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 2i6d_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXLSANQIKF LRSLRERKYR LREQAFAVEG PKLVGEXLPF YRCRXLVGTA DATA SEQUENCE AXLRAVSTPH DAEVVELPES FDFKRISTQT TPQPLXAVFD LPAEPEPVVE DATA SEQUENCE GLTLLLDGVQ DPGNVGTILR TADWFGIRHV WLGTGSADVF SPKVVQASXG DATA SEQUENCE ALARVQPTPL KNTVDTLAYF RRQGIPVYGA FLDGQSLYEA PLPNFTEPAI DATA SEQUENCE LVLGSEGRGI SPEVAAEITD RLTIPASGLS VXXXXESLNV AIATAILCSE DATA SEQUENCE WRRRS 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.552 177.584 -0.053 0.000 1.274 0 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 0 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 3 S N 0.913 116.594 115.700 -0.032 0.000 2.608 3 S HA 0.513 4.983 4.470 -0.000 0.000 0.261 3 S C 1.214 175.812 174.600 -0.003 0.000 1.314 3 S CA 0.126 58.316 58.200 -0.018 0.000 0.992 3 S CB 1.702 64.885 63.200 -0.028 0.000 0.935 3 S HN 0.793 nan 8.310 nan 0.000 0.564 4 A N 1.898 124.717 122.820 -0.000 0.000 1.940 4 A HA -0.131 4.188 4.320 -0.000 0.000 0.219 4 A C 2.068 179.657 177.584 0.009 0.000 1.176 4 A CA 1.729 53.769 52.037 0.005 0.000 0.631 4 A CB -1.244 17.756 19.000 0.000 0.000 0.814 4 A HN 0.852 nan 8.150 nan 0.000 0.446 5 N N -0.040 118.661 118.700 0.002 0.000 2.120 5 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 5 N C 1.882 177.415 175.510 0.039 0.000 1.024 5 N CA 1.668 54.723 53.050 0.009 0.000 0.852 5 N CB -0.501 37.977 38.487 -0.015 0.000 1.003 5 N HN 0.690 nan 8.380 nan 0.000 0.424 6 Q N 0.244 120.057 119.800 0.022 0.000 2.079 6 Q HA 0.019 4.359 4.340 -0.000 0.000 0.200 6 Q C 2.136 178.202 176.000 0.108 0.000 0.974 6 Q CA 0.840 56.677 55.803 0.057 0.000 0.840 6 Q CB -0.062 28.674 28.738 -0.004 0.000 0.898 6 Q HN 0.392 nan 8.270 nan 0.000 0.430 7 I N 0.812 121.417 120.570 0.058 0.000 2.179 7 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 7 I C 2.528 178.666 176.117 0.036 0.000 1.088 7 I CA 1.183 62.515 61.300 0.052 0.000 1.357 7 I CB -0.269 37.759 38.000 0.046 0.000 1.051 7 I HN 0.170 nan 8.210 nan 0.000 0.409 8 K N 0.927 121.345 120.400 0.030 0.000 2.032 8 K HA -0.263 4.057 4.320 -0.000 0.000 0.209 8 K C 2.283 178.876 176.600 -0.012 0.000 1.048 8 K CA 1.837 58.120 56.287 -0.007 0.000 0.927 8 K CB -0.304 32.191 32.500 -0.009 0.000 0.712 8 K HN 0.149 nan 8.250 nan 0.000 0.441 9 F N 1.754 121.654 119.950 -0.085 0.000 2.069 9 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 9 F C 1.769 177.534 175.800 -0.060 0.000 1.113 9 F CA 1.569 59.522 58.000 -0.079 0.000 1.214 9 F CB -0.435 38.532 39.000 -0.056 0.000 0.978 9 F HN -0.011 nan 8.300 nan 0.000 0.474 10 L N 0.152 121.318 121.223 -0.094 0.000 2.013 10 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 10 L C 2.693 179.458 176.870 -0.175 0.000 1.073 10 L CA 1.848 56.585 54.840 -0.171 0.000 0.753 10 L CB -0.633 41.431 42.059 0.008 0.000 0.890 10 L HN 0.103 nan 8.230 nan 0.000 0.432 11 R N -0.474 119.959 120.500 -0.111 0.000 2.115 11 R HA -0.116 4.224 4.340 -0.000 0.000 0.230 11 R C 2.542 178.766 176.300 -0.126 0.000 1.111 11 R CA 1.412 57.461 56.100 -0.086 0.000 0.976 11 R CB -0.396 29.870 30.300 -0.057 0.000 0.870 11 R HN 0.484 nan 8.270 nan 0.000 0.445 12 S N 0.960 116.525 115.700 -0.225 0.000 2.442 12 S HA -0.064 4.406 4.470 -0.000 0.000 0.236 12 S C 1.870 176.411 174.600 -0.098 0.000 1.007 12 S CA 0.822 58.854 58.200 -0.281 0.000 0.965 12 S CB -0.278 62.583 63.200 -0.565 0.000 0.773 12 S HN 0.256 nan 8.310 nan 0.000 0.504 13 L N 1.773 122.900 121.223 -0.160 0.000 2.552 13 L HA 0.098 4.438 4.340 -0.000 0.000 0.227 13 L C 2.772 179.659 176.870 0.029 0.000 1.146 13 L CA 0.663 55.459 54.840 -0.074 0.000 0.858 13 L CB -0.533 41.422 42.059 -0.173 0.000 0.969 13 L HN 0.494 nan 8.230 nan 0.000 0.451 14 R N 0.879 121.394 120.500 0.024 0.000 2.280 14 R HA -0.019 4.320 4.340 -0.000 0.000 0.207 14 R C -0.053 176.295 176.300 0.079 0.000 1.043 14 R CA 0.474 56.607 56.100 0.054 0.000 1.006 14 R CB -0.212 30.111 30.300 0.039 0.000 0.885 14 R HN 0.375 nan 8.270 nan 0.000 0.467 15 E N 1.292 121.561 120.200 0.115 0.000 2.175 15 E HA 0.149 4.498 4.350 -0.000 0.000 0.278 15 E C -0.034 176.634 176.600 0.113 0.000 0.969 15 E CA -0.602 55.879 56.400 0.134 0.000 0.796 15 E CB 2.179 32.017 29.700 0.231 0.000 1.104 15 E HN 0.099 nan 8.360 nan 0.000 0.395 16 R N 3.703 124.242 120.500 0.065 0.000 2.105 16 R HA -0.229 4.111 4.340 -0.000 0.000 0.239 16 R C 1.975 178.277 176.300 0.003 0.000 1.135 16 R CA 1.938 58.066 56.100 0.046 0.000 0.967 16 R CB 0.037 30.355 30.300 0.031 0.000 0.861 16 R HN 0.457 nan 8.270 nan 0.000 0.442 17 K N -0.510 119.847 120.400 -0.071 0.000 2.044 17 K HA -0.236 4.083 4.320 -0.000 0.000 0.210 17 K C 1.550 177.973 176.600 -0.294 0.000 1.049 17 K CA 1.990 58.135 56.287 -0.237 0.000 0.927 17 K CB -0.244 32.012 32.500 -0.407 0.000 0.713 17 K HN 0.303 nan 8.250 nan 0.000 0.443 18 Y N 0.367 120.678 120.300 0.019 0.000 2.365 18 Y HA 0.072 4.622 4.550 -0.000 0.000 0.293 18 Y C 2.357 178.267 175.900 0.017 0.000 1.119 18 Y CA 0.649 58.757 58.100 0.013 0.000 1.203 18 Y CB 0.006 38.457 38.460 -0.015 0.000 1.026 18 Y HN 0.019 nan 8.280 nan 0.000 0.549 19 R N -0.008 120.576 120.500 0.141 0.000 2.091 19 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 19 R C 2.042 178.402 176.300 0.100 0.000 1.136 19 R CA 1.542 57.714 56.100 0.121 0.000 0.959 19 R CB -0.657 29.722 30.300 0.133 0.000 0.856 19 R HN 0.359 nan 8.270 nan 0.000 0.437 20 L N -0.107 121.153 121.223 0.062 0.000 2.027 20 L HA -0.142 4.198 4.340 -0.000 0.000 0.206 20 L C 2.807 179.706 176.870 0.049 0.000 1.074 20 L CA 1.257 56.122 54.840 0.042 0.000 0.745 20 L CB -0.367 41.697 42.059 0.008 0.000 0.898 20 L HN 0.160 nan 8.230 nan 0.000 0.433 21 R N -0.078 120.449 120.500 0.046 0.000 2.092 21 R HA -0.135 4.205 4.340 -0.000 0.000 0.231 21 R C 1.891 178.263 176.300 0.120 0.000 1.119 21 R CA 1.158 57.299 56.100 0.069 0.000 0.970 21 R CB 0.147 30.490 30.300 0.072 0.000 0.864 21 R HN 0.254 nan 8.270 nan 0.000 0.440 22 E N 0.403 120.701 120.200 0.164 0.000 2.478 22 E HA -0.034 4.316 4.350 -0.000 0.000 0.194 22 E C -0.028 176.672 176.600 0.166 0.000 1.045 22 E CA 0.114 56.638 56.400 0.206 0.000 0.868 22 E CB 0.368 30.247 29.700 0.299 0.000 0.885 22 E HN 0.209 nan 8.360 nan 0.000 0.505 23 Q N -0.826 119.050 119.800 0.126 0.000 2.439 23 Q HA -0.209 4.131 4.340 -0.000 0.000 0.325 23 Q C -0.547 175.538 176.000 0.142 0.000 1.372 23 Q CA 1.045 56.914 55.803 0.110 0.000 0.909 23 Q CB -2.033 26.759 28.738 0.089 0.000 1.167 23 Q HN 0.281 nan 8.270 nan 0.000 0.418 24 A N 0.274 123.192 122.820 0.163 0.000 2.587 24 A HA 0.916 5.236 4.320 -0.000 0.000 0.293 24 A C -0.908 176.811 177.584 0.226 0.000 1.087 24 A CA -0.569 51.570 52.037 0.170 0.000 0.692 24 A CB 1.532 20.633 19.000 0.170 0.000 1.291 24 A HN 0.492 nan 8.150 nan 0.000 0.407 25 F N -1.259 118.710 119.950 0.033 0.000 2.668 25 F HA 0.879 5.406 4.527 -0.000 0.000 0.309 25 F C -0.249 175.592 175.800 0.068 0.000 1.117 25 F CA -0.724 57.300 58.000 0.041 0.000 0.951 25 F CB 1.218 40.261 39.000 0.072 0.000 1.323 25 F HN 0.950 nan 8.300 nan 0.000 0.451 26 A N 1.552 124.427 122.820 0.093 0.000 2.320 26 A HA 0.890 5.210 4.320 -0.000 0.000 0.334 26 A C -1.425 176.249 177.584 0.151 0.000 1.147 26 A CA -0.882 51.146 52.037 -0.015 0.000 0.820 26 A CB 1.576 20.568 19.000 -0.012 0.000 1.218 26 A HN 0.944 nan 8.150 nan 0.000 0.482 27 V N 1.479 121.443 119.914 0.084 0.000 2.686 27 V HA 0.406 4.526 4.120 -0.000 0.000 0.306 27 V C -0.585 175.566 176.094 0.095 0.000 1.065 27 V CA -0.591 61.815 62.300 0.176 0.000 0.894 27 V CB 1.761 33.782 31.823 0.330 0.000 1.004 27 V HN 0.999 nan 8.190 nan 0.000 0.424 28 E N 2.326 122.581 120.200 0.093 0.000 2.199 28 E HA 0.728 5.078 4.350 -0.000 0.000 0.269 28 E C 0.113 176.735 176.600 0.035 0.000 0.899 28 E CA -0.334 56.098 56.400 0.053 0.000 0.772 28 E CB 2.236 31.967 29.700 0.053 0.000 1.155 28 E HN 1.187 nan 8.360 nan 0.000 0.408 29 G N 3.300 112.098 108.800 -0.004 0.000 2.712 29 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.686 29 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.686 