39.360 38.487 0.030 0.000 1.093 43 N HN 0.332 nan 8.380 nan 0.000 0.490 44 I N 2.588 123.178 120.570 0.034 0.000 2.612 44 I HA 0.107 4.277 4.170 -0.000 0.000 0.295 44 I C 1.017 177.163 176.117 0.049 0.000 1.011 44 I CA -0.127 61.209 61.300 0.060 0.000 1.326 44 I CB 1.506 39.503 38.000 -0.005 0.000 1.427 44 I HN 0.682 nan 8.210 nan 0.000 0.537 45 D N 3.705 124.157 120.400 0.086 0.000 2.949 45 D HA 0.231 4.871 4.640 -0.000 0.000 0.247 45 D C 0.277 176.603 176.300 0.044 0.000 1.552 45 D CA 0.380 54.410 54.000 0.049 0.000 1.231 45 D CB 0.252 41.084 40.800 0.052 0.000 0.990 45 D HN 0.349 nan 8.370 nan 0.000 0.270 46 M N 0.970 120.613 119.600 0.072 0.000 2.233 46 M HA 0.367 4.846 4.480 -0.000 0.000 0.350 46 M C -0.767 175.595 176.300 0.104 0.000 1.176 46 M CA -0.260 55.075 55.300 0.058 0.000 1.150 46 M CB 1.848 34.477 32.600 0.049 0.000 1.530 46 M HN -0.087 nan 8.290 nan 0.000 0.459 47 V N 4.298 124.242 119.914 0.050 0.000 2.760 47 V HA 0.610 4.730 4.120 -0.000 0.000 0.309 47 V C -0.920 175.202 176.094 0.048 0.000 1.077 47 V CA -0.717 61.632 62.300 0.081 0.000 0.910 47 V CB 2.306 34.082 31.823 -0.078 0.000 1.008 47 V HN 0.749 nan 8.190 nan 0.000 0.424 48 L N 3.730 125.002 121.223 0.081 0.000 2.476 48 L HA 0.595 4.935 4.340 -0.000 0.000 0.269 48 L C -0.820 176.081 176.870 0.050 0.000 0.965 48 L CA -0.039 54.825 54.840 0.040 0.000 0.845 48 L CB 1.903 43.976 42.059 0.023 0.000 1.259 48 L HN 0.812 nan 8.230 nan 0.000 0.403 49 Q N 4.072 123.891 119.800 0.032 0.000 2.292 49 Q HA 0.379 4.719 4.340 -0.000 0.000 0.270 49 Q C -1.555 174.449 176.000 0.007 0.000 1.024 49 Q CA -0.599 55.218 55.803 0.024 0.000 0.768 49 Q CB 1.906 30.667 28.738 0.039 0.000 1.250 49 Q HN 0.615 nan 8.270 nan 0.000 0.447 50 N N 1.746 120.446 118.700 -0.000 0.000 2.538 50 N HA 0.359 5.099 4.740 -0.000 0.000 0.292 50 N C -0.524 174.983 175.510 -0.004 0.000 1.262 50 N CA -0.398 52.649 53.050 -0.005 0.000 0.976 50 N CB 1.360 39.842 38.487 -0.007 0.000 1.161 50 N HN 0.426 nan 8.380 nan 0.000 0.598 51 V N 1.027 120.938 119.914 -0.005 0.000 2.928 51 V HA 0.067 4.186 4.120 -0.000 0.000 0.307 51 V C 1.208 177.300 176.094 -0.004 0.000 1.105 51 V CA 0.323 62.621 62.300 -0.003 0.000 1.223 51 V CB -0.911 30.910 31.823 -0.003 0.000 0.930 51 V HN 0.411 nan 8.190 nan 0.000 0.499 52 F N 2.349 122.297 119.950 -0.002 0.000 2.440 52 F HA 0.535 5.062 4.527 -0.000 0.000 0.323 52 F C 1.019 176.819 175.800 -0.001 0.000 1.192 52 F CA -0.259 57.739 58.000 -0.002 0.000 1.252 52 F CB 0.353 39.354 39.000 0.001 0.000 1.214 52 F HN 0.728 nan 8.300 nan 0.000 0.578 53 S N 1.530 117.230 115.700 -0.000 0.000 2.452 53 S HA 0.368 4.838 4.470 -0.000 0.000 0.284 53 S C 0.937 175.540 174.600 0.004 0.000 1.171 53 S CA 0.125 58.326 58.200 0.002 0.000 1.064 53 S CB 0.756 63.958 63.200 0.002 0.000 0.967 53 S HN 2.040 nan 8.310 nan 0.000 0.484 54 V N 4.193 124.109 119.914 0.004 0.000 2.324 54 V HA -0.121 3.999 4.120 -0.000 0.000 0.250 54 V C 2.706 178.804 176.094 0.007 0.000 1.060 54 V CA 3.250 65.553 62.300 0.005 0.000 1.042 54 V CB -1.477 30.349 31.823 0.004 0.000 0.650 54 V HN 1.071 nan 8.190 nan 0.000 0.450 55 E N -0.229 119.975 120.200 0.007 0.000 2.013 55 E HA -0.342 4.007 4.350 -0.000 0.000 0.202 55 E C 1.867 178.473 176.600 0.010 0.000 1.018 55 E CA 1.995 58.400 56.400 0.008 0.000 0.834 55 E CB -1.144 28.560 29.700 0.007 0.000 0.770 55 E HN 0.808 nan 8.360 nan 0.000 0.459 56 D N -1.237 119.170 120.400 0.011 0.000 2.277 56 D HA 0.161 4.800 4.640 -0.000 0.000 0.208 56 D C 1.608 177.919 176.300 0.017 0.000 0.962 56 D CA 1.392 55.402 54.000 0.016 0.000 0.865 56 D CB 0.308 41.119 40.800 0.017 0.000 0.939 56 D HN 0.738 nan 8.370 nan 0.000 0.510 57 G N 0.686 109.494 108.800 0.014 0.000 2.205 57 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.261 57 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.261 57 G C 0.739 175.648 174.900 0.014 0.000 0.980 57 G CA 1.043 46.151 45.100 0.014 0.000 0.632 57 G HN 0.556 nan 8.290 nan 0.000 0.533 58 T N -2.803 111.758 114.554 0.013 0.000 2.910 58 T HA 0.788 5.138 4.350 -0.000 