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 3h02_1_C DATA FIRST_RESID 5 DATA SEQUENCE DETXLYAPVE WHDCSEGYTD IRYEKSTDGI AKITINRPQV RNAFRPLTVK DATA SEQUENCE EXIQALADAR YDDNVGVIIL TGEGDKAFCA GGXXXXXXXX XXXXXXXXXX DATA SEQUENCE XLNVLDFQRQ IRTCPKPVVA XVAGYSIGGG HVLHXXCDLT IAAENAIFGQ DATA SEQUENCE TGPKVGSFDG GWGASYXARI VGQKKAREIW FLCRQYDAQQ ALDXGLVNTV DATA SEQUENCE VPLADLEKET VRWCREXLQN SPXALRCLKA ALNADCDGQA GLQELAGNAT DATA SEQUENCE XLFYXTEEGQ EGRNAFNQKR QPDFSKFKRN P 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.260 176.300 -0.067 0.000 2.045 5 D CA 0.000 53.971 54.000 -0.049 0.000 0.868 5 D CB 0.000 40.776 40.800 -0.040 0.000 0.688 6 E N 0.693 120.864 120.200 -0.048 0.000 2.070 6 E HA -0.123 4.227 4.350 0.000 0.000 0.197 6 E C 0.973 177.580 176.600 0.013 0.000 1.004 6 E CA 1.704 58.078 56.400 -0.044 0.000 0.805 6 E CB -1.050 28.683 29.700 0.055 0.000 0.744 6 E HN 0.493 nan 8.360 nan 0.000 0.451 10 Y N 1.042 121.351 120.300 0.015 0.000 2.571 10 Y HA 0.718 5.268 4.550 0.000 0.000 0.275 10 Y C 1.268 177.170 175.900 0.003 0.000 1.179 10 Y CA -0.554 57.557 58.100 0.018 0.000 1.242 10 Y CB -0.370 38.104 38.460 0.023 0.000 1.126 10 Y HN 0.087 nan 8.280 nan 0.000 0.524 11 A N 2.066 124.946 122.820 0.100 0.000 2.483 11 A HA 0.300 4.620 4.320 0.000 0.000 0.238 11 A C -1.764 175.838 177.584 0.030 0.000 1.070 11 A CA -1.076 50.991 52.037 0.049 0.000 0.770 11 A CB -0.358 18.647 19.000 0.008 0.000 1.008 11 A HN 0.099 nan 8.150 nan 0.000 0.497 12 P HA 0.183 nan 4.420 nan 0.000 0.270 12 P C -0.555 176.694 177.300 -0.085 0.000 1.227 12 P CA -0.050 63.039 63.100 -0.018 0.000 0.788 12 P CB 0.624 32.312 31.700 -0.021 0.000 0.926 13 V N 0.603 120.428 119.914 -0.149 0.000 2.495 13 V HA 0.319 4.439 4.120 0.000 0.000 0.298 13 V C -0.499 175.331 176.094 -0.439 0.000 1.031 13 V CA -0.740 61.348 62.300 -0.354 0.000 0.871 13 V CB 1.306 32.810 31.823 -0.531 0.000 0.988 13 V HN 0.605 nan 8.190 nan 0.000 0.432 14 E N 6.117 126.056 120.200 -0.437 0.000 2.081 14 E HA 0.336 4.686 4.350 0.000 0.000 0.276 14 E C -1.480 174.849 176.600 -0.452 0.000 0.950 14 E CA -0.264 55.918 56.400 -0.364 0.000 0.776 14 E CB 0.689 30.241 29.700 -0.245 0.000 1.094 14 E HN 0.652 nan 8.360 nan 0.000 0.402 15 W N 5.123 126.338 121.300 -0.140 0.000 2.358 15 W HA 0.234 4.894 4.660 0.000 0.000 0.307 15 W C 0.271 176.675 176.519 -0.191 0.000 1.203 15 W CA -0.659 56.624 57.345 -0.102 0.000 1.279 15 W CB 0.716 30.145 29.460 -0.050 0.000 1.264 15 W HN 0.402 nan 8.180 nan 0.000 0.474 16 H N 2.660 121.854 119.070 0.206 0.000 2.562 16 H HA 0.044 4.601 4.556 0.000 0.000 0.314 16 H C -0.369 175.014 175.328 0.091 0.000 1.079 16 H CA -0.426 55.688 56.048 0.109 0.000 1.349 16 H CB 1.116 30.909 29.762 0.052 0.000 1.432 16 H HN 0.273 nan 8.280 nan 0.000 0.479 17 D N 1.998 122.490 120.400 0.153 0.000 2.390 17 D HA 0.050 4.690 4.640 0.000 0.000 0.249 17 D C -0.146 176.208 176.300 0.090 0.000 1.144 17 D CA -0.129 53.930 54.000 0.098 0.000 0.880 17 D CB 0.583 41.432 40.800 0.082 0.000 1.182 17 D HN 0.460 nan 8.370 nan 0.000 0.451 18 C N 2.361 121.706 119.300 0.076 0.000 3.101 18 C HA 0.199 4.659 4.460 0.000 0.000 0.253 18 C C 1.604 176.776 174.990 0.303 0.000 1.754 18 C CA -0.415 58.684 59.018 0.135 0.000 1.756 18 C CB -0.835 26.915 27.740 0.017 0.000 3.227 18 C HN 0.555 nan 8.230 nan 0.000 0.483 19 S N 0.556 116.405 115.700 0.248 0.000 2.562 19 S HA -0.032 4.438 4.470 0.000 0.000 0.221 19 S C 0.616 175.371 174.600 0.257 0.000 0.975 19 S CA 0.351 58.752 58.200 0.334 0.000 0.918 19 S CB -0.081 63.234 63.200 0.193 0.000 0.772 19 S HN 0.744 nan 8.310 nan 0.000 0.531 20 E N 1.235 121.518 120.200 0.138 0.000 2.558 20 E HA 0.303 4.653 4.350 0.000 0.000 0.255 20 E C 1.186 177.747 176.600 -0.066 0.000 0.968 20 E CA 1.000 57.426 56.400 0.043 0.000 0.939 20 E CB -0.273 29.443 29.700 0.027 0.000 0.921 20 E HN 0.235 nan 8.360 nan 0.000 0.477 21 G N 3.164 111.915 108.800 -0.083 0.000 2.258 21 G HA2 -0.287 3.673 3.960 0.000 0.000 0.233 21 G HA3 -0.287 3.673 3.960 0.000 0.000 0.233 21 G C -0.327 174.444 174.900 -0.215 0.000 1.006 21 G CA 0.160 45.147 45.100 -0.188 0.000 0.620 21 G HN 0.461 nan 8.290 nan 0.000 0.511 22 Y N 1.012 121.316 120.300 0.007 0.000 2.301 22 Y HA 0.598 5.148 4.550 0.000 0.000 0.325 22 Y C 1.811 177.705 175.900 -0.011 0.000 1.203 22 Y CA 0.661 58.755 58.100 -0.010 0.000 1.255 22 Y CB 1.732 40.187 38.460 -0.008 0.000 1.232 22 Y HN 0.027 nan 8.280 nan 0.000 0.501 23 T N -0.234 114.412 114.554 0.154 0.000 3.056 23 T HA -0.010 4.340 4.350 0.000 0.000 0.241 23 T C 0.502 175.231 174.700 0.047 0.000 1.006 23 T CA 0.629 62.773 62.100 0.073 0.000 1.115 23 T CB 0.094 68.987 68.868 0.042 0.000 0.939 23 T HN 0.512 nan 8.240 nan 0.000 0.462 24 D N 1.140 121.560 120.400 0.034 0.000 2.349 24 D HA 0.278 4.918 4.640 0.000 0.000 0.214 24 D C 0.504 176.778 176.300 -0.043 0.000 1.063 24 D CA 0.063 54.059 54.000 -0.007 0.000 0.847 24 D CB 0.435 41.225 40.800 -0.017 0.000 0.933 24 D HN 0.554 nan 8.370 nan 0.000 0.513 25 I N -3.096 117.441 120.570 -0.055 0.000 3.074 25 I HA 0.564 4.735 4.170 0.000 0.000 0.310 25 I C -1.069 175.002 176.117 -0.076 0.000 1.153 25 I CA -1.261 59.967 61.300 -0.120 0.000 0.993 25 I CB 2.397 40.239 38.000 -0.264 0.000 1.237 25 I HN -0.435 nan 8.210 nan 0.000 0.443 26 R N 2.144 122.598 120.500 -0.077 0.000 2.664 26 R HA 0.568 4.908 4.340 0.000 0.000 0.286 26 R C -1.801 174.501 176.300 0.004 0.000 0.967 26 R CA -0.838 55.252 56.100 -0.017 0.000 0.933 26 R CB 2.009 32.284 30.300 -0.042 0.000 1.146 26 R HN 0.656 nan 8.270 nan 0.000 0.468 27 Y N 1.139 121.381 120.300 -0.096 0.000 2.354 27 Y HA 0.363 4.913 4.550 0.000 0.000 0.330 27 Y C -1.212 174.692 175.900 0.007 0.000 1.011 27 Y CA -0.917 57.131 58.100 -0.087 0.000 1.099 27 Y CB 1.755 40.152 38.460 -0.105 0.000 1.179 27 Y HN 0.651 nan 8.280 nan 0.000 0.442 28 E N 4.430 124.461 120.200 -0.281 0.000 2.383 28 E HA 0.570 4.921 4.350 0.000 0.000 0.275 28 E C -1.539 175.014 176.600 -0.078 0.000 0.918 28 E CA -1.279 55.019 56.400 -0.170 0.000 0.764 28 E CB 2.863 32.501 29.700 -0.103 0.000 1.252 28 E HN 0.472 nan 8.360 nan 0.000 0.449 29 K N 0.693 121.183 120.400 0.150 0.000 2.464 29 K HA 0.440 4.761 4.320 0.000 0.000 0.253 29 K C -1.001 175.789 176.600 0.316 0.000 0.933 29 K CA -0.759 55.656 56.287 0.213 0.000 0.801 29 K CB 2.200 34.710 32.500 0.017 0.000 1.271 29 K HN 0.574 nan 8.250 nan 0.000 0.430 30 S N -0.115 115.692 115.700 0.179 0.000 2.690 30 S HA 0.220 4.690 4.470 0.000 0.000 0.291 30 S C 0.868 175.485 174.600 0.029 0.000 1.138 30 S CA -0.567 57.630 58.200 -0.005 0.000 1.013 30 S CB 1.504 64.502 63.200 -0.336 0.000 1.053 30 S HN 0.523 nan 8.310 nan 0.000 0.539 31 T N 1.300 115.870 114.554 0.026 0.000 2.833 31 T HA -0.098 4.253 4.350 0.000 0.000 0.269 31 T C 1.014 175.698 174.700 -0.027 0.000 1.054 31 T CA 1.766 63.855 62.100 -0.018 0.000 1.135 31 T CB -0.616 68.253 68.868 0.003 0.000 0.869 31 T HN 0.894 nan 8.240 nan 0.000 0.466 32 D N 0.357 120.736 120.400 -0.036 0.000 2.340 32 D HA 0.238 4.879 4.640 0.000 0.000 0.220 32 D C 1.340 177.635 176.300 -0.008 0.000 1.039 32 D CA 0.575 54.558 54.000 -0.028 0.000 0.866 32 D CB -0.448 40.327 40.800 -0.042 0.000 0.913 32 D HN 0.477 nan 8.370 nan 0.000 0.523 33 G N 0.095 108.899 108.800 0.007 0.000 2.159 33 G HA2 -0.158 3.803 3.960 0.000 0.000 0.170 33 G HA3 -0.158 3.803 3.960 0.000 0.000 0.170 33 G C -0.133 174.810 174.900 0.072 0.000 1.007 33 G CA -0.234 44.887 45.100 0.035 0.000 0.672 33 G HN 0.349 nan 8.290 nan 0.000 0.507 34 I N 1.380 122.007 120.570 0.095 0.000 2.377 34 I HA 0.666 4.836 4.170 0.000 0.000 0.293 34 I C 0.550 176.833 176.117 0.277 0.000 0.987 34 I CA -0.707 60.705 61.300 0.188 0.000 1.185 34 I CB 1.914 40.057 38.000 0.237 0.000 1.341 34 I HN 0.241 nan 8.210 nan 0.000 0.455 35 A N 6.791 129.755 122.820 0.240 0.000 2.318 35 A HA 0.617 4.937 4.320 0.000 0.000 0.324 35 A C -0.578 177.129 177.584 0.204 0.000 1.170 35 A CA -0.633 51.528 52.037 0.207 0.000 0.810 35 A CB 1.122 20.262 19.000 0.233 0.000 1.198 