29 G C -2.278 172.626 174.900 0.007 0.000 1.181 29 G CA -0.936 44.152 45.100 -0.020 0.000 0.762 29 G HN 0.390 nan 8.290 nan 0.000 0.641 30 P HA -0.092 nan 4.420 nan 0.000 0.218 30 P C 1.665 178.990 177.300 0.041 0.000 1.149 30 P CA 1.438 64.546 63.100 0.015 0.000 0.817 30 P CB 0.104 31.804 31.700 -0.000 0.000 0.785 31 K N -0.347 120.075 120.400 0.037 0.000 2.001 31 K HA -0.038 4.282 4.320 -0.000 0.000 0.208 31 K C 2.331 178.974 176.600 0.072 0.000 1.048 31 K CA 1.161 57.477 56.287 0.048 0.000 0.932 31 K CB -0.612 31.910 32.500 0.037 0.000 0.715 31 K HN 0.154 nan 8.250 nan 0.000 0.437 32 L N 0.605 121.875 121.223 0.079 0.000 2.072 32 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 32 L C 2.371 179.335 176.870 0.157 0.000 1.079 32 L CA 0.587 55.491 54.840 0.106 0.000 0.752 32 L CB -0.335 41.786 42.059 0.103 0.000 0.906 32 L HN -0.025 nan 8.230 nan 0.000 0.436 33 V N 0.254 120.265 119.914 0.162 0.000 2.295 33 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 33 V C 2.647 178.877 176.094 0.227 0.000 1.049 33 V CA 2.046 64.487 62.300 0.235 0.000 1.024 33 V CB -1.270 30.638 31.823 0.142 0.000 0.648 33 V HN 0.557 nan 8.190 nan 0.000 0.447 34 G N -0.625 108.262 108.800 0.146 0.000 2.446 34 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 34 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 34 G C 0.899 175.888 174.900 0.148 0.000 1.168 34 G CA 0.716 45.891 45.100 0.126 0.000 0.771 34 G HN 0.566 nan 8.290 nan 0.000 0.551 38 P HA 0.026 nan 4.420 nan 0.000 0.230 38 P C 0.765 177.687 177.300 -0.629 0.000 1.158 38 P CA 1.330 64.172 63.100 -0.429 0.000 0.769 38 P CB 0.040 31.292 31.700 -0.746 0.000 0.807 39 F N -3.965 115.982 119.950 -0.005 0.000 2.728 39 F HA 0.294 4.821 4.527 -0.000 0.000 0.314 39 F C 0.457 175.984 175.800 -0.456 0.000 1.094 39 F CA -0.292 57.607 58.000 -0.167 0.000 1.217 39 F CB 0.222 39.141 39.000 -0.135 0.000 1.056 39 F HN -0.215 nan 8.300 nan 0.000 0.577 40 Y N -0.654 119.639 120.300 -0.012 0.000 2.553 40 Y HA 0.540 5.090 4.550 -0.000 0.000 0.347 40 Y C 0.109 176.079 175.900 0.116 0.000 1.019 40 Y CA -1.674 56.391 58.100 -0.057 0.000 1.032 40 Y CB 1.131 39.278 38.460 -0.522 0.000 1.284 40 Y HN -0.418 nan 8.280 nan 0.000 0.466 41 R N 1.858 122.566 120.500 0.347 0.000 2.210 41 R HA 0.246 4.586 4.340 -0.000 0.000 0.338 41 R C -0.997 175.552 176.300 0.415 0.000 1.062 41 R CA -0.175 56.107 56.100 0.304 0.000 0.902 41 R CB 0.265 30.684 30.300 0.199 0.000 1.050 41 R HN 0.799 nan 8.270 nan 0.000 0.461 42 C N 6.784 126.300 119.300 0.361 0.000 2.499 42 C HA 0.443 4.903 4.460 -0.000 0.000 0.386 42 C C 0.312 175.305 174.990 0.006 0.000 1.293 42 C CA -0.628 58.459 59.018 0.116 0.000 1.884 42 C CB -0.132 27.630 27.740 0.036 0.000 2.509 42 C HN 0.699 nan 8.230 nan 0.000 0.566 46 V N 4.168 124.064 119.914 -0.031 0.000 2.531 46 V HA 1.047 5.167 4.120 -0.000 0.000 0.301 46 V C 0.329 176.480 176.094 0.095 0.000 1.034 46 V CA 0.340 62.632 62.300 -0.015 0.000 0.865 46 V CB 1.393 33.190 31.823 -0.043 0.000 0.995 46 V HN 1.042 nan 8.190 nan 0.000 0.424 47 G N 2.312 111.168 108.800 0.094 0.000 2.506 47 G HA2 0.590 4.550 3.960 -0.000 0.000 0.292 47 G HA3 0.590 4.550 3.960 -0.000 0.000 0.292 47 G C -0.532 174.454 174.900 0.144 0.000 1.425 47 G CA 0.010 45.219 45.100 0.182 0.000 0.788 47 G HN 0.757 nan 8.290 nan 0.000 0.490 48 T N -1.341 113.300 114.554 0.145 0.000 2.868 48 T HA 0.510 4.860 4.350 -0.000 0.000 0.292 48 T C 1.883 176.609 174.700 0.044 0.000 1.028 48 T CA 0.813 62.974 62.100 0.102 0.000 1.059 48 T CB 1.476 70.405 68.868 0.102 0.000 0.991 48 T HN 1.674 nan 8.240 nan 0.000 0.531 49 A N 1.995 124.835 122.820 0.034 0.000 1.927 49 A HA 0.201 4.521 4.320 -0.000 0.000 0.220 49 A C 1.788 179.380 177.584 0.014 0.000 1.185 49 A CA 1.538 53.586 52.037 0.018 0.000 0.639 49 A CB -1.483 17.527 19.000 0.016 0.000 0.820 49 A HN 1.394 nan 8.150 nan 0.000 0.451 53 R N 1.928 122.431 120.500 0.005 0.000 2.148 53 R HA 0.063 4.403 4.340 -0.000 0.000 0.227 53 R C 1.715 178.019 176.300 0.008 0.000 1.103 53 R CA 1.426 57.529 56.100 0.006 0.000 0.983 53 R CB -0.305 29.999 30.300 0.005 0.000 0.874 53 R HN 0.267 nan 8.270 nan 0.000 0.451 54 A N 1.585 124.411 122.820 0.009 0.000 2.169 54 A HA 0.177 4.497 4.320 -0.000 0.000 0.212 54 A C 0.935 178.530 177.584 0.018 0.000 1.153 54 A CA 0.449 52.493 52.037 0.012 0.000 0.756 54 A CB 0.086 19.092 19.000 0.010 0.000 0.813 54 A HN 0.252 nan 8.150 nan 0.000 0.471 55 V N -1.530 118.396 119.914 0.020 0.000 2.628 55 V HA 0.646 4.766 4.120 -0.000 0.000 0.306 55 V C -0.058 176.052 176.094 0.026 0.000 1.045 55 V CA -0.600 61.718 62.300 0.029 0.000 0.905 55 V CB 1.254 33.101 31.823 0.039 0.000 0.997 55 V HN 0.328 nan 8.190 nan 0.000 0.436 56 S N 2.219 117.937 115.700 0.029 0.000 2.516 56 S HA 0.229 4.699 4.470 -0.000 0.000 0.282 56 S C 0.442 175.061 174.600 0.031 0.000 1.286 56 S CA -0.301 57.914 58.200 0.025 0.000 1.066 56 S CB -0.175 63.038 63.200 0.021 0.000 0.884 56 S HN 1.016 nan 8.310 nan 0.000 0.491 57 T N 5.293 119.861 114.554 0.023 0.000 2.866 57 T HA 0.170 4.520 4.350 -0.000 0.000 0.293 57 T C -2.193 172.529 174.700 0.036 0.000 1.005 57 T CA -0.622 61.490 62.100 0.019 0.000 1.162 57 T CB -0.698 68.175 68.868 0.009 0.000 0.968 57 T HN 0.499 nan 8.240 nan 0.000 0.530 58 P HA 0.038 nan 4.420 nan 0.000 0.271 58 P C 0.100 177.442 177.300 0.070 0.000 1.216 58 P CA -0.399 62.741 63.100 0.068 0.000 0.776 58 P CB 0.295 32.025 31.700 0.051 0.000 0.881 59 H N 3.629 122.707 119.070 0.012 0.000 3.046 59 H HA -0.038 4.518 4.556 -0.000 0.000 0.303 59 H C 0.107 175.437 175.328 0.004 0.000 1.002 59 H CA 0.644 56.695 56.048 0.005 0.000 1.460 59 H CB -0.246 29.519 29.762 0.006 0.000 1.493 59 H HN 0.487 nan 8.280 nan 0.000 0.559 60 D N 2.236 122.358 120.400 -0.463 0.000 2.746 60 D HA -0.171 4.469 4.640 -0.000 0.000 0.236 60 D C -1.180 175.011 176.300 -0.182 0.000 1.129 60 D CA 1.013 54.771 54.000 -0.403 0.000 0.691 60 D CB -1.126 39.300 40.800 -0.623 0.000 1.077 60 D HN 0.836 nan 8.370 nan 0.000 0.432 61 A N 0.516 123.264 122.820 -0.119 0.000 2.337 61 A HA 0.645 4.965 4.320 -0.000 0.000 0.331 61 A C -0.051 177.479 177.584 -0.091 0.000 1.137 61 A CA -0.540 51.445 52.037 -0.088 0.000 0.807 61 A CB 1.241 20.202 19.000 -0.066 0.000 1.250 61 A HN 0.268 nan 8.150 nan 0.000 0.468 62 E N 1.038 121.182 120.200 -0.094 0.000 2.166 62 E HA 0.419 4.769 4.350 -0.000 0.000 0.279 62 E C -1.200 175.351 176.600 -0.083 0.000 1.095 62 E CA -0.091 56.254 56.400 -0.092 0.000 0.888 62 E CB 0.443 30.080 29.700 -0.106 0.000 1.041 62 E HN 0.337 nan 8.360 nan 0.000 0.414 63 V N 5.700 125.571 119.914 -0.073 0.000 2.384 63 V HA 0.292 4.412 4.120 -0.000 0.000 0.287 63 V C -0.441 175.613 176.094 -0.067 0.000 1.020 63 V CA -0.806 61.456 62.300 -0.064 0.000 0.850 63 V CB 1.642 33.435 31.823 -0.050 0.000 0.987 63 V HN 0.478 nan 8.190 nan 0.000 0.436 64 V N 4.405 124.274 119.914 -0.075 0.000 2.407 64 V HA 0.391 4.511 4.120 -0.000 0.000 0.291 64 V C 0.054 176.096 176.094 -0.088 0.000 1.018 64 V CA -0.646 61.599 62.300 -0.093 0.000 0.842 64 V CB 1.684 33.428 31.823 -0.131 0.000 0.996 64 V HN 0.941 nan 8.190 nan 0.000 0.426 65 E N 5.267 125.425 120.200 -0.070 0.000 2.229 65 E HA 0.507 4.857 4.350 -0.000 0.000 0.283 65 E C -1.300 175.254 176.600 -0.076 0.000 1.030 65 E CA -0.431 55.939 56.400 -0.050 0.000 0.836 65 E CB 1.011 30.695 29.700 -0.027 0.000 1.068 65 E HN 0.599 nan 8.360 nan 0.000 0.401 66 L N 6.307 127.483 121.223 -0.077 0.000 2.331 66 L HA 0.517 4.857 4.340 -0.000 0.000 0.275 66 L C -1.965 174.916 176.870 0.017 0.000 1.022 66 L CA -2.293 52.474 54.840 -0.123 0.000 0.812 66 L CB 1.657 43.492 42.059 -0.374 0.000 1.257 66 L HN 0.534 nan 8.230 nan 0.000 0.435 67 P HA 0.058 nan 4.420 nan 0.000 0.274 67 P C 0.029 177.423 177.300 0.156 0.000 1.237 67 P CA -0.294 62.860 63.100 0.090 0.000 0.793 67 P CB 1.123 32.873 31.700 0.083 0.000 0.977 68 E N 1.232 121.507 120.200 0.126 0.000 2.187 68 E HA -0.198 4.152 4.350 -0.000 0.000 0.199 68 E C 1.850 178.543 176.600 0.154 0.000 1.004 68 E CA 2.181 58.662 56.400 0.136 0.000 0.813 68 E CB -0.738 29.013 