0.000 0.279 58 T C -0.049 174.648 174.700 -0.006 0.000 0.989 58 T CA 0.470 62.575 62.100 0.008 0.000 0.968 58 T CB 2.795 71.672 68.868 0.015 0.000 1.135 58 T HN 0.728 nan 8.240 nan 0.000 0.562 59 T N -0.761 113.779 114.554 -0.023 0.000 2.696 59 T HA 0.529 4.879 4.350 -0.000 0.000 0.291 59 T C -1.962 172.699 174.700 -0.065 0.000 1.095 59 T CA -0.720 61.360 62.100 -0.033 0.000 1.026 59 T CB 1.578 70.432 68.868 -0.023 0.000 1.390 59 T HN 0.772 nan 8.240 nan 0.000 0.513 60 D N 1.081 121.445 120.400 -0.060 0.000 2.527 60 D HA 0.560 5.200 4.640 -0.000 0.000 0.233 60 D C -0.753 175.509 176.300 -0.063 0.000 1.063 60 D CA -0.268 53.680 54.000 -0.086 0.000 0.880 60 D CB 1.892 42.655 40.800 -0.062 0.000 1.457 60 D HN 0.434 nan 8.370 nan 0.000 0.475 61 I N 0.949 121.470 120.570 -0.081 0.000 2.447 61 I HA 0.207 4.377 4.170 -0.000 0.000 0.287 61 I C -0.224 175.912 176.117 0.032 0.000 1.023 61 I CA -0.478 60.832 61.300 0.016 0.000 1.083 61 I CB 2.107 40.142 38.000 0.058 0.000 1.245 61 I HN 0.018 nan 8.210 nan 0.000 0.434 62 T N 6.279 120.870 114.554 0.061 0.000 2.867 62 T HA 0.698 5.048 4.350 -0.000 0.000 0.282 62 T C -0.567 174.234 174.700 0.169 0.000 1.000 62 T CA -0.335 61.771 62.100 0.011 0.000 1.042 62 T CB 1.128 69.976 68.868 -0.033 0.000 0.973 62 T HN 0.422 nan 8.240 nan 0.000 0.465 63 F N -0.652 119.353 119.950 0.091 0.000 2.650 63 F HA 0.859 5.386 4.527 -0.001 0.000 0.320 63 F C -0.250 175.600 175.800 0.083 0.000 1.091 63 F CA -1.220 56.853 58.000 0.122 0.000 0.962 63 F CB 1.090 40.246 39.000 0.260 0.000 1.363 63 F HN 0.573 nan 8.300 nan 0.000 0.482 64 T N -0.769 113.968 114.554 0.305 0.000 2.916 64 T HA 0.802 5.152 4.350 -0.000 0.000 0.292 64 T C -0.673 174.207 174.700 0.300 0.000 1.055 64 T CA -0.522 61.689 62.100 0.184 0.000 1.009 64 T CB 1.203 70.120 68.868 0.082 0.000 1.118 64 T HN 1.675 nan 8.240 nan 0.000 0.497 65 C N -0.818 118.618 119.300 0.227 0.000 3.321 65 C HA 0.849 5.308 4.460 -0.000 0.000 0.329 65 C C -3.095 171.978 174.990 0.138 0.000 1.394 65 C CA -2.132 57.010 59.018 0.206 0.000 1.291 65 C CB 0.503 28.416 27.740 0.288 0.000 1.606 65 C HN 0.713 nan 8.230 nan 0.000 0.463 66 P HA 0.227 nan 4.420 nan 0.000 0.268 66 P C 0.554 177.915 177.300 0.102 0.000 1.208 66 P CA 0.192 63.344 63.100 0.087 0.000 0.777 66 P CB 0.420 32.163 31.700 0.072 0.000 0.875 67 R N 1.739 122.288 120.500 0.081 0.000 2.189 67 R HA -0.091 4.249 4.340 -0.000 0.000 0.223 67 R C 1.455 177.826 176.300 0.118 0.000 1.092 67 R CA 1.660 57.815 56.100 0.093 0.000 0.989 67 R CB -0.266 30.067 30.300 0.054 0.000 0.876 67 R HN 0.575 nan 8.270 nan 0.000 0.457 68 S N -1.148 114.607 115.700 0.091 0.000 2.593 68 S HA 0.056 4.526 4.470 -0.000 0.000 0.217 68 S C 0.454 175.102 174.600 0.081 0.000 0.966 68 S CA 0.064 58.311 58.200 0.079 0.000 0.914 68 S CB 0.459 63.693 63.200 0.057 0.000 0.776 68 S HN 0.211 nan 8.310 nan 0.000 0.523 69 D N 0.882 121.344 120.400 0.103 0.000 2.469 69 D HA 0.244 4.884 4.640 -0.000 0.000 0.213 69 D C 1.688 178.068 176.300 0.134 0.000 1.135 69 D CA 0.351 54.411 54.000 0.101 0.000 0.834 69 D CB 0.344 41.204 40.800 0.100 0.000 1.009 69 D HN 0.488 nan 8.370 nan 0.000 0.507 70 G N 1.299 110.214 108.800 0.190 0.000 2.421 70 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.216 70 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.216 70 G C 1.889 176.752 174.900 -0.062 0.000 1.171 70 G CA 1.280 46.561 45.100 0.302 0.000 0.775 70 G HN 0.398 nan 8.290 nan 0.000 0.543 71 R N 0.620 121.000 120.500 -0.200 0.000 2.075 71 R HA 0.105 4.445 4.340 -0.000 0.000 0.232 71 R C 2.411 178.626 176.300 -0.141 0.000 1.126 71 R CA 1.834 57.739 56.100 -0.325 0.000 0.963 71 R CB -1.068 29.110 30.300 -0.204 0.000 0.858 71 R HN 0.519 nan 8.270 nan 0.000 0.435 72 R N -0.024 120.449 120.500 -0.045 0.000 2.091 72 R HA -0.072 4.267 4.340 -0.000 0.000 0.238 72 R C 2.500 178.813 176.300 0.021 0.000 1.136 72 R CA 1.742 57.840 56.100 -0.004 0.000 0.959 72 R CB -0.541 29.772 30.300 0.021 0.000 0.856 72 R HN 0.480 nan 8.270 nan 0.000 0.437 73 A N 0.842 123.700 122.820 0.064 0.000 1.898 