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 2pur_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFTGSIVAIV TPMDEKGNVC RASLKKLIDY HVASGTSAIV SVGSTGESAT DATA SEQUENCE LNHDEHADVV MMTLDLADGR IPVIAGTGAN ATAEAISLTQ RFNDSGIVGC DATA SEQUENCE LTVTPYYNRP SQEGLYQHFK AIAEHTDLPQ ILYNVPSRTG CDLLPETVGR DATA SEQUENCE LAKVKNIIGI XEATGNLTRV NQIKELVSDD FVLLSGDDAS ALDFMQLGGH DATA SEQUENCE GVISVTANVA ARDMAQMCKL AAEGHFAEAR VINQRLMPLH NKLFVEPNPI DATA SEQUENCE PVKWACKELG LVATDTLRLP MTPITDSGRE TVRAALKHAG LL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.761 176.300 -0.898 0.000 1.140 1 M CA 0.000 54.936 55.300 -0.606 0.000 0.988 1 M CB 0.000 32.166 32.600 -0.723 0.000 1.302 2 F N 2.006 121.917 119.950 -0.065 0.000 2.811 2 F HA 0.560 5.087 4.527 0.000 0.000 0.342 2 F C 0.693 176.458 175.800 -0.059 0.000 1.203 2 F CA 0.188 58.140 58.000 -0.079 0.000 1.173 2 F CB 0.713 39.647 39.000 -0.109 0.000 1.094 2 F HN 0.551 nan 8.300 nan 0.000 0.510 3 T N -3.044 111.545 114.554 0.057 0.000 2.812 3 T HA 0.828 5.178 4.350 0.000 0.000 0.294 3 T C 0.331 175.053 174.700 0.036 0.000 1.159 3 T CA -0.381 61.763 62.100 0.073 0.000 1.008 3 T CB 1.762 70.675 68.868 0.075 0.000 1.289 3 T HN 0.794 nan 8.240 nan 0.000 0.514 4 G N 0.824 109.658 108.800 0.058 0.000 2.553 4 G HA2 -0.064 3.896 3.960 0.000 0.000 0.242 4 G HA3 -0.064 3.896 3.960 0.000 0.000 0.242 4 G C 0.038 174.950 174.900 0.020 0.000 1.277 4 G CA -0.072 45.049 45.100 0.034 0.000 0.910 4 G HN 1.748 nan 8.290 nan 0.000 0.576 5 S N 0.074 115.779 115.700 0.008 0.000 2.416 5 S HA 0.601 5.071 4.470 0.000 0.000 0.287 5 S C 0.328 174.912 174.600 -0.027 0.000 1.139 5 S CA -0.519 57.683 58.200 0.002 0.000 1.058 5 S CB -0.519 62.692 63.200 0.018 0.000 0.967 5 S HN 0.620 nan 8.310 nan 0.000 0.495 6 I N 5.084 125.629 120.570 -0.042 0.000 2.378 6 I HA 0.372 4.542 4.170 0.000 0.000 0.291 6 I C -0.078 175.981 176.117 -0.096 0.000 0.992 6 I CA -0.869 60.384 61.300 -0.078 0.000 1.154 6 I CB 1.870 39.828 38.000 -0.069 0.000 1.315 6 I HN 0.302 nan 8.210 nan 0.000 0.448 7 V N 6.676 126.492 119.914 -0.163 0.000 2.465 7 V HA 0.531 4.651 4.120 0.000 0.000 0.279 7 V C 0.541 176.542 176.094 -0.155 0.000 1.045 7 V CA -0.360 61.833 62.300 -0.179 0.000 0.938 7 V CB 1.470 33.056 31.823 -0.395 0.000 0.986 7 V HN 0.836 nan 8.190 nan 0.000 0.467 8 A N 7.967 130.729 122.820 -0.095 0.000 2.807 8 A HA 0.405 4.725 4.320 0.000 0.000 0.307 8 A C 0.086 177.632 177.584 -0.063 0.000 1.532 8 A CA -0.183 51.804 52.037 -0.083 0.000 1.215 8 A CB -0.476 18.487 19.000 -0.061 0.000 1.127 8 A HN 0.908 nan 8.150 nan 0.000 0.543 9 I N 3.641 124.159 120.570 -0.087 0.000 2.588 9 I HA 0.182 4.352 4.170 0.000 0.000 0.283 9 I C 0.725 176.827 176.117 -0.026 0.000 1.119 9 I CA -0.361 60.907 61.300 -0.054 0.000 1.419 9 I CB 1.181 39.134 38.000 -0.078 0.000 1.394 9 I HN 0.561 nan 8.210 nan 0.000 0.562 10 V N 3.885 123.800 119.914 0.001 0.000 2.999 10 V HA 0.099 4.219 4.120 0.000 0.000 0.307 10 V C 0.315 176.401 176.094 -0.013 0.000 1.084 10 V CA -0.258 62.038 62.300 -0.007 0.000 1.155 10 V CB 0.533 32.355 31.823 -0.001 0.000 0.975 10 V HN 0.780 nan 8.190 nan 0.000 0.490 11 T N 6.471 121.012 114.554 -0.020 0.000 2.891 11 T HA 0.374 4.724 4.350 0.000 0.000 0.315 11 T C -2.314 172.379 174.700 -0.010 0.000 1.054 11 T CA -0.623 61.466 62.100 -0.019 0.000 0.958 11 T CB 0.499 69.350 68.868 -0.029 0.000 1.008 11 T HN 0.820 nan 8.240 nan 0.000 0.521 12 P HA 0.323 nan 4.420 nan 0.000 0.275 12 P C -0.666 176.630 177.300 -0.007 0.000 1.227 12 P CA -0.382 62.712 63.100 -0.010 0.000 0.781 12 P CB 0.761 32.453 31.700 -0.014 0.000 0.906 13 M N 1.709 121.305 119.600 -0.006 0.000 2.591 13 M HA 0.273 4.753 4.480 0.000 0.000 0.306 13 M C 0.396 176.694 176.300 -0.003 0.000 1.190 13 M CA -0.831 54.468 55.300 -0.002 0.000 0.889 13 M CB 1.919 34.520 32.600 0.002 0.000 1.728 13 M HN 0.349 nan 8.290 nan 0.000 0.458 14 D N 0.630 121.030 120.400 -0.001 0.000 2.414 14 D HA 0.048 4.688 4.640 0.000 0.000 0.259 14 D C 0.371 176.672 176.300 0.002 0.000 1.269 14 D CA -0.090 53.909 54.000 -0.001 0.000 1.028 14 D CB 0.431 41.231 40.800 0.000 0.000 1.093 14 D HN 0.666 nan 8.370 nan 0.000 0.545 15 E N -0.936 119.265 120.200 0.002 0.000 2.265 15 E HA -0.145 4.205 4.350 0.000 0.000 0.196 15 E C 1.489 178.092 176.600 0.006 0.000 0.996 15 E CA 0.813 57.216 56.400 0.005 0.000 0.832 15 E CB -0.004 29.699 29.700 0.004 0.000 0.756 15 E HN 0.409 nan 8.360 nan 0.000 0.491 16 K N -0.674 119.730 120.400 0.006 0.000 2.459 16 K HA 0.044 4.364 4.320 0.000 0.000 0.193 16 K C 1.012 177.617 176.600 0.008 0.000 1.030 16 K CA 0.505 56.796 56.287 0.007 0.000 1.026 16 K CB 0.610 33.114 32.500 0.007 0.000 0.809 16 K HN 0.204 nan 8.250 nan 0.000 0.504 17 G N 1.824 110.629 108.800 0.008 0.000 2.132 17 G HA2 -0.191 3.769 3.960 0.000 0.000 0.234 17 G HA3 -0.191 3.769 3.960 0.000 0.000 0.234 17 G C -0.423 174.483 174.900 0.010 0.000 0.989 17 G CA -0.340 44.765 45.100 0.009 0.000 0.676 17 G HN 0.234 nan 8.290 nan 0.000 0.522 18 N N -0.569 118.137 118.700 0.010 0.000 2.443 18 N HA 0.503 5.243 4.740 0.000 0.000 0.293 18 N C 0.222 175.739 175.510 0.011 0.000 1.159 18 N CA -0.397 52.661 53.050 0.013 0.000 0.904 18 N CB 2.134 40.630 38.487 0.015 0.000 1.214 18 N HN 0.224 nan 8.380 nan 0.000 0.513 19 V N 0.796 120.719 119.914 0.014 0.000 2.617 19 V HA -0.050 4.070 4.120 0.000 0.000 0.304 19 V C 0.090 176.189 176.094 0.009 0.000 1.040 19 V CA -0.200 62.107 62.300 0.011 0.000 1.149 19 V CB 0.097 31.930 31.823 0.016 0.000 0.914 19 V HN 0.792 nan 8.190 nan 0.000 0.487 20 C N 8.112 127.414 119.300 0.003 0.000 2.225 20 C HA 0.408 4.868 4.460 0.000 0.000 0.328 20 C C 1.644 176.635 174.990 0.001 0.000 1.187 20 C CA -0.564 58.454 59.018 0.000 0.000 1.665 20 C CB -0.226 27.510 27.740 -0.006 0.000 2.253 20 C HN 1.118 nan 8.230 nan 0.000 0.497 21 R N 3.880 124.383 120.500 0.004 0.000 2.075 21 R HA -0.076 4.264 4.340 0.000 0.000 0.232 21 R C 2.101 178.403 176.300 0.003 0.000 1.126 21 R CA 1.841 57.945 56.100 0.007 0.000 0.963 21 R CB -0.214 30.092 30.300 0.009 0.000 0.858 21 R HN 0.876 nan 8.270 nan 0.000 0.435 22 A N 0.266 123.085 122.820 -0.002 0.000 1.883 22 A HA -0.161 4.159 4.320 0.000 0.000 0.217 22 A C 2.237 179.815 177.584 -0.010 0.000 1.186 22 A CA 2.050 54.083 52.037 -0.006 0.000 0.624 22 A CB -0.576 18.418 19.000 -0.011 0.000 0.822 22 A HN 0.416 nan 8.150 nan 0.000 0.444 23 S N -0.672 115.020 115.700 -0.014 0.000 2.368 23 S HA -0.109 4.361 4.470 0.000 0.000 0.224 23 S C 1.851 176.447 174.600 -0.006 0.000 1.029 23 S CA 1.316 59.504 58.200 -0.020 0.000 0.988 23 S CB -0.414 62.770 63.200 -0.026 0.000 0.838 23 S HN 0.442 nan 8.310 nan 0.000 0.462 24 L N 2.330 123.555 121.223 0.004 0.000 2.042 24 L HA -0.052 4.288 4.340 0.000 0.000 0.210 24 L C 2.204 179.092 176.870 0.029 0.000 1.076 24 L CA 1.850 56.701 54.840 0.018 0.000 0.749 24 L CB -0.640 41.427 42.059 0.014 0.000 0.893 24 L HN 0.182 nan 8.230 nan 0.000 0.432 25 K N -0.457 119.955 120.400 0.019 0.000 2.063 25 K HA -0.282 4.038 4.320 0.000 0.000 0.208 25 K C 2.323 178.940 176.600 0.028 0.000 1.048 25 K CA 1.950 58.250 56.287 0.022 0.000 0.928 25 K CB -0.149 32.358 32.500 0.012 0.000 0.713 25 K HN 0.306 nan 8.250 nan 0.000 0.442 26 K N 0.720 121.129 120.400 0.014 0.000 2.026 26 K HA -0.118 4.202 4.320 0.000 0.000 0.208 26 K C 2.188 178.810 176.600 0.037 0.000 1.048 26 K CA 1.303 57.594 56.287 0.007 0.000 0.929 26 K CB -0.103 32.379 32.500 -0.030 0.000 0.713 26 K HN 0.138 nan 8.250 nan 0.000 0.439 27 L N 0.733 121.985 121.223 0.048 0.000 1.989 27 L HA -0.234 4.106 4.340 0.000 0.000 0.211 27 L C 2.456 179.474 176.870 0.246 0.000 1.071 27 L CA 1.444 56.365 54.840 0.135 0.000 0.749 27 L CB -0.472 41.671 42.059 0.140 0.000 0.890 27 L HN 0.251 nan 8.230 nan 0.000 0.431 28 I N -0.399 120.274 120.570 0.171 0.000 2.252 28 I HA -0.278 3.892 4.170 0.000 0.000 0.245 28 I C 2.128 178.315 176.117 0.116 0.000 1.102 28 I CA 1.102 62.496 61.300 0.156 0.000 1.385 28 I CB -0.411 37.636 38.000 0.077 0.000 1.064 28 I HN 0.246 nan 8.210 nan 0.000 0.414 29 D N 0.163 120.613 120.400 0.084 0.000 2.123 29 D HA -0.251 4.389 4.640 0.000 0.000 0.196 29 D C 1.920 178.255 176.300 0.058 0.000 0.992 29 D CA 1.367 55.400 54.000 0.056 0.000 0.833 29 D CB -0.400 40.426 40.800 0.043 0.000 0.954 29 D HN 0.373 nan 8.370 nan 0.000 0.455 30 Y N 1.340 121.593 120.300 -0.078 0.000 2.128 30 Y HA -0.265 4.285 4.550 0.000 0.000 0.284 30 Y C 2.353 178.121 175.900 -0.219 0.000 1.154 30 Y CA 1.797 59.796 58.100 -0.169 0.000 1.149 30 Y CB -0.393 37.919 38.460 -0.246 0.000 0.976 30 Y HN 0.150 nan 8.280 nan 0.000 0.505 31 H N -1.214 117.775 119.070 -0.135 0.000 2.389 31 H HA -0.099 4.457 4.556 0.000 0.000 0.299 31 H C 2.522 177.750 175.328 -0.167 0.000 1.081 31 H CA 1.677 57.591 56.048 -0.224 0.000 1.345 31 H CB -0.480 29.227 29.762 -0.093 0.000 1.393 31 H HN 0.338 nan 8.280 nan 0.000 0.520 32 V N 1.186 121.101 119.914 0.002 0.000 2.295 32 V HA -0.231 3.889 4.120 0.000 0.000 0.246 32 V C 2.816 178.875 176.094 -0.060 0.000 1.049 32 V CA 1.596 63.883 62.300 -0.022 0.000 1.024 32 V CB -0.981 30.838 31.823 -0.007 0.000 0.648 32 V HN 0.448 nan 8.190 nan 0.000 0.447 33 A N -0.860 121.912 122.820 -0.080 0.000 1.972 33 A HA -0.177 4.143 4.320 0.000 0.000 0.219 33 A C 2.378 179.884 177.584 -0.129 0.000 1.169 33 A CA 2.137 54.123 52.037 -0.084 0.000 0.635 33 A CB -0.457 18.508 19.000 -0.059 0.000 0.810 33 A HN 0.502 nan 8.150 nan 0.000 0.446 34 S N -2.058 113.507 115.700 -0.225 0.000 2.528 34 S HA 0.343 4.813 4.470 0.000 0.000 0.219 34 S C 1.414 175.928 174.600 -0.143 0.000 0.985 34 S CA 0.827 58.873 58.200 -0.258 0.000 0.914 34 S CB 0.125 63.001 63.200 -0.541 0.000 0.776 34 S HN 1.598 nan 8.310 nan 0.000 0.526 35 G N 1.891 110.631 108.800 -0.100 0.000 2.143 35 G HA2 -0.251 3.709 3.960 0.000 0.000 0.249 35 G HA3 -0.251 3.709 3.960 0.000 0.000 0.249 35 G C 0.140 175.014 174.900 -0.044 0.000 0.981 35 G CA 0.246 45.310 45.100 -0.060 0.000 0.665 35 G HN 0.451 nan 8.290 nan 0.000 0.528 36 T N 1.093 115.627 114.554 -0.033 0.000 2.933 36 T HA 0.322 4.672 4.350 0.000 0.000 