29.700 0.084 0.000 0.736 68 E HN 0.510 nan 8.360 nan 0.000 0.468 69 S N -0.739 115.037 115.700 0.127 0.000 2.481 69 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 69 S C 0.821 175.488 174.600 0.111 0.000 0.996 69 S CA -0.240 58.018 58.200 0.098 0.000 0.942 69 S CB -0.551 62.688 63.200 0.064 0.000 0.768 69 S HN 0.260 nan 8.310 nan 0.000 0.520 70 F N 3.733 123.693 119.950 0.018 0.000 2.608 70 F HA 0.247 4.774 4.527 -0.000 0.000 0.380 70 F C 0.276 176.065 175.800 -0.020 0.000 1.083 70 F CA -0.483 57.486 58.000 -0.053 0.000 1.266 70 F CB 0.356 39.263 39.000 -0.155 0.000 1.076 70 F HN 0.018 nan 8.300 nan 0.000 0.574 71 D N 6.172 126.064 120.400 -0.848 0.000 2.411 71 D HA 0.054 4.694 4.640 -0.000 0.000 0.225 71 D C 0.688 176.588 176.300 -0.666 0.000 1.156 71 D CA -0.105 53.582 54.000 -0.521 0.000 0.874 71 D CB 0.045 40.617 40.800 -0.380 0.000 1.034 71 D HN 0.496 nan 8.370 nan 0.000 0.502 72 F N 2.387 122.253 119.950 -0.140 0.000 2.408 72 F HA -0.068 4.459 4.527 0.000 0.000 0.300 72 F C 2.176 177.981 175.800 0.009 0.000 1.090 72 F CA 0.807 58.866 58.000 0.098 0.000 1.427 72 F CB 0.022 39.127 39.000 0.175 0.000 1.070 72 F HN 0.332 nan 8.300 nan 0.000 0.549 73 K N -0.103 120.331 120.400 0.058 0.000 2.360 73 K HA -0.153 4.167 4.320 -0.000 0.000 0.201 73 K C 1.916 178.495 176.600 -0.035 0.000 1.046 73 K CA 0.797 57.094 56.287 0.018 0.000 0.945 73 K CB -0.175 32.319 32.500 -0.010 0.000 0.750 73 K HN 0.285 nan 8.250 nan 0.000 0.464 74 R N 0.581 120.999 120.500 -0.136 0.000 2.148 74 R HA -0.061 4.279 4.340 -0.000 0.000 0.227 74 R C 2.131 178.426 176.300 -0.008 0.000 1.103 74 R CA 1.361 57.387 56.100 -0.124 0.000 0.983 74 R CB -0.131 30.005 30.300 -0.274 0.000 0.874 74 R HN 0.395 nan 8.270 nan 0.000 0.451 75 I N -4.895 115.710 120.570 0.058 0.000 4.624 75 I HA 0.240 4.410 4.170 -0.000 0.000 0.327 75 I C 0.618 176.798 176.117 0.106 0.000 1.295 75 I CA -0.429 60.927 61.300 0.094 0.000 1.267 75 I CB 0.598 38.677 38.000 0.132 0.000 1.249 75 I HN -0.179 nan 8.210 nan 0.000 0.440 76 S N 1.729 117.514 115.700 0.143 0.000 2.617 76 S HA 0.290 4.760 4.470 -0.000 0.000 0.269 76 S C 1.188 175.835 174.600 0.080 0.000 1.292 76 S CA 0.393 58.674 58.200 0.135 0.000 1.010 76 S CB 0.892 64.199 63.200 0.178 0.000 0.944 76 S HN 0.470 nan 8.310 nan 0.000 0.536 77 T N 0.600 115.196 114.554 0.070 0.000 3.069 77 T HA 0.282 4.632 4.350 -0.000 0.000 0.252 77 T C 0.171 174.899 174.700 0.047 0.000 1.053 77 T CA -0.230 61.901 62.100 0.052 0.000 0.964 77 T CB 0.044 68.942 68.868 0.051 0.000 1.005 77 T HN 0.469 nan 8.240 nan 0.000 0.532 78 Q N 1.829 121.662 119.800 0.054 0.000 2.235 78 Q HA 0.354 4.694 4.340 -0.000 0.000 0.256 78 Q C 1.320 177.342 176.000 0.037 0.000 0.951 78 Q CA -0.068 55.761 55.803 0.042 0.000 0.890 78 Q CB 1.793 30.556 28.738 0.042 0.000 1.279 78 Q HN 0.445 nan 8.270 nan 0.000 0.444 79 T N -1.886 112.685 114.554 0.027 0.000 2.788 79 T HA -0.060 4.289 4.350 -0.000 0.000 0.268 79 T C 0.657 175.370 174.700 0.022 0.000 1.044 79 T CA 1.121 63.233 62.100 0.022 0.000 1.139 79 T CB -0.021 68.857 68.868 0.015 0.000 0.867 79 T HN 0.453 nan 8.240 nan 0.000 0.454 80 T N 3.489 118.056 114.554 0.022 0.000 3.250 80 T HA 0.456 4.806 4.350 -0.000 0.000 0.391 80 T C -2.767 171.944 174.700 0.019 0.000 1.502 80 T CA -1.264 60.847 62.100 0.019 0.000 1.320 80 T CB 1.196 70.071 68.868 0.011 0.000 1.102 80 T HN 0.180 nan 8.240 nan 0.000 0.610 81 P HA 0.212 nan 4.420 nan 0.000 0.269 81 P C -0.173 177.100 177.300 -0.045 0.000 1.209 81 P CA -0.359 62.763 63.100 0.035 0.000 0.776 81 P CB 0.645 32.428 31.700 0.138 0.000 0.876 82 Q N 3.046 122.778 119.800 -0.113 0.000 2.222 82 Q HA 0.286 4.626 4.340 -0.000 0.000 0.252 82 Q C -1.804 173.880 176.000 -0.526 0.000 0.926 82 Q CA -1.788 53.887 55.803 -0.212 0.000 0.899 82 Q CB 0.833 29.493 28.738 -0.130 0.000 1.250 82 Q HN 0.341 nan 8.270 nan 0.000 0.441 83 P HA 0.082 nan 4.420 nan 0.000 0.237 83 P C -1.114 175.707 177.300 -0.799 0.000 1.723 83 P CA 0.333 62.645 63.100 -1.313 0.000 0.882 83 P CB 0.018 31.380 31.700 -0.563 0.000 1.810 87 V N 1.901 121.511 119.914 -0.507 0.000 2.448 87 V HA 0.692 4.812 4.120 -0.000 0.000 0.295 87 V C -0.986 174.757 176.094 -0.585 0.000 1.025 87 V CA -0.224 61.832 62.300 -0.407 0.000 0.859 87 V CB 0.959 32.747 31.823 -0.058 0.000 0.988 87 V HN 0.680 nan 8.190 nan 0.000 0.431 88 F N 1.251 120.934 119.950 -0.445 0.000 2.507 88 F HA 0.519 5.046 4.527 -0.000 0.000 0.327 88 F C 0.499 176.140 175.800 -0.266 0.000 1.068 88 F CA -1.136 56.631 58.000 -0.388 0.000 0.965 88 F CB 1.106 39.722 39.000 -0.641 0.000 1.192 88 F HN 0.387 nan 8.300 nan 0.000 0.476 89 D N 1.673 122.198 120.400 0.208 0.000 2.424 89 D HA 0.121 4.760 4.640 -0.000 0.000 0.244 89 D C -0.267 176.218 176.300 0.310 0.000 1.134 89 D CA -0.076 54.048 54.000 0.207 0.000 0.881 89 D CB 0.756 41.669 40.800 0.187 0.000 1.191 89 D HN 0.194 nan 8.370 nan 0.000 0.445 90 L N 5.094 126.461 121.223 0.241 0.000 2.513 90 L HA 0.167 4.507 4.340 -0.000 0.000 0.272 90 L C -2.018 174.884 176.870 0.052 0.000 1.187 90 L CA -1.041 53.842 54.840 0.070 0.000 0.895 90 L CB -0.034 42.020 42.059 -0.009 0.000 1.147 90 L HN 0.247 nan 8.230 nan 0.000 0.483 91 P HA 0.042 nan 4.420 nan 0.000 0.265 91 P C -0.968 176.364 177.300 0.053 0.000 1.187 91 P CA -0.153 62.993 63.100 0.077 0.000 0.766 91 P CB 0.413 32.185 31.700 0.121 0.000 0.820 92 A N 3.121 125.975 122.820 0.057 0.000 2.535 92 A HA -0.006 4.314 4.320 -0.000 0.000 0.290 92 A C 0.616 178.228 177.584 0.047 0.000 1.270 92 A CA -0.063 52.002 52.037 0.047 0.000 0.937 92 A CB -1.146 17.880 19.000 0.042 0.000 1.096 92 A HN 0.602 nan 8.150 nan 0.000 0.534 93 E N 3.204 123.431 120.200 0.046 0.000 3.250 93 E HA -0.049 4.301 4.350 -0.000 0.000 0.244 93 E C -1.666 174.955 176.600 0.036 0.000 0.931 93 E CA -0.425 56.005 56.400 0.050 0.000 0.954 93 E CB 0.318 30.042 29.700 0.040 0.000 0.894 93 E HN 0.557 nan 8.360 nan 0.000 0.560 94 P HA 0.150 nan 4.420 nan 0.000 0.284 94 P C -0.613 176.679 177.300 -0.013 0.000 1.258 94 P CA -0.532 62.588 63.100 0.033 0.000 0.824 94 P CB 0.928 32.672 31.700 0.073 0.000 1.038 95 E N 2.338 122.527 120.200 -0.019 0.000 2.502 95 E HA 0.044 4.394 4.350 -0.000 0.000 0.261 95 E C -1.823 174.725 176.600 -0.086 0.000 0.974 95 E CA -1.101 55.268 56.400 -0.052 0.000 0.936 95 E CB -0.239 29.453 29.700 -0.014 0.000 0.926 95 E HN 0.342 nan 8.360 nan 0.000 0.459 96 P HA 0.052 nan 4.420 nan 0.000 0.271 96 P C -0.562 176.677 177.300 -0.101 0.000 1.216 96 P CA -0.063 62.754 63.100 -0.473 0.000 0.776 96 P CB 0.737 31.682 31.700 -1.258 0.000 0.881 97 V N 3.868 123.790 119.914 0.013 0.000 2.604 97 V HA 0.241 4.361 4.120 -0.000 0.000 0.305 97 V C 0.094 176.114 176.094 -0.123 0.000 1.043 97 V CA -0.806 61.448 62.300 -0.075 0.000 0.888 97 V CB 2.484 34.142 31.823 -0.273 0.000 0.995 97 V HN 0.242 nan 8.190 nan 0.000 0.429 98 V N 4.377 124.188 119.914 -0.171 0.000 2.350 98 V HA 0.485 4.605 4.120 -0.000 0.000 0.276 98 V C -0.180 175.824 176.094 -0.151 0.000 1.028 98 V CA -0.402 61.746 62.300 -0.253 0.000 0.860 98 V CB 1.138 32.750 31.823 -0.352 0.000 0.990 98 V HN 0.948 nan 8.190 nan 0.000 0.453 99 E N 3.768 123.921 120.200 -0.079 0.000 2.373 99 E HA 0.569 4.919 4.350 -0.000 0.000 0.251 99 E C 0.477 177.101 176.600 0.039 0.000 0.923 99 E CA -0.015 56.413 56.400 0.047 0.000 0.798 99 E CB 1.849 31.656 29.700 0.177 0.000 1.303 99 E HN 0.989 nan 8.360 nan 0.000 0.412 100 G N 1.932 110.726 108.800 -0.010 0.000 2.645 100 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.246 100 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.246 100 G C -0.447 174.317 174.900 -0.228 0.000 1.322 100 G CA -0.447 44.618 45.100 -0.058 0.000 0.898 100 G HN 0.486 nan 8.290 nan 0.000 0.573 101 L N 0.749 121.700 121.223 -0.453 0.000 2.513 101 L HA 0.552 4.892 4.340 -0.000 0.000 0.272 101 L C 0.713 177.231 176.870 -0.587 0.000 1.187 101 L CA 1.137 55.531 54.840 -0.742 0.000 0.895 101 L CB 0.214 41.390 42.059 -1.471 0.000 1.147 101 L HN 0.773 nan 8.230 nan 0.000 0.483 102 T N 6.675 120.872 114.554 -0.595 0.000 2.841 102 T HA 0.499 4.849 4.350 -0.000 0.000 0.285 102 T C -0.268 174.031 174.700 -0.668 0.000 0.991 102 T CA -0.502 61.225 62.100 -0.622 0.000 0.966 102 T CB 0.922 69.297 68.868 -0.823 0.000 0.962 102 T HN 0.471 nan 8.240 nan 0.000 0.438 103 L N 3.534 124.435 121.223 -0.537 0.000 2.350 103 L HA 0.615 4.955 4.340 -0.000 0.000 0.275 103 L C -0.588 176.055 176.870 -0.378 0.000 1.099 103 L CA -1.071 53.525 54.840 -0.407 0.000 0.808 103 L CB 0.923 42.824 42.059 -0.263 0.000 1.149 103 L HN 0.340 nan 8.230 nan 0.000 0.442 104 L N 5.019 126.097 121.223 -0.241 0.000 2.372 104 L HA 0.445 4.785 4.340 -0.000 0.000 0.273 104 L C -0.841 176.015 176.870 -0.024 0.000 0.989 104 L CA -0.256 54.553 54.840 -0.051 0.000 0.841 104 L CB 1.307 43.398 42.059 0.053 0.000 1.225 104 L HN 0.397 nan 8.230 nan 0.000 0.414 105 L N 4.484 125.711 121.223 0.008 0.000 2.268 105 L HA 0.324 4.664 4.340 -0.000 0.000 0.289 105 L C -0.347 176.530 176.870 0.011 0.000 1.064 105 L CA -0.379 54.454 54.840 -0.012 0.000 0.824 105 L CB 0.811 42.861 42.059 -0.015 0.000 1.202 105 L HN 0.599 nan 8.230 nan 0.000 0.433 106 D N 3.540 123.937 120.400 -0.006 0.000 2.456 106 D HA 0.342 4.982 4.640 -0.000 0.000 0.219 106 D C 1.032 177.329 176.300 -0.004 0.000 1.126 106 D CA 0.140 54.145 54.000 0.007 0.000 0.890 106 D CB 0.845 41.645 40.800 0.000 0.000 1.025 106 D HN 0.727 nan 8.370 nan 0.000 0.511 107 G N 3.019 111.822 108.800 0.004 0.000 2.246 107 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.273 107 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.273 107 G C 0.203 175.098 174.900 -0.009 0.000 1.055 107 G CA 0.163 45.263 45.100 -0.000 0.000 0.851 107 G HN 0.527 nan 8.290 nan 0.000 0.500 108 V N 1.238 121.144 119.914 -0.013 0.000 2.313 108 V HA 0.149 4.269 4.120 -0.000 0.000 0.252 108 V C 1.485 177.569 176.094 -0.016 0.000 1.112 108 V CA 0.493 62.780 62.300 -0.020 0.000 0.984 108 V CB 0.873 32.679 31.823 -0.028 0.000 1.157 108 V HN 0.615 nan 8.190 nan 0.000 0.493 109 Q N 1.553 121.345 119.800 -0.013 0.000 2.269 109 Q HA -0.019 4.320 4.340 -0.000 0.000 0.201 109 Q C 0.620 176.613 176.000 -0.012 0.000 0.946 109 Q CA 0.393 56.190 55.803 -0.010 0.000 0.877 109 Q CB 0.330 29.065 28.738 -0.005 0.000 0.963 109 Q HN 0.785 nan 8.270 nan 0.000 0.472 110 D N 1.537 121.929 120.400 -0.014 0.000 2.371 110 D HA 0.027 4.667 4.640 -0.000 0.000 0.256 110 D C -1.784 174.505 176.300 -0.019 0.000 1.193 110 D CA -1.830 52.162 54.000 -0.014 0.000 0.881 110 D CB 1.325 42.116 40.800 -0.014 0.000 1.143 110 D HN -0.175 nan 8.370 nan 0.000 0.473 111 P HA -0.082 nan 4.420 nan 0.000 0.215 111 P C 1.364 178.650 177.300 -0.023 0.000 1.153 111 P CA 1.086 64.173 63.100 -0.021 0.000 0.853 111 P CB 0.086 31.779 31.700 -0.013 0.000 0.788 112 G N -0.064 108.725 108.800 -0.018 0.000 2.459 112 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 112 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 112 G C 1.578 176.465 174.900 -0.023 0.000 1.183 112 G CA 0.873 45.962 45.100 -0.018 0.000 0.776 112 G HN 0.213 nan 8.290 nan 0.000 0.552 113 N N 0.362 119.048 118.700 -0.023 0.000 2.104 113 N HA -0.105 4.635 4.740 -0.000 0.000 0.190 113 N C 2.327 177.818 175.510 -0.031 0.000 1.024 113 N CA 1.215 54.250 53.050 -0.026 0.000 0.853 113 N CB -0.595 37.877 38.487 -0.026 0.000 1.008 113 N HN 0.212 nan 8.380 nan 0.000 0.424 114 V N 0.772 120.664 119.914 -0.035 0.000 2.358 114 V HA -0.126 3.994 4.120 -0.000 0.000 0.246 114 V C 2.438 178.502 176.094 -0.050 0.000 1.047 114 V CA 1.976 64.249 62.300 -0.046 0.000 1.035 114 V CB -1.224 30.566 31.823 -0.054 0.000 0.658 114 V HN 0.339 nan 8.190 nan 0.000 0.452 115 G N -0.285 108.488 108.800 -0.046 0.000 2.446 115 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 115 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 115 G C 1.700 176.582 174.900 -0.030 0.000 1.168 115 G CA 1.644 46.719 45.100 -0.042 0.000 0.771 115 G HN 0.465 nan 8.290 nan 0.000 0.551 116 T N 1.290 115.828 114.554 -0.026 0.000 2.720 116 T HA -0.074 4.276 4.350 -0.000 0.000 0.268 116 T C 2.388 177.081 174.700 -0.012 0.000 1.037 116 T CA 1.093 63.180 62.100 -0.021 0.000 1.144 116 T CB -0.166 68.688 68.868 -0.025 0.000 0.864 116 T HN 0.247 nan 8.240 nan 0.000 0.444 117 I N 0.660 121.220 120.570 -0.017 0.000 2.179 117 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 117 I C 2.274 178.389 176.117 -0.003 0.000 1.088 117 I CA 1.157 62.450 61.300 -0.011 0.000 1.357 117 I CB -0.387 37.594 38.000 -0.031 0.000 1.051 117 I HN 0.198 nan 8.210 nan 0.000 0.409 118 L N 0.103 121.313 121.223 -0.022 0.000 2.042 118 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 118 L C 2.770 179.644 176.870 0.008 0.000 1.076 118 L CA 1.555 56.380 54.840 -0.024 0.000 0.749 118 L CB -0.621 41.404 42.059 -0.057 0.000 0.893 118 L HN 0.202 nan 8.230 nan 0.000 0.432 119 R N -0.913 119.596 120.500 0.016 0.000 2.081 119 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 119 R C 2.296 178.654 176.300 0.097 0.000 1.131 119 R CA 1.760 57.888 56.100 0.046 0.000 0.960 119 R CB -0.640 29.674 30.300 0.024 0.000 0.856 119 R HN 0.311 nan 8.270 nan 0.000 0.436 120 T N 0.983 115.592 114.554 0.093 0.000 2.708 120 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 120 T C 1.965 176.845 174.700 0.301 0.000 1.037 120 T CA 1.450 63.668 62.100 0.196 0.000 1.146 120 T CB -0.256 68.718 68.868 0.176 0.000 0.865 120 T HN 0.391 nan 8.240 nan 0.000 0.435 121 A N 1.554 124.481 122.820 0.179 0.000 1.908 121 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 121 A C 2.135 179.805 177.584 0.143 0.000 1.181 121 A CA 2.220 54.351 52.037 0.157 0.000 0.627 121 A CB -0.874 18.152 19.000 0.044 0.000 0.818 121 A HN 0.493 nan 8.150 nan 0.000 0.445 122 D N -1.546 118.905 120.400 0.086 0.000 2.097 122 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 122 D C 1.771 178.080 176.300 0.014 0.000 0.989 122 D CA 1.206 55.223 54.000 0.028 0.000 0.827 122 D CB -0.370 40.433 40.800 0.006 0.000 0.966 122 D HN 0.604 nan 8.370 nan 0.000 0.456 123 W N 0.125 121.333 121.300 -0.154 0.000 2.318 123 W HA -0.243 4.417 4.660 -0.001 0.000 0.313 123 W C 1.097 177.345 176.519 -0.451 0.000 1.221 123 W CA 1.034 58.170 57.345 -0.348 0.000 1.266 123 W CB -0.566 28.582 29.460 -0.519 0.000 1.150 123 W HN 0.012 nan 8.180 nan 0.000 0.496 124 F N 0.222 120.258 119.950 0.144 0.000 2.765 124 F HA 0.257 4.784 4.527 -0.000 0.000 0.302 124 F C 1.938 177.581 175.800 -0.261 0.000 1.111 124 F CA 1.269 59.246 58.000 -0.039 0.000 1.359 124 F CB -0.463 38.602 39.000 0.107 0.000 1.097 124 F HN 0.070 nan 8.300 nan 0.000 0.577 125 G N 0.924 109.730 108.800 0.010 0.000 2.132 125 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.228 125 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.228 125 G C 0.253 175.258 174.900 0.174 0.000 1.000 125 G CA -0.459 44.626 45.100 -0.026 0.000 0.693 125 G HN 0.149 nan 8.290 nan 0.000 0.515 126 I N 0.209 120.949 120.570 0.284 0.000 2.668 126 I HA 0.073 4.243 4.170 -0.000 0.000 0.285 126 I C 1.740 177.877 176.117 0.032 0.000 1.168 126 I CA 0.588 62.014 61.300 0.210 0.000 1.424 126 I CB 0.701 38.757 38.000 0.093 0.000 1.377 126 I HN 0.236 nan 8.210 nan 0.000 0.560 127 R N 4.238 124.730 120.500 -0.014 0.000 2.254 127 R HA 0.145 4.485 4.340 -0.000 0.000 0.195 127 R C -0.068 175.969 176.300 -0.439 0.000 0.957 127 R CA 0.483 56.475 56.100 -0.180 0.000 1.024 127 R CB 0.250 30.480 30.300 -0.118 0.000 0.952 127 R HN 0.577 nan 8.270 nan 0.000 0.484 128 H N -0.588 118.442 119.070 -0.066 0.000 2.856 128 H HA 0.336 4.892 4.556 -0.000 0.000 0.355 128 H C -1.320 173.916 175.328 -0.154 0.000 1.079 128 H CA -0.665 55.351 56.048 -0.053 0.000 1.240 128 H CB 2.403 32.155 29.762 -0.017 0.000 1.701 128 H HN -0.228 nan 8.280 nan 0.000 0.527 129 V N 3.546 123.498 119.914 0.063 0.000 2.525 129 V HA 0.188 4.308 4.120 -0.000 0.000 0.299 129 V C -0.873 175.347 176.094 0.210 0.000 1.034 129 V CA -0.861 61.435 62.300 -0.006 0.000 0.863 129 V CB 1.653 33.459 31.823 -0.029 0.000 0.999 129 V HN 0.564 nan 8.190 nan 0.000 0.423 130 W N 4.946 126.234 121.300 -0.020 0.000 2.512 130 W HA 0.769 5.429 4.660 0.000 0.000 0.335 