73 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 73 A C 2.199 179.859 177.584 0.127 0.000 1.181 73 A CA 1.273 53.396 52.037 0.144 0.000 0.620 73 A CB -0.318 18.866 19.000 0.307 0.000 0.819 73 A HN 0.292 nan 8.150 nan 0.000 0.442 74 M N -0.309 119.309 119.600 0.030 0.000 2.159 74 M HA -0.114 4.365 4.480 -0.000 0.000 0.263 74 M C 1.873 178.178 176.300 0.008 0.000 1.063 74 M CA 1.247 56.547 55.300 0.000 0.000 1.110 74 M CB -1.167 31.337 32.600 -0.160 0.000 1.374 74 M HN 0.409 nan 8.290 nan 0.000 0.411 75 E N 0.317 120.504 120.200 -0.020 0.000 2.106 75 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 75 E C 2.109 178.710 176.600 0.001 0.000 0.984 75 E CA 0.978 57.368 56.400 -0.017 0.000 0.806 75 E CB -0.287 29.397 29.700 -0.027 0.000 0.750 75 E HN 0.549 nan 8.360 nan 0.000 0.458 76 I N 0.556 121.138 120.570 0.021 0.000 2.179 76 I HA -0.263 3.906 4.170 -0.000 0.000 0.242 76 I C 1.849 177.987 176.117 0.035 0.000 1.088 76 I CA 0.779 62.094 61.300 0.024 0.000 1.357 76 I CB -0.134 37.888 38.000 0.036 0.000 1.051 76 I HN 0.076 nan 8.210 nan 0.000 0.409 77 L N 1.017 122.296 121.223 0.094 0.000 2.478 77 L HA -0.066 4.274 4.340 -0.000 0.000 0.223 77 L C 2.772 179.676 176.870 0.057 0.000 1.140 77 L CA 1.377 56.315 54.840 0.164 0.000 0.842 77 L CB -1.772 40.502 42.059 0.358 0.000 0.953 77 L HN 0.182 nan 8.230 nan 0.000 0.452 78 K N 0.554 120.964 120.400 0.018 0.000 2.074 78 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 78 K C 2.367 178.910 176.600 -0.096 0.000 1.048 78 K CA 2.187 58.461 56.287 -0.021 0.000 0.926 78 K CB -1.134 31.353 32.500 -0.022 0.000 0.713 78 K HN 0.453 nan 8.250 nan 0.000 0.444 79 K N 0.419 120.744 120.400 -0.125 0.000 2.284 79 K HA 0.412 4.731 4.320 -0.000 0.000 0.198 79 K C 2.250 178.680 176.600 -0.284 0.000 1.048 79 K CA 0.746 56.935 56.287 -0.163 0.000 0.987 79 K CB -0.300 32.133 32.500 -0.112 0.000 0.800 79 K HN 0.379 nan 8.250 nan 0.000 0.486 80 L N 0.664 121.659 121.223 -0.380 0.000 2.131 80 L HA -0.197 4.142 4.340 -0.000 0.000 0.210 80 L C 3.083 179.187 176.870 -1.276 0.000 1.092 80 L CA 1.594 56.043 54.840 -0.652 0.000 0.759 80 L CB -0.263 41.471 42.059 -0.541 0.000 0.903 80 L HN 0.583 nan 8.230 nan 0.000 0.435 81 Q N 0.132 119.206 119.800 -1.210 0.000 2.112 81 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 81 Q C 2.110 177.789 176.000 -0.534 0.000 0.987 81 Q CA 2.244 57.508 55.803 -0.898 0.000 0.858 81 Q CB 0.083 28.716 28.738 -0.175 0.000 0.905 81 Q HN 0.404 nan 8.270 nan 0.000 0.420 82 V N 0.926 120.614 119.914 -0.376 0.000 2.273 82 V HA -0.271 3.849 4.120 -0.000 0.000 0.242 82 V C 2.454 178.408 176.094 -0.235 0.000 1.035 82 V CA 1.983 64.149 62.300 -0.224 0.000 1.013 82 V CB -1.070 30.662 31.823 -0.151 0.000 0.652 82 V HN 0.564 nan 8.190 nan 0.000 0.452 83 Q N 1.558 121.202 119.800 -0.259 0.000 2.084 83 Q HA -0.011 4.329 4.340 -0.000 0.000 0.202 83 Q C 1.438 177.312 176.000 -0.211 0.000 0.978 83 Q CA 1.683 57.368 55.803 -0.195 0.000 0.844 83 Q CB -0.685 27.953 28.738 -0.166 0.000 0.898 83 Q HN 0.548 nan 8.270 nan 0.000 0.426 84 G N 1.492 110.068 108.800 -0.373 0.000 2.634 84 G HA2 0.013 3.972 3.960 -0.000 0.000 0.255 84 G HA3 0.013 3.972 3.960 -0.000 0.000 0.255 84 G C 0.259 175.022 174.900 -0.229 0.000 1.205 84 G CA -0.138 44.767 45.100 -0.326 0.000 0.884 84 G HN 0.570 nan 8.290 nan 0.000 0.549 85 N N -0.652 118.081 118.700 0.055 0.000 2.515 85 N HA -0.047 4.693 4.740 -0.000 0.000 0.191 85 N C -0.215 175.420 175.510 0.209 0.000 1.182 85 N CA -0.156 52.963 53.050 0.114 0.000 0.879 85 N CB 0.002 38.575 38.487 0.143 0.000 0.984 85 N HN 0.416 nan 8.380 nan 0.000 0.453 86 W N 1.463 122.762 121.300 -0.002 0.000 2.148 86 W HA 0.189 4.849 4.660 -0.000 0.000 0.347 86 W C 1.526 178.046 176.519 0.001 0.000 1.288 86 W CA -0.850 56.495 57.345 0.000 0.000 1.252 86 W CB -0.527 28.932 29.460 -0.001 0.000 1.156 86 W HN -0.123 nan 8.180 nan 0.000 0.580 87 T N 1.446 116.140 114.554 0.233 0.000 2.668 87 T HA -0.101 4.249 4.350 -0.000 0.000 0.258 87 T C 0.506 175.286 174.700 0.133 0.000 1.051 87 T CA 1.563 63.743 