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 2e2g_1_I DATA FIRST_RESID 4 DATA SEQUENCE SIPLIGERFP EMEVTTDHGV IKLPDHYVSQ GKWFVLFSHP ADFTPVCTTE DATA SEQUENCE FVSFARRYED FQRLGVDLIG LSVDSVFSHI KWKEWIERHI GVRIPFPIIA DATA SEQUENCE DPQGTVARRL GLLXXXXATH TVRGVFIVDA RGVIRTMLYY PMELGRLVDE DATA SEQUENCE ILRIVKALKL GDSLKRAVPA DWPNNEIIGE GLIVPPPTTE DQARARMESG DATA SEQUENCE QYRSLDWWFC WDTPASRDDV EEARRYLRRA AEKPAKLLYE EA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.609 174.600 0.014 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 4 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 5 I N 2.473 123.059 120.570 0.026 0.000 2.692 5 I HA 0.562 4.732 4.170 -0.000 0.000 0.284 5 I C -1.893 174.271 176.117 0.078 0.000 1.159 5 I CA -1.183 60.168 61.300 0.085 0.000 1.423 5 I CB 0.213 38.273 38.000 0.101 0.000 1.380 5 I HN 0.296 nan 8.210 nan 0.000 0.580 6 P HA 0.262 nan 4.420 nan 0.000 0.272 6 P C -0.829 176.526 177.300 0.093 0.000 1.240 6 P CA -0.245 62.897 63.100 0.070 0.000 0.791 6 P CB 0.872 32.597 31.700 0.042 0.000 0.978 7 L N 0.347 121.605 121.223 0.058 0.000 2.331 7 L HA 0.468 4.808 4.340 -0.000 0.000 0.268 7 L C 1.012 177.915 176.870 0.054 0.000 1.015 7 L CA -1.461 53.410 54.840 0.053 0.000 0.807 7 L CB 0.471 42.547 42.059 0.028 0.000 1.293 7 L HN 0.238 nan 8.230 nan 0.000 0.451 8 I N 1.362 121.958 120.570 0.043 0.000 2.752 8 I HA -0.017 4.153 4.170 -0.000 0.000 0.289 8 I C 1.217 177.347 176.117 0.021 0.000 1.197 8 I CA 1.391 62.710 61.300 0.033 0.000 1.432 8 I CB 0.362 38.376 38.000 0.022 0.000 1.359 8 I HN 0.960 nan 8.210 nan 0.000 0.571 9 G N 4.267 113.076 108.800 0.015 0.000 2.175 9 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 9 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 9 G C 0.109 175.014 174.900 0.008 0.000 0.982 9 G CA -0.329 44.773 45.100 0.004 0.000 0.641 9 G HN 0.632 nan 8.290 nan 0.000 0.527 10 E N -0.011 120.201 120.200 0.020 0.000 2.319 10 E HA 0.501 4.851 4.350 -0.000 0.000 0.268 10 E C 0.748 177.365 176.600 0.028 0.000 1.050 10 E CA -0.871 55.540 56.400 0.019 0.000 0.878 10 E CB 0.787 30.497 29.700 0.017 0.000 1.066 10 E HN 0.368 nan 8.360 nan 0.000 0.406 11 R N 2.133 122.650 120.500 0.027 0.000 2.590 11 R HA 0.022 4.362 4.340 -0.000 0.000 0.274 11 R C -0.651 175.701 176.300 0.087 0.000 1.061 11 R CA -0.224 55.909 56.100 0.055 0.000 1.081 11 R CB 0.295 30.624 30.300 0.048 0.000 0.984 11 R HN 0.458 nan 8.270 nan 0.000 0.448 12 F N 6.372 126.325 119.950 0.004 0.000 2.608 12 F HA 0.166 4.693 4.527 -0.000 0.000 0.380 12 F C -1.722 174.091 175.800 0.022 0.000 1.083 12 F CA -1.429 56.582 58.000 0.018 0.000 1.266 12 F CB 0.477 39.513 39.000 0.061 0.000 1.076 12 F HN 0.547 nan 8.300 nan 0.000 0.574 13 P HA -0.071 nan 4.420 nan 0.000 0.264 13 P C -1.124 176.173 177.300 -0.004 0.000 1.183 13 P CA 0.201 63.137 63.100 -0.273 0.000 0.763 13 P CB 0.487 31.933 31.700 -0.423 0.000 0.807 14 E N 4.358 124.585 120.200 0.045 0.000 2.324 14 E HA 0.371 4.720 4.350 -0.000 0.000 0.271 14 E C -0.289 176.351 176.600 0.067 0.000 1.028 14 E CA 0.175 56.632 56.400 