130 W C -0.616 175.890 176.519 -0.022 0.000 1.088 130 W CA -1.615 55.723 57.345 -0.010 0.000 1.236 130 W CB 1.141 30.593 29.460 -0.013 0.000 1.307 130 W HN 0.307 nan 8.180 nan 0.000 0.567 131 L N 2.542 123.892 121.223 0.213 0.000 2.343 131 L HA 0.632 4.972 4.340 -0.000 0.000 0.278 131 L C 0.828 177.751 176.870 0.088 0.000 0.996 131 L CA -0.319 54.583 54.840 0.104 0.000 0.831 131 L CB 1.054 43.143 42.059 0.049 0.000 1.232 131 L HN 0.498 nan 8.230 nan 0.000 0.413 132 G N 1.061 109.909 108.800 0.080 0.000 2.510 132 G HA2 0.317 4.277 3.960 -0.000 0.000 0.280 132 G HA3 0.317 4.277 3.960 -0.000 0.000 0.280 132 G C -0.329 174.593 174.900 0.037 0.000 1.386 132 G CA -0.519 44.619 45.100 0.064 0.000 1.047 132 G HN 0.405 nan 8.290 nan 0.000 0.527 133 T N 0.316 114.889 114.554 0.032 0.000 2.750 133 T HA 0.340 4.690 4.350 -0.000 0.000 0.277 133 T C 1.497 176.207 174.700 0.017 0.000 0.996 133 T CA 1.769 63.882 62.100 0.022 0.000 1.195 133 T CB 0.072 68.953 68.868 0.021 0.000 0.963 133 T HN 1.835 nan 8.240 nan 0.000 0.516 134 G N 3.359 112.167 108.800 0.013 0.000 2.179 134 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 134 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 134 G C 0.435 175.338 174.900 0.005 0.000 0.977 134 G CA 0.085 45.190 45.100 0.009 0.000 0.641 134 G HN 0.773 nan 8.290 nan 0.000 0.533 135 S N 0.585 116.289 115.700 0.007 0.000 2.585 135 S HA 0.639 5.109 4.470 -0.000 0.000 0.273 135 S C 1.007 175.604 174.600 -0.006 0.000 1.339 135 S CA 0.141 58.341 58.200 -0.001 0.000 1.028 135 S CB 1.296 64.498 63.200 0.003 0.000 0.906 135 S HN 1.596 nan 8.310 nan 0.000 0.528 136 A N 1.618 124.428 122.820 -0.016 0.000 2.507 136 A HA 0.145 4.465 4.320 -0.000 0.000 0.235 136 A C 0.268 177.834 177.584 -0.031 0.000 1.070 136 A CA -0.260 51.764 52.037 -0.021 0.000 0.768 136 A CB 0.005 18.987 19.000 -0.029 0.000 1.011 136 A HN 0.744 nan 8.150 nan 0.000 0.502 137 D N 1.475 121.861 120.400 -0.023 0.000 2.338 137 D HA 0.193 4.833 4.640 -0.000 0.000 0.255 137 D C 1.403 177.645 176.300 -0.098 0.000 1.237 137 D CA 0.273 54.258 54.000 -0.025 0.000 0.883 137 D CB 0.853 41.666 40.800 0.023 0.000 1.087 137 D HN 0.379 nan 8.370 nan 0.000 0.485 138 V N 2.409 122.190 119.914 -0.221 0.000 2.720 138 V HA -0.112 4.008 4.120 -0.000 0.000 0.256 138 V C 1.482 177.228 176.094 -0.579 0.000 1.082 138 V CA 1.071 63.114 62.300 -0.428 0.000 1.101 138 V CB -1.013 30.453 31.823 -0.595 0.000 0.693 138 V HN 0.363 nan 8.190 nan 0.000 0.479 139 F N 2.029 121.859 119.950 -0.200 0.000 2.765 139 F HA 0.349 4.876 4.527 0.000 0.000 0.302 139 F C 1.619 177.352 175.800 -0.111 0.000 1.111 139 F CA -0.030 57.770 58.000 -0.334 0.000 1.359 139 F CB -0.537 38.133 39.000 -0.550 0.000 1.097 139 F HN 0.246 nan 8.300 nan 0.000 0.577 140 S N 0.330 116.062 115.700 0.053 0.000 2.572 140 S HA 0.133 4.603 4.470 -0.000 0.000 0.279 140 S C -1.683 172.962 174.600 0.075 0.000 1.341 140 S CA -1.071 57.173 58.200 0.073 0.000 1.043 140 S CB 1.199 64.421 63.200 0.036 0.000 0.887 140 S HN -0.108 nan 8.310 nan 0.000 0.516 141 P HA -0.148 nan 4.420 nan 0.000 0.216 141 P C 1.389 178.722 177.300 0.055 0.000 1.150 141 P CA 1.352 64.506 63.100 0.091 0.000 0.843 141 P CB 0.067 31.814 31.700 0.079 0.000 0.787 142 K N -0.363 120.058 120.400 0.036 0.000 2.026 142 K HA -0.114 4.205 4.320 -0.000 0.000 0.208 142 K C 1.806 178.408 176.600 0.004 0.000 1.048 142 K CA 1.406 57.704 56.287 0.019 0.000 0.929 142 K CB -0.629 31.879 32.500 0.013 0.000 0.713 142 K HN -0.113 nan 8.250 nan 0.000 0.439 143 V N 0.221 120.127 119.914 -0.014 0.000 2.307 143 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 143 V C 2.267 178.337 176.094 -0.040 0.000 1.045 143 V CA 1.508 63.782 62.300 -0.045 0.000 1.024 143 V CB -0.247 31.520 31.823 -0.093 0.000 0.651 143 V HN 0.154 nan 8.190 nan 0.000 0.449 144 V N -0.152 119.751 119.914 -0.019 0.000 2.252 144 V HA -0.301 3.818 4.120 -0.000 0.000 0.249 144 V C 2.622 178.741 176.094 0.041 0.000 1.056 144 V CA 2.028 64.340 62.300 0.021 0.000 1.022 144 V CB -0.711 31.189 31.823 0.128 0.000 0.641 144 V HN 0.537 nan 8.190 nan 0.000 0.445 145 Q N -0.481 119.348 119.800 0.050 0.000 2.291 145 Q HA -0.038 4.302 4.340 -0.000 0.000 0.206 145 Q C 1.966 177.982 176.000 0.026 0.000 0.976 145 Q CA 1.525 57.355 55.803 0.046 0.000 0.875 145 Q CB -0.451 28.314 28.738 0.046 0.000 0.927 145 Q HN 0.687 nan 8.270 nan 0.000 0.450 146 A N 0.764 123.591 122.820 0.012 0.000 2.345 146 A HA 0.155 4.475 4.320 -0.000 0.000 0.225 146 A C 1.038 178.620 177.584 -0.003 0.000 1.243 146 A CA 0.099 52.137 52.037 0.002 0.000 0.875 146 A CB 0.029 19.026 19.000 -0.005 0.000 0.929 146 A HN 0.287 nan 8.150 nan 0.000 0.502 150 A N 0.685 123.498 122.820 -0.013 0.000 2.019 150 A HA 0.170 4.490 4.320 -0.000 0.000 0.219 150 A C 2.140 179.689 177.584 -0.057 0.000 1.164 150 A CA 1.314 53.329 52.037 -0.036 0.000 0.644 150 A CB -0.329 18.655 19.000 -0.027 0.000 0.805 150 A HN 0.467 nan 8.150 nan 0.000 0.449 151 L N -0.902 120.303 121.223 -0.029 0.000 2.551 151 L HA -0.077 4.263 4.340 -0.000 0.000 0.228 151 L C 2.764 179.685 176.870 0.084 0.000 1.153 151 L CA 0.481 55.339 54.840 0.031 0.000 0.851 151 L CB -0.444 41.636 42.059 0.034 0.000 0.959 151 L HN 0.415 nan 8.230 nan 0.000 0.451 152 A N 0.344 123.127 122.820 -0.060 0.000 2.015 152 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 152 A C 2.369 179.475 177.584 -0.796 0.000 1.163 152 A CA 1.393 53.188 52.037 -0.402 0.000 0.646 152 A CB -0.157 18.674 19.000 -0.281 0.000 0.806 152 A HN 0.410 nan 8.150 nan 0.000 0.448 153 R N -2.129 118.124 120.500 -0.412 0.000 2.513 153 R HA 0.238 4.578 4.340 -0.000 0.000 0.245 153 R C -0.873 175.287 176.300 -0.234 0.000 0.908 153 R CA 0.069 55.949 56.100 -0.366 0.000 1.023 153 R CB 1.229 31.368 30.300 -0.268 0.000 1.338 153 R HN 0.218 nan 8.270 nan 0.000 0.575 154 V N 2.386 122.199 119.914 -0.170 0.000 2.328 154 V HA 0.198 4.318 4.120 -0.000 0.000 0.278 154 V C -0.244 175.786 176.094 -0.105 0.000 1.021 154 V CA -0.615 61.603 62.300 -0.138 0.000 0.838 154 V CB 1.357 33.127 31.823 -0.089 0.000 0.999 154 V HN 0.128 nan 8.190 nan 0.000 0.447 155 Q N 7.711 127.420 119.800 -0.151 0.000 2.307 155 Q HA 0.325 4.665 4.340 -0.000 0.000 0.259 155 Q C -2.464 173.585 176.000 0.081 0.000 0.998 155 Q CA -1.511 54.276 55.803 -0.028 0.000 0.923 155 Q CB 1.646 30.359 28.738 -0.042 0.000 1.196 155 Q HN 0.474 nan 8.270 nan 0.000 0.416 156 P HA 0.269 nan 4.420 nan 0.000 0.296 156 P C -1.341 176.064 177.300 0.175 0.000 1.301 156 P CA -0.524 62.631 63.100 0.091 0.000 0.862 156 P CB 1.780 33.422 31.700 -0.095 0.000 1.046 157 T N 3.912 118.589 114.554 0.205 0.000 2.963 157 T HA 0.382 4.732 4.350 -0.000 0.000 0.328 157 T C -2.688 172.064 174.700 0.086 0.000 1.048 157 T CA -1.494 60.693 62.100 0.145 0.000 1.033 157 T CB 0.808 69.724 68.868 0.080 0.000 1.010 157 T HN 0.235 nan 8.240 nan 0.000 0.469 158 P HA 0.219 nan 4.420 nan 0.000 0.271 158 P C -0.444 176.852 177.300 -0.006 0.000 1.226 158 P CA -0.311 62.817 63.100 0.046 0.000 0.765 158 P CB 0.483 32.220 31.700 0.061 0.000 0.835 159 L N 3.788 125.003 121.223 -0.013 0.000 2.334 159 L HA 0.290 4.630 4.340 -0.000 0.000 0.277 159 L C 1.657 178.505 176.870 -0.036 0.000 1.075 159 L CA -0.488 54.315 54.840 -0.062 0.000 0.804 159 L CB 0.974 43.002 42.059 -0.052 0.000 1.174 159 L HN 0.387 nan 8.230 nan 0.000 0.438 160 K N 1.072 121.439 120.400 -0.055 0.000 2.044 160 K HA -0.020 4.300 4.320 -0.000 0.000 0.204 160 K C 0.496 177.079 176.600 -0.029 0.000 1.049 160 K CA 0.949 57.213 56.287 -0.039 0.000 0.945 160 K CB 0.092 32.560 32.500 -0.053 0.000 0.724 160 K HN 0.431 nan 8.250 nan 0.000 0.440 161 N N 0.267 118.946 118.700 -0.035 0.000 2.653 161 N HA 0.086 4.826 4.740 -0.000 0.000 0.261 161 N C -0.173 175.339 175.510 0.002 0.000 1.216 161 N CA 0.010 53.050 53.050 -0.016 0.000 0.784 161 N CB 1.141 39.612 38.487 -0.026 0.000 1.327 161 N HN -0.157 nan 8.380 nan 0.000 0.539 162 T N 0.666 115.236 114.554 0.027 0.000 2.665 162 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 162 T C 1.847 176.602 174.700 0.092 0.000 1.035 162 T CA 