0.306 36 T C 1.691 176.367 174.700 -0.040 0.000 1.045 36 T CA 0.735 62.831 62.100 -0.006 0.000 1.143 36 T CB 1.283 70.198 68.868 0.079 0.000 1.003 36 T HN 0.255 nan 8.240 nan 0.000 0.540 37 S N 1.579 117.247 115.700 -0.053 0.000 2.395 37 S HA 0.322 4.792 4.470 0.000 0.000 0.225 37 S C 0.910 175.447 174.600 -0.106 0.000 1.027 37 S CA 0.580 58.737 58.200 -0.072 0.000 0.965 37 S CB 0.048 63.210 63.200 -0.063 0.000 0.812 37 S HN 0.970 nan 8.310 nan 0.000 0.482 38 A N -0.043 122.706 122.820 -0.118 0.000 2.586 38 A HA 0.727 5.047 4.320 0.000 0.000 0.290 38 A C -1.837 175.653 177.584 -0.156 0.000 1.086 38 A CA -0.733 51.219 52.037 -0.142 0.000 0.665 38 A CB 0.702 19.598 19.000 -0.173 0.000 1.279 38 A HN 0.178 nan 8.150 nan 0.000 0.423 39 I N 0.916 121.394 120.570 -0.153 0.000 2.436 39 I HA 0.408 4.578 4.170 0.000 0.000 0.289 39 I C -0.751 175.287 176.117 -0.132 0.000 1.010 39 I CA -0.962 60.235 61.300 -0.171 0.000 1.098 39 I CB 1.981 39.887 38.000 -0.157 0.000 1.266 39 I HN 0.330 nan 8.210 nan 0.000 0.434 40 V N 5.143 124.980 119.914 -0.129 0.000 2.385 40 V HA 0.183 4.303 4.120 0.000 0.000 0.269 40 V C 0.380 176.410 176.094 -0.108 0.000 1.043 40 V CA -0.119 62.117 62.300 -0.107 0.000 0.906 40 V CB 1.316 33.074 31.823 -0.108 0.000 0.995 40 V HN 0.767 nan 8.190 nan 0.000 0.467 41 S N 4.095 119.730 115.700 -0.108 0.000 2.442 41 S HA 0.456 4.926 4.470 0.000 0.000 0.297 41 S C 0.178 174.702 174.600 -0.126 0.000 1.131 41 S CA -0.414 57.719 58.200 -0.112 0.000 1.092 41 S CB 0.845 63.974 63.200 -0.118 0.000 0.998 41 S HN 1.120 nan 8.310 nan 0.000 0.478 42 V N 3.792 123.615 119.914 -0.151 0.000 5.767 42 V HA -0.202 3.918 4.120 0.000 0.000 0.311 42 V C 1.136 177.136 176.094 -0.157 0.000 0.532 42 V CA 1.000 63.148 62.300 -0.253 0.000 0.659 42 V CB -2.688 28.756 31.823 -0.632 0.000 0.353 42 V HN 0.971 nan 8.190 nan 0.000 1.082 43 G N 0.269 109.026 108.800 -0.072 0.000 2.504 43 G HA2 0.412 4.372 3.960 0.000 0.000 0.257 43 G HA3 0.412 4.372 3.960 0.000 0.000 0.257 43 G C 1.096 176.012 174.900 0.027 0.000 1.451 43 G CA 0.355 45.454 45.100 -0.001 0.000 1.059 43 G HN 0.495 nan 8.290 nan 0.000 0.550 44 S N -0.703 115.055 115.700 0.097 0.000 2.359 44 S HA -0.146 4.325 4.470 0.000 0.000 0.224 44 S C 2.519 177.151 174.600 0.054 0.000 1.035 44 S CA 1.962 60.227 58.200 0.108 0.000 1.018 44 S CB -0.551 62.769 63.200 0.201 0.000 0.876 44 S HN 0.597 nan 8.310 nan 0.000 0.448 45 T N 1.293 115.872 114.554 0.042 0.000 2.881 45 T HA -0.017 4.333 4.350 0.000 0.000 0.270 45 T C 1.715 176.410 174.700 -0.009 0.000 1.068 45 T CA 1.195 63.306 62.100 0.018 0.000 1.131 45 T CB -0.442 68.433 68.868 0.011 0.000 0.871 45 T HN 0.541 nan 8.240 nan 0.000 0.479 46 G N 0.427 109.211 108.800 -0.026 0.000 3.181 46 G HA2 0.182 4.142 3.960 0.000 0.000 0.219 46 G HA3 0.182 4.142 3.960 0.000 0.000 0.219 46 G C 0.132 174.999 174.900 -0.055 0.000 1.182 46 G CA -0.259 44.811 45.100 -0.050 0.000 0.791 46 G HN 0.554 nan 8.290 nan 0.000 0.537 47 E N -0.246 119.935 120.200 -0.031 0.000 2.513 47 E HA -0.277 4.073 4.350 0.000 0.000 0.257 47 E C 1.878 178.457 176.600 -0.034 0.000 1.098 47 E CA 0.266 56.652 56.400 -0.023 0.000 0.752 47 E CB -1.517 28.174 29.700 -0.016 0.000 1.324 47 E HN 0.627 nan 8.360 nan 0.000 0.403 48 S N -0.852 114.818 115.700 -0.050 0.000 2.392 48 S HA -0.295 4.175 4.470 0.000 0.000 0.232 48 S C 2.115 176.742 174.600 0.046 0.000 1.041 48 S CA 1.234 59.419 58.200 -0.025 0.000 1.026 48 S CB -0.185 63.035 63.200 0.033 0.000 0.845 48 S HN 0.552 nan 8.310 nan 0.000 0.465 49 A N 1.767 124.588 122.820 0.001 0.000 1.972 49 A HA -0.014 4.307 4.320 0.000 0.000 0.219 49 A C 2.411 179.997 177.584 0.004 0.000 1.169 49 A CA 1.963 53.985 52.037 -0.025 0.000 0.635 49 A CB -1.121 17.840 19.000 -0.065 0.000 0.810 49 A HN 0.868 nan 8.150 nan 0.000 0.446 50 T N -3.289 111.272 114.554 0.011 0.000 3.085 50 T HA 0.556 4.906 4.350 0.000 0.000 0.264 50 T C 0.173 174.892 174.700 0.031 0.000 1.019 50 T CA -0.355 61.753 62.100 0.014 0.000 0.910 50 T CB -0.266 68.605 68.868 0.004 0.000 1.059 50 T HN 0.147 nan 8.240 nan 0.000 0.542 51 L N 3.363 124.619 121.223 0.055 0.000 2.307 51 L HA 0.513 4.853 4.340 0.000 0.000 0.282 51 L C 0.258 177.211 176.870 0.139 0.000 1.051 51 L CA -1.179 53.713 54.840 0.086 0.000 0.804 51 L CB 1.055 43.162 42.059 0.081 0.000 1.197 51 L HN 0.287 nan 8.230 nan 0.000 0.431 52 N N 0.037 118.807 118.700 0.117 0.000 2.381 52 N HA 0.003 4.743 4.740 0.000 0.000 0.254 52 N C 0.714 176.371 175.510 0.246 0.000 1.264 52 N CA -0.084 53.033 53.050 0.111 0.000 0.942 52 N CB 0.272 38.785 38.487 0.044 0.000 1.190 52 N HN 0.495 nan 8.380 nan 0.000 0.495 53 H N -1.609 117.515 119.070 0.090 0.000 2.421 53 H HA -0.087 4.469 4.556 0.000 0.000 0.298 53 H C 0.447 175.815 175.328 0.066 0.000 1.087 53 H CA 0.955 57.039 56.048 0.061 0.000 1.330 53 H CB 0.262 30.013 29.762 -0.017 0.000 1.388 53 H HN 0.592 nan 8.280 nan 0.000 0.526 54 D N 0.783 121.290 120.400 0.177 0.000 2.097 54 D HA -0.129 4.511 4.640 0.000 0.000 0.195 54 D C 1.920 178.303 176.300 0.140 0.000 0.989 54 D CA 1.057 55.127 54.000 0.115 0.000 0.827 54 D CB -0.155 40.689 40.800 0.073 0.000 0.966 54 D HN 0.539 nan 8.370 nan 0.000 0.456 55 E N -0.289 120.001 120.200 0.149 0.000 2.077 55 E HA -0.189 4.161 4.350 0.000 0.000 0.193 55 E C 2.018 178.736 176.600 0.198 0.000 0.989 55 E CA 0.729 57.213 56.400 0.140 0.000 0.800 55 E CB -0.198 29.566 29.700 0.107 0.000 0.746 55 E HN 0.508 nan 8.360 nan 0.000 0.452 56 H N 0.266 119.416 119.070 0.134 0.000 2.289 56 H HA -0.167 4.390 4.556 0.000 0.000 0.296 56 H C 2.098 177.547 175.328 0.201 0.000 1.091 56 H CA 1.568 57.711 56.048 0.158 0.000 1.274 56 H CB 0.039 29.920 29.762 0.199 0.000 1.364 56 H HN 0.189 nan 8.280 nan 0.000 0.490 57 A N 0.583 123.660 122.820 0.428 0.000 1.902 57 A HA -0.200 4.120 4.320 0.000 0.000 0.217 57 A C 2.025 179.787 177.584 0.297 0.000 1.181 57 A CA 1.885 54.171 52.037 0.415 0.000 0.623 57 A CB -0.444 18.635 19.000 0.131 0.000 0.818 57 A HN 0.557 nan 8.150 nan 0.000 0.443 58 D N -0.351 120.166 120.400 0.194 0.000 2.123 58 D HA -0.105 4.535 4.640 0.000 0.000 0.196 58 D C 2.024 178.393 176.300 0.115 0.000 0.992 58 D CA 1.400 55.478 54.000 0.130 0.000 0.833 58 D CB -0.371 40.486 40.800 0.095 0.000 0.954 58 D HN 0.228 nan 8.370 nan 0.000 0.455 59 V N 0.350 120.335 119.914 0.117 0.000 2.307 59 V HA -0.181 3.939 4.120 0.000 0.000 0.245 59 V C 2.615 178.744 176.094 0.057 0.000 1.045 59 V CA 0.915 63.255 62.300 0.067 0.000 1.024 59 V CB -0.395 31.447 31.823 0.032 0.000 0.651 59 V HN 0.059 nan 8.190 nan 0.000 0.449 60 V N -0.415 119.555 119.914 0.094 0.000 2.287 60 V HA -0.308 3.812 4.120 0.000 0.000 0.248 60 V C 2.524 178.641 176.094 0.037 0.000 1.053 60 V CA 1.968 64.275 62.300 0.010 0.000 1.027 60 V CB -0.627 31.121 31.823 -0.125 0.000 0.646 60 V HN 0.410 nan 8.190 nan 0.000 0.447 61 M N -1.245 118.426 119.600 0.119 0.000 2.175 61 M HA -0.124 4.356 4.480 0.000 0.000 0.264 61 M C 2.120 178.455 176.300 0.058 0.000 1.063 61 M CA 1.709 57.070 55.300 0.102 0.000 1.119 61 M CB -1.158 31.519 32.600 0.129 0.000 1.377 61 M HN 0.391 nan 8.290 nan 0.000 0.415 62 M N -0.387 119.245 119.600 0.053 0.000 2.117 62 M HA -0.179 4.301 4.480 0.000 0.000 0.262 62 M C 1.796 178.108 176.300 0.021 0.000 1.065 62 M CA 1.581 56.902 55.300 0.035 0.000 1.114 62 M CB -0.165 32.455 32.600 0.035 0.000 1.361 62 M HN 0.195 nan 8.290 nan 0.000 0.408 63 T N 1.283 115.845 114.554 0.012 0.000 2.746 63 T HA -0.137 4.213 4.350 0.000 0.000 0.267 63 T C 1.594 176.289 174.700 -0.007 0.000 1.039 63 T CA 1.306 63.404 62.100 -0.003 0.000 1.142 63 T CB -0.289 68.565 68.868 -0.023 0.000 0.866 63 T HN 0.279 nan 8.240 nan 0.000 0.444 64 L N 1.628 122.847 121.223 -0.006 0.000 2.017 64 L HA -0.039 4.301 4.340 0.000 0.000 0.208 64 L C 2.137 179.009 176.870 0.004 0.000 1.073 64 L CA 1.898 56.734 54.840 -0.006 0.000 0.745 64 L CB -0.918 41.143 42.059 0.004 0.000 0.894 64 L HN 0.206 nan 8.230 nan 0.000 0.432 65 D N -0.975 119.433 120.400 0.014 0.000 2.092 65 D HA -0.242 4.399 4.640 0.000 0.000 0.193 65 D C 2.231 178.537 176.300 0.010 0.000 0.994 65 D CA 1.797 55.806 54.000 0.014 0.000 0.828 65 D CB -0.187 40.625 40.800 0.020 0.000 0.963 65 D HN 0.372 nan 8.370 nan 0.000 0.450 66 L N 0.002 121.232 121.223 0.011 0.000 2.131 66 L HA -0.098 4.242 4.340 0.000 0.000 0.210 66 L C 2.608 179.483 176.870 0.009 0.000 1.092 66 L CA 0.994 55.840 54.840 0.011 0.000 0.759 66 L CB -0.508 41.559 42.059 0.015 0.000 0.903 66 L HN 0.123 nan 8.230 nan 0.000 0.435 67 A N -0.670 122.152 122.820 0.003 0.000 1.940 67 A HA -0.286 4.034 4.320 0.000 0.000 0.219 67 A C 1.241 178.821 177.584 -0.005 0.000 1.176 67 A CA 1.516 53.551 52.037 -0.003 0.000 0.631 67 A CB -0.457 18.533 19.000 -0.017 0.000 0.814 67 A HN 0.555 nan 8.150 nan 0.000 0.446 68 D N -3.090 117.308 120.400 -0.004 0.000 2.708 68 D HA -0.128 4.512 4.640 0.000 0.000 0.236 68 D C 0.914 177.209 176.300 -0.008 0.000 1.146 68 D CA 1.905 55.904 54.000 -0.003 0.000 0.662 68 D CB -1.613 39.187 40.800 -0.000 0.000 1.059 68 D HN 1.498 nan 8.370 nan 0.000 0.428 69 G N -0.435 108.356 108.800 -0.014 0.000 2.189 69 G HA2 -0.438 3.522 3.960 0.000 0.000 0.267 69 G HA3 -0.438 3.522 3.960 0.000 0.000 0.267 69 G C 1.182 176.067 174.900 -0.025 0.000 0.975 69 G CA 0.744 45.832 45.100 -0.020 0.000 0.644 69 G HN 0.582 nan 8.290 nan 0.000 0.537 70 R N -0.689 119.798 120.500 -0.022 0.000 2.240 70 R HA 0.513 4.853 4.340 0.000 0.000 0.203 70 R C 0.993 177.273 176.300 -0.034 0.000 1.011 70 R CA 1.061 57.147 56.100 -0.024 0.000 1.007 70 R CB 0.610 30.901 30.300 -0.015 0.000 0.911 70 R HN 0.571 nan 8.270 nan 0.000 0.468 71 I N 0.858 121.403 120.570 -0.041 0.000 2.710 71 I HA 0.292 4.462 4.170 0.000 0.000 0.290 71 I C -2.855 173.217 176.117 -0.076 0.000 1.318 71 I CA -2.687 58.579 61.300 -0.057 0.000 1.045 71 I CB 2.531 40.505 38.000 -0.042 0.000 1.307 71 I HN -0.173 nan 8.210 nan 0.000 0.424 72 P HA 0.273 nan 4.420 nan 0.000 0.271 72 P C -1.325 175.900 177.300 -0.125 0.000 1.218 72 P CA -0.256 62.765 63.100 -0.132 0.000 0.780 72 P CB 0.969 32.545 31.700 -0.208 0.000 0.901 73 V N 4.026 123.875 119.914 -0.108 0.000 2.487 73 V HA 0.387 4.507 4.120 0.000 0.000 0.298 73 V C 0.116 176.156 176.094 -0.090 0.000 1.028 73 V CA -0.449 61.792 62.300 -0.099 0.000 0.860 73 V CB 1.471 33.243 31.823 -0.085 0.000 0.991 73 V HN 0.392 nan 8.190 nan 0.000 0.427 74 I N 3.893 124.414 120.570 -0.082 0.000 2.354 74 I HA 0.676 4.846 4.170 0.000 0.000 0.292 74 I C 0.543 176.600 176.117 -0.100 0.000 0.989 74 I CA -0.453 60.823 61.300 -0.039 0.000 1.188 74 I CB 1.811 39.825 38.000 0.023 0.000 1.342 74 I HN 0.686 nan 8.210 nan 0.000 0.457 75 A N 4.834 127.563 122.820 -0.152 0.000 2.301 75 A HA 0.638 4.958 4.320 0.000 0.000 0.298 75 A C 0.502 178.041 177.584 -0.074 0.000 1.185 75 A CA -0.435 51.444 52.037 -0.262 0.000 0.830 75 A CB 0.437 19.020 19.000 -0.695 0.000 1.112 75 A HN 0.853 nan 8.150 nan 0.000 0.508 76 G N 1.133 109.941 108.800 0.014 0.000 2.340 76 G HA2 0.399 4.359 3.960 0.000 0.000 0.245 76 G HA3 0.399 4.359 3.960 0.000 0.000 0.245 76 G C 0.659 175.724 174.900 0.275 0.000 1.294 76 G CA 0.602 45.792 45.100 0.150 0.000 0.896 76 G HN 1.279 nan 8.290 nan 0.000 0.522 77 T N -0.335 114.360 114.554 0.234 0.000 3.209 77 T HA 0.365 4.715 4.350 0.000 0.000 0.295 77 T C 0.989 175.814 174.700 0.208 0.000 0.977 77 T CA 0.221 62.438 62.100 0.196 0.000 0.922 77 T CB 0.384 69.358 68.868 0.176 0.000 1.152 77 T HN 0.754 nan 8.240 nan 0.000 0.527 78 G N 0.876 109.853 108.800 0.295 0.000 2.491 78 G HA2 0.573 4.533 3.960 0.000 0.000 0.242 78 G HA3 0.573 4.533 3.960 0.000 0.000 0.242 78 G C -0.278 174.837 174.900 0.358 0.000 1.266 78 G CA -0.024 45.284 45.100 0.348 0.000 0.844 78 G HN 0.933 nan 8.290 nan 0.000 0.571 79 A N 1.758 124.780 122.820 0.338 0.000 2.589 79 A HA 0.567 4.887 4.320 0.000 0.000 0.296 79 A C 0.508 178.095 177.584 0.004 0.000 1.062 79 A CA -0.485 51.726 52.037 0.289 0.000 0.686 79 A CB 1.256 20.403 19.000 0.244 0.000 1.282 79 A HN 0.754 nan 8.150 nan 0.000 0.404 80 N N 0.656 119.133 118.700 -0.373 0.000 2.412 80 N HA 0.237 4.977 4.740 0.000 0.000 0.184 80 N C 0.334 175.673 175.510 -0.284 0.000 1.101 80 N CA 0.842 53.510 53.050 -0.637 0.000 0.881 80 N CB 0.231 38.029 38.487 -1.149 0.000 0.969 80 N HN 0.926 nan 8.380 nan 0.000 0.459 81 A N -0.113 122.654 122.820 -0.089 0.000 2.288 81 A HA 0.534 4.855 4.320 0.000 0.000 0.320 81 A C 0.946 178.574 177.584 0.073 0.000 1.217 81 A CA -0.585 51.443 52.037 -0.015 0.000 0.840 81 A CB 0.705 19.700 19.000 -0.008 0.000 1.179 81 A HN 0.154 nan 8.150 nan 0.000 0.504 82 T N 2.233 116.842 114.554 0.092 0.000 2.746 82 T HA -0.148 4.202 4.350 0.000 0.000 0.267 82 T C 2.257 176.901 174.700 -0.093 0.000 1.039 82 T CA 2.056 64.166 62.100 0.018 0.000 1.142 82 T CB -0.241 68.632 68.868 0.007 0.000 0.866 82 T HN 0.907 nan 8.240 nan 0.000 0.444 83 A N 1.838 124.620 122.820 -0.064 0.000 1.908 83 A HA -0.174 4.146 4.320 0.000 0.000 0.218 83 A C 2.343 179.897 177.584 -0.052 0.000 1.181 83 A CA 1.417 53.407 52.037 -0.080 0.000 0.627 83 A CB -0.389 18.582 19.000 -0.048 0.000 0.818 83 A HN 0.340 nan 8.150 nan 0.000 0.445 84 E N -0.189 120.016 120.200 0.008 0.000 2.072 84 E HA -0.067 4.284 4.350 0.000 0.000 0.190 84 E C 2.386 179.020 176.600 0.057 0.000 0.982 84 E CA 1.140 57.592 56.400 0.086 0.000 0.803 84 E CB -0.699 29.095 29.700 0.157 0.000 0.755 84 E HN 0.572 nan 8.360 nan 0.000 0.453 85 A N 1.404 124.237 122.820 0.022 0.000 1.883 85 A HA -0.178 4.142 4.320 0.000 0.000 0.217 85 A C 2.357 179.887 177.584 -0.090 0.000 1.186 85 A CA 1.292 53.315 52.037 -0.022 0.000 0.624 85 A CB -0.729 18.224 19.000 -0.079 0.000 0.822 85 A HN 0.176 nan 8.150 nan 0.000 0.444 86 I N -0.775 119.705 120.570 -0.150 0.000 2.179 86 I HA -0.232 3.938 4.170 0.000 0.000 0.242 86 I C 2.887 178.925 176.117 -0.132 0.000 1.088 86 I CA 1.592 62.778 61.300 -0.190 0.000 1.357 86 I CB -0.259 37.520 38.000 -0.370 0.000 1.051 86 I HN 0.441 nan 8.210 nan 0.000 0.409 87 S N 0.879 116.513 115.700 -0.111 0.000 2.368 87 S HA -0.203 4.267 4.470 0.000 0.000 0.225 87 S C 2.030 176.529 174.600 -0.168 0.000 1.030 87 S CA 1.444 59.586 58.200 -0.098 0.000 0.999 87 S CB -0.344 62.834 63.200 -0.038 0.000 0.844 87 S HN 0.325 nan 8.310 nan 0.000 0.459 88 L N 1.649 122.743 121.223 -0.215 0.000 2.027 88 L HA 0.003 4.343 4.340 0.000 0.000 0.206 88 L C 2.436 179.140 176.870 -0.276 0.000 1.074 88 L CA 2.426 57.038 54.840 -0.380 0.000 0.745 88 L CB -1.503 40.241 42.059 -0.526 0.000 0.898 88 L HN 0.295 nan 8.230 nan 0.000 0.433 89 T N -0.710 113.788 114.554 -0.092 0.000 2.720 89 T HA -0.243 4.107 4.350 0.000 0.000 0.268 89 T C 1.823 176.497 174.700 -0.043 0.000 1.037 89 T CA 1.769 63.892 62.100 0.039 0.000 1.144 89 T CB -0.231 68.666 68.868 0.048 0.000 0.864 89 T HN 0.472 nan 8.240 nan 0.000 0.444 90 Q N 0.366 120.101 119.800 -0.110 0.000 2.226 90 Q HA -0.028 4.312 4.340 0.000 0.000 0.204 90 Q C 2.532 178.410 176.000 -0.202 0.000 0.975 90 Q CA 0.914 56.656 55.803 -0.102 0.000 0.866 90 Q CB -0.140 28.554 28.738 -0.073 0.000 0.915 90 Q HN 0.477 nan 8.270 nan 0.000 0.440 91 R N -0.412 119.835 120.500 -0.421 0.000 2.159 91 R HA -0.142 4.198 4.340 0.000 0.000 0.237 91 R C 1.056 176.985 176.300 -0.619 0.000 1.131 91 R CA 1.124 56.845 56.100 -0.632 0.000 0.982 91 R CB -0.052 29.640 30.300 -1.013 0.000 0.868 91 R HN 0.241 nan 8.270 nan 0.000 0.453 92 F N 0.060 119.997 119.950 -0.021 0.000 2.695 92 F HA 0.197 4.724 4.527 0.000 0.000 0.303 92 F C 0.299 176.102 175.800 0.006 0.000 1.091 92 F CA -0.993 57.006 58.000 -0.003 0.000 1.300 92 F CB -0.313 38.688 39.000 0.001 0.000 1.071 92 F HN -0.233 nan 8.300 nan 0.000 0.578 93 N N 1.295 120.047 118.700 0.087 0.000 2.458 93 N HA 0.182 4.922 4.740 0.000 0.000 0.258 93 N C 0.656 176.203 175.510 0.062 0.000 1.219 93 N CA 1.180 54.272 53.050 0.070 0.000 0.902 93 N CB -0.223 38.285 38.487 0.034 0.000 1.076 93 N HN 0.421 nan 8.380 nan 0.000 0.455 94 D N -0.643 119.794 120.400 0.062 0.000 2.686 94 D HA -0.191 4.449 4.640 0.000 0.000 0.235 94 D C 0.839 177.175 176.300 0.060 0.000 1.160 94 D CA 1.277 55.307 54.000 0.050 0.000 0.645 94 D CB -1.952 nan 40.800 nan 0.000 1.039 94 D HN 0.549 nan 8.370 nan 0.000 0.423 95 S N -2.824 112.927 115.700 0.085 0.000 2.524 95 S HA 0.530 5.001 4.470 0.000 0.000 0.222 95 S C 2.285 176.928 174.600 0.072 0.000 1.040 95 S CA 1.267 59.526 58.200 0.099 0.000 0.915 95 S CB 1.006 64.315 63.200 0.181 0.000 0.831 95 S HN 2.312 nan 8.310 nan 0.000 0.492 96 G N 1.328 110.161 108.800 0.056 0.000 2.278 96 G HA2 -0.147 3.814 3.960 0.000 0.000 0.210 96 G HA3 -0.147 3.814 3.960 0.000 0.000 0.210 96 G C 0.028 174.938 174.900 0.018 0.000 1.000 96 G CA -0.129 44.990 45.100 0.031 0.000 0.635 96 G HN 0.425 nan 8.290 nan 0.000 0.495 97 I N 2.501 123.087 120.570 0.027 0.000 2.815 97 I HA 0.110 4.280 4.170 0.000 0.000 0.291 97 I C 2.281 178.413 176.117 0.025 0.000 1.209 97 I CA 0.997 62.296 61.300 -0.002 0.000 1.431 97 I CB 1.155 39.140 38.000 -0.025 0.000 1.351 97 I HN 0.422 nan 8.210 nan 0.000 0.585 98 V N 2.934 122.857 119.914 0.015 0.000 3.506 98 V HA 0.512 4.632 4.120 0.000 0.000 0.263 98 V C 0.728 176.961 176.094 0.232 0.000 1.203 98 V CA 0.899 63.234 62.300 0.059 0.000 1.133 98 V CB -0.160 31.615 31.823 -0.081 0.000 0.802 98 V HN 0.932 nan 8.190 nan 0.000 0.459 99 G N -1.782 107.138 108.800 0.199 0.000 2.349 99 G HA2 0.456 4.417 3.960 0.000 0.000 0.294 99 G HA3 0.456 4.417 3.960 0.000 0.000 0.294 99 G C -1.674 173.290 174.900 0.107 0.000 1.380 99 G CA 0.043 45.269 45.100 0.211 0.000 0.811 99 G HN 0.279 nan 8.290 nan 0.000 0.519 100 C N -0.499 118.837 119.300 0.061 0.000 2.563 100 C HA 0.760 5.221 4.460 0.000 0.000 0.314 100 C C -0.340 174.673 174.990 0.039 0.000 1.199 100 C CA -0.627 58.421 59.018 0.050 0.000 1.564 100 C CB 0.907 28.695 27.740 0.080 0.000 2.173 100 C HN 0.780 nan 8.230 nan 0.000 0.485 101 L N 2.725 123.982 121.223 0.056 0.000 2.276 101 L HA 0.623 4.963 4.340 0.000 0.000 0.286 101 L C 0.134 177.117 176.870 0.188 0.000 1.024 101 L CA 0.626 55.508 54.840 0.069 0.000 0.826 101 L CB 1.065 43.123 42.059 -0.002 0.000 1.211 101 L HN 0.814 nan 8.230 nan 0.000 0.422 102 T N 4.736 119.442 114.554 0.253 0.000 2.847 102 T HA 0.436 4.786 4.350 0.000 0.000 0.291 102 T C -0.889 174.136 174.700 0.542 0.000 0.998 102 T CA -0.373 61.961 62.100 0.390 0.000 0.967 102 T CB 0.897 70.003 68.868 0.397 0.000 0.954 102 T HN 0.421 nan 8.240 nan 0.000 0.441 103 V N 6.228 126.447 119.914 0.508 0.000 2.732 103 V HA 0.546 4.666 4.120 0.000 0.000 0.297 103 V C 0.939 177.283 176.094 0.416 0.000 1.060 103 V CA -0.181 62.337 62.300 0.363 0.000 1.038 103 V CB 1.359 33.263 31.823 0.136 0.000 1.003 103 V HN 1.128 nan 8.190 nan 0.000 0.481 104 T N 5.533 120.302 114.554 0.358 0.000 2.934 104 T HA 0.165 4.515 4.350 0.000 0.000 0.306 104 T C -2.510 172.172 174.700 -0.030 0.000 1.042 104 T CA -0.864 61.366 62.100 0.216 0.000 1.145 104 T CB 0.383 69.346 68.868 0.158 0.000 0.982 104 T HN 0.615 nan 8.240 nan 0.000 0.544 105 P HA 0.072 nan 4.420 nan 0.000 0.261 105 P C -0.622 176.518 177.300 -0.265 0.000 1.173 105 P CA 0.100 62.918 63.100 -0.471 0.000 0.760 105 P CB -0.132 31.185 31.700 -0.638 0.000 0.783 106 Y N 1.947 122.228 120.300 -0.031 0.000 2.376 106 Y HA 0.434 4.984 4.550 0.000 0.000 0.325 106 Y C 1.407 177.382 175.900 0.125 0.000 1.199 106 Y CA -1.169 56.949 58.100 0.030 0.000 1.206 106 Y CB 0.281 38.768 38.460 0.045 0.000 1.229 106 Y HN 0.538 nan 8.280 nan 0.000 0.480 107 Y N 1.154 121.513 120.300 0.098 0.000 2.786 107 Y HA -0.450 4.100 4.550 0.000 0.000 0.482 107 Y C 1.245 177.132 175.900 -0.022 0.000 1.231 107 Y CA 2.363 60.496 58.100 0.054 0.000 2.675 107 Y CB -1.475 37.050 38.460 0.108 0.000 0.944 107 Y HN 0.819 nan 8.280 nan 0.000 0.535 108 N N 1.509 120.181 118.700 -0.047 0.000 2.398 108 N HA 0.077 4.817 4.740 0.000 0.000 0.188 108 N C -0.034 175.392 175.510 -0.139 0.000 1.122 108 N CA 0.922 53.896 53.050 -0.127 0.000 0.866 108 N CB -0.315 38.134 38.487 -0.063 0.000 0.970 108 N HN 0.582 nan 8.380 nan 0.000 0.462 109 R N 0.188 120.615 120.500 -0.123 0.000 3.188 109 R HA -0.100 4.240 4.340 0.000 0.000 0.247 109 R C -2.036 174.212 176.300 -0.087 0.000 0.918 109 R CA 0.351 56.393 56.100 -0.097 0.000 0.629 109 R CB -1.870 28.371 30.300 -0.099 0.000 1.087 109 R HN 0.475 nan 8.270 nan 0.000 0.462 110 P HA 0.024 nan 4.420 nan 0.000 0.272 110 P C 0.324 177.598 177.300 -0.044 0.000 1.240 110 P CA -0.231 62.818 63.100 -0.084 0.000 0.791 110 P CB 0.683 32.306 31.700 -0.128 0.000 0.978 111 S N 0.660 116.346 115.700 -0.024 0.000 2.617 111 S HA 0.034 4.504 4.470 0.000 0.000 0.259 111 S C 1.357 175.972 174.600 0.026 0.000 1.301 111 S CA -0.460 57.739 58.200 -0.001 0.000 0.984 111 S CB 0.278 63.480 63.200 0.003 0.000 0.954 111 S HN 0.393 nan 8.310 nan 0.000 0.572 112 Q N 0.383 120.206 119.800 0.038 0.000 2.124 112 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 112 Q C 2.031 178.096 176.000 0.107 0.000 0.977 112 Q CA 1.904 57.750 55.803 0.071 0.000 0.850 112 Q CB -0.712 28.056 28.738 0.049 0.000 0.901 112 Q HN 0.939 nan 8.270 nan 0.000 0.429 113 E N 0.307 120.554 120.200 0.078 0.000 2.077 113 E HA -0.122 4.228 4.350 0.000 0.000 0.193 113 E C 1.963 178.653 176.600 0.150 0.000 0.989 113 E CA 1.573 58.041 56.400 0.114 0.000 0.800 113 E CB -0.694 29.044 29.700 0.063 0.000 0.746 113 E HN 0.364 nan 8.360 nan 0.000 0.452 114 G N 0.706 109.553 108.800 0.079 0.000 2.418 114 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 114 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 114 G C 1.620 176.545 174.900 0.041 0.000 1.158 114 G CA 0.952 46.077 45.100 0.041 0.000 0.771 114 G HN 0.300 nan 8.290 nan 0.000 0.545 115 L N -0.961 120.298 121.223 0.061 0.000 2.012 115 L HA -0.122 4.218 4.340 0.000 0.000 0.210 115 L C 2.577 179.597 176.870 0.250 0.000 1.073 115 L CA 1.536 56.431 54.840 0.093 0.000 0.748 115 L CB -0.610 41.568 42.059 0.198 0.000 0.891 115 L HN 0.296 nan 8.230 nan 0.000 0.431 116 Y N 0.992 121.392 120.300 0.166 0.000 2.081 116 Y HA -0.333 4.217 4.550 0.000 0.000 0.280 116 Y C 2.845 178.832 175.900 0.145 0.000 1.163 116 Y CA 1.775 59.978 58.100 0.173 0.000 1.135 116 Y CB -0.261 38.261 38.460 0.104 0.000 0.970 116 Y HN 0.170 nan 8.280 nan 0.000 0.498 117 Q N -0.819 119.011 119.800 0.049 0.000 2.124 117 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 117 Q C 2.179 178.139 176.000 -0.067 0.000 0.977 117 Q CA 2.036 57.808 55.803 -0.051 0.000 0.850 117 Q CB -0.875 27.896 28.738 0.055 0.000 0.901 117 Q HN 0.726 nan 8.270 nan 0.000 0.429 118 H N -0.044 118.930 119.070 -0.159 0.000 2.270 118 H HA -0.129 4.427 4.556 0.000 0.000 0.299 118 H C 1.600 176.789 175.328 -0.231 0.000 1.077 118 H CA 1.919 57.808 56.048 -0.265 0.000 1.294 118 H CB -0.267 29.219 29.762 -0.459 0.000 1.371 118 H HN 0.116 nan 8.280 nan 0.000 0.491 119 F N 0.858 120.795 119.950 -0.021 0.000 2.186 119 F HA -0.015 4.512 4.527 0.000 0.000 0.299 119 F C 2.651 178.363 175.800 -0.147 0.000 1.090 119 F CA 1.356 59.306 58.000 -0.083 0.000 1.307 119 F CB -0.445 38.573 39.000 0.031 0.000 1.019 119 F HN 0.187 nan 8.300 nan 0.000 0.489 120 K N 0.531 120.888 120.400 -0.072 0.000 2.057 120 K HA -0.166 4.154 4.320 0.000 0.000 0.207 120 K C 2.281 178.838 176.600 -0.072 0.000 1.049 120 K CA 1.301 57.484 56.287 -0.173 0.000 0.931 120 K CB -0.300 31.923 32.500 -0.461 0.000 0.714 120 K HN 0.184 nan 8.250 nan 0.000 0.440 121 A N 1.274 124.047 122.820 -0.077 0.000 1.902 121 A HA -0.131 4.189 4.320 0.000 0.000 0.217 121 A C 2.088 179.706 177.584 0.057 0.000 1.181 121 A CA 1.512 53.551 52.037 0.003 0.000 0.623 121 A CB -0.576 18.385 19.000 -0.065 0.000 0.818 121 A HN 0.347 nan 8.150 nan 0.000 0.443 122 I N -0.114 120.409 120.570 -0.078 0.000 2.163 122 I HA -0.314 3.856 4.170 0.000 0.000 0.243 122 I C 2.987 179.139 176.117 0.059 0.000 1.085 122 I CA 1.221 62.487 61.300 -0.056 0.000 1.347 122 I CB -0.378 37.560 38.000 -0.102 0.000 1.044 122 I HN 0.352 nan 8.210 nan 0.000 0.408 123 A N 0.276 123.130 122.820 0.057 0.000 1.940 123 A HA -0.243 4.077 4.320 0.000 0.000 0.219 123 A C 2.185 179.800 177.584 0.052 0.000 1.176 123 A CA 1.808 53.877 52.037 0.053 0.000 0.631 123 A CB -0.644 18.379 19.000 0.038 0.000 0.814 123 A HN 0.485 nan 8.150 nan 0.000 0.446 124 E N -1.357 118.880 120.200 0.062 0.000 2.268 124 E HA -0.156 4.194 4.350 0.000 0.000 0.195 124 E C 0.744 177.306 176.600 -0.064 0.000 0.995 124 E CA 0.910 57.312 56.400 0.004 0.000 0.836 124 E CB -0.123 29.569 29.700 -0.014 0.000 0.763 124 E HN 0.822 nan 8.360 nan 0.000 0.491 125 H N -1.138 117.918 119.070 -0.023 0.000 2.505 125 H HA 0.215 4.771 4.556 0.000 0.000 0.289 125 H C -0.423 174.898 175.328 -0.011 0.000 1.052 125 H CA 0.332 56.367 56.048 -0.021 0.000 1.156 125 H CB 0.870 30.613 29.762 -0.032 0.000 1.507 125 H HN -0.123 nan 8.280 nan 0.000 0.548 126 T N -1.350 113.251 114.554 0.077 0.000 2.889 126 T HA 0.113 4.463 4.350 0.000 0.000 0.315 126 T C -0.273 174.449 174.700 0.036 0.000 1.291 126 T CA -0.719 61.416 62.100 0.059 0.000 1.028 126 T CB 1.315 70.226 68.868 0.072 0.000 1.235 126 T HN 0.012 nan 8.240 nan 0.000 0.491 127 D N 1.696 122.117 120.400 0.035 0.000 2.350 127 D HA 0.216 4.856 4.640 0.000 0.000 0.213 127 D C 0.732 177.054 176.300 0.037 0.000 1.031 127 D CA 0.243 54.261 54.000 0.029 0.000 0.861 127 D CB 0.194 41.010 40.800 0.027 0.000 0.926 127 D HN 0.427 nan 8.370 nan 0.000 0.520 128 L N 1.944 123.197 121.223 0.050 0.000 2.456 128 L HA 0.155 4.495 4.340 0.000 0.000 0.272 128 L C -2.054 174.832 176.870 0.026 0.000 1.189 128 L CA -1.536 53.338 54.840 0.057 0.000 0.846 128 L CB 0.214 42.321 42.059 0.080 0.000 1.111 128 L HN -0.301 nan 8.230 nan 0.000 0.475 129 P HA -0.013 nan 4.420 nan 0.000 0.265 129 P C -1.174 176.051 177.300 -0.126 0.000 1.193 129 P CA 0.014 63.053 63.100 -0.102 0.000 0.765 129 P CB 0.437 32.025 31.700 -0.188 0.000 0.823 130 Q N 2.865 122.575 119.800 -0.150 0.000 2.322 130 Q HA 0.447 4.787 4.340 0.000 0.000 0.265 130 Q C -0.257 175.615 176.000 -0.213 0.000 0.985 130 Q CA -0.388 55.346 55.803 -0.115 0.000 0.849 130 Q CB 1.734 30.449 28.738 -0.038 0.000 1.274 130 Q HN 0.467 nan 8.270 nan 0.000 0.449 131 I N 3.630 124.087 120.570 -0.189 0.000 2.330 131 I HA 0.252 4.422 4.170 0.000 0.000 0.289 131 I C 0.239 176.292 176.117 -0.107 0.000 1.001 131 I CA -0.583 60.595 61.300 -0.203 0.000 1.193 131 I CB 0.819 38.710 38.000 -0.180 0.000 1.345 131 I HN 0.313 nan 8.210 nan 0.000 0.461 132 L N 6.023 127.152 121.223 -0.157 0.000 2.467 132 L HA 0.127 4.467 4.340 0.000 0.000 0.270 132 L C -0.670 176.234 176.870 0.057 0.000 1.205 132 L CA 0.072 54.785 54.840 -0.212 0.000 0.828 132 L CB 0.115 41.970 42.059 -0.339 0.000 1.101 132 L HN 0.485 nan 8.230 nan 0.000 0.479 133 Y N 2.648 122.938 120.300 -0.016 0.000 2.331 133 Y HA 0.394 4.944 4.550 0.000 0.000 0.326 133 Y C -1.043 174.929 175.900 0.120 0.000 1.020 133 Y CA -1.786 56.352 58.100 0.062 0.000 1.136 133 Y CB 1.373 39.887 38.460 0.091 0.000 1.157 133 Y HN 0.543 nan 8.280 nan 0.000 0.444 134 N N 4.211 123.025 118.700 0.189 0.000 2.407 134 N HA 0.561 5.301 4.740 0.000 0.000 0.277 134 N C -1.878 173.633 175.510 0.003 0.000 0.995 134 N CA -0.275 52.808 53.050 0.055 0.000 0.903 134 N CB 1.720 40.272 38.487 0.107 0.000 1.218 134 N HN 0.465 nan 8.380 nan 0.000 0.487 135 V N 6.911 126.761 119.914 -0.106 0.000 2.811 135 V HA 0.362 4.482 4.120 0.000 0.000 0.266 135 V C -2.089 173.976 176.094 -0.048 0.000 0.872 135 V CA -1.310 60.943 62.300 -0.078 0.000 0.992 135 V CB 1.438 33.159 31.823 -0.170 0.000 1.016 135 V HN 0.596 nan 8.190 nan 0.000 0.496 136 P HA -0.154 nan 4.420 nan 0.000 0.217 136 P C 1.886 179.189 177.300 0.005 0.000 1.148 136 P CA 2.187 65.289 63.100 0.003 0.000 0.828 136 P CB 0.172 31.879 31.700 0.011 0.000 0.783 137 S N -0.837 114.864 115.700 0.002 0.000 2.419 137 S HA -0.133 4.337 4.470 0.000 0.000 0.233 137 S C 1.921 176.530 174.600 0.015 0.000 1.016 137 S CA 0.926 59.130 58.200 0.006 0.000 0.974 137 S CB -0.746 62.452 63.200 -0.002 0.000 0.786 137 S HN 0.160 nan 8.310 nan 0.000 0.492 138 R N 0.552 121.057 120.500 0.010 0.000 2.175 138 R HA 0.096 4.436 4.340 0.000 0.000 0.202 138 R C 2.476 178.801 176.300 0.042 0.000 1.018 138 R CA 1.355 57.465 56.100 0.017 0.000 1.029 138 R CB -0.268 30.031 30.300 -0.003 0.000 0.959 138 R HN 0.736 nan 8.270 nan 0.000 0.480 139 T N -3.809 110.772 114.554 0.045 0.000 3.040 139 T HA 0.173 4.523 4.350 0.000 0.000 0.252 139 T C 1.499 176.249 174.700 0.083 0.000 1.064 139 T CA 0.651 62.813 62.100 0.104 0.000 1.110 139 T CB 0.742 69.653 68.868 0.072 0.000 0.921 139 T HN 0.313 nan 8.240 nan 0.000 0.480 140 G N 1.092 109.917 108.800 0.041 0.000 2.162 140 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 140 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 140 G C 0.349 175.249 174.900 -0.000 0.000 0.976 140 G CA 0.376 45.485 45.100 0.014 0.000 0.655 140 G HN 1.503 nan 8.290 nan 0.000 0.533 141 C N -1.246 118.059 119.300 0.008 0.000 3.171 141 C HA 0.863 5.323 4.460 0.000 0.000 0.308 141 C C -1.016 173.986 174.990 0.020 0.000 1.334 141 C CA -0.686 58.335 59.018 0.005 0.000 1.473 141 C CB 2.371 30.106 27.740 -0.009 0.000 1.866 141 C HN 0.424 nan 8.230 nan 0.000 0.465 142 D N 1.880 122.297 120.400 0.028 0.000 2.473 142 D HA 0.390 5.031 4.640 0.000 0.000 0.253 142 D C -1.038 175.297 176.300 0.060 0.000 1.233 142 D CA -0.158 53.866 54.000 0.040 0.000 0.908 142 D CB 1.487 42.304 40.800 0.029 0.000 1.170 142 D HN 0.747 nan 8.370 nan 0.000 0.558 143 L N 5.200 126.475 121.223 0.087 0.000 2.485 143 L HA 0.327 4.667 4.340 0.000 0.000 0.279 143 L C -0.838 176.083 176.870 0.084 0.000 1.124 143 L CA 0.079 54.987 54.840 0.113 0.000 0.888 143 L CB -0.118 42.036 42.059 0.157 0.000 1.217 143 L HN 0.388 nan 8.230 nan 0.000 0.464 144 L N 7.364 128.628 121.223 0.068 0.000 2.439 144 L HA 0.314 4.654 4.340 0.000 0.000 0.261 144 L C -1.106 175.786 176.870 0.038 0.000 1.153 144 L CA -1.670 53.198 54.840 0.046 0.000 0.808 144 L CB 0.241 42.319 42.059 0.030 0.000 1.126 144 L HN 0.433 nan 8.230 nan 0.000 0.460 145 P HA -0.242 nan 4.420 nan 0.000 0.216 145 P C 1.299 178.590 177.300 -0.014 0.000 1.154 145 P CA 1.247 64.350 63.100 0.005 0.000 0.865 145 P CB 0.191 31.890 31.700 -0.003 0.000 0.789 146 E N -0.973 119.220 