0.094 0.000 0.890 14 E CB -0.132 29.600 29.700 0.055 0.000 1.004 14 E HN 0.381 nan 8.360 nan 0.000 0.431 15 M N 1.706 121.362 119.600 0.093 0.000 2.694 15 M HA 0.461 4.940 4.480 -0.000 0.000 0.276 15 M C -1.370 174.953 176.300 0.039 0.000 1.167 15 M CA -0.851 54.483 55.300 0.058 0.000 0.849 15 M CB 1.787 34.423 32.600 0.060 0.000 1.705 15 M HN 0.142 nan 8.290 nan 0.000 0.504 16 E N 2.430 122.636 120.200 0.010 0.000 2.145 16 E HA 0.639 4.989 4.350 -0.000 0.000 0.270 16 E C -1.274 175.312 176.600 -0.023 0.000 0.906 16 E CA -0.434 55.957 56.400 -0.014 0.000 0.761 16 E CB 2.607 32.297 29.700 -0.016 0.000 1.116 16 E HN 0.658 nan 8.360 nan 0.000 0.408 17 V N 0.492 120.378 119.914 -0.046 0.000 2.823 17 V HA 0.629 4.749 4.120 -0.000 0.000 0.312 17 V C -0.113 175.935 176.094 -0.077 0.000 1.072 17 V CA -0.737 61.532 62.300 -0.051 0.000 0.937 17 V CB 1.963 33.759 31.823 -0.045 0.000 1.013 17 V HN 0.451 nan 8.190 nan 0.000 0.430 18 T N 3.527 118.038 114.554 -0.072 0.000 2.767 18 T HA 0.675 5.025 4.350 -0.000 0.000 0.288 18 T C 0.292 174.933 174.700 -0.100 0.000 0.963 18 T CA 0.209 62.255 62.100 -0.091 0.000 1.019 18 T CB 1.072 69.883 68.868 -0.095 0.000 0.923 18 T HN 1.260 nan 8.240 nan 0.000 0.468 19 T N -1.092 113.395 114.554 -0.112 0.000 2.883 19 T HA 0.415 4.765 4.350 -0.000 0.000 0.284 19 T C 0.526 175.161 174.700 -0.108 0.000 1.041 19 T CA -0.811 61.223 62.100 -0.111 0.000 1.007 19 T CB 1.434 70.207 68.868 -0.158 0.000 1.220 19 T HN 0.448 nan 8.240 nan 0.000 0.552 20 D N -1.443 118.895 120.400 -0.104 0.000 2.340 20 D HA -0.012 4.628 4.640 -0.000 0.000 0.220 20 D C 0.923 177.268 176.300 0.074 0.000 1.039 20 D CA 0.423 54.392 54.000 -0.052 0.000 0.866 20 D CB -0.580 40.208 40.800 -0.020 0.000 0.913 20 D HN 0.851 nan 8.370 nan 0.000 0.523 21 H N -0.556 118.467 119.070 -0.079 0.000 2.586 21 H HA 0.455 5.011 4.556 -0.000 0.000 0.273 21 H C 1.008 176.281 175.328 -0.091 0.000 0.997 21 H CA -0.266 55.735 56.048 -0.078 0.000 1.177 21 H CB 0.990 30.707 29.762 -0.074 0.000 1.471 21 H HN 0.299 nan 8.280 nan 0.000 0.538 22 G N 0.390 109.190 108.800 0.000 0.000 2.331 22 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.402 22 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.402 22 G C -1.379 173.467 174.900 -0.089 0.000 1.275 22 G CA -0.809 44.264 45.100 -0.046 0.000 1.003 22 G HN 0.016 nan 8.290 nan 0.000 0.500 23 V N 2.060 121.922 119.914 -0.087 0.000 2.389 23 V HA 0.531 4.651 4.120 -0.000 0.000 0.264 23 V C 1.063 177.075 176.094 -0.137 0.000 1.049 23 V CA -0.069 62.172 62.300 -0.098 0.000 0.932 23 V CB 0.353 32.136 31.823 -0.067 0.000 1.011 23 V HN 0.876 nan 8.190 nan 0.000 0.475 24 I N 2.062 122.518 120.570 -0.190 0.000 2.797 24 I HA 0.746 4.915 4.170 -0.000 0.000 0.307 24 I C -0.531 175.490 176.117 -0.160 0.000 1.033 24 I CA -1.230 59.918 61.300 -0.253 0.000 1.071 24 I CB 2.167 39.842 38.000 -0.542 0.000 1.255 24 I HN 0.503 nan 8.210 nan 0.000 0.445 25 K N 4.557 124.887 120.400 -0.117 0.000 2.185 25 K HA 0.667 4.986 4.320 -0.000 0.000 0.269 25 K C -1.648 174.916 176.600 -0.060 0.000 