1.689 63.831 62.100 0.070 0.000 1.151 162 T CB 0.117 69.034 68.868 0.081 0.000 0.862 162 T HN 0.260 nan 8.240 nan 0.000 0.438 163 V N 1.574 121.530 119.914 0.070 0.000 2.295 163 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 163 V C 2.385 178.524 176.094 0.076 0.000 1.049 163 V CA 1.911 64.256 62.300 0.075 0.000 1.024 163 V CB -0.660 31.195 31.823 0.053 0.000 0.648 163 V HN 0.390 nan 8.190 nan 0.000 0.447 164 D N -0.276 120.151 120.400 0.046 0.000 2.123 164 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 164 D C 2.325 178.661 176.300 0.061 0.000 0.992 164 D CA 1.863 55.880 54.000 0.028 0.000 0.833 164 D CB -0.313 40.474 40.800 -0.022 0.000 0.954 164 D HN 0.378 nan 8.370 nan 0.000 0.455 165 T N 0.330 114.925 114.554 0.069 0.000 2.708 165 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 165 T C 2.118 177.025 174.700 0.346 0.000 1.037 165 T CA 0.572 62.762 62.100 0.151 0.000 1.146 165 T CB -0.315 68.592 68.868 0.065 0.000 0.865 165 T HN 0.112 nan 8.240 nan 0.000 0.435 166 L N 0.680 122.081 121.223 0.296 0.000 2.012 166 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 166 L C 3.060 180.070 176.870 0.233 0.000 1.073 166 L CA 1.351 56.377 54.840 0.310 0.000 0.748 166 L CB -0.713 41.478 42.059 0.219 0.000 0.891 166 L HN 0.262 nan 8.230 nan 0.000 0.431 167 A N -0.725 122.194 122.820 0.164 0.000 1.908 167 A HA -0.301 4.018 4.320 -0.000 0.000 0.218 167 A C 2.172 179.824 177.584 0.114 0.000 1.181 167 A CA 1.799 53.904 52.037 0.114 0.000 0.627 167 A CB -0.901 18.150 19.000 0.085 0.000 0.818 167 A HN 0.495 nan 8.150 nan 0.000 0.445 168 Y N -0.642 119.640 120.300 -0.031 0.000 2.114 168 Y HA -0.183 4.367 4.550 -0.000 0.000 0.284 168 Y C 1.932 177.731 175.900 -0.168 0.000 1.143 168 Y CA 1.838 59.844 58.100 -0.157 0.000 1.135 168 Y CB -0.591 37.686 38.460 -0.304 0.000 0.980 168 Y HN 0.252 nan 8.280 nan 0.000 0.499 169 F N 0.398 120.334 119.950 -0.025 0.000 2.186 169 F HA -0.093 4.434 4.527 0.000 0.000 0.299 169 F C 2.754 178.510 175.800 -0.072 0.000 1.090 169 F CA 1.778 59.725 58.000 -0.089 0.000 1.307 169 F CB -0.708 38.367 39.000 0.126 0.000 1.019 169 F HN -0.016 nan 8.300 nan 0.000 0.489 170 R N 0.790 121.380 120.500 0.149 0.000 2.081 170 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 170 R C 2.195 178.497 176.300 0.004 0.000 1.131 170 R CA 1.494 57.636 56.100 0.070 0.000 0.960 170 R CB -0.160 30.180 30.300 0.067 0.000 0.856 170 R HN 0.199 nan 8.270 nan 0.000 0.436 171 R N 0.084 120.562 120.500 -0.036 0.000 2.235 171 R HA -0.068 4.272 4.340 -0.000 0.000 0.213 171 R C 1.936 178.178 176.300 -0.097 0.000 1.059 171 R CA 0.986 57.050 56.100 -0.060 0.000 0.997 171 R CB 0.005 30.273 30.300 -0.053 0.000 0.884 171 R HN 0.475 nan 8.270 nan 0.000 0.462 172 Q N -0.257 119.454 119.800 -0.148 0.000 2.451 172 Q HA 0.080 4.420 4.340 -0.000 0.000 0.206 172 Q C 0.813 176.791 176.000 -0.037 0.000 0.947 172 Q CA 0.672 56.401 55.803 -0.125 0.000 0.937 172 Q CB 0.740 29.361 28.738 -0.195 0.000 1.025 172 Q HN 0.537 nan 8.270 nan 0.000 0.511 173 G N 1.527 110.319 108.800 -0.014 0.000 2.141 173 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.231 173 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.231 173 G C 0.077 174.992 174.900 0.025 0.000 0.984 173 G CA -0.380 44.722 45.100 0.003 0.000 0.660 173 G HN 0.301 nan 8.290 nan 0.000 0.525 174 I N 3.179 123.779 120.570 0.052 0.000 2.452 174 I HA 0.237 4.407 4.170 -0.000 0.000 0.287 174 I C -1.369 174.771 176.117 0.038 0.000 1.079 174 I CA -1.929 59.410 61.300 0.064 0.000 1.387 174 I CB 0.879 38.940 38.000 0.102 0.000 1.404 174 I HN -0.053 nan 8.210 nan 0.000 0.522 175 P HA 0.076 nan 4.420 nan 0.000 0.271 175 P C -0.727 176.521 177.300 -0.087 0.000 1.216 175 P CA -0.083 62.968 63.100 -0.080 0.000 0.776 175 P CB 1.050 32.719 31.700 -0.052 0.000 0.881 176 V N 4.780 124.582 119.914 -0.186 0.000 2.326 176 V HA 0.251 4.371 4.120 -0.000 0.000 0.281 176 V C -0.302 175.703 176.094 -0.150 0.000 1.015 176 V CA -0.507 61.746 62.300 -0.077 0.000 0.823 176 V CB -0.092 31.738 31.823 0.011 0.000 1.009 176 V HN 0.393 nan 8.190 nan 0.000 0.436 177 Y N 2.169 122.513 120.300 0.074 0.000 2.376 177 Y HA 0.777 5.327 4.550 0.000 0.000 0.325 177 Y C 0.906 176.859 175.900 0.089 0.000 1.199 177 Y CA -0.239 57.935 58.100 0.122 0.000 1.206 177 Y CB 2.011 40.604 38.460 0.221 0.000 1.229 177 Y HN 0.668 nan 8.280 nan 0.000 0.480 178 G N 0.050 109.033 108.800 0.304 0.000 2.682 178 G HA2 0.610 4.570 3.960 -0.000 0.000 0.300 178 G HA3 0.610 4.570 3.960 -0.000 0.000 0.300 178 G C -1.731 173.184 174.900 0.026 0.000 1.391 178 G CA -0.975 44.194 45.100 0.116 0.000 0.990 178 G HN 0.787 nan 8.290 nan 0.000 0.501 179 A N 1.142 123.801 122.820 -0.268 0.000 2.269 179 A HA 0.829 5.149 4.320 -0.000 0.000 0.302 179 A C -1.059 176.251 177.584 -0.456 0.000 1.266 179 A CA -0.275 51.639 52.037 -0.204 0.000 0.894 179 A CB -0.044 18.862 19.000 -0.156 0.000 1.147 179 A HN 0.499 nan 8.150 nan 0.000 0.537 180 F N 0.695 120.650 119.950 0.008 0.000 2.620 180 F HA 0.411 4.938 4.527 -0.000 0.000 0.320 180 F C 1.008 176.806 175.800 -0.003 0.000 1.069 180 F CA -0.675 57.327 58.000 0.004 0.000 0.953 180 F CB 1.869 40.873 39.000 0.007 0.000 1.322 180 F HN 0.404 nan 8.300 nan 0.000 0.479 181 L N 0.070 121.422 121.223 0.216 0.000 2.313 181 L HA 0.070 4.410 4.340 -0.000 0.000 0.214 181 L C -0.710 176.217 176.870 0.095 0.000 1.119 181 L CA 1.061 55.968 54.840 0.112 0.000 0.809 181 L CB -0.338 41.770 42.059 0.082 0.000 0.933 181 L HN 0.553 nan 8.230 nan 0.000 0.449 182 D N -0.684 119.786 120.400 0.116 0.000 2.629 182 D HA 0.647 5.287 4.640 -0.000 0.000 0.250 182 D C 0.039 176.361 176.300 0.037 0.000 1.126 182 D CA -0.107 53.922 54.000 0.049 0.000 0.852 182 D CB 2.039 42.845 40.800 0.010 0.000 1.335 182 D HN 0.101 nan 8.370 nan 0.000 0.518 183 G N 0.726 109.541 108.800 0.025 0.000 2.317 183 G HA2 0.202 4.162 3.960 -0.000 0.000 0.293 183 G HA3 0.202 4.162 3.960 -0.000 0.000 0.293 183 G C -1.607 173.303 174.900 0.017 0.000 1.287 183 G CA -1.028 44.083 45.100 0.019 0.000 0.850 183 G HN 0.469 nan 8.290 nan 0.000 0.515 184 Q N 0.473 120.285 119.800 0.020 0.000 2.304 184 Q HA 0.479 4.818 4.340 -0.000 0.000 0.260 184 Q C 0.715 176.707 176.000 -0.013 0.000 0.965 184 Q CA 0.032 55.839 55.803 0.007 0.000 0.898 184 Q CB 0.728 29.474 28.738 0.013 0.000 1.196 184 Q HN 0.762 nan 8.270 nan 0.000 0.402 185 S N 3.694 119.377 115.700 -0.028 0.000 2.575 185 S HA -0.098 4.372 4.470 -0.000 0.000 0.295 185 S C 1.236 175.747 174.600 -0.148 0.000 1.267 185 S CA -0.499 57.652 58.200 -0.082 0.000 1.074 185 S CB 0.235 63.422 63.200 -0.021 0.000 0.829 185 S HN 0.722 nan 8.310 nan 0.000 0.497 186 L N 6.978 128.027 121.223 -0.290 0.000 2.034 186 L HA -0.166 4.174 4.340 -0.000 0.000 0.217 186 L C 1.561 178.255 176.870 -0.292 0.000 1.077 186 L CA 2.250 56.876 54.840 -0.358 0.000 0.769 186 L CB -1.256 40.470 42.059 -0.555 0.000 0.890 186 L HN 0.910 nan 8.230 nan 0.000 0.435 187 Y N 0.016 120.283 120.300 -0.056 0.000 2.403 187 Y HA -0.111 4.439 4.550 0.000 0.000 0.291 187 Y C 2.448 178.310 175.900 -0.063 0.000 1.143 187 Y CA 1.226 59.289 58.100 -0.061 0.000 1.257 187 Y CB -0.647 37.790 38.460 -0.038 0.000 0.984 187 Y HN 0.449 nan 8.280 nan 0.000 0.550 188 E N -0.300 119.930 120.200 0.051 0.000 2.415 188 E HA 0.263 4.613 4.350 -0.000 0.000 0.197 188 E C 0.763 177.350 176.600 -0.022 0.000 1.007 188 E CA 0.189 56.600 56.400 0.019 0.000 0.890 188 E CB 0.188 29.901 29.700 0.022 0.000 0.891 188 E HN 0.215 nan 8.360 nan 0.000 0.496 189 A N 3.211 125.997 122.820 -0.057 0.000 2.409 189 A HA 0.283 4.602 4.320 -0.000 0.000 0.262 189 A C -2.355 175.162 177.584 -0.111 0.000 1.113 189 A CA -1.276 50.721 52.037 -0.067 0.000 0.790 189 A CB -0.098 18.857 19.000 -0.074 0.000 1.046 189 A HN -0.124 nan 8.150 nan 0.000 0.496 190 P HA 0.440 nan 4.420 nan 0.000 0.281 190 P C -0.849 176.350 177.300 -0.170 0.000 1.252 190 P CA 0.057 63.096 63.100 -0.103 0.000 0.778 190 P CB 0.673 32.345 31.700 -0.047 0.000 0.895 191 L N 4.840 125.881 121.223 -0.303 0.000 2.330 191 L HA 0.590 4.930 4.340 -0.000 0.000 