35 A HN 0.716 nan 8.150 nan 0.000 0.484 36 K N 3.133 123.584 120.400 0.085 0.000 2.376 36 K HA 0.627 4.948 4.320 0.000 0.000 0.257 36 K C -1.613 175.012 176.600 0.042 0.000 0.939 36 K CA -0.410 55.852 56.287 -0.043 0.000 0.809 36 K CB 1.027 33.240 32.500 -0.477 0.000 1.121 36 K HN 0.709 nan 8.250 nan 0.000 0.425 37 I N 3.309 123.919 120.570 0.067 0.000 2.339 37 I HA 0.209 4.379 4.170 0.000 0.000 0.290 37 I C -0.451 175.631 176.117 -0.057 0.000 0.994 37 I CA -0.586 60.733 61.300 0.032 0.000 1.191 37 I CB 2.051 40.052 38.000 0.001 0.000 1.343 37 I HN 0.473 nan 8.210 nan 0.000 0.458 38 T N 6.973 121.467 114.554 -0.100 0.000 2.786 38 T HA 0.505 4.855 4.350 0.000 0.000 0.283 38 T C 0.103 174.726 174.700 -0.128 0.000 0.992 38 T CA -0.409 61.621 62.100 -0.118 0.000 0.954 38 T CB 1.018 69.810 68.868 -0.127 0.000 0.934 38 T HN 0.271 nan 8.240 nan 0.000 0.440 39 I N 3.879 124.361 120.570 -0.145 0.000 2.517 39 I HA 0.106 4.276 4.170 0.000 0.000 0.285 39 I C 0.724 176.785 176.117 -0.093 0.000 1.106 39 I CA -0.109 61.112 61.300 -0.131 0.000 1.402 39 I CB 0.262 38.172 38.000 -0.150 0.000 1.399 39 I HN 0.489 nan 8.210 nan 0.000 0.535 40 N N 7.551 126.209 118.700 -0.071 0.000 3.114 40 N HA 0.230 4.970 4.740 0.000 0.000 0.289 40 N C -0.601 174.889 175.510 -0.033 0.000 1.519 40 N CA -0.380 52.641 53.050 -0.048 0.000 1.026 40 N CB 0.251 38.715 38.487 -0.039 0.000 1.306 40 N HN 0.442 nan 8.380 nan 0.000 0.495 41 R N 1.323 121.803 120.500 -0.033 0.000 2.701 41 R HA 0.228 4.568 4.340 0.000 0.000 0.281 41 R C -1.995 174.290 176.300 -0.025 0.000 1.367 41 R CA -1.078 55.007 56.100 -0.025 0.000 1.510 41 R CB 1.176 31.461 30.300 -0.024 0.000 1.306 41 R HN 0.251 nan 8.270 nan 0.000 0.682 42 P HA -0.169 nan 4.420 nan 0.000 0.222 42 P C 0.921 178.213 177.300 -0.013 0.000 1.147 42 P CA 1.078 64.171 63.100 -0.013 0.000 0.790 42 P CB 0.379 32.074 31.700 -0.008 0.000 0.780 43 Q N -0.565 119.225 119.800 -0.016 0.000 2.368 43 Q HA -0.037 4.303 4.340 0.000 0.000 0.210 43 Q C 0.741 176.725 176.000 -0.028 0.000 0.982 43 Q CA 0.802 56.594 55.803 -0.018 0.000 0.884 43 Q CB -0.050 28.677 28.738 -0.017 0.000 0.933 43 Q HN 0.152 nan 8.270 nan 0.000 0.460 44 V N 0.683 120.577 119.914 -0.034 0.000 2.778 44 V HA 0.156 4.276 4.120 0.000 0.000 0.356 44 V C -0.206 175.854 176.094 -0.056 0.000 1.283 44 V CA -0.235 62.035 62.300 -0.050 0.000 1.247 44 V CB -0.033 31.758 31.823 -0.054 0.000 1.408 44 V HN 0.314 nan 8.190 nan 0.000 0.620 45 R N 1.753 122.230 120.500 -0.039 0.000 3.610 45 R HA -0.229 4.112 4.340 0.000 0.000 0.274 45 R C 0.450 176.738 176.300 -0.019 0.000 1.123 45 R CA 0.690 56.777 56.100 -0.022 0.000 0.747 45 R CB -1.467 28.796 30.300 -0.062 0.000 1.149 45 R HN 0.677 nan 8.270 nan 0.000 0.471 46 N N -2.689 115.993 118.700 -0.030 0.000 2.725 46 N HA -0.208 4.532 4.740 0.000 0.000 0.249 46 N C 0.110 175.594 175.510 -0.043 0.000 1.103 46 N CA 1.374 54.400 53.050 -0.039 0.000 0.707 46 N CB -0.977 37.478 38.487 -0.053 0.000 1.043 46 N HN 0.623 nan 8.380 nan 0.000 0.553 47 A N 0.124 122.898 122.820 -0.077 0.000 2.425 47 A HA 0.475 4.795 4.320 0.000 0.000 0.242 47 A C 0.524 178.043 177.584 -0.108 0.000 1.077 47 A CA -0.211 51.727 52.037 -0.165 0.000 0.781 47 A CB 0.095 18.971 19.000 -0.207 0.000 1.020 47 A HN 0.339 nan 8.150 nan 0.000 0.494 48 F N 0.022 119.949 119.950 -0.039 0.000 2.440 48 F HA 0.823 5.350 4.527 0.000 0.000 0.328 48 F C 0.338 176.116 175.800 -0.036 0.000 1.070 48 F CA -1.183 56.785 58.000 -0.053 0.000 1.011 48 F CB 1.195 40.155 39.000 -0.066 0.000 1.226 48 F HN 0.820 nan 8.300 nan 0.000 0.491 49 R N 1.382 122.021 120.500 0.232 0.000 2.930 49 R HA 0.593 4.933 4.340 0.000 0.000 0.257 49 R C -2.675 173.724 176.300 0.166 0.000 1.107 49 R CA -1.795 54.393 56.100 0.146 0.000 0.999 49 R CB 1.216 31.547 30.300 0.052 0.000 1.209 49 R HN 0.301 nan 8.270 nan 0.000 0.486 50 P HA -0.208 nan 4.420 nan 0.000 0.216 50 P C 1.402 178.708 177.300 0.011 0.000 1.157 50 P CA 1.013 64.148 63.100 0.058 0.000 0.880 50 P CB 0.041 31.765 31.700 0.041 0.000 0.791 51 L N -0.729 120.501 121.223 0.012 0.000 2.042 51 L HA -0.150 4.190 4.340 0.000 0.000 0.210 51 L C 1.895 178.746 176.870 -0.031 0.000 1.076 51 L CA 2.261 57.098 54.840 -0.005 0.000 0.749 51 L CB -1.727 40.336 42.059 0.005 0.000 0.893 51 L HN -0.034 nan 8.230 nan 0.000 0.432 52 T N -1.217 113.321 114.554 -0.026 0.000 2.788 52 T HA -0.151 4.200 4.350 0.000 0.000 0.268 52 T C 1.966 176.540 174.700 -0.211 0.000 1.044 52 T CA 1.590 63.644 62.100 -0.077 0.000 1.139 52 T CB -0.515 68.351 68.868 -0.003 0.000 0.867 52 T HN 0.241 nan 8.240 nan 0.000 0.454 53 V N 1.635 121.419 119.914 -0.218 0.000 2.307 53 V HA -0.138 3.982 4.120 0.000 0.000 0.245 53 V C 2.544 178.444 176.094 -0.324 0.000 1.045 53 V CA 1.576 63.640 62.300 -0.393 0.000 1.024 53 V CB -0.587 31.052 31.823 -0.308 0.000 0.651 53 V HN 0.437 nan 8.190 nan 0.000 0.449 54 K N 0.420 120.721 120.400 -0.164 0.000 2.074 54 K HA -0.185 4.135 4.320 0.000 0.000 0.209 54 K C 1.089 177.628 176.600 -0.102 0.000 1.048 54 K CA 1.319 57.546 56.287 -0.101 0.000 0.926 54 K CB -0.053 32.422 32.500 -0.043 0.000 0.713 54 K HN 0.609 nan 8.250 nan 0.000 0.444 58 Q N 1.720 121.497 119.800 -0.038 0.000 2.050 58 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 58 Q C 2.297 178.274 176.000 -0.039 0.000 0.980 58 Q CA 2.142 57.958 55.803 0.021 0.000 0.840 58 Q CB -0.129 28.682 28.738 0.123 0.000 0.898 58 Q HN 0.613 nan 8.270 nan 0.000 0.424 59 A N 0.953 123.634 122.820 -0.232 0.000 1.902 59 A HA -0.174 4.147 4.320 0.000 0.000 0.217 59 A C 2.053 179.413 177.584 -0.373 0.000 1.181 59 A CA 1.206 52.868 52.037 -0.626 0.000 0.623 59 A CB -0.566 17.782 19.000 -1.086 0.000 0.818 59 A HN 0.332 nan 8.150 nan 0.000 0.443 60 L N -0.353 120.795 121.223 -0.126 0.000 2.093 60 L HA 0.031 4.371 4.340 0.000 0.000 0.208 60 L C 2.607 179.523 176.870 0.077 0.000 1.085 60 L CA 1.980 56.842 54.840 0.038 0.000 0.755 60 L CB -0.831 41.332 42.059 0.173 0.000 0.904 60 L HN 0.331 nan 8.230 nan 0.000 0.435 61 A N -0.893 121.981 122.820 0.090 0.000 1.933 61 A HA -0.267 4.053 4.320 0.000 0.000 0.218 61 A C 2.183 179.912 177.584 0.243 0.000 1.175 61 A CA 1.811 53.954 52.037 0.177 0.000 0.628 61 A CB -0.929 18.166 19.000 0.159 0.000 0.814 61 A HN 0.632 nan 8.150 nan 0.000 0.444 62 D N 0.175 120.670 120.400 0.158 0.000 2.092 62 D HA -0.141 4.500 4.640 0.000 0.000 0.193 62 D C 2.142 178.603 176.300 0.268 0.000 0.994 62 D CA 1.573 55.702 54.000 0.215 0.000 0.828 62 D CB -0.123 40.803 40.800 0.210 0.000 0.963 62 D HN 0.322 nan 8.370 nan 0.000 0.450 63 A N 1.555 124.532 122.820 0.261 0.000 1.908 63 A HA -0.224 4.096 4.320 0.000 0.000 0.218 63 A C 2.368 180.040 177.584 0.147 0.000 1.181 63 A CA 1.907 54.093 52.037 0.248 0.000 0.627 63 A CB -0.787 18.359 19.000 0.243 0.000 0.818 63 A HN 0.328 nan 8.150 nan 0.000 0.445 64 R N -1.928 118.633 120.500 0.101 0.000 2.091 64 R HA -0.188 4.152 4.340 0.000 0.000 0.238 64 R C 1.562 177.795 176.300 -0.111 0.000 1.136 64 R CA 2.052 58.131 56.100 -0.035 0.000 0.959 64 R CB -0.391 29.849 30.300 -0.100 0.000 0.856 64 R HN 0.574 nan 8.270 nan 0.000 0.437 65 Y N 0.158 120.495 120.300 0.062 0.000 2.511 65 Y HA 0.080 4.630 4.550 0.000 0.000 0.279 65 Y C 0.160 176.094 175.900 0.057 0.000 1.157 65 Y CA 0.028 58.160 58.100 0.053 0.000 1.300 65 Y CB 0.215 38.704 38.460 0.047 0.000 1.052 65 Y HN 0.049 nan 8.280 nan 0.000 0.529 66 D N 1.016 121.526 120.400 0.184 0.000 2.365 66 D HA -0.027 4.613 4.640 0.000 0.000 0.237 66 D C 0.602 176.954 176.300 0.088 0.000 1.190 66 D CA -0.105 53.977 54.000 0.136 0.000 0.867 66 D CB 0.602 41.488 40.800 0.143 0.000 1.050 66 D HN 0.354 nan 8.370 nan 0.000 0.491 67 D N 2.550 122.993 120.400 0.072 0.000 2.350 67 D HA -0.194 4.446 4.640 0.000 0.000 0.216 67 D C 1.069 177.390 176.300 0.036 0.000 0.968 67 D CA 0.544 54.571 54.000 0.046 0.000 0.894 67 D CB -0.067 40.757 40.800 0.041 0.000 0.909 67 D HN 0.276 nan 8.370 nan 0.000 0.520 68 N N -0.171 118.552 118.700 0.039 0.000 2.415 68 N HA -0.038 4.702 4.740 