62.100 0.133 0.000 1.155 87 T CB -0.131 68.787 68.868 0.082 0.000 0.864 87 T HN 0.519 nan 8.240 nan 0.000 0.413 88 N N 0.153 118.937 118.700 0.141 0.000 3.277 88 N HA 0.428 5.167 4.740 -0.000 0.000 0.278 88 N C -1.678 173.929 175.510 0.163 0.000 1.544 88 N CA -0.956 52.183 53.050 0.149 0.000 0.869 88 N CB 1.483 40.024 38.487 0.090 0.000 1.584 88 N HN 0.234 nan 8.380 nan 0.000 0.564 89 V N -1.577 118.429 119.914 0.154 0.000 2.487 89 V HA 0.725 4.845 4.120 -0.000 0.000 0.298 89 V C -1.010 175.134 176.094 0.082 0.000 1.028 89 V CA -0.723 61.653 62.300 0.126 0.000 0.860 89 V CB 0.724 32.670 31.823 0.206 0.000 0.991 89 V HN 0.591 nan 8.190 nan 0.000 0.427 90 L N 5.508 126.760 121.223 0.047 0.000 2.334 90 L HA 0.654 4.993 4.340 -0.000 0.000 0.272 90 L C -1.111 175.813 176.870 0.091 0.000 1.020 90 L CA -0.830 54.042 54.840 0.053 0.000 0.812 90 L CB 1.999 44.063 42.059 0.009 0.000 1.264 90 L HN 0.828 nan 8.230 nan 0.000 0.439 91 Y N 1.271 121.543 120.300 -0.048 0.000 2.386 91 Y HA 0.431 4.981 4.550 -0.000 0.000 0.334 91 Y C -1.400 174.473 175.900 -0.044 0.000 1.002 91 Y CA -1.043 57.023 58.100 -0.056 0.000 1.068 91 Y CB 1.661 40.103 38.460 -0.029 0.000 1.203 91 Y HN 0.467 nan 8.280 nan 0.000 0.443 92 D N 4.345 124.383 120.400 -0.604 0.000 2.542 92 D HA 0.208 4.848 4.640 -0.000 0.000 0.252 92 D C -0.890 175.031 176.300 -0.632 0.000 1.222 92 D CA -0.442 53.270 54.000 -0.479 0.000 0.895 92 D CB 1.089 41.744 40.800 -0.242 0.000 1.207 92 D HN 0.691 nan 8.370 nan 0.000 0.558 93 D N 1.958 122.020 120.400 -0.564 0.000 2.559 93 D HA 0.049 4.689 4.640 -0.000 0.000 0.234 93 D C -0.104 176.103 176.300 -0.155 0.000 1.226 93 D CA -0.071 53.721 54.000 -0.346 0.000 0.830 93 D CB 0.061 40.723 40.800 -0.230 0.000 1.028 93 D HN 0.329 nan 8.370 nan 0.000 0.492 94 Q N 0.365 120.080 119.800 -0.142 0.000 2.318 94 Q HA 0.300 4.639 4.340 -0.000 0.000 0.371 94 Q C -0.885 175.072 176.000 -0.072 0.000 0.896 94 Q CA -0.349 55.407 55.803 -0.079 0.000 1.134 94 Q CB 2.054 30.757 28.738 -0.058 0.000 1.329 94 Q HN 0.148 nan 8.270 nan 0.000 0.413 95 V N -0.251 119.614 119.914 -0.081 0.000 2.630 95 V HA 0.903 5.022 4.120 -0.000 0.000 0.305 95 V C -0.201 175.872 176.094 -0.036 0.000 1.046 95 V CA -0.399 61.864 62.300 -0.062 0.000 0.934 95 V CB 1.714 33.488 31.823 -0.080 0.000 1.003 95 V HN 0.387 nan 8.190 nan 0.000 0.451 96 G N 3.900 112.688 108.800 -0.020 0.000 2.481 96 G HA2 0.590 4.550 3.960 -0.000 0.000 0.315 96 G HA3 0.590 4.550 3.960 -0.000 0.000 0.315 96 G C -1.468 173.436 174.900 0.006 0.000 1.231 96 G CA -0.733 44.365 45.100 -0.004 0.000 0.968 96 G HN 0.799 nan 8.290 nan 0.000 0.482 97 K N 0.456 120.865 120.400 0.015 0.000 2.376 97 K HA 0.603 4.923 4.320 -0.000 0.000 0.257 97 K C -0.626 175.998 176.600 0.040 0.000 0.939 97 K CA -0.646 55.657 56.287 0.026 0.000 0.809 97 K CB 1.877 34.389 32.500 0.020 0.000 1.121 97 K HN 0.490 nan 8.250 nan 0.000 0.425 98 V N -0.191 119.764 119.914 0.069 0.000 2.769 98 V HA 0.739 4.859 4.120 -0.000 0.000 0.312 98 V C -0.704 175.478 176.094 0.146 0.000 1.061 98 V CA -0.591 61.763 62.300 0.090 0.000 0.931 98 V CB 1.747 33.620 31.823 0.082 0.000 1.010 98 V HN 0.684 nan 8.190 nan 0.000 0.433 99 S N 3.557 119.330 115.700 0.122 0.000 2.548 99 S HA 0.690 5.159 4.470 -0.000 0.000 0.276 99 S C -1.121 173.547 174.600 0.112 0.000 1.129 99 S CA -0.481 57.784 58.200 0.109 0.000 0.931 99 S CB 1.683 64.900 63.200 0.028 0.000 1.068 99 S HN 1.067 nan 8.310 nan 0.000 0.480 100 L N 4.302 125.605 121.223 0.133 0.000 2.265 100 L HA 0.634 4.974 4.340 -0.000 0.000 0.289 100 L C -0.937 175.895 176.870 -0.064 0.000 1.033 100 L CA -0.263 54.593 54.840 0.027 0.000 0.814 100 L CB 0.773 42.855 42.059 0.039 0.000 1.203 100 L HN 0.460 nan 8.230 nan 0.000 0.423 101 V N 5.327 125.203 119.914 -0.063 0.000 2.567 101 V HA 0.970 5.089 4.120 -0.000 0.000 0.289 101 V C 0.711 176.756 176.094 -0.082 0.000 1.049 101 V CA 0.330 62.592 62.300 -0.063 0.000 0.969 101 V CB 0.566 32.367 31.823 -0.037 0.000 0.995 101 V HN 1.012 nan 8.190 nan 0.000 0.471 102 G N 2.005 110.758 108.800 -0.078 0.000 