0.271 191 L C -1.997 174.693 176.870 -0.300 0.000 1.013 191 L CA -2.299 52.225 54.840 -0.526 0.000 0.816 191 L CB 1.371 42.766 42.059 -1.107 0.000 1.287 191 L HN 0.224 nan 8.230 nan 0.000 0.435 192 P HA 0.113 nan 4.420 nan 0.000 0.274 192 P C -0.745 176.571 177.300 0.027 0.000 1.246 192 P CA -0.608 62.495 63.100 0.005 0.000 0.795 192 P CB 0.410 32.194 31.700 0.140 0.000 1.006 193 N N 0.561 119.311 118.700 0.084 0.000 2.416 193 N HA -0.057 4.683 4.740 -0.000 0.000 0.246 193 N C 0.804 176.481 175.510 0.279 0.000 1.260 193 N CA 0.067 53.211 53.050 0.157 0.000 0.897 193 N CB 0.124 38.687 38.487 0.128 0.000 1.110 193 N HN 0.285 nan 8.380 nan 0.000 0.439 194 F N 1.224 121.305 119.950 0.217 0.000 2.192 194 F HA -0.233 4.294 4.527 0.000 0.000 0.301 194 F C 2.440 178.293 175.800 0.088 0.000 1.079 194 F CA 2.076 60.194 58.000 0.196 0.000 1.303 194 F CB -0.097 38.988 39.000 0.141 0.000 1.024 194 F HN 0.664 nan 8.300 nan 0.000 0.494 195 T N -2.968 111.756 114.554 0.284 0.000 3.113 195 T HA 0.047 4.397 4.350 -0.000 0.000 0.256 195 T C 0.581 175.343 174.700 0.102 0.000 1.131 195 T CA -0.034 62.172 62.100 0.177 0.000 1.074 195 T CB -0.396 68.558 68.868 0.142 0.000 0.944 195 T HN 0.203 nan 8.240 nan 0.000 0.516 196 E N 2.970 123.229 120.200 0.098 0.000 2.313 196 E HA 0.281 4.631 4.350 -0.000 0.000 0.272 196 E C -2.571 174.051 176.600 0.037 0.000 1.038 196 E CA -2.743 53.701 56.400 0.073 0.000 0.863 196 E CB 0.676 30.431 29.700 0.092 0.000 1.060 196 E HN 0.228 nan 8.360 nan 0.000 0.402 197 P HA 0.094 nan 4.420 nan 0.000 0.271 197 P C -1.314 175.989 177.300 0.006 0.000 1.226 197 P CA 0.153 63.244 63.100 -0.015 0.000 0.765 197 P CB 0.803 32.505 31.700 0.003 0.000 0.835 198 A N 4.092 126.870 122.820 -0.070 0.000 2.594 198 A HA 0.662 4.982 4.320 -0.000 0.000 0.296 198 A C -1.209 176.266 177.584 -0.182 0.000 1.061 198 A CA -0.623 51.419 52.037 0.009 0.000 0.689 198 A CB 0.962 20.073 19.000 0.186 0.000 1.280 198 A HN 0.395 nan 8.150 nan 0.000 0.406 199 I N 1.369 121.872 120.570 -0.113 0.000 2.441 199 I HA 0.541 4.711 4.170 -0.000 0.000 0.295 199 I C -0.917 175.120 176.117 -0.132 0.000 0.994 199 I CA -0.839 60.295 61.300 -0.277 0.000 1.144 199 I CB 1.904 39.745 38.000 -0.264 0.000 1.314 199 I HN 0.555 nan 8.210 nan 0.000 0.445 200 L N 7.967 129.019 121.223 -0.285 0.000 2.343 200 L HA 0.562 4.902 4.340 -0.000 0.000 0.278 200 L C -0.931 175.833 176.870 -0.178 0.000 0.996 200 L CA -0.437 54.282 54.840 -0.201 0.000 0.831 200 L CB 1.598 43.389 42.059 -0.445 0.000 1.232 200 L HN 0.288 nan 8.230 nan 0.000 0.413 201 V N 6.506 126.369 119.914 -0.085 0.000 2.439 201 V HA 0.472 4.592 4.120 -0.000 0.000 0.282 201 V C -0.041 175.969 176.094 -0.140 0.000 1.039 201 V CA -0.372 61.873 62.300 -0.091 0.000 0.913 201 V CB 1.358 33.158 31.823 -0.038 0.000 0.983 201 V HN 0.621 nan 8.190 nan 0.000 0.460 202 L N 4.406 125.550 121.223 -0.131 0.000 2.356 202 L HA 0.808 5.148 4.340 -0.000 0.000 0.277 202 L C 0.609 177.406 176.870 -0.121 0.000 0.996 202 L CA -0.095 54.660 54.840 -0.143 0.000 0.822 202 L CB 1.920 43.908 42.059 -0.117 0.000 1.256 202 L HN 0.760 nan 8.230 nan 0.000 0.413 203 G N 0.551 109.264 108.800 -0.145 0.000 2.552 203 G HA2 0.543 4.503 3.960 -0.000 0.000 0.324 203 G HA3 0.543 4.503 3.960 -0.000 0.000 0.324 203 G C -0.400 174.456 174.900 -0.074 0.000 1.217 203 G CA -0.498 44.542 45.100 -0.100 0.000 0.989 203 G HN 0.578 nan 8.290 nan 0.000 0.490 204 S N -1.187 114.485 115.700 -0.048 0.000 2.572 204 S HA 0.065 4.535 4.470 -0.000 0.000 0.279 204 S C 1.181 175.760 174.600 -0.035 0.000 1.341 204 S CA 0.450 58.629 58.200 -0.036 0.000 1.043 204 S CB 1.590 64.777 63.200 -0.022 0.000 0.887 204 S HN 0.838 nan 8.310 nan 0.000 0.516 205 E N 2.735 122.917 120.200 -0.030 0.000 2.160 205 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 205 E C 1.841 178.434 176.600 -0.012 0.000 0.991 205 E CA 1.312 57.698 56.400 -0.022 0.000 0.810 205 E CB -0.993 28.696 29.700 -0.019 0.000 0.742 205 E HN 0.913 nan 8.360 nan 0.000 0.466 206 G N 0.474 109.268 108.800 -0.010 0.000 2.418 206 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 206 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 206 G C 1.526 176.427 174.900 0.001 0.000 1.158 206 G CA 0.935 46.033 45.100 -0.003 0.000 0.771 206 G HN 0.207 nan 8.290 nan 0.000 0.545 207 R N -1.234 119.265 120.500 -0.001 0.000 2.453 207 R HA 0.407 4.747 4.340 -0.000 0.000 0.233 207 R C 1.182 177.488 176.300 0.009 0.000 0.895 207 R CA 0.478 56.582 56.100 0.008 0.000 1.028 207 R CB 0.608 30.913 30.300 0.009 0.000 1.255 207 R HN 0.535 nan 8.270 nan 0.000 0.571 208 G N 1.522 110.315 108.800 -0.011 0.000 2.698 208 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.233 208 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.233 208 G C -0.232 174.644 174.900 -0.039 0.000 1.352 208 G CA -0.514 44.565 45.100 -0.035 0.000 0.879 208 G HN 0.106 nan 8.290 nan 0.000 0.567 209 I N 1.595 122.113 120.570 -0.086 0.000 2.618 209 I HA 0.245 4.415 4.170 -0.000 0.000 0.284 209 I C 1.618 177.772 176.117 0.062 0.000 1.146 209 I CA 0.502 61.771 61.300 -0.051 0.000 1.425 209 I CB 0.842 38.735 38.000 -0.180 0.000 1.383 209 I HN 0.827 nan 8.210 nan 0.000 0.562 210 S N 6.448 122.180 115.700 0.053 0.000 2.579 210 S HA 0.162 4.632 4.470 -0.000 0.000 0.275 210 S C -1.789 172.866 174.600 0.092 0.000 1.345 210 S CA -1.042 57.196 58.200 0.064 0.000 1.031 210 S CB 0.926 64.154 63.200 0.046 0.000 0.892 210 S HN 0.410 nan 8.310 nan 0.000 0.529 211 P HA -0.185 nan 4.420 nan 0.000 0.216 211 P C 1.642 178.983 177.300 0.068 0.000 1.150 211 P CA 1.471 64.615 63.100 0.074 0.000 0.843 211 P CB -0.043 31.686 31.700 0.048 0.000 0.787 212 E N -0.455 119.780 120.200 0.058 0.000 2.106 212 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 212 E C 1.924 178.564 176.600 0.067 0.000 0.984 212 E CA 1.249 57.681 56.400 0.052 0.000 0.806 212 E CB -1.354 28.371 29.700 0.042 0.000 0.750 212 E HN 0.111 nan 8.360 nan 0.000 0.458 213 V N 2.102 122.064 119.914 0.080 0.000 2.379 213 V HA -0.146 3.974 4.120 -0.000 0.000 0.245 213 V C 2.705 178.879 176.094 0.133 0.000 1.044 213 V CA 1.642 64.001 62.300 0.097 0.000 1.036 213 V CB -0.776 31.099 31.823 0.086 0.000 0.664 213 V HN 0.398 nan 8.190 nan 0.000 0.453 214 A N 0.272 123.196 122.820 0.173 0.000 1.978 214 A HA -0.149 4.170 4.320 -0.000 0.000 0.220 214 A C 2.377 180.031 177.584 0.118 0.000 1.170 214 A CA 1.977 54.165 52.037 0.252 0.000 0.636 214 A CB -0.711 18.457 19.000 0.281 0.000 0.810 214 A HN 0.587 nan 8.150 nan 0.000 0.448 215 A N -0.661 122.204 122.820 0.074 0.000 2.070 215 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 215 A C 1.700 179.309 177.584 0.043 0.000 1.159 215 A CA 1.531 53.591 52.037 0.039 0.000 0.656 215 A CB -0.237 18.782 19.000 0.031 0.000 0.800 215 A HN 0.446 nan 8.150 nan 0.000 0.453 216 E N -0.269 119.972 120.200 0.068 0.000 2.479 216 E HA 0.117 4.467 4.350 -0.000 0.000 0.193 216 E C 0.008 176.647 176.600 0.066 0.000 1.049 216 E CA -0.080 56.361 56.400 0.068 0.000 0.870 216 E CB 0.055 29.809 29.700 0.090 0.000 0.944 216 E HN 0.455 nan 8.360 nan 0.000 0.492 217 I N 2.259 122.877 120.570 0.079 0.000 2.496 217 I HA -0.023 4.147 4.170 -0.000 0.000 0.285 217 I C 1.804 177.924 176.117 0.004 0.000 1.080 217 I CA 0.380 61.728 61.300 0.079 0.000 1.404 217 I CB 0.988 39.103 38.000 0.192 0.000 1.403 217 I HN -0.062 nan 8.210 nan 0.000 0.539 218 T N 0.877 115.397 114.554 -0.057 0.000 3.044 218 T HA 0.112 4.461 4.350 -0.000 0.000 0.255 218 T C 0.241 174.862 174.700 -0.132 0.000 1.073 218 T CA 0.173 62.209 62.100 -0.106 0.000 1.125 218 T CB -0.077 68.705 68.868 -0.143 0.000 0.908 218 T HN 0.536 nan 8.240 nan 0.000 0.480 219 D N 0.767 121.075 120.400 -0.153 0.000 2.479 219 D HA 0.392 5.032 4.640 -0.000 0.000 0.246 219 D C -0.949 175.406 176.300 0.091 0.000 1.336 219 D CA -0.505 53.434 54.000 -0.101 0.000 0.967 219 D CB 1.432 42.038 40.800 -0.324 0.000 1.275 219 D HN 0.129 nan 8.370 nan 0.000 0.577 220 R N 2.050 122.603 120.500 0.090 0.000 2.298 220 R HA 0.554 4.893 4.340 -0.000 0.000 0.310 220 R C -0.413 176.014 176.300 