0.000 0.000 0.176 68 N C -0.391 175.141 175.510 0.037 0.000 1.042 68 N CA 0.086 53.153 53.050 0.028 0.000 0.902 68 N CB 0.347 38.843 38.487 0.016 0.000 0.986 68 N HN -0.014 nan 8.380 nan 0.000 0.447 69 V N 0.547 120.493 119.914 0.054 0.000 2.488 69 V HA 0.398 4.518 4.120 0.000 0.000 0.277 69 V C 1.330 177.458 176.094 0.057 0.000 1.046 69 V CA 0.196 62.537 62.300 0.069 0.000 0.986 69 V CB 1.095 32.979 31.823 0.101 0.000 0.989 69 V HN 0.343 nan 8.190 nan 0.000 0.475 70 G N 3.921 112.755 108.800 0.055 0.000 2.748 70 G HA2 0.369 4.329 3.960 0.000 0.000 0.204 70 G HA3 0.369 4.329 3.960 0.000 0.000 0.204 70 G C 0.197 175.130 174.900 0.054 0.000 1.095 70 G CA 0.741 45.867 45.100 0.044 0.000 0.775 70 G HN 0.844 nan 8.290 nan 0.000 0.531 71 V N -1.307 118.653 119.914 0.077 0.000 2.888 71 V HA 0.786 4.906 4.120 0.000 0.000 0.309 71 V C -1.437 174.729 176.094 0.119 0.000 1.114 71 V CA -1.442 60.911 62.300 0.089 0.000 0.940 71 V CB 1.957 33.838 31.823 0.097 0.000 1.021 71 V HN -0.049 nan 8.190 nan 0.000 0.426 72 I N 4.368 125.006 120.570 0.113 0.000 2.441 72 I HA 0.596 4.766 4.170 0.000 0.000 0.295 72 I C -0.149 176.047 176.117 0.131 0.000 0.994 72 I CA -0.502 60.880 61.300 0.135 0.000 1.144 72 I CB 1.735 39.807 38.000 0.121 0.000 1.314 72 I HN 0.560 nan 8.210 nan 0.000 0.445 73 I N 5.890 126.545 120.570 0.143 0.000 2.441 73 I HA 0.399 4.569 4.170 0.000 0.000 0.295 73 I C -1.011 175.175 176.117 0.116 0.000 0.994 73 I CA -0.899 60.477 61.300 0.127 0.000 1.144 73 I CB 1.829 39.903 38.000 0.124 0.000 1.314 73 I HN 0.302 nan 8.210 nan 0.000 0.445 74 L N 6.312 127.627 121.223 0.154 0.000 2.322 74 L HA 0.722 5.062 4.340 0.000 0.000 0.281 74 L C -0.376 176.649 176.870 0.258 0.000 1.014 74 L CA 0.379 55.324 54.840 0.175 0.000 0.815 74 L CB 1.630 43.830 42.059 0.236 0.000 1.247 74 L HN 0.684 nan 8.230 nan 0.000 0.421 75 T N 2.346 116.959 114.554 0.098 0.000 2.739 75 T HA 0.783 5.134 4.350 0.000 0.000 0.303 75 T C -0.887 173.745 174.700 -0.112 0.000 1.389 75 T CA -0.087 62.090 62.100 0.128 0.000 1.001 75 T CB 1.314 70.247 68.868 0.109 0.000 1.436 75 T HN 0.880 nan 8.240 nan 0.000 0.500 76 G N 0.916 109.684 108.800 -0.054 0.000 2.420 76 G HA2 0.562 4.522 3.960 0.000 0.000 0.331 76 G HA3 0.562 4.522 3.960 0.000 0.000 0.331 76 G C -0.889 173.989 174.900 -0.036 0.000 1.168 76 G CA -0.449 44.589 45.100 -0.102 0.000 0.936 76 G HN 0.708 nan 8.290 nan 0.000 0.479 77 E N 0.495 120.665 120.200 -0.049 0.000 2.414 77 E HA 0.461 4.811 4.350 0.000 0.000 0.263 77 E C 0.989 177.582 176.600 -0.012 0.000 1.000 77 E CA 1.529 57.908 56.400 -0.035 0.000 0.914 77 E CB 0.287 29.965 29.700 -0.038 0.000 0.948 77 E HN 1.486 nan 8.360 nan 0.000 0.444 78 G N 4.159 112.955 108.800 -0.008 0.000 2.660 78 G HA2 -0.213 3.747 3.960 0.000 0.000 0.215 78 G HA3 -0.213 3.747 3.960 0.000 0.000 0.215 78 G C -0.119 174.788 174.900 0.012 0.000 1.345 78 G CA -0.093 45.009 45.100 0.003 0.000 0.877 78 G HN 0.597 nan 8.290 nan 0.000 0.549 79 D N -0.565 119.843 120.400 0.013 0.000 2.469 79 D HA 0.138 4.778 4.640 0.000 0.000 0.213 79 D C 1.810 178.115 176.300 0.008 0.000 1.135 79 D CA 0.487 54.493 54.000 0.009 0.000 0.834 79 D CB 0.652 41.453 40.800 0.001 0.000 1.009 79 D HN 0.469 nan 8.370 nan 0.000 0.507 80 K N 0.368 120.785 120.400 0.028 0.000 2.356 80 K HA 0.342 4.662 4.320 0.000 0.000 0.195 80 K C -0.142 176.525 176.600 0.111 0.000 1.037 80 K CA 0.222 56.541 56.287 0.054 0.000 1.014 80 K CB 0.647 33.193 32.500 0.077 0.000 0.815 80 K HN 0.005 nan 8.250 nan 0.000 0.507 81 A N -0.012 122.868 122.820 0.099 0.000 2.540 81 A HA 0.343 4.663 4.320 0.000 0.000 0.297 81 A C -0.669 177.002 177.584 0.144 0.000 1.056 81 A CA -0.777 51.349 52.037 0.148 0.000 0.700 81 A CB 0.448 19.538 19.000 0.150 0.000 1.280 81 A HN 0.196 nan 8.150 nan 0.000 0.398 82 F N 1.733 121.689 119.950 0.011 0.000 2.188 82 F HA 0.417 4.945 4.527 0.000 0.000 0.289 82 F C 0.672 176.508 175.800 0.060 0.000 1.082 82 F CA 0.946 58.955 58.000 0.015 0.000 1.282 82 F CB 0.350 39.341 39.000 -0.015 0.000 1.060 82 F HN 0.932 nan 8.300 nan 0.000 0.493 83 C N 0.726 120.108 119.300 0.137 0.000 3.097 83 C HA 0.598 5.058 4.460 0.000 0.000 0.422 83 C C 0.624 175.701 174.990 0.145 0.000 0.999 83 C CA -0.432 58.616 59.018 0.050 0.000 1.235 83 C CB 0.008 27.738 27.740 -0.017 0.000 1.615 83 C HN 0.638 nan 8.230 nan 0.000 0.553 84 A N 3.295 126.139 122.820 0.040 0.000 2.251 84 A HA 0.696 5.016 4.320 0.000 0.000 0.209 84 A C 1.216 178.766 177.584 -0.057 0.000 1.187 84 A CA 1.235 53.269 52.037 -0.005 0.000 0.823 84 A CB -0.417 18.527 19.000 -0.094 0.000 0.846 84 A HN 2.528 nan 8.150 nan 0.000 0.486 85 G N -2.654 106.073 108.800 -0.122 0.000 2.340 85 G HA2 0.477 4.437 3.960 0.000 0.000 0.282 85 G HA3 0.477 4.437 3.960 0.000 0.000 0.282 85 G C -0.057 174.349 174.900 -0.822 0.000 1.312 85 G CA -0.221 44.717 45.100 -0.270 0.000 0.942 85 G HN 0.998 nan 8.290 nan 0.000 0.495 107 N N 0.186 118.915 118.700 0.048 0.000 2.573 107 N HA -0.047 4.693 4.740 0.000 0.000 0.187 107 N C 1.595 177.125 175.510 0.033 0.000 1.107 107 N CA 1.176 54.245 53.050 0.032 0.000 0.918 107 N CB 0.337 38.830 38.487 0.011 0.000 0.966 107 N HN 0.486 nan 8.380 nan 0.000 0.448 108 V N -0.060 119.869 119.914 0.024 0.000 2.594 108 V HA -0.177 3.944 4.120 0.000 0.000 0.253 108 V C 1.768 177.926 176.094 0.106 0.000 1.069 108 V CA 1.121 63.421 62.300 -0.000 0.000 1.082 108 V CB -0.304 31.471 31.823 -0.080 0.000 0.680 108 V HN 0.204 nan 8.190 nan 0.000 0.469 109 L N 0.303 121.589 121.223 0.104 0.000 2.083 109 L HA -0.168 4.173 4.340 0.000 0.000 0.209 109 L C 2.065 179.018 176.870 0.138 0.000 1.083 109 L CA 2.309 57.221 54.840 0.119 0.000 0.752 109 L CB -1.136 40.963 42.059 0.067 0.000 0.899 109 L HN 0.411 nan 8.230 nan 0.000 0.433 110 D N -1.455 119.014 120.400 0.116 0.000 2.097 110 D HA -0.233 4.407 4.640 0.000 0.000 0.195 110 D C 1.995 178.392 176.300 0.162 0.000 0.989 110 D CA 1.019 55.092 54.000 0.121 0.000 0.827 110 D CB -0.247 40.609 40.800 0.093 0.000 0.966 110 D HN 0.181 nan 8.370 nan 0.000 0.456 111 F N 1.621 121.560 119.950 -0.018 0.000 2.134 111 F HA -0.174 4.354 4.527 0.000 0.000 0.299 111 F C 2.130 177.915 175.800 -0.024 0.000 1.097 111 F CA 1.448 59.418 58.000 -0.051 0.000 1.264 111 F CB -0.468 38.455 39.000 -0.128 0.000 1.001 111 F HN -0.058 nan 8.300 nan 0.000 0.479 112 Q N -0.160 119.623 119.800 -0.027 0.000 2.061 112 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 112 Q C 2.366 178.289 176.000 -0.128 0.000 0.984 112 Q CA 2.055 57.803 55.803 -0.091 0.000 0.846 112 Q CB -0.328 28.536 28.738 0.210 0.000 0.902 112 Q HN 0.416 nan 8.270 nan 0.000 0.421 113 R N 0.422 120.999 120.500 0.130 0.000 2.091 113 R HA -0.197 4.143 4.340 0.000 0.000 0.238 113 R C 2.344 178.602 176.300 -0.070 0.000 1.136 113 R CA 1.527 57.697 56.100 0.117 0.000 0.959 113 R CB -0.249 30.191 30.300 0.234 0.000 0.856 113 R HN 0.366 nan 8.270 nan 0.000 0.437 114 Q N 0.838 120.596 119.800 -0.070 0.000 2.124 114 Q HA -0.142 4.199 4.340 0.000 0.000 0.202 114 Q C 2.050 177.934 176.000 -0.193 0.000 0.977 114 Q CA 1.306 57.063 55.803 -0.077 0.000 0.850 114 Q CB 0.033 28.790 28.738 0.031 0.000 0.901 114 Q HN 0.370 nan 8.270 nan 0.000 0.429 115 I N 0.070 120.418 120.570 -0.370 0.000 2.179 115 I HA -0.267 3.904 4.170 0.000 0.000 0.242 115 I C 2.576 178.499 176.117 -0.324 0.000 1.088 115 I CA 1.055 62.122 61.300 -0.388 0.000 1.357 115 I CB -0.248 37.434 38.000 -0.530 0.000 1.051 115 I HN 0.157 nan 8.210 nan 0.000 0.409 116 R N 1.380 121.634 120.500 -0.411 0.000 2.083 116 R HA -0.177 4.163 4.340 0.000 0.000 0.237 116 R C 2.225 178.362 176.300 -0.272 0.000 1.137 116 R CA 2.429 58.253 56.100 -0.460 0.000 0.951 116 R CB -0.906 28.972 30.300 -0.704 0.000 0.851 116 R HN 0.487 nan 8.270 nan 0.000 0.434 117 T N -2.849 111.594 114.554 -0.186 0.000 3.129 117 T HA 0.067 4.418 4.350 0.000 0.000 0.251 117 T C 0.956 175.601 174.700 -0.092 0.000 1.117 117 T CA 0.136 62.172 62.100 -0.107 0.000 1.034 117 T CB -0.974 67.864 68.868 -0.051 0.000 0.968 117 T HN 0.265 