120.200 -0.011 0.000 2.085 146 E HA -0.175 4.175 4.350 0.000 0.000 0.194 146 E C 1.470 178.058 176.600 -0.020 0.000 0.994 146 E CA 1.855 58.241 56.400 -0.024 0.000 0.801 146 E CB -0.422 29.265 29.700 -0.022 0.000 0.743 146 E HN 0.165 nan 8.360 nan 0.000 0.453 147 T N 0.490 115.051 114.554 0.013 0.000 2.821 147 T HA -0.087 4.263 4.350 0.000 0.000 0.267 147 T C 1.960 176.700 174.700 0.067 0.000 1.046 147 T CA 1.085 63.217 62.100 0.054 0.000 1.139 147 T CB -0.116 68.815 68.868 0.105 0.000 0.871 147 T HN 0.035 nan 8.240 nan 0.000 0.454 148 V N 1.752 121.683 119.914 0.028 0.000 2.287 148 V HA -0.161 3.959 4.120 0.000 0.000 0.248 148 V C 2.900 178.917 176.094 -0.129 0.000 1.053 148 V CA 2.063 64.350 62.300 -0.022 0.000 1.027 148 V CB -1.471 30.344 31.823 -0.014 0.000 0.646 148 V HN 0.588 nan 8.190 nan 0.000 0.447 149 G N -0.605 108.117 108.800 -0.129 0.000 2.440 149 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 149 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 149 G C 1.726 176.567 174.900 -0.097 0.000 1.154 149 G CA 1.028 46.031 45.100 -0.161 0.000 0.767 149 G HN 0.439 nan 8.290 nan 0.000 0.552 150 R N -0.256 120.223 120.500 -0.035 0.000 2.073 150 R HA 0.066 4.406 4.340 0.000 0.000 0.234 150 R C 2.576 178.969 176.300 0.155 0.000 1.134 150 R CA 1.139 57.248 56.100 0.015 0.000 0.952 150 R CB -0.345 29.919 30.300 -0.059 0.000 0.850 150 R HN 0.391 nan 8.270 nan 0.000 0.433 151 L N -0.064 121.267 121.223 0.180 0.000 2.217 151 L HA -0.047 4.293 4.340 0.000 0.000 0.211 151 L C 2.486 179.405 176.870 0.082 0.000 1.107 151 L CA 0.904 55.854 54.840 0.184 0.000 0.783 151 L CB -0.350 41.800 42.059 0.152 0.000 0.919 151 L HN 0.306 nan 8.230 nan 0.000 0.442 152 A N -0.038 122.752 122.820 -0.050 0.000 2.125 152 A HA -0.187 4.133 4.320 0.000 0.000 0.219 152 A C 2.192 179.774 177.584 -0.003 0.000 1.156 152 A CA 1.256 53.227 52.037 -0.110 0.000 0.671 152 A CB -0.303 18.314 19.000 -0.639 0.000 0.794 152 A HN 0.327 nan 8.150 nan 0.000 0.459 153 K N -0.345 120.063 120.400 0.013 0.000 2.362 153 K HA 0.044 4.364 4.320 0.000 0.000 0.200 153 K C 0.035 176.672 176.600 0.062 0.000 1.046 153 K CA 0.281 56.590 56.287 0.038 0.000 0.952 153 K CB -0.124 32.402 32.500 0.043 0.000 0.753 153 K HN 0.314 nan 8.250 nan 0.000 0.466 154 V N 2.433 122.393 119.914 0.077 0.000 2.572 154 V HA -0.027 4.093 4.120 0.000 0.000 0.291 154 V C 1.477 177.604 176.094 0.055 0.000 1.039 154 V CA 0.067 62.405 62.300 0.062 0.000 1.055 154 V CB 1.310 33.165 31.823 0.053 0.000 0.969 154 V HN 0.197 nan 8.190 nan 0.000 0.482 155 K N 4.324 124.747 120.400 0.039 0.000 2.020 155 K HA -0.196 4.124 4.320 0.000 0.000 0.212 155 K C 1.568 178.184 176.600 0.026 0.000 1.050 155 K CA 2.120 58.426 56.287 0.033 0.000 0.929 155 K CB -0.020 32.493 32.500 0.023 0.000 0.714 155 K HN 0.913 nan 8.250 nan 0.000 0.443 156 N N 0.678 119.387 118.700 0.016 0.000 2.383 156 N HA -0.019 4.721 4.740 0.000 0.000 0.192 156 N C 0.009 175.503 175.510 -0.026 0.000 1.141 156 N CA 0.196 53.241 53.050 -0.008 0.000 0.851 156 N CB -0.061 38.425 38.487 -0.003 0.000 0.976 156 N HN 0.187 nan 8.380 nan 0.000 0.465 157 I N 1.715 122.295 120.570 0.017 0.000 2.291 157 I HA 0.118 4.288 4.170 0.000 0.000 0.292 157 I C 0.580 176.746 176.117 0.081 0.000 1.064 157 I CA -0.572 60.747 61.300 0.031 0.000 1.269 157 I CB 0.641 38.693 38.000 0.086 0.000 1.418 157 I HN -0.001 nan 8.210 nan 0.000 0.485 158 I N 2.273 122.740 120.570 -0.172 0.000 4.240 158 I HA 0.615 4.785 4.170 0.000 0.000 0.331 158 I C 0.574 176.085 176.117 -1.010 0.000 1.381 158 I CA -0.255 60.822 61.300 -0.371 0.000 1.136 158 I CB 0.356 38.135 38.000 -0.368 0.000 1.137 158 I HN 0.429 nan 8.210 nan 0.000 0.411 159 G N 0.366 108.465 108.800 -1.169 0.000 2.495 159 G HA2 0.657 4.617 3.960 0.000 0.000 0.294 159 G HA3 0.657 4.617 3.960 0.000 0.000 0.294 159 G C -1.958 172.586 174.900 -0.593 0.000 1.397 159 G CA -0.327 43.967 45.100 -1.343 0.000 0.790 159 G HN 0.206 nan 8.290 nan 0.000 0.486 163 A N 2.285 125.175 122.820 0.116 0.000 2.500 163 A HA 0.121 4.441 4.320 0.000 0.000 0.267 163 A C 1.496 179.107 177.584 0.044 0.000 1.290 163 A CA 0.726 52.808 52.037 0.075 0.000 0.928 163 A CB -0.286 18.832 19.000 0.197 0.000 1.066 163 A HN 0.476 nan 8.150 nan 0.000 0.516 164 T N -3.826 110.764 114.554 0.060 0.000 2.951 164 T HA 0.209 4.559 4.350 0.000 0.000 0.268 164 T C 1.707 176.420 174.700 0.021 0.000 1.073 164 T CA 1.323 63.448 62.100 0.040 0.000 1.134 164 T CB -0.422 68.480 68.868 0.056 0.000 0.884 164 T HN 1.608 nan 8.240 nan 0.000 0.479 165 G N 1.653 110.470 108.800 0.030 0.000 2.168 165 G HA2 -0.289 3.671 3.960 0.000 0.000 0.263 165 G HA3 -0.289 3.671 3.960 0.000 0.000 0.263 165 G C 0.056 174.983 174.900 0.046 0.000 0.977 165 G CA 0.173 45.286 45.100 0.023 0.000 0.659 165 G HN 0.798 nan 8.290 nan 0.000 0.533 166 N N 0.598 119.336 118.700 0.062 0.000 2.558 166 N HA 0.427 5.167 4.740 0.000 0.000 0.233 166 N C 1.608 177.157 175.510 0.065 0.000 1.038 166 N CA -0.492 52.588 53.050 0.050 0.000 0.934 166 N CB 0.394 38.904 38.487 0.039 0.000 1.175 166 N HN 0.214 nan 8.380 nan 0.000 0.512 167 L N 1.740 122.991 121.223 0.047 0.000 2.362 167 L HA -0.116 4.224 4.340 0.000 0.000 0.219 167 L C 2.125 178.971 176.870 -0.040 0.000 1.134 167 L CA 1.149 56.002 54.840 0.021 0.000 0.807 167 L CB -0.535 41.526 42.059 0.003 0.000 0.927 167 L HN 0.577 nan 8.230 nan 0.000 0.447 168 T N -3.618 110.922 114.554 -0.022 0.000 2.962 168 T HA -0.118 4.232 4.350 0.000 0.000 0.270 168 T C 1.989 176.665 174.700 -0.039 0.000 1.088 168 T CA 0.329 62.407 62.100 -0.037 0.000 1.127 168 T CB -0.184 68.672 68.868 -0.021 0.000 0.883 168 T HN 0.186 nan 8.240 nan 0.000 0.493 169 R N 0.981 121.473 120.500 -0.013 0.000 2.152 169 R HA 0.035 4.375 4.340 0.000 0.000 0.232 169 R C 2.440 178.710 176.300 -0.049 0.000 1.117 169 R CA 0.743 56.844 56.100 0.003 0.000 0.981 169 R CB -1.345 28.997 30.300 0.070 0.000 0.870 169 R HN 0.423 nan 8.270 nan 0.000 0.451 170 V N 2.122 121.941 119.914 -0.160 0.000 2.233 170 V HA -0.269 3.851 4.120 0.000 0.000 0.247 170 V C 1.980 177.973 176.094 -0.169 0.000 1.050 170 V CA 1.978 64.095 62.300 -0.306 0.000 1.010 170 V CB -0.461 31.021 31.823 -0.568 0.000 0.637 170 V HN 0.337 nan 8.190 nan 0.000 0.444 171 N N -0.633 117.983 118.700 -0.139 0.000 2.409 171 N HA -0.093 4.647 4.740 0.000 0.000 0.179 171 N C 1.928 177.402 175.510 -0.059 0.000 1.032 171 N CA 0.771 53.765 53.050 -0.093 0.000 0.898 171 N CB -0.070 38.364 38.487 -0.089 0.000 0.971 171 N HN 0.612 nan 8.380 nan 0.000 0.441 172 Q N 0.531 120.301 119.800 -0.051 0.000 2.084 172 Q HA -0.005 4.335 4.340 0.000 0.000 0.202 172 Q C 2.004 177.985 176.000 -0.032 0.000 0.978 172 Q CA 0.973 56.755 55.803 -0.035 0.000 0.844 172 Q CB 0.061 28.785 28.738 -0.023 0.000 0.898 172 Q HN 0.376 nan 8.270 nan 0.000 0.426 173 I N 0.536 121.093 120.570 -0.022 0.000 2.286 173 I HA -0.241 3.929 4.170 0.000 0.000 0.245 173 I C 2.472 178.571 176.117 -0.029 0.000 1.104 173 I CA 0.925 62.215 61.300 -0.018 0.000 1.397 173 I CB -0.196 37.831 38.000 0.045 0.000 1.072 173 I HN 0.120 nan 8.210 nan 0.000 0.417 174 K N 1.472 121.866 120.400 -0.010 0.000 2.103 174 K HA -0.253 4.067 4.320 0.000 0.000 0.207 174 K C 2.021 178.614 176.600 -0.012 0.000 1.048 174 K CA 1.927 58.220 56.287 0.010 0.000 0.930 174 K CB -0.101 32.396 32.500 -0.006 0.000 0.716 174 K HN 0.468 nan 8.250 nan 0.000 0.444 175 E N 0.413 120.596 120.200 -0.029 0.000 2.347 175 E HA -0.153 4.197 4.350 0.000 0.000 0.196 175 E C 1.443 178.018 176.600 -0.042 0.000 1.008 175 E CA 0.696 57.078 56.400 -0.030 0.000 0.852 175 E CB 0.006 29.688 29.700 -0.030 0.000 0.783 175 E HN 0.389 nan 8.360 nan 0.000 0.505 176 L N 1.326 122.511 121.223 -0.063 0.000 2.640 176 L HA 0.223 4.563 4.340 0.000 0.000 0.230 176 L C 0.616 177.408 176.870 -0.129 0.000 1.123 176 L CA -0.361 54.427 54.840 -0.086 0.000 0.900 176 L CB 1.101 43.104 42.059 -0.092 0.000 1.146 176 L HN 0.083 nan 8.230 nan 0.000 0.484 177 V N -4.209 115.621 119.914 -0.140 0.000 3.074 177 V HA 0.652 4.772 4.120 0.000 0.000 0.314 177 V C 0.305 176.363 176.094 -0.059 0.000 1.117 177 V CA -0.900 61.280 62.300 -0.200 0.000 1.014 177 V CB 1.620 33.155 31.823 -0.481 0.000 1.057 177 V HN 0.151 nan 8.190 nan 0.000 0.438 178 S N 0.550 116.237 115.700 -0.021 0.000 2.589 178 S HA 0.089 4.559 4.470 0.000 0.000 0.265 178 S C 0.673 175.331 174.600 0.097 0.000 1.342 178 S CA 0.374 58.599 58.200 0.042 0.000 1.005 178 S CB 0.701 63.932 63.200 0.051 0.000 0.909 178 S HN 0.855 nan 8.310 nan 0.000 0.555 179 D N 0.396 120.843 120.400 0.078 0.000 2.310 179 D HA -0.069 4.571 4.640 0.000 0.000 0.212 179 D C 1.159 177.509 176.300 0.083 0.000 0.965 179 D CA 1.160 55.215 54.000 0.091 0.000 0.879 179 D CB -0.539 40.300 40.800 0.066 0.000 0.921 179 D HN 0.890 nan 8.370 nan 0.000 0.510 180 D N -0.888 119.554 120.400 0.070 0.000 2.339 180 D HA -0.016 4.624 4.640 0.000 0.000 0.217 180 D C 0.300 176.609 176.300 0.015 0.000 1.050 180 D CA -0.498 53.512 54.000 0.017 0.000 0.856 180 D CB -0.849 39.961 40.800 0.016 0.000 0.922 180 D HN 0.322 nan 8.370 nan 0.000 0.518 181 F N 1.698 121.616 119.950 -0.052 0.000 2.504 181 F HA 0.193 4.720 4.527 0.000 0.000 0.369 181 F C 0.199 175.968 175.800 -0.052 0.000 1.082 181 F CA -0.553 57.419 58.000 -0.047 0.000 1.216 181 F CB 1.072 40.068 39.000 -0.006 0.000 1.108 181 F HN -0.240 nan 8.300 nan 0.000 0.554 182 V N 8.257 127.908 119.914 -0.440 0.000 2.546 182 V HA 0.392 4.513 4.120 0.000 0.000 0.284 182 V C -0.629 175.477 176.094 0.021 0.000 1.050 182 V CA -0.628 61.528 62.300 -0.241 0.000 0.981 182 V CB 1.094 32.767 31.823 -0.249 0.000 0.990 182 V HN 0.639 nan 8.190 nan 0.000 0.474 183 L N 7.823 129.337 121.223 0.484 0.000 2.294 183 L HA 0.570 4.910 4.340 0.000 0.000 0.283 183 L C -0.703 176.468 176.870 0.502 0.000 1.015 183 L CA -0.287 54.829 54.840 0.460 0.000 0.831 183 L CB 1.312 43.599 42.059 0.381 0.000 1.217 183 L HN 0.425 nan 8.230 nan 0.000 0.420 184 L N 2.059 123.447 121.223 0.275 0.000 2.346 184 L HA 0.465 4.805 4.340 0.000 0.000 0.276 184 L C 0.369 176.934 176.870 -0.508 0.000 1.006 