0.211 0.000 1.068 220 R CA -0.363 55.859 56.100 0.204 0.000 0.957 220 R CB 1.022 31.297 30.300 -0.042 0.000 1.003 220 R HN 0.329 nan 8.270 nan 0.000 0.454 221 L N 1.820 123.211 121.223 0.280 0.000 2.342 221 L HA 0.572 4.912 4.340 -0.000 0.000 0.271 221 L C -0.112 176.832 176.870 0.122 0.000 1.008 221 L CA -0.750 54.183 54.840 0.155 0.000 0.818 221 L CB 2.321 44.461 42.059 0.136 0.000 1.296 221 L HN 0.596 nan 8.230 nan 0.000 0.427 222 T N 2.083 116.656 114.554 0.030 0.000 2.900 222 T HA 0.573 4.923 4.350 -0.000 0.000 0.295 222 T C -0.385 174.264 174.700 -0.086 0.000 1.044 222 T CA -0.433 61.672 62.100 0.008 0.000 0.995 222 T CB 2.033 70.918 68.868 0.028 0.000 1.072 222 T HN 0.274 nan 8.240 nan 0.000 0.473 223 I N 3.728 124.251 120.570 -0.079 0.000 2.297 223 I HA 0.296 4.465 4.170 -0.000 0.000 0.291 223 I C -2.093 173.998 176.117 -0.044 0.000 1.033 223 I CA -2.142 59.086 61.300 -0.120 0.000 1.253 223 I CB 0.910 38.865 38.000 -0.077 0.000 1.396 223 I HN 0.340 nan 8.210 nan 0.000 0.476 224 P HA 0.195 nan 4.420 nan 0.000 0.271 224 P C -0.494 176.836 177.300 0.050 0.000 1.216 224 P CA -0.281 62.837 63.100 0.030 0.000 0.771 224 P CB 0.781 32.524 31.700 0.072 0.000 0.864 225 A N 2.270 125.112 122.820 0.037 0.000 2.316 225 A HA 0.537 4.857 4.320 -0.000 0.000 0.284 225 A C 0.480 178.086 177.584 0.037 0.000 1.115 225 A CA -0.084 51.975 52.037 0.035 0.000 0.812 225 A CB 0.293 19.308 19.000 0.025 0.000 1.064 225 A HN 0.556 nan 8.150 nan 0.000 0.489 226 S N 0.767 116.487 115.700 0.034 0.000 2.828 226 S HA 0.447 4.917 4.470 -0.000 0.000 0.240 226 S C 0.506 175.118 174.600 0.020 0.000 0.912 226 S CA 0.030 58.247 58.200 0.028 0.000 1.100 226 S CB -0.349 62.870 63.200 0.033 0.000 1.271 226 S HN 1.344 nan 8.310 nan 0.000 0.476 227 G N 0.834 109.645 108.800 0.018 0.000 2.553 227 G HA2 0.486 4.446 3.960 -0.000 0.000 0.278 227 G HA3 0.486 4.446 3.960 -0.000 0.000 0.278 227 G C 0.625 175.532 174.900 0.010 0.000 1.349 227 G CA -0.765 44.343 45.100 0.013 0.000 1.037 227 G HN 0.331 nan 8.290 nan 0.000 0.508 228 L N 0.234 121.462 121.223 0.008 0.000 2.610 228 L HA 0.133 4.473 4.340 -0.000 0.000 0.232 228 L C 1.249 178.123 176.870 0.007 0.000 1.149 228 L CA 0.882 55.726 54.840 0.007 0.000 0.872 228 L CB -1.350 40.712 42.059 0.005 0.000 0.992 228 L HN 0.533 nan 8.230 nan 0.000 0.447 229 S N -0.576 115.128 115.700 0.008 0.000 2.605 229 S HA 0.579 5.048 4.470 -0.000 0.000 0.308 229 S C -0.188 174.417 174.600 0.009 0.000 1.113 229 S CA -0.859 57.345 58.200 0.007 0.000 1.049 229 S CB 2.069 65.273 63.200 0.007 0.000 1.001 229 S HN -0.034 nan 8.310 nan 0.000 0.480 236 S N 0.248 115.952 115.700 0.007 0.000 2.569 236 S HA 0.634 5.104 4.470 -0.000 0.000 0.280 236 S C -1.325 173.274 174.600 -0.002 0.000 1.111 236 S CA -0.600 57.602 58.200 0.003 0.000 0.887 236 S CB 0.932 64.132 63.200 -0.001 0.000 1.095 236 S HN 0.289 nan 8.310 nan 0.000 0.476 237 L N 3.303 124.523 121.223 -0.006 0.000 2.418 237 L HA 0.395 4.735 4.340 -0.000 0.000 0.265 237 L C 1.125 177.986 176.870 -0.015 0.000 1.143 237 L CA -0.708 54.127 54.840 -0.009 0.000 0.809 237 L CB 0.553 42.607 42.059 -0.009 0.000 1.124 237 L HN 0.729 nan 8.230 nan 0.000 0.456 238 N N 1.122 119.814 118.700 -0.015 0.000 2.353 238 N HA -0.102 4.638 4.740 -0.000 0.000 0.248 238 N C 0.836 176.330 175.510 -0.026 0.000 1.240 238 N CA 0.193 53.232 53.050 -0.019 0.000 0.862 238 N CB 1.310 39.787 38.487 -0.016 0.000 1.086 238 N HN 0.523 nan 8.380 nan 0.000 0.453 239 V N 4.275 124.170 119.914 -0.032 0.000 2.407 239 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 239 V C 2.215 178.286 176.094 -0.039 0.000 1.055 239 V CA 2.536 64.811 62.300 -0.042 0.000 1.049 239 V CB -0.817 30.978 31.823 -0.048 0.000 0.662 239 V HN 0.827 nan 8.190 nan 0.000 0.455 240 A N -0.047 122.754 122.820 -0.031 0.000 1.929 240 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 240 A C 2.120 179.692 177.584 -0.019 0.000 1.176 240 A CA 1.646 53.667 52.037 -0.026 0.000 0.628 240 A CB -0.460 18.526 19.000 -0.023 0.000 0.816 240 A HN 0.491 nan 8.150 nan 0.000 0.444 241 I N 0.152 120.710 120.570 -0.019 0.000 2.179 241 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 241 I C 2.957 179.066 176.117 -0.014 0.000 1.088 241 I CA 1.584 62.876 61.300 -0.013 0.000 1.357 241 I CB -1.561 36.432 38.000 -0.012 0.000 1.051 241 I HN 0.369 nan 8.210 nan 0.000 0.409 242 A N 0.397 123.203 122.820 -0.024 0.000 1.902 242 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 242 A C 2.416 179.977 177.584 -0.039 0.000 1.181 242 A CA 2.407 54.425 52.037 -0.032 0.000 0.623 242 A CB -1.087 17.887 19.000 -0.045 0.000 0.818 242 A HN 0.426 nan 8.150 nan 0.000 0.443 243 T N 0.339 114.867 114.554 -0.044 0.000 2.720 243 T HA -0.054 4.295 4.350 -0.000 0.000 0.268 243 T C 2.215 176.891 174.700 -0.040 0.000 1.037 243 T CA 1.662 63.730 62.100 -0.054 0.000 1.144 243 T CB -0.461 68.378 68.868 -0.048 0.000 0.864 243 T HN 0.612 nan 8.240 nan 0.000 0.444 244 A N 1.006 123.823 122.820 -0.005 0.000 1.902 244 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 244 A C 2.289 179.852 177.584 -0.036 0.000 1.181 244 A CA 1.225 53.279 52.037 0.028 0.000 0.623 244 A CB -0.780 18.255 19.000 0.058 0.000 0.818 244 A HN 0.511 nan 8.150 nan 0.000 0.443 245 I N -0.529 120.031 120.570 -0.017 0.000 2.179 245 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 245 I C 2.441 178.543 176.117 -0.024 0.000 1.088 245 I CA 1.236 62.533 61.300 -0.004 0.000 1.357 245 I CB -0.331 37.678 38.000 0.015 0.000 1.051 245 I HN 0.291 nan 8.210 nan 0.000 0.409 246 L N -0.364 120.843 121.223 -0.028 0.000 1.994 246 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 246 L C 2.748 179.648 176.870 0.049 0.000 1.071 246 L CA 1.422 56.282 54.840 0.033 0.000 0.745 246 L CB -0.662 41.413 42.059 0.026 0.000 0.892 246 L HN 0.380 nan 8.230 nan 0.000 0.431 247 C N -0.466 118.762 119.300 -0.120 0.000 2.413 247 C HA -0.190 4.270 4.460 -0.000 0.000 0.276 247 C C 3.301 178.008 174.990 -0.471 0.000 1.248 247 C CA 1.231 60.111 59.018 -0.230 0.000 1.742 247 C CB -1.084 26.485 27.740 -0.285 0.000 2.017 247 C HN 0.732 nan 8.230 nan 0.000 0.481 248 S N 1.140 116.422 115.700 -0.696 0.000 2.382 248 S HA -0.218 4.252 4.470 -0.000 0.000 0.228 248 S C 1.668 176.196 174.600 -0.120 0.000 1.027 248 S CA 1.884 59.722 58.200 -0.604 0.000 0.991 248 S CB -0.475 62.582 63.200 -0.239 0.000 0.823 248 S HN 0.623 nan 8.310 nan 0.000 0.469 249 E N 0.867 121.062 120.200 -0.007 0.000 2.072 249 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 249 E C 1.732 178.385 176.600 0.088 0.000 0.985 249 E CA 1.119 57.559 56.400 0.067 0.000 0.801 249 E CB -0.609 29.142 29.700 0.085 0.000 0.750 249 E HN 0.686 nan 8.360 nan 0.000 0.452 250 W N 0.976 122.243 121.300 -0.056 0.000 2.335 250 W HA -0.188 4.472 4.660 -0.001 0.000 0.311 250 W C 2.315 178.945 176.519 0.184 0.000 1.213 250 W CA 1.935 59.283 57.345 0.005 0.000 1.274 250 W CB -0.332 29.080 29.460 -0.081 0.000 1.148 250 W HN 0.146 nan 8.180 nan 0.000 0.498 251 R N 0.952 121.719 120.500 0.444 0.000 2.090 251 R HA -0.126 4.214 4.340 -0.000 0.000 0.228 251 R C 2.361 178.747 176.300 0.142 0.000 1.110 251 R CA 1.686 57.934 56.100 0.245 0.000 0.973 251 R CB -1.110 29.237 30.300 0.079 0.000 0.869 251 R HN 0.012 nan 8.270 nan 0.000 0.440 252 R N 0.294 120.862 120.500 0.113 0.000 2.103 252 R HA -0.093 4.247 4.340 -0.000 0.000 0.242 252 R C 1.544 177.879 176.300 0.057 0.000 1.142 252 R CA 1.847 57.995 56.100 0.079 0.000 0.960 252 R CB -0.100 30.237 30.300 0.062 0.000 0.858 252 R HN 0.204 nan 8.270 nan 0.000 0.439 253 R N 0.135 120.665 120.500 0.050 0.000 2.313 253 R HA 0.120 4.460 4.340 -0.000 0.000 0.199 253 R C 0.323 176.647 176.300 0.040 0.000 0.958 253 R CA -0.052 56.058 56.100 0.016 0.000 1.047 253 R CB 0.409 30.679 30.300 -0.049 0.000 0.955 253 R HN 0.106 nan 8.270 nan 0.000 0.481 254 S N 0.000 115.752 115.700 0.087 0.000 2.498 254 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 254 S CA 0.000 58.264 58.200 0.107 0.000 1.107 254 S CB 0.000 63.315 63.200 0.192 0.000 0.593 254 S HN 0.000 nan 8.310 nan 0.000 0.517