2.474 102 G HA2 0.763 4.723 3.960 -0.000 0.000 0.234 102 G HA3 0.763 4.723 3.960 -0.000 0.000 0.234 102 G C -1.362 173.501 174.900 -0.062 0.000 1.204 102 G CA 0.118 45.172 45.100 -0.077 0.000 0.939 102 G HN 1.411 nan 8.290 nan 0.000 0.491 103 A N -1.882 120.901 122.820 -0.062 0.000 2.512 103 A HA 0.762 5.082 4.320 -0.000 0.000 0.294 103 A C 0.468 178.031 177.584 -0.036 0.000 1.054 103 A CA 0.940 52.951 52.037 -0.042 0.000 0.756 103 A CB 0.810 19.790 19.000 -0.032 0.000 1.293 103 A HN 2.702 nan 8.150 nan 0.000 0.395 104 G N 1.242 110.034 108.800 -0.013 0.000 2.142 104 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.225 104 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.225 104 G C 0.684 175.627 174.900 0.072 0.000 1.015 104 G CA 0.597 45.713 45.100 0.027 0.000 0.716 104 G HN 0.843 nan 8.290 nan 0.000 0.508 105 M N -0.554 119.062 119.600 0.026 0.000 2.394 105 M HA 0.076 4.556 4.480 -0.000 0.000 0.264 105 M C 2.423 178.773 176.300 0.083 0.000 1.073 105 M CA 1.798 57.123 55.300 0.043 0.000 1.111 105 M CB -0.120 32.462 32.600 -0.030 0.000 1.401 105 M HN 0.360 nan 8.290 nan 0.000 0.448 106 K N 0.823 121.252 120.400 0.048 0.000 2.059 106 K HA -0.193 4.126 4.320 -0.000 0.000 0.212 106 K C 1.688 178.297 176.600 0.015 0.000 1.050 106 K CA 2.067 58.367 56.287 0.022 0.000 0.927 106 K CB -0.108 32.395 32.500 0.005 0.000 0.714 106 K HN 0.367 nan 8.250 nan 0.000 0.447 107 S N -0.465 115.243 115.700 0.014 0.000 2.603 107 S HA -0.012 4.458 4.470 -0.000 0.000 0.220 107 S C 0.027 174.432 174.600 -0.326 0.000 0.967 107 S CA -0.208 57.915 58.200 -0.129 0.000 0.920 107 S CB -0.196 62.908 63.200 -0.160 0.000 0.773 107 S HN 0.309 nan 8.310 nan 0.000 0.529 108 H N 1.701 120.772 119.070 0.003 0.000 2.348 108 H HA 0.260 4.816 4.556 -0.000 0.000 0.232 108 H C -2.145 173.195 175.328 0.021 0.000 1.419 108 H CA -1.574 54.483 56.048 0.015 0.000 1.416 108 H CB 0.963 30.736 29.762 0.018 0.000 1.510 108 H HN 0.289 nan 8.280 nan 0.000 0.507 109 P HA -0.121 nan 4.420 nan 0.000 0.221 109 P C 1.764 179.117 177.300 0.088 0.000 1.145 109 P CA 0.873 64.008 63.100 0.060 0.000 0.795 109 P CB 0.061 31.777 31.700 0.027 0.000 0.775 110 G N 0.590 109.456 108.800 0.110 0.000 2.475 110 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 110 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 110 G C 1.670 176.680 174.900 0.184 0.000 1.125 110 G CA 0.714 45.891 45.100 0.129 0.000 0.755 110 G HN 0.192 nan 8.290 nan 0.000 0.565 111 V N 0.911 120.943 119.914 0.195 0.000 2.261 111 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 111 V C 3.164 179.412 176.094 0.257 0.000 1.047 111 V CA 2.456 64.899 62.300 0.238 0.000 1.015 111 V CB -1.026 30.842 31.823 0.075 0.000 0.642 111 V HN 0.409 nan 8.190 nan 0.000 0.446 112 T N 0.382 115.018 114.554 0.136 0.000 2.720 112 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 112 T C 2.056 176.864 174.700 0.180 0.000 1.037 112 T CA 1.674 63.838 62.100 0.105 0.000 1.144 112 T CB -0.505 68.375 68.868 0.020 0.000 0.864 112 T HN 0.576 nan 8.240 nan 0.000 0.444 113 A N 1.596 124.505 122.820 0.149 0.000 1.883 113 A HA -0.174 4.145 4.320 -0.000 0.000 0.217 113 A C 2.208 179.889 177.584 0.162 0.000 1.186 113 A CA 1.800 53.914 52.037 0.129 0.000 0.624 113 A CB -0.608 18.445 19.000 0.090 0.000 0.822 113 A HN 0.576 nan 8.150 nan 0.000 0.444 114 E N -1.658 118.665 120.200 0.204 0.000 2.150 114 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 114 E C 1.703 178.415 176.600 0.187 0.000 0.985 114 E CA 0.971 57.448 56.400 0.128 0.000 0.814 114 E CB -0.217 29.526 29.700 0.072 0.000 0.752 114 E HN 0.739 nan 8.360 nan 0.000 0.466 115 F N 0.798 120.933 119.950 0.308 0.000 2.075 115 F HA -0.260 4.267 4.527 -0.000 0.000 0.297 115 F C 2.106 177.976 175.800 0.117 0.000 1.113 115 F CA 1.120 59.300 58.000 0.299 0.000 1.218 115 F CB 0.068 39.217 39.000 0.248 0.000 0.984 115 F HN -0.018 nan 8.300 nan 0.000 0.472 116 M N 0.905 120.774 119.600 0.448 0.000 2.108 116 M HA -0.215 4.265 4.480 -0.000 0.000 0.261 116 M C 2.152 178.515 176.300 0.105 0.000 1.066 116 