184 L CA -0.444 54.395 54.840 -0.002 0.000 0.817 184 L CB 2.165 44.205 42.059 -0.031 0.000 1.272 184 L HN 0.550 nan 8.230 nan 0.000 0.421 185 S N 1.106 116.184 115.700 -1.037 0.000 2.564 185 S HA 0.331 4.801 4.470 0.000 0.000 0.278 185 S C 0.851 175.164 174.600 -0.477 0.000 1.333 185 S CA -0.004 57.494 58.200 -1.170 0.000 1.048 185 S CB 1.009 63.620 63.200 -0.982 0.000 0.900 185 S HN 0.810 nan 8.310 nan 0.000 0.505 186 G N 2.506 111.111 108.800 -0.325 0.000 3.575 186 G HA2 0.236 4.196 3.960 0.000 0.000 0.273 186 G HA3 0.236 4.196 3.960 0.000 0.000 0.273 186 G C -0.491 174.341 174.900 -0.114 0.000 1.053 186 G CA -0.334 44.675 45.100 -0.152 0.000 0.803 186 G HN 0.703 nan 8.290 nan 0.000 0.528 187 D N -0.346 119.949 120.400 -0.176 0.000 2.389 187 D HA 0.237 4.877 4.640 0.000 0.000 0.256 187 D C 0.661 176.852 176.300 -0.183 0.000 1.239 187 D CA -0.525 53.376 54.000 -0.165 0.000 0.925 187 D CB 1.061 41.782 40.800 -0.133 0.000 1.145 187 D HN -0.161 nan 8.370 nan 0.000 0.542 188 D N 2.478 122.779 120.400 -0.164 0.000 2.133 188 D HA -0.195 4.445 4.640 0.000 0.000 0.195 188 D C 1.842 177.839 176.300 -0.505 0.000 0.997 188 D CA 1.252 55.068 54.000 -0.307 0.000 0.840 188 D CB 0.142 40.856 40.800 -0.143 0.000 0.947 188 D HN 0.556 nan 8.370 nan 0.000 0.452 189 A N 0.710 123.390 122.820 -0.233 0.000 2.019 189 A HA -0.141 4.179 4.320 0.000 0.000 0.219 189 A C 2.142 179.690 177.584 -0.061 0.000 1.164 189 A CA 2.052 54.039 52.037 -0.083 0.000 0.644 189 A CB -0.214 18.798 19.000 0.020 0.000 0.805 189 A HN 0.313 nan 8.150 nan 0.000 0.449 190 S N -1.744 113.912 115.700 -0.073 0.000 2.554 190 S HA 0.549 5.019 4.470 0.000 0.000 0.226 190 S C 1.539 176.153 174.600 0.024 0.000 0.980 190 S CA 0.583 58.780 58.200 -0.005 0.000 0.939 190 S CB 0.210 63.423 63.200 0.023 0.000 0.832 190 S HN 0.686 nan 8.310 nan 0.000 0.486 191 A N 1.981 124.765 122.820 -0.059 0.000 1.930 191 A HA 0.121 4.441 4.320 0.000 0.000 0.217 191 A C 2.047 179.685 177.584 0.090 0.000 1.175 191 A CA 1.292 53.305 52.037 -0.040 0.000 0.627 191 A CB -0.718 18.197 19.000 -0.143 0.000 0.815 191 A HN 0.513 nan 8.150 nan 0.000 0.443 192 L N 0.292 121.562 121.223 0.079 0.000 2.017 192 L HA -0.162 4.178 4.340 0.000 0.000 0.208 192 L C 1.655 178.591 176.870 0.110 0.000 1.073 192 L CA 2.496 57.418 54.840 0.137 0.000 0.745 192 L CB -0.814 41.334 42.059 0.149 0.000 0.894 192 L HN 0.333 nan 8.230 nan 0.000 0.432 193 D N -0.901 119.540 120.400 0.069 0.000 2.116 193 D HA -0.278 4.362 4.640 0.000 0.000 0.193 193 D C 2.043 178.360 176.300 0.028 0.000 0.998 193 D CA 1.660 55.666 54.000 0.009 0.000 0.836 193 D CB -0.411 40.402 40.800 0.021 0.000 0.951 193 D HN 0.403 nan 8.370 nan 0.000 0.449 194 F N 0.775 120.695 119.950 -0.051 0.000 2.095 194 F HA -0.167 4.360 4.527 0.000 0.000 0.298 194 F C 2.371 178.141 175.800 -0.050 0.000 1.104 194 F CA 1.360 59.333 58.000 -0.046 0.000 1.232 194 F CB -0.209 38.775 39.000 -0.027 0.000 0.987 194 F HN -0.119 nan 8.300 nan 0.000 0.475 195 M N -0.447 119.319 119.600 0.278 0.000 2.175 195 M HA -0.236 4.245 4.480 0.000 0.000 0.264 195 M C 2.319 178.653 176.300 0.057 0.000 1.063 195 M CA 1.704 57.121 55.300 0.194 0.000 1.119 195 M CB -0.663 32.100 32.600 0.272 0.000 1.377 195 M HN 0.261 nan 8.290 nan 0.000 0.415 196 Q N 0.928 120.642 119.800 -0.143 0.000 2.181 196 Q HA -0.151 4.189 4.340 0.000 0.000 0.205 196 Q C 1.700 177.467 176.000 -0.390 0.000 0.980 196 Q CA 1.211 56.608 55.803 -0.677 0.000 0.862 196 Q CB -0.064 28.146 28.738 -0.881 0.000 0.905 196 Q HN 0.524 nan 8.270 nan 0.000 0.429 197 L N -1.562 119.502 121.223 -0.266 0.000 2.554 197 L HA 0.112 4.452 4.340 0.000 0.000 0.226 197 L C 1.254 177.986 176.870 -0.231 0.000 1.137 197 L CA 0.653 55.347 54.840 -0.243 0.000 0.863 197 L CB 0.349 42.247 42.059 -0.268 0.000 0.985 197 L HN 0.514 nan 8.230 nan 0.000 0.451 198 G N -1.290 107.382 108.800 -0.214 0.000 2.318 198 G HA2 -0.168 3.792 3.960 0.000 0.000 0.172 198 G HA3 -0.168 3.792 3.960 0.000 0.000 0.172 198 G C 0.612 175.277 174.900 -0.392 0.000 1.002 198 G CA -0.439 44.523 45.100 -0.230 0.000 0.697 198 G HN 0.420 nan 8.290 nan 0.000 0.483 199 G N -0.718 107.877 108.800 -0.341 0.000 2.614 199 G HA2 0.424 4.384 3.960 0.000 0.000 0.239 199 G HA3 0.424 4.384 3.960 0.000 0.000 0.239 199 G C 0.304 175.120 174.900 -0.141 0.000 1.240 199 G CA 0.381 45.388 45.100 -0.155 0.000 0.842 199 G HN 0.481 nan 8.290 nan 0.000 0.584 200 H N -0.419 118.790 119.070 0.231 0.000 2.652 200 H HA 0.420 4.976 4.556 0.000 0.000 0.274 200 H C 1.227 176.628 175.328 0.121 0.000 1.021 200 H CA 0.588 56.722 56.048 0.144 0.000 1.187 200 H CB 1.002 30.829 29.762 0.109 0.000 1.505 200 H HN 0.899 nan 8.280 nan 0.000 0.530 201 G N -0.398 108.535 108.800 0.221 0.000 2.333 201 G HA2 0.275 4.235 3.960 0.000 0.000 0.288 201 G HA3 0.275 4.235 3.960 0.000 0.000 0.288 201 G C -1.985 172.930 174.900 0.027 0.000 1.286 201 G CA -0.126 45.045 45.100 0.118 0.000 0.865 201 G HN 0.127 nan 8.290 nan 0.000 0.506 202 V N 0.024 119.922 119.914 -0.026 0.000 2.808 202 V HA 0.720 4.840 4.120 0.000 0.000 0.308 202 V C -0.946 175.095 176.094 -0.089 0.000 1.099 202 V CA -0.932 61.303 62.300 -0.108 0.000 0.920 202 V CB 1.673 33.438 31.823 -0.097 0.000 1.014 202 V HN 0.751 nan 8.190 nan 0.000 0.425 203 I N 5.604 126.097 120.570 -0.127 0.000 2.291 203 I HA 0.430 4.601 4.170 0.000 0.000 0.290 203 I C 0.207 176.268 176.117 -0.093 0.000 1.050 203 I CA 0.214 61.444 61.300 -0.117 0.000 1.245 203 I CB 1.472 39.374 38.000 -0.164 0.000 1.405 203 I HN 0.624 nan 8.210 nan 0.000 0.478 204 S N 4.494 120.165 115.700 -0.049 0.000 2.503 204 S HA 0.447 4.917 4.470 0.000 0.000 0.301 204 S C 0.708 175.334 174.600 0.044 0.000 1.087 204 S CA -0.684 57.520 58.200 0.006 0.000 1.042 204 S CB 1.885 65.102 63.200 0.028 0.000 1.043 204 S HN 0.355 nan 8.310 nan 0.000 0.489 205 V N 4.239 124.216 119.914 0.104 0.000 2.500 205 V HA -0.035 4.085 4.120 0.000 0.000 0.243 205 V C 2.477 178.632 176.094 0.102 0.000 1.039 205 V CA 1.933 64.289 62.300 0.092 0.000 1.053 205 V CB -1.050 30.832 31.823 0.098 0.000 0.695 205 V HN 0.940 nan 8.190 nan 0.000 0.463 206 T N 1.095 115.751 114.554 0.169 0.000 2.759 206 T HA -0.197 4.153 4.350 0.000 0.000 0.269 206 T C 2.011 176.815 174.700 0.172 0.000 1.042 206 T CA 1.613 63.832 62.100 0.197 0.000 1.140 206 T CB -0.441 68.646 68.868 0.366 0.000 0.864 206 T HN 0.544 nan 8.240 nan 0.000 0.455 207 A N 2.094 125.014 122.820 0.166 0.000 2.131 207 A HA -0.154 4.166 4.320 0.000 0.000 0.220 207 A C 2.214 179.984 177.584 0.310 0.000 1.158 207 A CA 1.147 53.299 52.037 0.191 0.000 0.665 207 A CB -0.588 18.491 19.000 0.132 0.000 0.795 207 A HN 0.453 nan 8.150 nan 0.000 0.460 208 N N -0.122 118.727 118.700 0.249 0.000 2.205 208 N HA -0.146 4.594 4.740 0.000 0.000 0.186 208 N C 1.510 177.176 175.510 0.261 0.000 1.015 208 N CA 2.172 55.400 53.050 0.297 0.000 0.862 208 N CB 0.005 38.578 38.487 0.144 0.000 0.986 208 N HN 0.624 nan 8.380 nan 0.000 0.429 209 V N -4.352 115.670 119.914 0.180 0.000 3.502 209 V HA 0.585 4.705 4.120 0.000 0.000 0.288 209 V C 0.629 176.819 176.094 0.159 0.000 1.461 209 V CA 0.177 62.532 62.300 0.093 0.000 1.029 209 V CB 0.558 32.387 31.823 0.010 0.000 0.843 209 V HN 0.068 nan 8.190 nan 0.000 0.438 210 A N 0.198 123.132 122.820 0.190 0.000 3.129 210 A HA 0.880 5.200 4.320 0.000 0.000 0.282 210 A C 1.448 179.109 177.584 0.127 0.000 0.948 210 A CA 0.471 52.597 52.037 0.149 0.000 1.027 210 A CB 0.315 19.373 19.000 0.098 0.000 1.123 210 A HN 0.772 nan 8.150 nan 0.000 0.485 211 A N 0.125 123.015 122.820 0.116 0.000 1.902 211 A HA -0.120 4.200 4.320 0.000 0.000 0.217 211 A C 2.275 179.817 177.584 -0.071 0.000 1.181 211 A CA 2.008 54.020 52.037 -0.042 0.000 0.623 211 A CB -0.439 18.276 19.000 -0.475 0.000 0.818 211 A HN 0.645 nan 8.150 nan 0.000 0.443 212 R N -0.044 120.403 120.500 -0.088 0.000 2.062 212 R HA -0.119 4.221 4.340 0.000 0.000 0.231 212 R C 1.862 178.158 176.300 -0.007 0.000 1.136 212 R CA 1.961 58.025 56.100 -0.060 0.000 0.948 212 R CB -1.477 28.796 30.300 -0.044 0.000 0.845 212 R HN 0.735 nan 8.270 nan 0.000 0.430 213 D N -0.065 120.348 120.400 0.022 0.000 2.123 213 D HA -0.124 4.516 4.640 0.000 0.000 0.196 213 D C 2.048 178.381 176.300 0.055 0.000 0.992 213 D CA 1.683 55.706 54.000 0.039 0.000 0.833 213 D CB -0.175 40.655 40.800 0.049 0.000 0.954 213 D HN 0.279 nan 8.370 nan 0.000 0.455 214 M N 0.677 120.318 119.600 0.069 0.000 2.117 214 M HA -0.079 4.401 4.480 0.000 0.000 0.262 214 M C 2.382 178.715 176.300 0.055 0.000 1.065 214 M CA 0.720 56.071 55.300 0.085 0.000 1.114 214 M CB -1.058 31.603 32.600 0.102 0.000 1.361 214 M HN -0.062 nan 8.290 nan 0.000 0.408 215 A N -0.123 122.714 122.820 0.028 0.000 1.877 215 A HA -0.210 4.110 4.320 0.000 0.000 0.216 215 A C 2.099 179.693 177.584 0.017 0.000 1.186 215 A CA 1.593 53.637 52.037 0.012 0.000 0.620 215 A CB -0.712 18.280 19.000 -0.014 0.000 0.822 215 A HN 0.600 nan 8.150 nan 0.000 0.443 216 Q N -1.333 118.477 119.800 0.017 0.000 2.050 216 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 216 Q C 2.231 178.250 176.000 0.032 0.000 0.980 216 Q CA 1.675 57.489 55.803 0.018 0.000 0.840 216 Q CB -0.283 28.463 28.738 0.014 0.000 0.898 216 Q HN 0.783 nan 8.270 nan 0.000 0.424 217 M N 0.019 119.649 119.600 0.050 0.000 2.080 217 M HA -0.229 4.251 4.480 0.000 0.000 0.260 217 M C 2.026 178.365 176.300 0.066 0.000 1.068 217 M CA 1.569 56.911 55.300 0.071 0.000 1.109 217 M CB -0.114 32.547 32.600 0.103 0.000 1.342 217 M HN 0.344 nan 8.290 nan 0.000 0.405 218 C N 0.233 119.570 119.300 0.061 0.000 2.440 218 C HA -0.116 4.344 4.460 0.000 0.000 0.278 218 C C 2.675 177.686 174.990 0.034 0.000 1.295 218 C CA 1.082 60.135 59.018 0.059 0.000 1.738 218 C CB -1.064 26.709 27.740 0.054 0.000 1.987 218 C HN 0.598 nan 8.230 nan 0.000 0.492 219 K N 0.826 121.240 120.400 0.022 0.000 2.002 219 K HA -0.121 4.199 4.320 0.000 0.000 0.209 219 K C 1.956 178.553 176.600 -0.004 0.000 1.048 219 K CA 1.345 57.638 56.287 0.010 0.000 0.930 219 K CB -0.298 32.208 32.500 0.010 0.000 0.714 219 K HN 0.429 nan 8.250 nan 0.000 0.438 220 