nan 8.240 nan 0.000 0.526 118 C N 4.879 124.115 119.300 -0.108 0.000 2.633 118 C HA 0.270 4.731 4.460 0.000 0.000 0.415 118 C C -0.724 174.221 174.990 -0.076 0.000 1.393 118 C CA -1.691 57.276 59.018 -0.086 0.000 1.700 118 C CB 0.461 28.152 27.740 -0.082 0.000 2.541 118 C HN 0.386 nan 8.230 nan 0.000 0.603 119 P HA 0.047 nan 4.420 nan 0.000 0.249 119 P C -0.378 176.899 177.300 -0.038 0.000 1.241 119 P CA 0.945 64.012 63.100 -0.055 0.000 0.781 119 P CB -0.096 31.568 31.700 -0.060 0.000 1.088 120 K N 0.490 120.871 120.400 -0.033 0.000 2.318 120 K HA 0.514 4.835 4.320 0.000 0.000 0.249 120 K C -2.831 173.766 176.600 -0.005 0.000 0.942 120 K CA -2.797 53.484 56.287 -0.009 0.000 0.808 120 K CB 1.259 33.761 32.500 0.005 0.000 1.189 120 K HN -0.216 nan 8.250 nan 0.000 0.428 121 P HA 0.035 nan 4.420 nan 0.000 0.268 121 P C -1.007 176.312 177.300 0.031 0.000 1.205 121 P CA -0.309 62.803 63.100 0.020 0.000 0.771 121 P CB 0.603 32.330 31.700 0.045 0.000 0.858 122 V N 4.335 124.259 119.914 0.017 0.000 2.448 122 V HA 0.308 4.428 4.120 0.000 0.000 0.295 122 V C 0.003 176.124 176.094 0.045 0.000 1.025 122 V CA -0.626 61.691 62.300 0.028 0.000 0.859 122 V CB 2.070 33.882 31.823 -0.018 0.000 0.988 122 V HN 0.197 nan 8.190 nan 0.000 0.431 123 V N 4.175 124.133 119.914 0.074 0.000 2.417 123 V HA 0.783 4.904 4.120 0.000 0.000 0.291 123 V C 0.600 176.744 176.094 0.083 0.000 1.024 123 V CA -0.338 62.003 62.300 0.069 0.000 0.861 123 V CB 1.493 33.363 31.823 0.078 0.000 0.985 123 V HN 1.022 nan 8.190 nan 0.000 0.436 127 A N 3.287 126.091 122.820 -0.026 0.000 2.342 127 A HA 1.007 5.327 4.320 0.000 0.000 0.323 127 A C 0.723 178.263 177.584 -0.074 0.000 1.125 127 A CA 0.396 52.404 52.037 -0.048 0.000 0.785 127 A CB 1.464 20.462 19.000 -0.005 0.000 1.221 127 A HN 2.575 nan 8.150 nan 0.000 0.463 128 G N 0.690 109.392 108.800 -0.163 0.000 2.552 128 G HA2 -0.219 3.741 3.960 0.000 0.000 0.265 128 G HA3 -0.219 3.741 3.960 0.000 0.000 0.265 128 G C -0.205 174.497 174.900 -0.329 0.000 1.234 128 G CA 0.325 45.275 45.100 -0.251 0.000 0.944 128 G HN 1.130 nan 8.290 nan 0.000 0.568 129 Y N 0.897 121.135 120.300 -0.103 0.000 2.544 129 Y HA 0.444 4.994 4.550 0.000 0.000 0.330 129 Y C 1.170 177.043 175.900 -0.045 0.000 1.136 129 Y CA 1.089 59.123 58.100 -0.110 0.000 1.417 129 Y CB 1.343 39.775 38.460 -0.047 0.000 1.229 129 Y HN 0.570 nan 8.280 nan 0.000 0.532 130 S N 5.900 121.606 115.700 0.011 0.000 2.542 130 S HA 0.620 5.090 4.470 0.000 0.000 0.245 130 S C -0.938 173.826 174.600 0.273 0.000 1.325 130 S CA -0.461 57.847 58.200 0.180 0.000 1.176 130 S CB -0.560 62.588 63.200 -0.087 0.000 1.045 130 S HN 0.583 nan 8.310 nan 0.000 0.481 131 I N 2.970 123.704 120.570 0.273 0.000 2.828 131 I HA 0.605 4.776 4.170 0.000 0.000 0.302 131 I C 1.088 177.318 176.117 0.188 0.000 1.101 131 I CA -0.497 60.922 61.300 0.198 0.000 1.031 131 I CB 1.937 40.001 38.000 0.105 0.000 1.231 131 I HN 0.780 nan 8.210 nan 0.000 0.427 132 G N 3.232 112.120 108.800 0.146 0.000 2.591 132 G HA2 -0.312 3.649 3.960 0.000 0.000 0.298 132 G HA3 -0.312 3.649 3.960 0.000 0.000 0.298 132 G C 0.953 176.006 174.900 0.255 0.000 1.195 132 G CA 0.485 45.676 45.100 0.150 0.000 0.989 132 G HN 1.042 nan 8.290 nan 0.000 0.551 133 G N 0.404 109.353 108.800 0.248 0.000 2.462 133 G HA2 0.211 4.171 3.960 0.000 0.000 0.220 133 G HA3 0.211 4.171 3.960 0.000 0.000 0.220 133 G C 1.810 177.002 174.900 0.486 0.000 1.121 133 G CA 1.925 47.267 45.100 0.404 0.000 0.758 133 G HN 1.768 nan 8.290 nan 0.000 0.559 134 G N -0.818 108.225 108.800 0.405 0.000 2.422 134 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 134 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 134 G C 1.536 176.760 174.900 0.540 0.000 1.140 134 G CA 1.028 46.404 45.100 0.461 0.000 0.775 134 G HN 0.549 nan 8.290 nan 0.000 0.545 135 H N 0.142 119.427 119.070 0.358 0.000 2.395 135 H HA 0.011 4.567 4.556 0.000 0.000 0.299 135 H C 2.561 178.050 175.328 0.268 0.000 1.070 135 H CA 1.277 57.556 56.048 0.385 0.000 1.356 135 H CB 0.270 30.186 29.762 0.256 0.000 1.401 135 H HN 0.175 nan 8.280 nan 0.000 0.524 136 V N 1.568 121.631 119.914 0.249 0.000 2.407 136 V HA -0.250 3.871 4.120 0.000 0.000 0.248 136 V C 2.920 179.075 176.094 0.101 0.000 1.055 136 V CA 1.150 63.549 62.300 0.165 0.000 1.049 136 V CB -0.585 31.424 31.823 0.309 0.000 0.662 136 V HN 0.351 nan 8.190 nan 0.000 0.455 137 L N -0.212 121.149 121.223 0.231 0.000 2.042 137 L HA -0.129 4.211 4.340 0.000 0.000 0.210 137 L C 1.764 178.760 176.870 0.209 0.000 1.076 137 L CA 1.391 56.370 54.840 0.233 0.000 0.749 137 L CB -0.823 41.456 42.059 0.366 0.000 0.893 137 L HN 0.656 nan 8.230 nan 0.000 0.432 142 D N 0.486 120.877 120.400 -0.016 0.000 2.123 142 D HA -0.037 4.603 4.640 0.000 0.000 0.196 142 D C 0.313 176.643 176.300 0.049 0.000 0.992 142 D CA 1.584 55.594 54.000 0.017 0.000 0.833 142 D CB 0.312 41.121 40.800 0.014 0.000 0.954 142 D HN 0.444 nan 8.370 nan 0.000 0.455 143 L N -0.925 120.328 121.223 0.049 0.000 2.350 143 L HA 0.420 4.760 4.340 0.000 0.000 0.260 143 L C -0.516 176.357 176.870 0.006 0.000 1.015 143 L CA -0.614 54.253 54.840 0.046 0.000 0.821 143 L CB 2.636 44.752 42.059 0.095 0.000 1.370 143 L HN -0.369 nan 8.230 nan 0.000 0.416 144 T N 2.567 117.094 114.554 -0.046 0.000 2.881 144 T HA 0.546 4.896 4.350 0.000 0.000 0.291 144 T C -0.687 173.877 174.700 -0.227 0.000 0.990 144 T CA -0.334 61.711 62.100 -0.091 0.000 0.976 144 T CB 1.430 70.295 68.868 -0.005 0.000 0.970 144 T HN 0.162 nan 8.240 nan 0.000 0.438 145 I N 3.152 123.557 120.570 -0.275 0.000 2.330 145 I HA 0.628 4.798 4.170 0.000 0.000 0.289 145 I C 0.423 176.413 176.117 -0.211 0.000 1.001 145 I CA -1.008 60.076 61.300 -0.359 0.000 1.193 145 I CB 0.660 38.389 38.000 -0.451 0.000 1.345 145 I HN 0.691 nan 8.210 nan 0.000 0.461 146 A N 5.238 127.964 122.820 -0.157 0.000 2.324 146 A HA 0.885 5.206 4.320 0.000 0.000 0.330 146 A C 0.089 177.642 177.584 -0.052 0.000 1.165 146 A CA -0.517 51.483 52.037 -0.062 0.000 0.813 146 A CB 1.245 20.276 19.000 0.052 0.000 1.197 146 A HN 0.798 nan 8.150 nan 0.000 0.484 147 A N 0.745 123.539 122.820 -0.042 0.000 2.271 147 A HA 0.509 4.829 4.320 0.000 0.000 0.288 147 A C 0.688 178.259 177.584 -0.022 0.000 1.094 147 A CA -0.229 51.787 52.037 -0.035 0.000 0.828 147 A CB 0.074 19.050 19.000 -0.040 0.000 1.091 147 A HN 0.906 nan 8.150 nan 0.000 0.493 148 E N 0.491 120.679 120.200 -0.020 0.000 2.265 148 E HA -0.189 4.161 4.350 0.000 0.000 0.196 148 E C 0.791 177.374 176.600 -0.029 0.000 0.996 148 E CA 1.298 57.690 56.400 -0.014 0.000 0.832 148 E CB -0.055 29.637 29.700 -0.014 0.000 0.756 148 E HN 0.756 nan 8.360 nan 0.000 0.491 149 N N 0.635 119.301 118.700 -0.056 0.000 2.322 149 N HA 0.032 4.773 4.740 0.000 0.000 0.194 149 N C -0.146 175.263 175.510 -0.168 0.000 1.126 149 N CA 0.110 53.100 53.050 -0.099 0.000 0.845 149 N CB 0.124 38.552 38.487 -0.099 0.000 0.976 149 N HN -0.069 nan 8.380 nan 0.000 0.475 150 A N 1.026 123.767 122.820 -0.132 0.000 2.440 150 A HA 0.467 4.787 4.320 0.000 0.000 0.251 150 A C -0.160 177.251 177.584 -0.289 0.000 1.089 150 A CA -0.112 51.769 52.037 -0.261 0.000 0.779 150 A CB 0.183 19.102 19.000 -0.135 0.000 1.022 150 A HN 0.274 nan 8.150 nan 0.000 0.492 151 I N 1.946 122.160 120.570 -0.592 0.000 2.533 151 I HA 0.483 4.653 4.170 0.000 0.000 0.290 151 I C -0.948 174.858 176.117 -0.519 0.000 1.056 151 I CA -0.258 60.821 61.300 -0.368 0.000 1.057 151 I CB 1.340 39.094 38.000 -0.410 0.000 1.240 151 I HN 0.580 nan 8.210 nan 0.000 0.423 152 F N 2.631 122.608 119.950 0.045 0.000 2.577 152 F HA 0.883 5.411 4.527 0.000 0.000 0.318 152 F C 0.654 176.425 175.800 -0.048 0.000 1.065 152 F CA -0.589 57.445 58.000 0.057 0.000 0.929 152 F CB 2.581 41.650 39.000 0.114 0.000 1.237 152 F HN 0.585 nan 8.300 nan 0.000 0.468 153 G N 1.047 109.715 108.800 -0.221 0.000 2.340 153 G HA2 0.387 4.348 3.960 0.000 0.000 0.300 153 G HA3 0.387 4.348 3.960 0.000 0.000 0.300 153 G C -2.381 172.332 174.900 -0.313 0.000 1.488 153 G CA -0.969 43.995 