M CA 1.911 57.371 55.300 0.267 0.000 1.107 116 M CB -1.412 31.296 32.600 0.182 0.000 1.356 116 M HN 0.462 nan 8.290 nan 0.000 0.406 117 E N -0.843 119.397 120.200 0.067 0.000 2.371 117 E HA 0.069 4.419 4.350 -0.000 0.000 0.194 117 E C 1.845 178.417 176.600 -0.047 0.000 1.012 117 E CA 0.873 57.277 56.400 0.008 0.000 0.860 117 E CB -0.287 29.417 29.700 0.006 0.000 0.811 117 E HN 0.376 nan 8.360 nan 0.000 0.502 118 A N 2.180 124.945 122.820 -0.091 0.000 1.898 118 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 118 A C 2.304 179.808 177.584 -0.134 0.000 1.181 118 A CA 0.897 52.839 52.037 -0.157 0.000 0.620 118 A CB -0.551 18.293 19.000 -0.260 0.000 0.819 118 A HN 0.253 nan 8.150 nan 0.000 0.442 119 L N -0.480 120.664 121.223 -0.131 0.000 2.109 119 L HA -0.166 4.173 4.340 -0.000 0.000 0.207 119 L C 2.785 179.629 176.870 -0.044 0.000 1.086 119 L CA 1.741 56.525 54.840 -0.094 0.000 0.760 119 L CB -0.628 41.388 42.059 -0.073 0.000 0.910 119 L HN 0.611 nan 8.230 nan 0.000 0.437 120 R N -0.082 120.403 120.500 -0.024 0.000 2.115 120 R HA -0.133 4.207 4.340 -0.000 0.000 0.230 120 R C 1.379 177.665 176.300 -0.023 0.000 1.111 120 R CA 1.599 57.691 56.100 -0.013 0.000 0.976 120 R CB -0.500 29.800 30.300 -0.000 0.000 0.870 120 R HN 0.177 nan 8.270 nan 0.000 0.445 121 D N 0.008 120.386 120.400 -0.037 0.000 2.347 121 D HA -0.038 4.601 4.640 -0.000 0.000 0.215 121 D C 0.696 176.974 176.300 -0.038 0.000 0.976 121 D CA 0.701 54.678 54.000 -0.038 0.000 0.884 121 D CB 0.592 41.363 40.800 -0.049 0.000 0.915 121 D HN 0.158 nan 8.370 nan 0.000 0.526 122 V N 1.102 120.991 119.914 -0.042 0.000 3.043 122 V HA 0.106 4.226 4.120 -0.000 0.000 0.357 122 V C 0.366 176.444 176.094 -0.027 0.000 1.372 122 V CA -0.124 62.155 62.300 -0.036 0.000 1.214 122 V CB -1.081 30.717 31.823 -0.043 0.000 1.224 122 V HN 0.240 nan 8.190 nan 0.000 0.507 123 N N 0.747 119.434 118.700 -0.022 0.000 2.699 123 N HA -0.198 4.542 4.740 -0.000 0.000 0.256 123 N C -0.347 175.156 175.510 -0.012 0.000 0.993 123 N CA 0.900 53.941 53.050 -0.015 0.000 0.759 123 N CB -0.372 38.108 38.487 -0.012 0.000 0.906 123 N HN 0.610 nan 8.380 nan 0.000 0.541 124 V N 0.588 120.494 119.914 -0.014 0.000 2.555 124 V HA 0.556 4.676 4.120 -0.000 0.000 0.302 124 V C -0.096 175.999 176.094 0.002 0.000 1.038 124 V CA -0.942 61.353 62.300 -0.008 0.000 0.887 124 V CB 1.933 33.748 31.823 -0.014 0.000 0.991 124 V HN 0.348 nan 8.190 nan 0.000 0.434 125 N N 4.434 123.138 118.700 0.006 0.000 2.479 125 N HA 0.497 5.236 4.740 -0.000 0.000 0.285 125 N C -0.696 174.827 175.510 0.023 0.000 1.075 125 N CA -0.398 52.660 53.050 0.013 0.000 0.967 125 N CB 1.105 39.596 38.487 0.007 0.000 1.137 125 N HN 0.773 nan 8.380 nan 0.000 0.472 126 I N 2.940 123.530 120.570 0.035 0.000 2.291 126 I HA 0.137 4.307 4.170 -0.000 0.000 0.290 126 I C 1.048 177.183 176.117 0.029 0.000 1.050 126 I CA -0.091 61.239 61.300 0.049 0.000 1.245 126 I CB 0.972 39.018 38.000 0.078 0.000 1.405 126 I HN 0.658 nan 8.210 nan 0.000 0.478 127 E N 5.121 125.332 120.200 0.019 0.000 2.122 127 E HA 0.117 4.467 4.350 -0.000 0.000 0.190 127 E C 0.111 176.712 176.600 0.001 0.000 0.977 127 E CA 0.697 57.099 56.400 0.004 0.000 0.820 127 E CB 0.615 30.310 29.700 -0.007 0.000 0.770 127 E HN 0.473 nan 8.360 nan 0.000 0.462 128 L N 0.635 121.861 121.223 0.006 0.000 2.434 128 L HA 0.504 4.844 4.340 -0.000 0.000 0.260 128 L C -1.724 175.146 176.870 -0.000 0.000 0.983 128 L CA -0.651 54.188 54.840 -0.002 0.000 0.820 128 L CB 1.903 43.956 42.059 -0.010 0.000 1.361 128 L HN -0.112 nan 8.230 nan 0.000 0.410 129 I N 2.648 123.209 120.570 -0.015 0.000 2.647 129 I HA 0.588 4.758 4.170 -0.000 0.000 0.295 129 I C -0.932 175.155 176.117 -0.050 0.000 1.078 129 I CA -0.521 60.755 61.300 -0.040 0.000 1.048 129 I CB 2.266 40.237 38.000 -0.048 0.000 1.239 129 I HN 0.611 nan 8.210 nan 0.000 0.421 130 S N 2.681 118.338 115.700 -0.072 0.000 2.649 130 S HA 0.713 5.183 4.470 -0.000 0.000 0.274 130 S C -0.645 173.896 174.600 -0.098 0.000 1.176 130 S CA -0.557 57.601 58.200 -0.069 0.000 0.988 130 S CB 1.774 