L N 0.649 121.875 121.223 0.005 0.000 2.013 220 L HA -0.243 4.098 4.340 0.000 0.000 0.212 220 L C 2.666 179.439 176.870 -0.162 0.000 1.073 220 L CA 1.483 56.322 54.840 -0.002 0.000 0.753 220 L CB -0.606 41.468 42.059 0.025 0.000 0.890 220 L HN 0.338 nan 8.230 nan 0.000 0.432 221 A N -0.107 122.626 122.820 -0.145 0.000 1.877 221 A HA -0.198 4.122 4.320 0.000 0.000 0.216 221 A C 2.516 179.929 177.584 -0.285 0.000 1.186 221 A CA 1.812 53.684 52.037 -0.274 0.000 0.620 221 A CB -0.826 18.250 19.000 0.126 0.000 0.822 221 A HN 0.419 nan 8.150 nan 0.000 0.443 222 A N -0.387 122.376 122.820 -0.095 0.000 2.024 222 A HA -0.164 4.156 4.320 0.000 0.000 0.220 222 A C 1.787 179.294 177.584 -0.129 0.000 1.164 222 A CA 1.674 53.681 52.037 -0.050 0.000 0.643 222 A CB -0.450 18.553 19.000 0.005 0.000 0.806 222 A HN 0.659 nan 8.150 nan 0.000 0.451 223 E N -1.791 118.284 120.200 -0.209 0.000 2.489 223 E HA 0.272 4.622 4.350 0.000 0.000 0.193 223 E C 1.123 177.373 176.600 -0.584 0.000 1.057 223 E CA 0.275 56.503 56.400 -0.286 0.000 0.866 223 E CB -0.034 29.582 29.700 -0.140 0.000 0.916 223 E HN 0.727 nan 8.360 nan 0.000 0.500 224 G N 1.697 110.092 108.800 -0.676 0.000 2.159 224 G HA2 -0.243 3.717 3.960 0.000 0.000 0.256 224 G HA3 -0.243 3.717 3.960 0.000 0.000 0.256 224 G C 0.015 174.399 174.900 -0.859 0.000 0.977 224 G CA -0.123 44.500 45.100 -0.794 0.000 0.652 224 G HN 0.371 nan 8.290 nan 0.000 0.531 225 H N 0.259 119.010 119.070 -0.531 0.000 2.799 225 H HA 0.398 4.954 4.556 0.000 0.000 0.225 225 H C 1.231 176.409 175.328 -0.250 0.000 1.904 225 H CA -0.662 55.217 56.048 -0.281 0.000 1.344 225 H CB -0.544 29.124 29.762 -0.157 0.000 1.744 225 H HN 0.325 nan 8.280 nan 0.000 0.542 226 F N 0.910 120.916 119.950 0.093 0.000 2.206 226 F HA -0.092 4.435 4.527 0.000 0.000 0.298 226 F C 2.532 178.375 175.800 0.072 0.000 1.090 226 F CA 0.899 58.940 58.000 0.068 0.000 1.323 226 F CB -0.365 38.658 39.000 0.039 0.000 1.028 226 F HN 0.453 nan 8.300 nan 0.000 0.492 227 A N -0.187 122.768 122.820 0.224 0.000 1.902 227 A HA -0.252 4.068 4.320 0.000 0.000 0.217 227 A C 2.195 179.844 177.584 0.109 0.000 1.181 227 A CA 1.984 54.109 52.037 0.146 0.000 0.623 227 A CB -0.895 18.172 19.000 0.112 0.000 0.818 227 A HN 0.429 nan 8.150 nan 0.000 0.443 228 E N -0.325 119.930 120.200 0.092 0.000 2.047 228 E HA -0.088 4.262 4.350 0.000 0.000 0.191 228 E C 2.172 178.813 176.600 0.068 0.000 0.987 228 E CA 0.967 57.399 56.400 0.054 0.000 0.799 228 E CB -0.271 29.437 29.700 0.013 0.000 0.752 228 E HN 0.532 nan 8.360 nan 0.000 0.449 229 A N 1.155 124.029 122.820 0.090 0.000 1.940 229 A HA -0.231 4.089 4.320 0.000 0.000 0.219 229 A C 2.173 179.834 177.584 0.129 0.000 1.176 229 A CA 1.735 53.836 52.037 0.108 0.000 0.631 229 A CB -0.560 18.518 19.000 0.130 0.000 0.814 229 A HN 0.188 nan 8.150 nan 0.000 0.446 230 R N -0.660 119.925 120.500 0.142 0.000 2.115 230 R HA -0.054 4.286 4.340 0.000 0.000 0.230 230 R C 1.909 178.271 176.300 0.103 0.000 1.111 230 R CA 1.291 57.469 56.100 0.131 0.000 0.976 230 R CB -0.325 30.051 30.300 0.127 0.000 0.870 230 R HN 0.355 nan 8.270 nan 0.000 0.445 231 V N 0.997 120.962 119.914 0.084 0.000 2.332 231 V HA -0.285 3.835 4.120 0.000 0.000 0.248 231 V C 2.199 178.333 176.094 0.068 0.000 1.055 231 V CA 1.874 64.214 62.300 0.066 0.000 1.038 231 V CB -0.350 31.500 31.823 0.045 0.000 0.651 231 V HN 0.328 nan 8.190 nan 0.000 0.450 232 I N 0.093 120.706 120.570 0.072 0.000 2.163 232 I HA -0.259 3.911 4.170 0.000 0.000 0.240 232 I C 2.500 178.672 176.117 0.093 0.000 1.081 232 I CA 1.899 63.242 61.300 0.072 0.000 1.353 232 I CB -0.678 37.366 38.000 0.072 0.000 1.054 232 I HN 0.410 nan 8.210 nan 0.000 0.407 233 N N 0.710 119.486 118.700 0.127 0.000 2.094 233 N HA -0.276 4.464 4.740 0.000 0.000 0.191 233 N C 1.925 177.509 175.510 0.123 0.000 1.023 233 N CA 1.677 54.829 53.050 0.170 0.000 0.857 233 N CB 0.023 38.624 38.487 0.190 0.000 1.013 233 N HN 0.468 nan 8.380 nan 0.000 0.426 234 Q N 0.152 120.020 119.800 0.112 0.000 2.119 234 Q HA -0.117 4.223 4.340 0.000 0.000 0.201 234 Q C 2.151 178.254 176.000 0.172 0.000 0.972 234 Q CA 1.024 56.898 55.803 0.119 0.000 0.847 234 Q CB -0.061 28.744 28.738 0.110 0.000 0.903 234 Q HN 0.304 nan 8.270 nan 0.000 0.433 235 R N 0.456 121.042 120.500 0.144 0.000 2.115 235 R HA -0.084 4.256 4.340 0.000 0.000 0.230 235 R C 1.609 178.009 176.300 0.167 0.000 1.111 235 R CA 0.987 57.192 56.100 0.176 0.000 0.976 235 R CB 0.063 30.398 30.300 0.059 0.000 0.870 235 R HN 0.234 nan 8.270 nan 0.000 0.445 236 L N -0.079 121.139 121.223 -0.008 0.000 2.529 236 L HA 0.067 4.407 4.340 0.000 0.000 0.223 236 L C 2.106 178.695 176.870 -0.470 0.000 1.113 236 L CA -0.212 54.483 54.840 -0.242 0.000 0.861 236 L CB -0.073 41.764 42.059 -0.370 0.000 1.012 236 L HN 0.236 nan 8.230 nan 0.000 0.461 237 M N 1.388 120.854 119.600 -0.222 0.000 2.108 237 M HA -0.078 4.402 4.480 0.000 0.000 0.261 237 M C -0.788 175.456 176.300 -0.093 0.000 1.066 237 M CA 2.174 57.417 55.300 -0.094 0.000 1.107 237 M CB -1.075 31.545 32.600 0.034 0.000 1.356 237 M HN -0.081 nan 8.290 nan 0.000 0.406 238 P HA -0.140 nan 4.420 nan 0.000 0.216 238 P C 1.727 178.999 177.300 -0.047 0.000 1.150 238 P CA 1.366 64.378 63.100 -0.147 0.000 0.837 238 P CB -0.222 31.298 31.700 -0.300 0.000 0.786 239 L N -1.718 119.466 121.223 -0.066 0.000 2.046 239 L HA -0.206 4.134 4.340 0.000 0.000 0.208 239 L C 2.627 179.568 176.870 0.117 0.000 1.077 239 L CA 1.431 56.272 54.840 0.002 0.000 0.747 239 L CB -1.054 40.992 42.059 -0.022 0.000 0.896 239 L HN 0.117 nan 8.230 nan 0.000 0.432 240 H N -0.194 118.945 119.070 0.114 0.000 2.390 240 H HA -0.155 4.401 4.556 0.000 0.000 0.298 240 H C 1.989 177.465 175.328 0.246 0.000 1.106 240 H CA 1.692 57.845 56.048 0.175 0.000 1.297 240 H CB -0.480 29.351 29.762 0.115 0.000 1.375 240 H HN 0.497 nan 8.280 nan 0.000 0.509 241 N N -0.033 118.835 118.700 0.281 0.000 2.258 241 N HA -0.070 4.670 4.740 0.000 0.000 0.183 241 N C 1.667 177.326 175.510 0.249 0.000 1.029 241 N CA 0.331 53.516 53.050 0.225 0.000 0.857 241 N CB 0.296 38.851 38.487 0.114 0.000 1.008 241 N HN 0.002 nan 8.380 nan 0.000 0.433 242 K N 1.156 121.644 120.400 0.146 0.000 2.365 242 K HA 0.070 4.390 4.320 0.000 0.000 0.199 242 K C 1.521 178.155 176.600 0.057 0.000 1.045 242 K CA 0.354 56.696 56.287 0.091 0.000 0.962 242 K CB -0.296 32.226 32.500 0.038 0.000 0.759 242 K HN 0.292 nan 8.250 nan 0.000 0.469 243 L N -0.178 121.065 121.223 0.032 0.000 2.549 243 L HA -0.045 4.295 4.340 0.000 0.000 0.229 243 L C 0.652 177.221 176.870 -0.502 0.000 1.158 243 L CA 0.729 55.444 54.840 -0.208 0.000 0.842 243 L CB -0.231 41.668 42.059 -0.267 0.000 0.952 243 L HN 0.026 nan 8.230 nan 0.000 0.452 244 F N -2.988 116.989 119.950 0.045 0.000 2.735 244 F HA 0.119 4.646 4.527 0.000 0.000 0.304 244 F C 1.549 177.362 175.800 0.020 0.000 1.119 244 F CA -0.126 57.895 58.000 0.034 0.000 1.280 244 F CB -0.001 39.020 39.000 0.036 0.000 0.994 244 F HN -0.271 nan 8.300 nan 0.000 0.520 245 V N 0.105 120.082 119.914 0.106 0.000 2.490 245 V HA -0.149 3.971 4.120 0.000 0.000 0.250 245 V C 0.838 176.954 176.094 0.037 0.000 1.061 245 V CA 1.935 64.271 62.300 0.059 0.000 1.064 245 V CB -0.084 31.747 31.823 0.014 0.000 0.670 245 V HN 0.306 nan 8.190 nan 0.000 0.461 246 E N -0.615 119.597 120.200 0.019 0.000 2.359 246 E HA 0.412 4.762 4.350 0.000 0.000 0.266 246 E C -2.728 173.890 176.600 0.030 0.000 0.920 246 E CA -2.474 53.935 56.400 0.015 0.000 0.788 246 E CB 1.500 31.190 29.700 -0.017 0.000 1.279 246 E HN 0.070 nan 8.360 nan 0.000 0.438 247 P HA -0.106 nan 4.420 nan 0.000 0.262 247 P C -0.665 176.651 177.300 0.027 0.000 1.182 247 P CA 0.311 63.447 63.100 0.060 0.000 0.761 247 P CB 0.268 31.995 31.700 0.045 0.000 0.795 248 N N 4.692 123.419 118.700 0.044 0.000 2.454 248 N HA -0.004 4.736 4.740 0.000 0.000 0.260 248 N C -1.617 173.897 175.510 0.006 0.000 1.218 248 N CA -0.940 52.088 53.050 -0.037 0.000 0.904 248 N CB 0.477 38.971 38.487 0.011 0.000 1.065 248 N HN 0.268 nan 8.380 nan 0.000 0.462 249 P HA 0.196 nan 4.420 nan 0.000 0.257 249 P C 0.930 178.214 177.300 -0.027 0.000 1.737 249 P CA -0.060 63.011 63.100 -0.047 0.000 1.130 249 P CB 0.059 31.743 31.700 -0.025 0.000 1.572 250 I N 1.143 121.703 120.570 -0.017 0.000 2.127 250 I HA -0.149 4.021 4.170 0.000 0.000 0.241 250 I C -0.572 175.566 176.117 0.036 0.000 1.075 250 I CA 1.650 62.957 61.300 0.011 0.000 1.334 250 I CB -1.881 36.121 38.000 0.003 0.000 1.040 250 I HN 0.075 nan 8.210 nan 0.000 0.405 251 P HA -0.125 nan 4.420 nan 0.000 0.216 251 P C 1.995 179.348 177.300 0.087 0.000 1.153 251 P CA 1.036 64.159 63.100 0.038 0.000 0.844 251 P CB 0.045 31.716 31.700 -0.048 0.000 0.787 252 V N -0.005 119.901 119.914 -0.013 0.000 2.515 252 V HA -0.210 3.910 4.120 0.000 0.000 0.250 252 V C 2.090 178.192 176.094 0.014 0.000 1.058 252 V CA 1.860 64.153 62.300 -0.011 0.000 1.064 252 V CB -0.811 30.972 31.823 -0.067 0.000 0.675 252 V HN 0.036 nan 8.190 nan 0.000 0.461 253 K N -1.332 119.084 120.400 0.027 0.000 2.057 253 K HA -0.238 4.083 4.320 0.000 0.000 0.207 253 K C 1.848 178.463 176.600 0.026 0.000 1.049 253 K CA 2.011 58.309 56.287 0.018 0.000 0.931 253 K CB -0.363 32.152 32.500 0.026 0.000 0.714 253 K HN 0.681 nan 8.250 nan 0.000 0.440 254 W N 1.586 122.857 121.300 -0.048 0.000 2.335 254 W HA -0.235 4.425 4.660 0.000 0.000 0.311 254 W C 2.167 178.658 176.519 -0.046 0.000 1.213 254 W CA 2.209 59.529 57.345 -0.042 0.000 1.274 254 W CB -0.378 29.059 29.460 -0.039 0.000 1.148 254 W HN 0.084 nan 8.180 nan 0.000 0.498 255 A N -0.352 122.471 122.820 0.006 0.000 1.883 255 A HA -0.265 4.055 4.320 0.000 0.000 0.217 255 A C 2.020 179.428 177.584 -0.294 0.000 1.186 255 A CA 2.049 53.989 52.037 -0.163 0.000 0.624 255 A CB -1.553 17.467 19.000 0.032 0.000 0.822 255 A HN 0.420 nan 8.150 nan 0.000 0.444 256 C N -0.654 118.525 119.300 -0.202 0.000 2.413 256 C HA -0.106 4.354 4.460 0.000 0.000 0.276 256 C C 2.738 177.562 174.990 -0.276 0.000 1.248 256 C CA 1.427 60.317 59.018 -0.214 0.000 1.742 256 C CB -0.989 26.668 27.740 -0.138 0.000 2.017 