45.100 -0.227 0.000 0.878 153 G HN 0.345 nan 8.290 nan 0.000 0.618 154 Q N -0.779 118.838 119.800 -0.305 0.000 2.241 154 Q HA 0.724 5.064 4.340 0.000 0.000 0.262 154 Q C 0.709 176.659 176.000 -0.084 0.000 1.014 154 Q CA -0.080 55.535 55.803 -0.313 0.000 0.885 154 Q CB 1.794 29.997 28.738 -0.893 0.000 1.311 154 Q HN 1.003 nan 8.270 nan 0.000 0.461 155 T N -4.529 110.042 114.554 0.028 0.000 3.041 155 T HA 0.143 4.493 4.350 0.000 0.000 0.276 155 T C 1.417 176.227 174.700 0.183 0.000 0.948 155 T CA 0.485 62.641 62.100 0.092 0.000 0.885 155 T CB 0.076 68.979 68.868 0.059 0.000 1.175 155 T HN 0.581 nan 8.240 nan 0.000 0.529 156 G N 3.319 112.309 108.800 0.316 0.000 2.766 156 G HA2 -0.222 3.738 3.960 0.000 0.000 0.222 156 G HA3 -0.222 3.738 3.960 0.000 0.000 0.222 156 G C -0.584 174.495 174.900 0.298 0.000 1.225 156 G CA 1.522 46.851 45.100 0.381 0.000 0.784 156 G HN 0.471 nan 8.290 nan 0.000 0.631 157 P HA -0.008 nan 4.420 nan 0.000 0.219 157 P C 1.662 179.054 177.300 0.152 0.000 1.146 157 P CA 1.392 64.631 63.100 0.232 0.000 0.808 157 P CB -0.009 31.839 31.700 0.247 0.000 0.779 158 K N -1.069 119.414 120.400 0.139 0.000 2.228 158 K HA 0.045 4.365 4.320 0.000 0.000 0.202 158 K C 0.862 177.505 176.600 0.073 0.000 1.051 158 K CA 0.861 57.202 56.287 0.090 0.000 0.960 158 K CB 0.081 32.625 32.500 0.072 0.000 0.743 158 K HN 0.028 nan 8.250 nan 0.000 0.458 159 V N 0.434 120.399 119.914 0.086 0.000 3.006 159 V HA 0.203 4.324 4.120 0.000 0.000 0.357 159 V C 0.291 176.425 176.094 0.067 0.000 1.377 159 V CA 0.031 62.367 62.300 0.061 0.000 1.198 159 V CB 0.369 32.219 31.823 0.046 0.000 1.216 159 V HN 0.465 nan 8.190 nan 0.000 0.520 160 G N 0.877 109.731 108.800 0.090 0.000 2.333 160 G HA2 -0.199 3.761 3.960 0.000 0.000 0.296 160 G HA3 -0.199 3.761 3.960 0.000 0.000 0.296 160 G C -0.033 174.924 174.900 0.095 0.000 1.059 160 G CA 0.801 45.957 45.100 0.094 0.000 1.050 160 G HN 0.754 nan 8.290 nan 0.000 0.508 161 S N -1.130 114.658 115.700 0.148 0.000 2.672 161 S HA 0.954 5.425 4.470 0.000 0.000 0.271 161 S C -0.998 173.750 174.600 0.246 0.000 1.171 161 S CA 0.077 58.318 58.200 0.069 0.000 0.817 161 S CB 1.386 64.604 63.200 0.029 0.000 1.150 161 S HN 1.852 nan 8.310 nan 0.000 0.478 162 F N 0.124 120.136 119.950 0.103 0.000 2.765 162 F HA 0.562 5.089 4.527 0.000 0.000 0.313 162 F C -1.852 173.944 175.800 -0.007 0.000 1.136 162 F CA -0.890 57.134 58.000 0.039 0.000 0.952 162 F CB 0.914 39.836 39.000 -0.130 0.000 1.268 162 F HN 0.443 nan 8.300 nan 0.000 0.441 163 D N 1.352 121.824 120.400 0.120 0.000 2.464 163 D HA 0.354 4.995 4.640 0.000 0.000 0.243 163 D C 0.519 176.799 176.300 -0.033 0.000 1.104 163 D CA -0.130 53.959 54.000 0.149 0.000 0.883 163 D CB 1.494 42.533 40.800 0.399 0.000 1.050 163 D HN 0.954 nan 8.370 nan 0.000 0.524 164 G N 2.006 110.868 108.800 0.104 0.000 3.233 164 G HA2 0.239 4.200 3.960 0.000 0.000 0.227 164 G HA3 0.239 4.200 3.960 0.000 0.000 0.227 164 G C 0.838 175.721 174.900 -0.028 0.000 1.175 164 G CA 0.243 45.318 45.100 -0.042 0.000 0.781 164 G HN 0.483 nan 8.290 nan 0.000 0.542 165 G N -0.179 108.623 108.800 0.004 0.000 3.372 165 G HA2 0.184 4.145 3.960 0.000 0.000 0.178 165 G HA3 0.184 4.145 3.960 0.000 0.000 0.178 165 G C 1.087 176.001 174.900 0.023 0.000 1.817 165 G CA -0.145 44.900 45.100 -0.091 0.000 0.996 165 G HN 0.160 nan 8.290 nan 0.000 0.559 166 W N 1.389 122.747 121.300 0.097 0.000 2.392 166 W HA 0.004 4.664 4.660 0.000 0.000 0.279 166 W C 2.616 179.275 176.519 0.232 0.000 1.225 166 W CA 0.945 58.370 57.345 0.134 0.000 1.233 166 W CB -1.109 28.369 29.460 0.030 0.000 1.122 166 W HN 0.478 nan 8.180 nan 0.000 0.561 167 G N 0.122 109.196 108.800 0.457 0.000 2.479 167 G HA2 -0.087 3.874 3.960 0.000 0.000 0.220 167 G HA3 -0.087 3.874 3.960 0.000 0.000 0.220 167 G C 1.638 176.933 174.900 0.658 0.000 1.115 167 G CA 1.575 47.020 45.100 0.574 0.000 0.757 167 G HN 0.275 nan 8.290 nan 0.000 0.560 168 A N 0.728 123.762 122.820 0.357 0.000 2.050 168 A HA 0.282 4.602 4.320 0.000 0.000 0.214 168 A C 2.661 180.381 177.584 0.226 0.000 1.577 168 A CA 1.526 53.703 52.037 0.235 0.000 0.752 168 A CB -0.758 18.175 19.000 -0.112 0.000 1.220 168 A HN 0.595 nan 8.150 nan 0.000 0.543 169 S N -0.964 114.842 115.700 0.175 0.000 2.370 169 S HA -0.148 4.322 4.470 0.000 0.000 0.226 169 S C 1.165 175.914 174.600 0.248 0.000 1.033 169 S CA 1.189 59.493 58.200 0.174 0.000 1.011 169 S CB -0.803 62.486 63.200 0.148 0.000 0.852 169 S HN 0.486 nan 8.310 nan 0.000 0.457 173 R N 0.525 120.962 120.500 -0.106 0.000 2.280 173 R HA 0.256 4.596 4.340 0.000 0.000 0.207 173 R C 1.388 177.540 176.300 -0.248 0.000 1.043 173 R CA 1.111 57.115 56.100 -0.160 0.000 1.006 173 R CB -0.432 29.765 30.300 -0.171 0.000 0.885 173 R HN 0.694 nan 8.270 nan 0.000 0.467 174 I N -0.428 119.974 120.570 -0.280 0.000 2.681 174 I HA -0.099 4.071 4.170 0.000 0.000 0.247 174 I C 1.875 177.899 176.117 -0.155 0.000 1.091 174 I CA 0.610 61.758 61.300 -0.252 0.000 1.442 174 I CB 0.085 37.913 38.000 -0.287 0.000 1.219 174 I HN -0.133 nan 8.210 nan 0.000 0.451 175 V N -1.523 118.312 119.914 -0.131 0.000 3.660 175 V HA 0.585 4.705 4.120 0.000 0.000 0.276 175 V C 0.745 176.787 176.094 -0.086 0.000 1.317 175 V CA 0.176 62.410 62.300 -0.110 0.000 1.097 175 V CB -0.662 31.086 31.823 -0.125 0.000 0.863 175 V HN 0.497 nan 8.190 nan 0.000 0.438 176 G N 0.308 109.064 108.800 -0.074 0.000 2.690 176 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 176 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 176 G C -0.055 174.816 174.900 -0.049 0.000 1.277 176 G CA 0.144 45.210 45.100 -0.055 0.000 0.799 176 G HN 0.193 nan 8.290 nan 0.000 0.613 177 Q N -0.063 119.713 119.800 -0.040 0.000 2.124 177 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 177 Q C 2.638 178.597 176.000 -0.068 0.000 0.977 177 Q CA 1.599 57.376 55.803 -0.043 0.000 0.850 177 Q CB -0.146 28.574 28.738 -0.030 0.000 0.901 177 Q HN 0.606 nan 8.270 nan 0.000 0.429 178 K N 0.821 121.184 120.400 -0.061 0.000 2.002 178 K HA -0.092 4.228 4.320 0.000 0.000 0.209 178 K C 1.932 178.479 176.600 -0.087 0.000 1.048 178 K CA 0.886 57.133 56.287 -0.068 0.000 0.930 178 K CB -0.093 32.381 32.500 -0.043 0.000 0.714 178 K HN 0.054 nan 8.250 nan 0.000 0.438 179 K N 0.739 121.091 120.400 -0.081 0.000 2.097 179 K HA -0.030 4.290 4.320 0.000 0.000 0.205 179 K C 2.164 178.695 176.600 -0.115 0.000 1.050 179 K CA 1.180 57.405 56.287 -0.103 0.000 0.938 179 K CB -0.484 31.943 32.500 -0.120 0.000 0.718 179 K HN 0.141 nan 8.250 nan 0.000 0.442 180 A N 1.631 124.402 122.820 -0.080 0.000 1.933 180 A HA -0.171 4.149 4.320 0.000 0.000 0.218 180 A C 2.252 179.817 177.584 -0.031 0.000 1.175 180 A CA 1.402 53.432 52.037 -0.010 0.000 0.628 180 A CB -0.373 18.659 19.000 0.054 0.000 0.814 180 A HN 0.259 nan 8.150 nan 0.000 0.444 181 R N -0.695 119.679 120.500 -0.210 0.000 2.092 181 R HA -0.112 4.228 4.340 0.000 0.000 0.231 181 R C 2.315 178.302 176.300 -0.522 0.000 1.119 181 R CA 1.359 57.085 56.100 -0.624 0.000 0.970 181 R CB -0.251 29.631 30.300 -0.697 0.000 0.864 181 R HN 0.811 nan 8.270 nan 0.000 0.440 182 E N 1.249 121.326 120.200 -0.204 0.000 2.031 182 E HA -0.200 4.150 4.350 0.000 0.000 0.193 182 E C 1.948 178.583 176.600 0.058 0.000 0.994 182 E CA 1.186 57.569 56.400 -0.030 0.000 0.800 182 E CB -0.052 29.655 29.700 0.012 0.000 0.752 182 E HN 0.247 nan 8.360 nan 0.000 0.447 183 I N -0.170 120.390 120.570 -0.017 0.000 2.118 183 I HA -0.303 3.868 4.170 0.000 0.000 0.241 183 I C 2.181 178.298 176.117 0.000 0.000 1.070 183 I CA 1.715 62.983 61.300 -0.054 0.000 1.327 183 I CB -0.406 37.435 38.000 -0.265 0.000 1.034 183 I HN 0.331 nan 8.210 nan 0.000 0.405 184 W N -0.391 120.955 121.300 0.077 0.000 2.418 184 W HA -0.112 4.548 4.660 0.000 0.000 0.292 184 W C 2.392 179.124 176.519 0.355 0.000 1.213 184 W CA 0.252 57.717 57.345 0.199 0.000 1.283 184 W CB -0.271 29.317 29.460 0.213 0.000 1.119 184 W HN -0.028 nan 8.180 nan 0.000 0.542 185 F N -0.734 119.391 119.950 0.292 0.000 2.206 185 F HA -0.054 4.473 4.527 0.000 0.000 0.298 185 F C 1.878 177.765 175.800 0.144 0.000 1.090 185 F CA 0.927 59.039 58.000 0.187 0.000 1.323 185 F CB -1.281 37.797 39.000 0.130 0.000 1.028 185 F HN -0.183 nan 8.300 nan 0.000 0.492 186 L N -1.798 119.616 121.223 0.318 0.000 2.354 186 L HA 0.090 4.430 4.340 0.000 0.000 0.212 186 L C 1.107 178.066 176.870 0.148 0.000 1.091 186 L CA 0.378 55.335 54.840 0.195 0.000 0.828 186 L CB -0.552 41.600 42.059 0.154 0.000 0.973 186 L HN 0.105 nan 8.230 nan 0.000 0.461 187 C N 0.947 120.343 119.300 0.160 0.000 4.350 187 C HA -0.196 4.264 4.460 0.000 0.000 0.302 187 C C 1.324 176.344 174.990 0.051 0.000 1.390 187 C CA 0.001 59.078 59.018 0.099 0.000 2.016 187 C CB -2.951 24.853 27.740 0.108 0.000 1.271 187 C HN 0.389 nan 8.230 nan 0.000 0.760 188 R N -0.151 120.371 120.500 0.036 0.000 2.580 188 R HA 0.503 4.843 4.340 0.000 0.000 0.267 188 R C 0.363 176.566 176.300 -0.162 0.000 1.125 188 R CA -0.310 55.717 56.100 -0.122 0.000 1.188 188 R CB 0.514 30.627 30.300 -0.311 0.000 1.155 188 R HN 0.554 nan 8.270 nan 0.000 0.586 189 Q N 0.440 120.080 119.800 -0.267 0.000 2.274 189 Q HA 0.327 4.667 4.340 0.000 0.000 0.260 189 Q C -1.384 174.383 176.000 -0.388 0.000 0.974 189 Q CA -0.437 55.277 55.803 -0.148 0.000 0.876 189 Q CB 1.768 30.492 28.738 -0.023 0.000 1.297 189 Q HN 0.431 nan 8.270 nan 0.000 0.446 190 Y N 0.562 120.894 120.300 0.052 0.000 2.446 190 Y HA 0.192 4.742 4.550 0.000 0.000 0.345 190 Y C 0.041 176.019 175.900 0.130 0.000 0.984 190 Y CA -1.133 57.007 58.100 0.066 0.000 1.058 190 Y CB 1.354 39.839 38.460 0.041 0.000 1.220 190 Y HN 0.677 nan 8.280 nan 0.000 0.455 191 D N 0.725 121.237 120.400 0.187 0.000 2.433 191 D HA 0.338 4.978 4.640 0.000 0.000 0.255 191 D C 1.065 177.483 176.300 0.197 0.000 1.226 191 D CA -0.208 53.879 54.000 0.145 0.000 1.015 191 D CB 0.681 41.513 40.800 0.053 0.000 1.091 191 D HN 0.556 nan 8.370 nan 0.000 0.527 192 A N -0.516 122.400 122.820 0.160 0.000 1.908 192 A HA -0.260 4.060 4.320 0.000 0.000 0.218 192 A C 2.083 179.680 177.584 0.022 0.000 1.181 192 A CA 2.290 54.409 52.037 0.136 0.000 0.627 192 A CB -1.085 17.970 19.000 0.091 0.000 0.818 192 A HN 0.610 nan 8.150 nan 0.000 0.445 193 Q N -0.232 119.583 119.800 0.024 0.000 2.050 193 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 193 Q C 2.176 178.174 176.000 -0.004 0.000 0.980 193 Q CA 2.292 58.098 55.803 0.004 0.000 0.840 193 Q CB -0.443 28.302 28.738 0.012 0.000 0.898 193 Q HN 0.753 nan 8.270 nan 0.000 0.424 194 Q N -0.600 119.218 119.800 0.031 0.000 2.077 194 Q HA -0.204 4.137 4.340 0.000 0.000 0.206 194 Q C 2.060 178.034 176.000 -0.043 0.000 0.989 194 Q CA 1.641 57.472 55.803 0.046 0.000 0.853 194 Q CB -0.394 28.451 28.738 0.179 0.000 0.907 194 Q HN 0.521 nan 8.270 nan 0.000 0.418 195 A N 0.675 123.429 122.820 -0.110 0.000 1.908 195 A HA -0.202 4.118 4.320 0.000 0.000 0.218 195 A C 2.039 179.477 177.584 -0.244 0.000 1.181 195 A CA 1.361 53.210 52.037 -0.313 0.000 0.627 195 A CB -0.644 17.901 19.000 -0.758 0.000 0.818 195 A HN 0.352 nan 8.150 nan 0.000 0.445 196 L N 0.102 121.226 121.223 -0.166 0.000 2.056 196 L HA -0.041 4.299 4.340 0.000 0.000 0.207 196 L C 0.535 177.357 176.870 -0.080 0.000 1.078 196 L CA 1.350 56.123 54.840 -0.112 0.000 0.749 196 L CB -0.625 41.394 42.059 -0.067 0.000 0.901 196 L HN 0.296 nan 8.230 nan 0.000 0.433 200 L N 1.427 122.556 121.223 -0.156 0.000 2.179 200 L HA 0.429 4.769 4.340 0.000 0.000 0.208 200 L C 1.117 177.898 176.870 -0.149 0.000 1.096 200 L CA 1.546 56.288 54.840 -0.163 0.000 0.779 200 L CB 0.251 42.176 42.059 -0.223 0.000 0.922 200 L HN 0.325 nan 8.230 nan 0.000 0.443 201 V N -3.897 115.889 119.914 -0.214 0.000 2.960 201 V HA 0.494 4.614 4.120 0.000 0.000 0.315 201 V C 0.552 176.576 176.094 -0.118 0.000 1.087 201 V CA -0.647 61.537 62.300 -0.192 0.000 0.982 201 V CB 1.542 33.181 31.823 -0.306 0.000 1.039 201 V HN 0.130 nan 8.190 nan 0.000 0.437 202 N N 0.557 119.197 118.700 -0.099 0.000 2.333 202 N HA 0.173 4.913 4.740 0.000 0.000 0.178 202 N C 0.498 176.009 175.510 0.001 0.000 1.018 202 N CA 1.270 54.309 53.050 -0.018 0.000 0.882 202 N CB 0.243 38.746 38.487 0.028 0.000 0.984 202 N HN 0.936 nan 8.380 nan 0.000 0.434 203 T N -1.068 113.417 114.554 -0.116 0.000 2.786 203 T HA 0.487 4.837 4.350 0.000 0.000 0.316 203 T C -2.107 172.535 174.700 -0.097 0.000 1.503 203 T CA -0.678 61.387 62.100 -0.057 0.000 1.019 203 T CB 0.986 69.861 68.868 0.011 0.000 1.415 203 T HN -0.316 nan 8.240 nan 0.000 0.496 204 V N 3.295 123.185 119.914 -0.039 0.000 2.531 204 V HA 0.808 4.928 4.120 0.000 0.000 0.301 204 V C -0.124 175.963 176.094 -0.011 0.000 1.034 204 V CA -0.594 61.686 62.300 -0.034 0.000 0.865 204 V CB 1.399 33.212 31.823 -0.018 0.000 0.995 204 V HN 0.907 nan 8.190 nan 0.000 0.424 205 V N 2.952 122.855 119.914 -0.019 0.000 3.040 205 V HA 0.804 4.924 4.120 0.000 0.000 0.312 205 V C -2.797 173.295 176.094 -0.005 0.000 1.115 205 V CA -2.804 59.496 62.300 0.001 0.000 0.998 205 V CB 2.313 34.140 31.823 0.006 0.000 1.042 205 V HN 0.632 nan 8.190 nan 0.000 0.433 206 P HA 0.126 nan 4.420 nan 0.000 0.268 206 P C 0.807 178.104 177.300 -0.006 0.000 1.205 206 P CA -0.120 62.978 63.100 -0.004 0.000 0.771 206 P CB 1.009 32.707 31.700 -0.004 0.000 0.858 207 L N 4.107 125.324 121.223 -0.010 0.000 2.064 207 L HA -0.283 4.057 4.340 0.000 0.000 0.216 207 L C 2.295 179.165 176.870 0.000 0.000 1.077 207 L CA 2.754 57.588 54.840 -0.009 0.000 0.766 207 L CB -1.599 40.452 42.059 -0.014 0.000 0.890 207 L HN 0.491 nan 8.230 nan 0.000 0.435 208 A N -1.584 121.236 122.820 0.001 0.000 2.067 208 A HA -0.140 4.180 4.320 0.000 0.000 0.219 208 A C 1.562 179.153 177.584 0.012 0.000 1.158 208 A CA 1.655 53.695 52.037 0.006 0.000 0.661 208 A CB -0.543 18.457 19.000 0.000 0.000 0.801 208 A HN 0.580 nan 8.150 nan 0.000 0.452 209 D N -1.058 119.347 120.400 0.010 0.000 2.363 209 D HA 0.119 4.759 4.640 0.000 0.000 0.214 209 D C 1.382 177.706 176.300 0.040 0.000 1.093 209 D CA -0.198 53.814 54.000 0.019 0.000 0.837 209 D CB 0.268 41.072 40.800 0.007 0.000 0.948 209 D HN 0.304 nan 8.370 nan 0.000 0.507 210 L N 1.365 122.605 121.223 0.028 0.000 1.989 210 L HA -0.159 4.182 4.340 0.000 0.000 0.211 210 L C 2.087 178.988 176.870 0.052 0.000 1.071 210 L CA 1.956 56.808 54.840 0.019 0.000 0.749 210 L CB -0.364 41.699 42.059 0.006 0.000 0.890 210 L HN -0.016 nan 8.230 nan 0.000 0.431 211 E N -0.570 119.680 120.200 0.083 0.000 2.058 211 E HA -0.309 4.041 4.350 0.000 0.000 0.194 211 E C 2.309 179.009 176.600 0.167 0.000 0.997 211 E CA 1.558 58.041 56.400 0.140 0.000 0.801 211 E CB -0.194 29.610 29.700 0.173 0.000 0.746 211 E HN 0.499 nan 8.360 nan 0.000 0.450 212 K N 0.272 120.763 120.400 0.151 0.000 2.020 212 K HA -0.226 4.094 4.320 0.000 0.000 0.212 212 K C 2.109 178.879 176.600 0.284 0.000 1.050 212 K CA 1.769 58.177 56.287 0.202 0.000 0.929 212 K CB -0.029 32.549 32.500 0.130 0.000 0.714 212 K HN 0.069 nan 8.250 nan 0.000 0.443 213 E N 0.030 120.370 120.200 0.233 0.000 2.072 213 E HA -0.120 4.230 4.350 0.000 0.000 0.191 213 E C 2.093 178.811 176.600 0.196 0.000 0.985 213 E CA 1.456 58.020 56.400 0.272 0.000 0.801 213 E CB -0.399 29.394 29.700 0.155 0.000 0.750 213 E HN 0.400 nan 8.360 nan 0.000 0.452 214 T N 1.190 115.788 114.554 0.074 0.000 2.720 214 T HA -0.108 4.242 4.350 0.000 0.000 0.268 214 T C 2.125 176.932 174.700 0.179 0.000 1.037 214 T CA 1.244 63.368 62.100 0.041 0.000 1.144 214 T CB -0.243 68.650 68.868 0.042 0.000 0.864 214 T HN -0.026 nan 8.240 nan 0.000 0.444 215 V N 1.516 121.552 119.914 0.203 0.000 2.427 215 V HA -0.150 3.970 4.120 0.000 0.000 0.248 215 V C 2.602 178.791 176.094 0.158 0.000 1.051 215 V CA 1.717 64.129 62.300 0.186 0.000 1.048 215 V CB -0.629 31.289 31.823 0.159 0.000 0.666 215 V HN 0.392 nan 8.190 nan 0.000 0.456 216 R N -1.093 119.520 120.500 0.187 0.000 2.073 216 R HA -0.219 4.121 4.340 0.000 0.000 0.234 216 R C 2.126 178.516 176.300 0.151 0.000 1.134 216 R CA 2.255 58.403 56.100 0.080 0.000 0.952 216 R CB -0.359 29.942 