64.946 63.200 -0.046 0.000 1.071 130 S HN 0.791 nan 8.310 nan 0.000 0.478 131 T N -0.368 114.126 114.554 -0.100 0.000 2.888 131 T HA 0.953 5.303 4.350 -0.000 0.000 0.288 131 T C -0.076 174.572 174.700 -0.087 0.000 1.063 131 T CA -0.228 61.799 62.100 -0.122 0.000 1.010 131 T CB 1.456 70.234 68.868 -0.151 0.000 1.214 131 T HN 1.873 nan 8.240 nan 0.000 0.533 132 S N -0.935 114.712 115.700 -0.087 0.000 2.672 132 S HA 0.399 4.868 4.470 -0.000 0.000 0.271 132 S C 0.434 174.997 174.600 -0.061 0.000 1.171 132 S CA -0.897 57.265 58.200 -0.064 0.000 0.817 132 S CB 0.959 64.126 63.200 -0.055 0.000 1.150 132 S HN 0.722 nan 8.310 nan 0.000 0.478 133 E N 0.293 120.467 120.200 -0.044 0.000 2.331 133 E HA -0.086 4.263 4.350 -0.000 0.000 0.199 133 E C 1.279 177.853 176.600 -0.044 0.000 1.008 133 E CA 1.733 58.113 56.400 -0.034 0.000 0.843 133 E CB -0.481 29.207 29.700 -0.020 0.000 0.761 133 E HN 0.689 nan 8.360 nan 0.000 0.507 134 I N -3.546 116.992 120.570 -0.053 0.000 4.338 134 I HA 0.329 4.499 4.170 -0.000 0.000 0.329 134 I C 0.293 176.368 176.117 -0.070 0.000 1.378 134 I CA -0.472 60.794 61.300 -0.056 0.000 1.170 134 I CB 0.810 38.785 38.000 -0.042 0.000 1.206 134 I HN -0.229 nan 8.210 nan 0.000 0.432 135 R N 1.821 122.269 120.500 -0.087 0.000 2.560 135 R HA 0.549 4.889 4.340 -0.000 0.000 0.267 135 R C -1.939 174.271 176.300 -0.150 0.000 1.150 135 R CA -0.524 55.516 56.100 -0.100 0.000 0.997 135 R CB 2.025 32.281 30.300 -0.073 0.000 1.250 135 R HN 0.230 nan 8.270 nan 0.000 0.433 136 I N 3.273 123.717 120.570 -0.211 0.000 2.359 136 I HA 0.306 4.476 4.170 -0.000 0.000 0.284 136 I C -0.403 175.509 176.117 -0.341 0.000 1.018 136 I CA -0.492 60.574 61.300 -0.390 0.000 1.173 136 I CB 1.880 39.461 38.000 -0.699 0.000 1.326 136 I HN 0.435 nan 8.210 nan 0.000 0.462 137 S N 5.517 121.076 115.700 -0.234 0.000 2.503 137 S HA 0.750 5.220 4.470 -0.000 0.000 0.301 137 S C -0.315 174.240 174.600 -0.075 0.000 1.087 137 S CA -0.685 57.459 58.200 -0.094 0.000 1.042 137 S CB 2.454 65.622 63.200 -0.053 0.000 1.043 137 S HN 0.466 nan 8.310 nan 0.000 0.489 138 V N 0.820 120.760 119.914 0.043 0.000 2.925 138 V HA 0.679 4.799 4.120 -0.000 0.000 0.311 138 V C -1.139 174.989 176.094 0.057 0.000 1.104 138 V CA -1.057 61.282 62.300 0.064 0.000 0.954 138 V CB 1.346 33.271 31.823 0.170 0.000 1.022 138 V HN 0.759 nan 8.190 nan 0.000 0.427 139 L N 4.656 125.898 121.223 0.031 0.000 2.309 139 L HA 0.775 5.114 4.340 -0.000 0.000 0.282 139 L C -0.222 176.659 176.870 0.019 0.000 1.036 139 L CA -0.525 54.325 54.840 0.016 0.000 0.806 139 L CB 1.516 43.572 42.059 -0.006 0.000 1.220 139 L HN 0.840 nan 8.230 nan 0.000 0.429 140 I N -1.082 119.495 120.570 0.012 0.000 3.191 140 I HA 0.519 4.689 4.170 -0.000 0.000 0.313 140 I C -0.489 175.623 176.117 -0.007 0.000 1.193 140 I CA -1.326 59.978 61.300 0.008 0.000 0.968 140 I CB 1.841 39.852 38.000 0.019 0.000 1.262 140 I HN 0.441 nan 8.210 nan 0.000 0.456 141 R N 1.595 122.089 120.500 -0.010 0.000 2.566 141 R HA -0.049 4.291 4.340 -0.000 0.000 0.273 141 R C 1.028 177.321 176.300 -0.013 0.000 0.981 141 R CA 0.410 56.500 56.100 -0.016 0.000 1.091 141 R CB 0.383 30.675 30.300 -0.013 0.000 0.924 141 R HN 0.788 nan 8.270 nan 0.000 0.411 142 E N 2.106 122.296 120.200 -0.017 0.000 2.118 142 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 142 E C 0.524 177.120 176.600 -0.006 0.000 0.992 142 E CA 1.602 57.995 56.400 -0.012 0.000 0.804 142 E CB 0.178 29.868 29.700 -0.016 0.000 0.741 142 E HN 0.526 nan 8.360 nan 0.000 0.458 143 D N 0.701 121.096 120.400 -0.008 0.000 2.221 143 D HA -0.142 4.498 4.640 -0.000 0.000 0.204 143 D C 1.015 177.313 176.300 -0.004 0.000 0.982 143 D CA 0.935 54.931 54.000 -0.005 0.000 0.857 143 D CB -0.210 40.586 40.800 -0.006 0.000 0.934 143 D HN 0.242 nan 8.370 nan 0.000 0.475 144 D N -0.427 119.970 120.400 -0.005 0.000 2.355 144 D HA -0.024 4.616 4.640 -0.000 0.000 0.218 144 D C 1.924 178.221 176.300 -0.005 0.000 1.004 144 D CA -0.092 53.905 54.000 -0.006 0.000 0.880 144 D CB 0.109 40.906 40.800 -0.006 0.000 0.911 144 D HN 0.115 