256 C HN 0.732 nan 8.230 nan 0.000 0.481 257 K N 0.897 121.106 120.400 -0.318 0.000 2.057 257 K HA -0.209 4.112 4.320 0.000 0.000 0.207 257 K C 1.999 178.343 176.600 -0.426 0.000 1.049 257 K CA 1.886 57.975 56.287 -0.331 0.000 0.931 257 K CB -0.238 32.073 32.500 -0.315 0.000 0.714 257 K HN 0.371 nan 8.250 nan 0.000 0.440 258 E N 1.052 120.844 120.200 -0.681 0.000 2.110 258 E HA -0.132 4.218 4.350 0.000 0.000 0.193 258 E C 1.730 178.105 176.600 -0.375 0.000 0.988 258 E CA 1.240 57.245 56.400 -0.658 0.000 0.804 258 E CB -0.156 28.887 29.700 -1.095 0.000 0.745 258 E HN 0.391 nan 8.360 nan 0.000 0.458 259 L N -1.003 120.020 121.223 -0.333 0.000 2.610 259 L HA 0.185 4.525 4.340 0.000 0.000 0.232 259 L C 1.443 178.178 176.870 -0.225 0.000 1.149 259 L CA 0.421 55.114 54.840 -0.246 0.000 0.872 259 L CB -0.301 41.610 42.059 -0.246 0.000 0.992 259 L HN 0.433 nan 8.230 nan 0.000 0.447 260 G N 0.024 108.689 108.800 -0.224 0.000 2.148 260 G HA2 -0.298 3.662 3.960 0.000 0.000 0.254 260 G HA3 -0.298 3.662 3.960 0.000 0.000 0.254 260 G C 0.770 175.560 174.900 -0.185 0.000 0.981 260 G CA 0.369 45.361 45.100 -0.179 0.000 0.670 260 G HN 0.353 nan 8.290 nan 0.000 0.528 261 L N -0.459 120.626 121.223 -0.230 0.000 2.341 261 L HA 0.313 4.653 4.340 0.000 0.000 0.214 261 L C 1.506 178.280 176.870 -0.161 0.000 1.115 261 L CA 1.246 55.941 54.840 -0.242 0.000 0.820 261 L CB 0.108 41.954 42.059 -0.355 0.000 0.944 261 L HN 0.511 nan 8.230 nan 0.000 0.452 262 V N -5.604 114.223 119.914 -0.145 0.000 3.040 262 V HA 0.695 4.815 4.120 0.000 0.000 0.312 262 V C 0.627 176.664 176.094 -0.096 0.000 1.115 262 V CA -0.381 61.859 62.300 -0.101 0.000 0.998 262 V CB 1.568 33.340 31.823 -0.084 0.000 1.042 262 V HN -0.086 nan 8.190 nan 0.000 0.433 263 A N 2.015 124.795 122.820 -0.067 0.000 1.929 263 A HA 0.353 4.673 4.320 0.000 0.000 0.216 263 A C 1.309 178.861 177.584 -0.054 0.000 1.176 263 A CA 1.663 53.666 52.037 -0.057 0.000 0.628 263 A CB -0.444 18.533 19.000 -0.039 0.000 0.816 263 A HN 1.804 nan 8.150 nan 0.000 0.444 264 T N -2.547 111.979 114.554 -0.046 0.000 2.883 264 T HA 0.449 4.799 4.350 0.000 0.000 0.301 264 T C -0.873 173.810 174.700 -0.028 0.000 1.158 264 T CA 0.049 62.130 62.100 -0.031 0.000 1.007 264 T CB 1.874 70.735 68.868 -0.012 0.000 1.186 264 T HN 0.146 nan 8.240 nan 0.000 0.499 265 D N 0.480 120.878 120.400 -0.005 0.000 2.427 265 D HA 0.159 4.800 4.640 0.000 0.000 0.224 265 D C 0.266 176.588 176.300 0.036 0.000 1.157 265 D CA -0.283 53.730 54.000 0.022 0.000 0.828 265 D CB -0.496 40.351 40.800 0.078 0.000 0.974 265 D HN 0.523 nan 8.370 nan 0.000 0.498 266 T N 0.978 115.544 114.554 0.021 0.000 2.934 266 T HA 0.299 4.649 4.350 0.000 0.000 0.306 266 T C 0.279 174.988 174.700 0.016 0.000 1.042 266 T CA 0.140 62.251 62.100 0.019 0.000 1.145 266 T CB 0.617 69.492 68.868 0.012 0.000 0.982 266 T HN 0.084 nan 8.240 nan 0.000 0.544 267 L N 2.311 123.544 121.223 0.017 0.000 2.283 267 L HA 0.609 4.949 4.340 0.000 0.000 0.259 267 L C 0.403 177.279 176.870 0.009 0.000 1.027 267 L CA -1.140 53.708 54.840 0.012 0.000 0.828 267 L CB 1.471 43.538 42.059 0.014 0.000 1.380 267 L HN 0.408 nan 8.230 nan 0.000 0.425 268 R N 0.565 121.069 120.500 0.007 0.000 2.368 268 R HA 0.561 4.901 4.340 0.000 0.000 0.302 268 R C -0.968 175.335 176.300 0.004 0.000 1.002 268 R CA -0.850 55.254 56.100 0.006 0.000 0.929 268 R CB 0.960 31.263 30.300 0.006 0.000 1.073 268 R HN 0.419 nan 8.270 nan 0.000 0.464 269 L N 4.497 125.722 121.223 0.003 0.000 2.543 269 L HA -0.002 4.338 4.340 0.000 0.000 0.285 269 L C -0.905 175.964 176.870 -0.002 0.000 1.236 269 L CA -0.705 54.136 54.840 0.001 0.000 0.871 269 L CB 0.347 42.407 42.059 0.001 0.000 1.121 269 L HN 0.513 nan 8.230 nan 0.000 0.501 270 P HA 0.045 nan 4.420 nan 0.000 0.257 270 P C -0.055 177.247 177.300 0.002 0.000 1.281 270 P CA 0.115 63.215 63.100 -0.001 0.000 0.826 270 P CB 0.396 32.095 31.700 -0.002 0.000 1.237 271 M N 1.154 120.756 119.600 0.003 0.000 2.228 271 M HA 0.166 4.646 4.480 0.000 0.000 0.351 271 M C 0.854 177.158 176.300 0.006 0.000 1.233 271 M CA 0.634 55.937 55.300 0.006 0.000 1.129 271 M CB 0.308 32.912 32.600 0.007 0.000 1.604 271 M HN -0.019 nan 8.290 nan 0.000 0.457 272 T N 1.070 115.627 114.554 0.005 0.000 2.924 272 T HA 0.770 5.120 4.350 0.000 0.000 0.291 272 T C -2.710 171.993 174.700 0.005 0.000 1.045 272 T CA -1.982 60.121 62.100 0.004 0.000 1.015 272 T CB 1.449 70.317 68.868 -0.000 0.000 1.103 272 T HN 0.310 nan 8.240 nan 0.000 0.496 273 P HA 0.217 nan 4.420 nan 0.000 0.268 273 P C 0.068 177.360 177.300 -0.014 0.000 1.208 273 P CA -0.606 62.500 63.100 0.011 0.000 0.777 273 P CB 0.289 31.998 31.700 0.015 0.000 0.875 274 I N 1.423 121.978 120.570 -0.025 0.000 2.752 274 I HA -0.010 4.160 4.170 0.000 0.000 0.287 274 I C 0.871 176.913 176.117 -0.126 0.000 1.188 274 I CA 0.188 61.429 61.300 -0.098 0.000 1.427 274 I CB 0.534 38.419 38.000 -0.192 0.000 1.365 274 I HN 0.451 nan 8.210 nan 0.000 0.585 275 T N 2.184 116.663 114.554 -0.125 0.000 2.860 275 T HA 0.092 4.442 4.350 0.000 0.000 0.299 275 T C 0.875 175.473 174.700 -0.170 0.000 1.045 275 T CA -0.560 61.471 62.100 -0.115 0.000 1.071 275 T CB 0.937 69.754 68.868 -0.085 0.000 0.985 275 T HN 0.602 nan 8.240 nan 0.000 0.537 276 D N 0.721 121.043 120.400 -0.131 0.000 2.123 276 D HA -0.124 4.516 4.640 0.000 0.000 0.196 276 D C 2.235 178.439 176.300 -0.160 0.000 0.992 276 D CA 1.695 55.609 54.000 -0.143 0.000 0.833 276 D CB -0.648 40.100 40.800 -0.087 0.000 0.954 276 D HN 0.629 nan 8.370 nan 0.000 0.455 277 S N -0.227 115.400 115.700 -0.122 0.000 2.368 277 S HA -0.106 4.364 4.470 0.000 0.000 0.225 277 S C 2.162 176.674 174.600 -0.147 0.000 1.030 277 S CA 1.846 59.980 58.200 -0.109 0.000 0.999 277 S CB -0.651 62.505 63.200 -0.073 0.000 0.844 277 S HN 0.314 nan 8.310 nan 0.000 0.459 278 G N 1.475 110.174 108.800 -0.169 0.000 2.491 278 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 278 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 278 G C 1.588 176.272 174.900 -0.358 0.000 1.180 278 G CA 0.924 45.898 45.100 -0.210 0.000 0.774 278 G HN 0.538 nan 8.290 nan 0.000 0.562 279 R N -0.042 120.128 120.500 -0.551 0.000 2.112 279 R HA -0.118 4.222 4.340 0.000 0.000 0.242 279 R C 2.653 178.590 176.300 -0.604 0.000 1.137 279 R CA 1.687 57.193 56.100 -0.991 0.000 0.944 279 R CB -0.166 29.608 30.300 -0.877 0.000 0.857 279 R HN 0.294 nan 8.270 nan 0.000 0.435 280 E N -0.441 119.573 120.200 -0.309 0.000 2.072 280 E HA -0.112 4.239 4.350 0.000 0.000 0.191 280 E C 2.050 178.594 176.600 -0.094 0.000 0.985 280 E CA 1.409 57.721 56.400 -0.146 0.000 0.801 280 E CB -0.445 29.199 29.700 -0.095 0.000 0.750 280 E HN 0.326 nan 8.360 nan 0.000 0.452 281 T N 1.392 115.880 114.554 -0.109 0.000 2.684 281 T HA -0.112 4.238 4.350 0.000 0.000 0.267 281 T C 2.141 176.822 174.700 -0.032 0.000 1.036 281 T CA 1.558 63.622 62.100 -0.060 0.000 1.148 281 T CB -0.273 68.558 68.868 -0.062 0.000 0.863 281 T HN -0.018 nan 8.240 nan 0.000 0.436 282 V N 1.306 121.184 119.914 -0.060 0.000 2.358 282 V HA -0.105 4.015 4.120 0.000 0.000 0.246 282 V C 2.592 178.787 176.094 0.169 0.000 1.047 282 V CA 1.506 63.838 62.300 0.053 0.000 1.035 282 V CB -0.632 31.247 31.823 0.094 0.000 0.658 282 V HN 0.351 nan 8.190 nan 0.000 0.452 283 R N 0.417 121.023 120.500 0.177 0.000 2.091 283 R HA -0.198 4.142 4.340 0.000 0.000 0.238 283 R C 2.327 178.708 176.300 0.135 0.000 1.136 283 R CA 1.780 58.031 56.100 0.251 0.000 0.959 283 R CB -0.455 29.986 30.300 0.235 0.000 0.856 283 R HN 0.487 nan 8.270 nan 0.000 0.437 284 A N 0.697 123.565 122.820 0.081 0.000 1.908 284 A HA -0.142 4.178 4.320 0.000 0.000 0.218 284 A C 2.353 179.990 177.584 0.088 0.000 1.181 284 A CA 1.826 53.906 52.037 0.071 0.000 0.627 284 A CB -0.753 18.271 19.000 0.041 0.000 0.818 284 A HN 0.552 nan 8.150 nan 0.000 0.445 285 A N -0.333 122.529 122.820 0.069 0.000 1.902 285 A HA -0.026 4.294 4.320 0.000 0.000 0.217 285 A C 2.168 179.810 177.584 0.096 0.000 1.181 285 A CA 1.462 53.534 52.037 0.060 0.000 0.623 285 A CB -0.606 18.411 19.000 0.028 0.000 0.818 285 A HN 0.477 nan 8.150 nan 0.000 0.443 286 L N -0.542 120.741 121.223 0.101 0.000 2.042 286 L HA -0.207 4.133 4.340 0.000 0.000 0.210 286 L C 2.822 179.740 176.870 0.080 0.000 1.076 286 L CA 1.857 56.748 54.840 0.085 0.000 0.749 286 L CB -0.531 41.580 42.059 0.085 0.000 0.893 286 L HN 0.423 nan 8.230 nan 0.000 0.432 287 K N -1.170 119.284 120.400 0.091 0.000 2.057 287 K HA -0.227 4.093 4.320 0.000 0.000 0.207 287 K C 2.273 178.919 176.600 0.076 0.000 1.049 287 K CA 1.407 57.737 56.287 0.071 0.000 0.931 287 K CB -0.669 31.872 32.500 0.069 0.000 0.714 287 K HN 0.519 nan 8.250 nan 0.000 0.440 288 H N -0.321 118.758 119.070 0.014 0.000 2.422 288 H HA 0.044 4.600 4.556 0.000 0.000 0.298 288 H C 1.712 177.040 175.328 0.000 0.000 1.098 288 H CA 1.765 57.817 56.048 0.007 0.000 1.315 288 H CB -0.209 29.557 29.762 0.006 0.000 1.382 288 H HN 0.408 nan 8.280 nan 0.000 0.523 289 A N -0.296 122.613 122.820 0.148 0.000 2.208 289 A HA 0.211 4.531 4.320 0.000 0.000 0.209 289 A C 1.871 179.468 177.584 0.022 0.000 1.161 289 A CA 1.010 53.096 52.037 0.082 0.000 0.782 289 A CB -0.482 18.559 19.000 0.069 0.000 0.816 289 A HN 0.621 nan 8.150 nan 0.000 0.477 290 G N -1.129 107.674 108.800 0.006 0.000 2.147 290 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 290 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 290 G C 0.577 175.479 174.900 0.003 0.000 1.005 290 G CA 0.500 45.596 45.100 -0.007 0.000 0.713 290 G HN 0.495 nan 8.290 nan 0.000 0.515 291 L N -0.870 120.360 121.223 0.012 0.000 2.529 291 L HA 0.399 4.739 4.340 0.000 0.000 0.223 291 L C 1.712 178.576 176.870 -0.010 0.000 1.113 291 L CA 0.087 54.930 54.840 0.004 0.000 0.861 291 L CB -0.099 41.966 42.059 0.009 0.000 1.012 291 L HN 0.242 nan 8.230 nan 0.000 0.461 292 L N 0.000 121.222 121.223 -0.002 0.000 2.949 292 L HA 0.000 4.340 4.340 0.000 0.000 0.249 292 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 292 L CB 0.000 42.065 42.059 0.009 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502