30.300 0.003 0.000 0.850 216 R HN 0.506 nan 8.270 nan 0.000 0.433 217 W N 0.587 121.883 121.300 -0.007 0.000 2.355 217 W HA -0.147 4.513 4.660 0.000 0.000 0.309 217 W C 2.583 179.105 176.519 0.005 0.000 1.206 217 W CA 0.797 58.142 57.345 0.000 0.000 1.284 217 W CB -1.070 28.404 29.460 0.023 0.000 1.145 217 W HN 0.181 nan 8.180 nan 0.000 0.502 218 C N -0.394 119.063 119.300 0.263 0.000 2.413 218 C HA -0.208 4.252 4.460 0.000 0.000 0.276 218 C C 2.599 177.642 174.990 0.088 0.000 1.236 218 C CA 1.053 60.168 59.018 0.162 0.000 1.735 218 C CB -1.346 26.488 27.740 0.158 0.000 2.031 218 C HN 0.331 nan 8.230 nan 0.000 0.474 219 R N 0.477 121.012 120.500 0.058 0.000 2.120 219 R HA -0.044 4.296 4.340 0.000 0.000 0.234 219 R C 1.101 177.388 176.300 -0.022 0.000 1.123 219 R CA 0.713 56.815 56.100 0.004 0.000 0.975 219 R CB -0.190 30.094 30.300 -0.027 0.000 0.866 219 R HN 0.705 nan 8.270 nan 0.000 0.446 223 Q N 0.607 120.396 119.800 -0.017 0.000 2.432 223 Q HA 0.106 4.446 4.340 0.000 0.000 0.205 223 Q C 0.036 176.024 176.000 -0.019 0.000 0.945 223 Q CA 0.394 56.184 55.803 -0.021 0.000 0.924 223 Q CB 0.287 29.006 28.738 -0.033 0.000 1.016 223 Q HN 0.401 nan 8.270 nan 0.000 0.503 224 N N 0.493 119.182 118.700 -0.017 0.000 2.458 224 N HA 0.042 4.782 4.740 0.000 0.000 0.271 224 N C -0.573 174.933 175.510 -0.007 0.000 1.210 224 N CA -0.155 52.886 53.050 -0.015 0.000 0.978 224 N CB 1.006 39.482 38.487 -0.018 0.000 1.206 224 N HN -0.101 nan 8.380 nan 0.000 0.536 225 S N 0.919 116.616 115.700 -0.006 0.000 2.515 225 S HA 0.164 4.634 4.470 0.000 0.000 0.285 225 S C -2.170 172.430 174.600 0.000 0.000 1.265 225 S CA -0.925 57.274 58.200 -0.002 0.000 1.079 225 S CB -0.168 63.031 63.200 -0.001 0.000 0.877 225 S HN 0.236 nan 8.310 nan 0.000 0.493 229 L N 0.636 121.858 121.223 -0.002 0.000 2.046 229 L HA -0.134 4.206 4.340 0.000 0.000 0.208 229 L C 2.644 179.511 176.870 -0.006 0.000 1.077 229 L CA 2.107 56.946 54.840 -0.002 0.000 0.747 229 L CB -0.414 41.646 42.059 0.002 0.000 0.896 229 L HN 0.627 nan 8.230 nan 0.000 0.432 230 R N -0.239 120.257 120.500 -0.007 0.000 2.073 230 R HA -0.173 4.167 4.340 0.000 0.000 0.234 230 R C 2.399 178.692 176.300 -0.013 0.000 1.134 230 R CA 2.081 58.173 56.100 -0.013 0.000 0.952 230 R CB -0.435 29.858 30.300 -0.012 0.000 0.850 230 R HN 0.372 nan 8.270 nan 0.000 0.433 231 C N 0.525 119.821 119.300 -0.007 0.000 2.440 231 C HA 0.023 4.484 4.460 0.000 0.000 0.278 231 C C 2.589 177.574 174.990 -0.009 0.000 1.295 231 C CA 0.317 59.330 59.018 -0.007 0.000 1.738 231 C CB -0.859 26.879 27.740 -0.004 0.000 1.987 231 C HN 0.508 nan 8.230 nan 0.000 0.492 232 L N 0.843 122.062 121.223 -0.007 0.000 2.056 232 L HA -0.149 4.192 4.340 0.000 0.000 0.207 232 L C 2.669 179.535 176.870 -0.007 0.000 1.078 232 L CA 1.546 56.383 54.840 -0.006 0.000 0.749 232 L CB -0.580 41.477 42.059 -0.004 0.000 0.901 232 L HN 0.358 nan 8.230 nan 0.000 0.433 233 K N 0.297 120.689 120.400 -0.013 0.000 2.057 233 K HA -0.194 4.127 4.320 0.000 0.000 0.207 233 K C 2.112 178.694 176.600 -0.031 0.000 1.049 233 K CA 1.380 57.653 56.287 -0.023 0.000 0.931 233 K CB -0.100 32.380 32.500 -0.033 0.000 0.714 233 K HN 0.267 nan 8.250 nan 0.000 0.440 234 A N 0.897 123.701 122.820 -0.027 0.000 1.933 234 A HA -0.074 4.246 4.320 0.000 0.000 0.218 234 A C 2.297 179.873 177.584 -0.014 0.000 1.175 234 A CA 1.760 53.782 52.037 -0.025 0.000 0.628 234 A CB -0.734 18.255 19.000 -0.019 0.000 0.814 234 A HN 0.486 nan 8.150 nan 0.000 0.444 235 A N -0.307 122.508 122.820 -0.009 0.000 1.898 235 A HA 0.005 4.325 4.320 0.000 0.000 0.216 235 A C 2.147 179.735 177.584 0.006 0.000 1.181 235 A CA 1.421 53.457 52.037 -0.002 0.000 0.620 235 A CB -0.543 18.455 19.000 -0.003 0.000 0.819 235 A HN 0.461 nan 8.150 nan 0.000 0.442 236 L N -0.309 120.918 121.223 0.007 0.000 2.093 236 L HA -0.168 4.172 4.340 0.000 0.000 0.208 236 L C 2.183 179.073 176.870 0.032 0.000 1.085 236 L CA 1.044 55.899 54.840 0.024 0.000 0.755 236 L CB -0.564 41.511 42.059 0.027 0.000 0.904 236 L HN 0.327 nan 8.230 nan 0.000 0.435 237 N N 0.399 119.097 118.700 -0.003 0.000 2.244 237 N HA -0.128 4.612 4.740 0.000 0.000 0.183 237 N C 1.832 177.356 175.510 0.023 0.000 1.016 237 N CA 1.398 54.435 53.050 -0.021 0.000 0.866 237 N CB -0.289 38.154 38.487 -0.074 0.000 0.980 237 N HN 0.287 nan 8.380 nan 0.000 0.430 238 A N 0.406 123.238 122.820 0.021 0.000 2.070 238 A HA -0.136 4.185 4.320 0.000 0.000 0.220 238 A C 1.806 179.415 177.584 0.042 0.000 1.159 238 A CA 1.417 53.472 52.037 0.029 0.000 0.656 238 A CB -0.429 18.580 19.000 0.015 0.000 0.800 238 A HN 0.197 nan 8.150 nan 0.000 0.453 239 D N -1.566 118.864 120.400 0.049 0.000 2.348 239 D HA -0.055 4.585 4.640 0.000 0.000 0.216 239 D C 1.348 177.697 176.300 0.082 0.000 0.970 239 D CA 1.359 55.393 54.000 0.055 0.000 0.889 239 D CB -0.158 40.674 40.800 0.053 0.000 0.912 239 D HN 0.425 nan 8.370 nan 0.000 0.524 240 C N -0.849 118.517 119.300 0.110 0.000 2.937 240 C HA 0.257 4.717 4.460 0.000 0.000 0.426 240 C C 1.048 176.133 174.990 0.158 0.000 1.321 240 C CA -0.406 58.708 59.018 0.159 0.000 2.082 240 C CB 0.052 27.940 27.740 0.246 0.000 2.834 240 C HN 0.148 nan 8.230 nan 0.000 0.593 241 D N 0.935 121.416 120.400 0.136 0.000 2.388 241 D HA 0.316 4.957 4.640 0.000 0.000 0.221 241 D C 1.506 177.857 176.300 0.085 0.000 1.133 241 D CA 0.981 55.068 54.000 0.145 0.000 0.831 241 D CB -0.129 40.773 40.800 0.170 0.000 0.962 241 D HN 0.484 nan 8.370 nan 0.000 0.502 242 G N 1.785 110.622 108.800 0.062 0.000 2.652 242 G HA2 -0.446 3.514 3.960 0.000 0.000 0.318 242 G HA3 -0.446 3.514 3.960 0.000 0.000 0.318 242 G C 1.056 175.975 174.900 0.031 0.000 1.295 242 G CA 0.573 45.696 45.100 0.038 0.000 0.999 242 G HN 0.353 nan 8.290 nan 0.000 0.548 243 Q N 0.163 119.977 119.800 0.023 0.000 2.226 243 Q HA 0.094 4.434 4.340 0.000 0.000 0.204 243 Q C 3.132 179.147 176.000 0.025 0.000 0.975 243 Q CA 1.681 57.495 55.803 0.018 0.000 0.866 243 Q CB -0.269 28.476 28.738 0.011 0.000 0.915 243 Q HN 0.781 nan 8.270 nan 0.000 0.440 244 A N 0.832 123.674 122.820 0.038 0.000 1.969 244 A HA -0.072 4.249 4.320 0.000 0.000 0.218 244 A C 2.236 179.848 177.584 0.047 0.000 1.169 244 A CA 1.491 53.558 52.037 0.049 0.000 0.635 244 A CB -0.860 18.186 19.000 0.078 0.000 0.810 244 A HN 0.463 nan 8.150 nan 0.000 0.445 245 G N -0.249 108.579 108.800 0.048 0.000 2.394 245 G HA2 -0.090 3.870 3.960 0.000 0.000 0.215 245 G HA3 -0.090 3.870 3.960 0.000 0.000 0.215 245 G C 1.516 176.426 174.900 0.017 0.000 1.165 245 G CA 0.859 45.979 45.100 0.033 0.000 0.784 245 G HN 0.416 nan 8.290 nan 0.000 0.535 246 L N 0.048 121.280 121.223 0.016 0.000 2.131 246 L HA -0.126 4.214 4.340 0.000 0.000 0.210 246 L C 2.969 179.841 176.870 0.004 0.000 1.092 246 L CA 1.247 56.090 54.840 0.005 0.000 0.759 246 L CB -0.395 41.665 42.059 0.002 0.000 0.903 246 L HN 0.314 nan 8.230 nan 0.000 0.435 247 Q N 0.537 120.343 119.800 0.011 0.000 2.061 247 Q HA -0.248 4.093 4.340 0.000 0.000 0.204 247 Q C 1.964 177.970 176.000 0.010 0.000 0.984 247 Q CA 1.886 57.697 55.803 0.012 0.000 0.846 247 Q CB 0.051 28.801 28.738 0.020 0.000 0.902 247 Q HN 0.584 nan 8.270 nan 0.000 0.421 248 E N 0.178 120.383 120.200 0.009 0.000 2.047 248 E HA -0.196 4.154 4.350 0.000 0.000 0.191 248 E C 2.107 178.706 176.600 -0.002 0.000 0.987 248 E CA 0.948 57.349 56.400 0.002 0.000 0.799 248 E CB -0.115 29.581 29.700 -0.007 0.000 0.752 248 E HN 0.216 nan 8.360 nan 0.000 0.449 249 L N 1.092 122.313 121.223 -0.004 0.000 2.017 249 L HA -0.118 4.222 4.340 0.000 0.000 0.208 249 L C 2.241 179.103 176.870 -0.013 0.000 1.073 249 L CA 2.008 56.843 54.840 -0.009 0.000 0.745 249 L CB -0.641 41.412 42.059 -0.010 0.000 0.894 249 L HN 0.043 nan 8.230 nan 0.000 0.432 250 A N -0.930 121.881 122.820 -0.014 0.000 1.969 250 A HA -0.012 4.308 4.320 0.000 0.000 0.218 250 A C 2.311 179.889 177.584 -0.011 0.000 1.169 250 A CA 1.273 53.296 52.037 -0.024 0.000 0.635 250 A CB -1.395 17.588 19.000 -0.027 0.000 0.810 250 A HN 0.515 nan 8.150 nan 0.000 0.445 251 