nan 8.370 nan 0.000 0.528 145 L N 0.991 122.213 121.223 -0.001 0.000 1.994 145 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 145 L C 1.761 178.634 176.870 0.005 0.000 1.071 145 L CA 1.773 56.614 54.840 0.003 0.000 0.745 145 L CB -0.442 41.621 42.059 0.007 0.000 0.892 145 L HN -0.081 nan 8.230 nan 0.000 0.431 146 D N -0.855 119.551 120.400 0.009 0.000 2.123 146 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 146 D C 1.998 178.306 176.300 0.013 0.000 0.992 146 D CA 1.433 55.443 54.000 0.016 0.000 0.833 146 D CB 0.289 41.097 40.800 0.013 0.000 0.954 146 D HN 0.455 nan 8.370 nan 0.000 0.455 147 A N 0.740 123.560 122.820 -0.001 0.000 1.897 147 A HA 0.066 4.385 4.320 -0.000 0.000 0.215 147 A C 2.331 179.899 177.584 -0.027 0.000 1.181 147 A CA 1.901 53.932 52.037 -0.010 0.000 0.620 147 A CB -0.596 18.395 19.000 -0.015 0.000 0.821 147 A HN 0.261 nan 8.150 nan 0.000 0.443 148 A N 0.148 122.946 122.820 -0.037 0.000 1.858 148 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 148 A C 2.551 180.077 177.584 -0.096 0.000 1.190 148 A CA 2.249 54.239 52.037 -0.078 0.000 0.617 148 A CB -1.275 17.686 19.000 -0.065 0.000 0.827 148 A HN 1.115 nan 8.150 nan 0.000 0.443 149 A N -0.268 122.519 122.820 -0.055 0.000 1.884 149 A HA -0.287 4.032 4.320 -0.000 0.000 0.219 149 A C 2.310 179.883 177.584 -0.019 0.000 1.197 149 A CA 2.235 54.235 52.037 -0.061 0.000 0.637 149 A CB -0.649 18.365 19.000 0.023 0.000 0.827 149 A HN 0.564 nan 8.150 nan 0.000 0.450 150 R N -0.590 119.956 120.500 0.076 0.000 2.081 150 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 150 R C 2.347 178.682 176.300 0.059 0.000 1.131 150 R CA 1.464 57.648 56.100 0.139 0.000 0.960 150 R CB -0.443 29.899 30.300 0.069 0.000 0.856 150 R HN 0.475 nan 8.270 nan 0.000 0.436 151 A N 1.045 123.848 122.820 -0.028 0.000 1.933 151 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 151 A C 2.192 179.710 177.584 -0.111 0.000 1.175 151 A CA 1.187 53.178 52.037 -0.078 0.000 0.628 151 A CB -0.445 18.487 19.000 -0.114 0.000 0.814 151 A HN 0.340 nan 8.150 nan 0.000 0.444 152 L N -1.635 119.509 121.223 -0.131 0.000 2.109 152 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 152 L C 2.626 179.508 176.870 0.020 0.000 1.086 152 L CA 0.972 55.766 54.840 -0.077 0.000 0.760 152 L CB -0.773 41.207 42.059 -0.131 0.000 0.910 152 L HN 0.446 nan 8.230 nan 0.000 0.437 153 H N 0.433 119.529 119.070 0.043 0.000 2.319 153 H HA -0.155 4.401 4.556 -0.000 0.000 0.297 153 H C 2.220 177.557 175.328 0.015 0.000 1.097 153 H CA 1.514 57.588 56.048 0.044 0.000 1.285 153 H CB 0.007 29.779 29.762 0.017 0.000 1.368 153 H HN 0.372 nan 8.280 nan 0.000 0.495 154 E N 0.806 121.064 120.200 0.096 0.000 2.028 154 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 154 E C 2.273 178.834 176.600 -0.065 0.000 0.988 154 E CA 0.488 56.894 56.400 0.010 0.000 0.799 154 E CB -0.186 29.501 29.700 -0.022 0.000 0.755 154 E HN 0.497 nan 8.360 nan 0.000 0.447 155 Q N -0.414 119.278 119.800 -0.179 0.000 2.084 155 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 155 Q C 1.720 177.448 176.000 -0.453 0.000 0.978 155 Q CA 1.105 56.671 55.803 -0.395 0.000 0.844 155 Q CB -0.042 28.308 28.738 -0.648 0.000 0.898 155 Q HN 0.258 nan 8.270 nan 0.000 0.426 156 F N 0.249 120.194 119.950 -0.007 0.000 2.693 156 F HA 0.165 4.692 4.527 -0.000 0.000 0.303 156 F C 0.320 176.131 175.800 0.019 0.000 1.097 156 F CA -0.121 57.882 58.000 0.005 0.000 1.330 156 F CB 0.097 39.098 39.000 0.003 0.000 1.067 156 F HN -0.012 nan 8.300 nan 0.000 0.565 157 Q N 0.575 120.455 119.800 0.133 0.000 2.447 157 Q HA -0.161 4.178 4.340 -0.000 0.000 0.348 157 Q C -0.496 175.578 176.000 0.124 0.000 1.421 157 Q CA 0.508 56.371 55.803 0.101 0.000 0.978 157 Q CB -1.523 27.251 28.738 0.059 0.000 1.191 157 Q HN 0.455 nan 8.270 nan 0.000 0.371 158 L N 0.000 121.330 121.223 0.179 0.000 2.949 158 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 158 L CA 0.000 54.949 54.840 0.181 0.000 0.813 158 L CB 0.000 42.167 42.059 0.181 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502