G N 0.138 108.942 108.800 0.006 0.000 2.422 251 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 251 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 251 G C 1.430 176.351 174.900 0.034 0.000 1.146 251 G CA 0.993 46.110 45.100 0.028 0.000 0.769 251 G HN 0.537 nan 8.290 nan 0.000 0.547 252 N N 1.231 119.941 118.700 0.017 0.000 2.142 252 N HA -0.071 4.669 4.740 0.000 0.000 0.186 252 N C 2.571 178.093 175.510 0.020 0.000 1.023 252 N CA 1.209 54.271 53.050 0.020 0.000 0.852 252 N CB -0.436 38.055 38.487 0.006 0.000 0.998 252 N HN 0.304 nan 8.380 nan 0.000 0.424 253 A N 0.954 123.771 122.820 -0.005 0.000 1.908 253 A HA -0.076 4.244 4.320 0.000 0.000 0.218 253 A C 1.578 179.151 177.584 -0.019 0.000 1.181 253 A CA 1.248 53.268 52.037 -0.028 0.000 0.627 253 A CB -1.037 17.919 19.000 -0.073 0.000 0.818 253 A HN 0.267 nan 8.150 nan 0.000 0.445 257 F N 1.796 121.685 119.950 -0.102 0.000 2.161 257 F HA -0.072 4.455 4.527 0.000 0.000 0.300 257 F C 1.330 177.050 175.800 -0.132 0.000 1.089 257 F CA 0.979 58.879 58.000 -0.166 0.000 1.282 257 F CB -0.205 38.628 39.000 -0.279 0.000 1.010 257 F HN -0.109 nan 8.300 nan 0.000 0.485 261 E N 1.081 121.325 120.200 0.072 0.000 2.038 261 E HA -0.199 4.151 4.350 0.000 0.000 0.195 261 E C 1.694 178.301 176.600 0.012 0.000 1.000 261 E CA 1.957 58.449 56.400 0.154 0.000 0.803 261 E CB -0.215 29.704 29.700 0.365 0.000 0.750 261 E HN 0.891 nan 8.360 nan 0.000 0.448 262 E N 0.222 120.238 120.200 -0.308 0.000 2.118 262 E HA -0.138 4.212 4.350 0.000 0.000 0.195 262 E C 2.089 178.403 176.600 -0.476 0.000 0.992 262 E CA 1.148 56.987 56.400 -0.936 0.000 0.804 262 E CB -0.240 28.960 29.700 -0.833 0.000 0.741 262 E HN 0.264 nan 8.360 nan 0.000 0.458 263 G N 0.089 108.512 108.800 -0.629 0.000 2.443 263 G HA2 -0.242 3.719 3.960 0.000 0.000 0.219 263 G HA3 -0.242 3.719 3.960 0.000 0.000 0.219 263 G C 1.329 176.011 174.900 -0.364 0.000 1.131 263 G CA 0.464 44.963 45.100 -1.003 0.000 0.775 263 G HN 0.287 nan 8.290 nan 0.000 0.547 264 Q N -0.489 119.207 119.800 -0.173 0.000 2.354 264 Q HA 0.055 4.395 4.340 0.000 0.000 0.203 264 Q C 2.184 178.189 176.000 0.008 0.000 0.933 264 Q CA 0.673 56.456 55.803 -0.034 0.000 0.901 264 Q CB 0.087 28.831 28.738 0.009 0.000 1.007 264 Q HN 0.450 nan 8.270 nan 0.000 0.495 265 E N 1.046 121.249 120.200 0.006 0.000 2.219 265 E HA -0.175 4.175 4.350 0.000 0.000 0.198 265 E C 1.758 178.346 176.600 -0.019 0.000 0.998 265 E CA 1.662 58.069 56.400 0.012 0.000 0.818 265 E CB -0.480 29.208 29.700 -0.019 0.000 0.741 265 E HN 0.372 nan 8.360 nan 0.000 0.477 266 G N 0.417 109.246 108.800 0.048 0.000 2.414 266 G HA2 -0.275 3.685 3.960 0.000 0.000 0.215 266 G HA3 -0.275 3.685 3.960 0.000 0.000 0.215 266 G C 1.804 176.759 174.900 0.092 0.000 1.188 266 G CA 0.609 45.771 45.100 0.103 0.000 0.783 266 G HN 0.129 nan 8.290 nan 0.000 0.537 267 R N 0.829 121.378 120.500 0.082 0.000 2.092 267 R HA -0.013 4.328 4.340 0.000 0.000 0.231 267 R C 2.330 178.713 176.300 0.138 0.000 1.119 267 R CA 1.002 57.162 56.100 0.100 0.000 0.970 267 R CB -0.752 29.582 30.300 0.056 0.000 0.864 267 R HN 0.250 nan 8.270 nan 0.000 0.440 268 N N 0.965 119.716 118.700 0.086 0.000 2.205 268 N HA -0.138 4.602 4.740 0.000 0.000 0.186 268 N C 1.604 177.146 175.510 0.055 0.000 1.015 268 N CA 1.407 54.498 53.050 0.068 0.000 0.862 268 N CB -0.389 38.124 38.487 0.044 0.000 0.986 268 N HN 0.227 nan 8.380 nan 0.000 0.429 269 A N 0.694 123.545 122.820 0.051 0.000 1.883 269 A HA -0.170 4.150 4.320 0.000 0.000 0.217 269 A C 2.123 179.742 177.584 0.059 0.000 1.186 269 A CA 1.224 53.278 52.037 0.029 0.000 0.624 269 A CB -0.979 18.035 19.000 0.023 0.000 0.822 269 A HN 0.325 nan 8.150 nan 0.000 0.444 270 F N 1.360 121.308 119.950 -0.002 0.000 2.014 270 F HA -0.214 4.313 4.527 0.001 0.000 0.295 270 F C 2.083 177.882 175.800 -0.002 0.000 1.145 270 F CA 2.246 60.247 58.000 0.001 0.000 1.178 270 F CB -0.594 38.409 39.000 0.006 0.000 0.972 270 F HN 0.308 nan 8.300 nan 0.000 0.476 271 N N 0.476 119.215 118.700 0.066 0.000 2.091 271 N HA -0.269 4.471 4.740 0.000 0.000 0.193 271 N C 1.594 176.990 175.510 -0.189 0.000 1.021 271 N CA 2.358 55.362 53.050 -0.077 0.000 0.862 271 N CB -0.439 38.117 38.487 0.116 0.000 1.018 271 N HN 0.648 nan 8.380 nan 0.000 0.429 272 Q N -0.160 119.573 119.800 -0.111 0.000 2.424 272 Q HA 0.098 4.438 4.340 0.000 0.000 0.204 272 Q C -0.473 175.447 176.000 -0.133 0.000 0.933 272 Q CA 0.074 55.819 55.803 -0.097 0.000 0.929 272 Q CB 0.204 28.913 28.738 -0.049 0.000 1.037 272 Q HN 0.262 nan 8.270 nan 0.000 0.511 273 K N 1.452 121.739 120.400 -0.189 0.000 5.829 273 K HA -0.219 4.101 4.320 0.000 0.000 0.459 273 K C -0.664 175.879 176.600 -0.095 0.000 1.139 273 K CA 0.608 56.785 56.287 -0.184 0.000 1.349 273 K CB -1.102 31.267 32.500 -0.218 0.000 1.801 273 K HN 0.480 nan 8.250 nan 0.000 0.385 274 R N -0.957 119.507 120.500 -0.059 0.000 2.832 274 R HA 0.264 4.604 4.340 0.000 0.000 0.283 274 R C -1.559 174.727 176.300 -0.023 0.000 0.998 274 R CA -1.392 54.684 56.100 -0.039 0.000 0.843 274 R CB 0.269 30.542 30.300 -0.044 0.000 1.332 274 R HN 0.092 nan 8.270 nan 0.000 0.490 275 Q N 1.482 121.269 119.800 -0.022 0.000 2.311 275 Q HA 0.301 4.641 4.340 0.000 0.000 0.272 275 Q C -2.172 173.796 176.000 -0.053 0.000 1.012 275 Q CA -1.200 54.593 55.803 -0.017 0.000 0.891 275 Q CB 0.841 29.574 28.738 -0.009 0.000 1.201 275 Q HN 0.356 nan 8.270 nan 0.000 0.391 276 P HA 0.091 nan 4.420 nan 0.000 0.271 276 P C -1.276 175.855 177.300 -0.281 0.000 1.216 276 P CA -0.044 62.920 63.100 -0.227 0.000 0.776 276 P CB 0.611 32.191 31.700 -0.201 0.000 0.881 277 D N 2.192 122.366 120.400 -0.377 0.000 2.408 277 D HA 0.205 4.845 4.640 0.000 0.000 0.261 277 D C -0.365 175.844 176.300 -0.151 0.000 1.190 277 D CA -0.460 53.425 54.000 -0.193 0.000 0.910 277 D CB -0.203 40.545 40.800 -0.085 0.000 1.097 277 D HN 0.127 nan 8.370 nan 0.000 0.522 278 F N 0.989 121.063 119.950 0.205 0.000 2.776 278 F HA 0.009 4.537 4.527 0.000 0.000 0.300 278 F C 2.554 178.512 175.800 0.265 0.000 1.116 278 F CA 0.081 58.269 58.000 0.313 0.000 1.375 278 F CB 0.211 39.310 39.000 0.164 0.000 1.109 278 F HN 0.305 nan 8.300 nan 0.000 0.585 279 S N 0.154 116.016 115.700 0.269 0.000 2.442 279 S HA -0.206 4.264 4.470 0.000 0.000 0.236 279 S C 2.061 176.730 174.600 0.115 0.000 1.007 279 S CA 0.813 59.114 58.200 0.168 0.000 0.965 279 S CB -0.329 62.930 63.200 0.098 0.000 0.773 279 S HN 0.350 nan 8.310 nan 0.000 0.504 280 K N 0.291 120.733 120.400 0.069 0.000 2.296 280 K HA 0.107 4.428 4.320 0.000 0.000 0.200 280 K C -0.502 175.990 176.600 -0.179 0.000 1.048 280 K CA 0.141 56.366 56.287 -0.104 0.000 0.966 280 K CB -0.132 32.229 32.500 -0.231 0.000 0.754 280 K HN 0.428 nan 8.250 nan 0.000 0.466 281 F N 1.867 121.877 119.950 0.100 0.000 2.371 281 F HA 0.192 4.719 4.527 0.000 0.000 0.329 281 F C 0.793 176.645 175.800 0.086 0.000 1.107 281 F CA -0.608 57.458 58.000 0.110 0.000 1.137 281 F CB 0.725 39.831 39.000 0.178 0.000 1.214 281 F HN -0.291 nan 8.300 nan 0.000 0.536 282 K N 1.397 121.951 120.400 0.257 0.000 2.107 282 K HA 0.490 4.810 4.320 0.000 0.000 0.251 282 K C -0.710 175.972 176.600 0.137 0.000 1.012 282 K CA -0.507 55.870 56.287 0.150 0.000 0.920 282 K CB 0.570 33.135 32.500 0.109 0.000 1.033 282 K HN 0.453 nan 8.250 nan 0.000 0.478 283 R N 1.718 122.269 120.500 0.086 0.000 2.388 283 R HA 0.334 4.674 4.340 0.000 0.000 0.314 283 R C -0.788 175.534 176.300 0.038 0.000 0.959 283 R CA -0.885 55.248 56.100 0.056 0.000 0.851 283 R CB 1.108 31.435 30.300 0.044 0.000 1.168 283 R HN 0.551 nan 8.270 nan 0.000 0.472 284 N N 2.889 121.606 118.700 0.028 0.000 2.493 284 N HA 0.349 5.090 4.740 0.000 0.000 0.275 284 N C -1.589 173.925 175.510 0.006 0.000 1.186 284 N CA -1.161 51.901 53.050 0.018 0.000 0.978 284 N CB 0.234 38.731 38.487 0.017 0.000 1.184 284 N HN 0.419 nan 8.380 nan 0.000 0.487 285 P HA 0.000 nan 4.420 nan 0.000 0.216 285 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 285 P CB 0.000 31.700 31.700 0.000 0.000 0.726