0.987 25 K CA -0.501 55.751 56.287 -0.058 0.000 0.865 25 K CB 1.447 33.932 32.500 -0.024 0.000 1.090 25 K HN 0.732 nan 8.250 nan 0.000 0.450 26 L N 6.506 127.716 121.223 -0.021 0.000 2.334 26 L HA 0.499 4.839 4.340 -0.000 0.000 0.276 26 L C -1.696 175.268 176.870 0.157 0.000 1.014 26 L CA -2.143 52.679 54.840 -0.030 0.000 0.815 26 L CB 2.203 44.195 42.059 -0.112 0.000 1.268 26 L HN 0.680 nan 8.230 nan 0.000 0.428 27 P HA 0.064 nan 4.420 nan 0.000 0.257 27 P C 0.099 177.451 177.300 0.087 0.000 1.281 27 P CA 0.078 63.247 63.100 0.114 0.000 0.826 27 P CB 0.428 32.329 31.700 0.336 0.000 1.237 28 D N -0.004 120.423 120.400 0.045 0.000 2.116 28 D HA -0.224 4.415 4.640 -0.000 0.000 0.193 28 D C 1.842 178.106 176.300 -0.061 0.000 0.998 28 D CA 1.428 55.434 54.000 0.010 0.000 0.836 28 D CB -1.223 39.579 40.800 0.004 0.000 0.951 28 D HN 0.319 nan 8.370 nan 0.000 0.449 29 H N -1.177 117.743 119.070 -0.249 0.000 2.431 29 H HA -0.191 4.365 4.556 -0.000 0.000 0.297 29 H C 1.350 176.350 175.328 -0.547 0.000 1.115 29 H CA 1.724 57.501 56.048 -0.452 0.000 1.277 29 H CB -0.141 29.212 29.762 -0.682 0.000 1.372 29 H HN 0.314 nan 8.280 nan 0.000 0.516 30 Y N -2.000 118.223 120.300 -0.128 0.000 2.441 30 Y HA 0.025 4.574 4.550 -0.000 0.000 0.288 30 Y C 2.591 178.483 175.900 -0.014 0.000 1.118 30 Y CA 0.557 58.609 58.100 -0.079 0.000 1.215 30 Y CB -0.057 38.419 38.460 0.028 0.000 1.118 30 Y HN 0.007 nan 8.280 nan 0.000 0.547 31 V N -0.180 119.812 119.914 0.130 0.000 2.231 31 V HA -0.365 3.755 4.120 -0.000 0.000 0.248 31 V C 2.186 178.293 176.094 0.021 0.000 1.054 31 V CA 2.381 64.726 62.300 0.075 0.000 1.015 31 V CB -1.113 30.748 31.823 0.062 0.000 0.638 31 V HN 0.402 nan 8.190 nan 0.000 0.444 32 S N -0.325 115.358 115.700 -0.029 0.000 2.421 32 S HA -0.361 4.109 4.470 -0.000 0.000 0.239 32 S C 1.667 176.228 174.600 -0.065 0.000 1.054 32 S CA 2.120 60.281 58.200 -0.064 0.000 1.035 32 S CB -0.452 62.673 63.200 -0.125 0.000 0.840 32 S HN 0.798 nan 8.310 nan 0.000 0.475 33 Q N -0.144 119.619 119.800 -0.062 0.000 2.282 33 Q HA 0.352 4.692 4.340 -0.000 0.000 0.206 33 Q C 1.010 177.038 176.000 0.045 0.000 0.878 33 Q CA 0.189 55.977 55.803 -0.025 0.000 0.944 33 Q CB 0.438 29.150 28.738 -0.043 0.000 1.100 33 Q HN 0.535 nan 8.270 nan 0.000 0.509 34 G N 2.397 111.237 108.800 0.067 0.000 2.338 34 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.296 34 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.296 34 G C -0.393 174.616 174.900 0.181 0.000 1.040 34 G CA 0.296 45.462 45.100 0.111 0.000 1.004 34 G HN 0.020 nan 8.290 nan 0.000 0.509 35 K N -1.090 119.445 120.400 0.224 0.000 2.318 35 K HA 0.452 4.772 4.320 -0.000 0.000 0.249 35 K C -0.068 176.751 176.600 0.364 0.000 0.942 35 K CA -0.986 55.490 56.287 0.316 0.000 0.808 35 K CB 1.372 34.064 32.500 0.320 0.000 1.189 35 K HN 0.156 nan 8.250 nan 0.000 0.428 36 W N 2.600 123.954 121.300 0.090 0.000 2.126 36 W HA 0.237 4.897 4.660 -0.000 0.000 0.346 36 W C 0.489 177.016 176.519 0.013 0.000 1.279 36 W CA 0.019 57.378 57.345 0.023 0.000 1.259 36 W CB 0.108 29.566 29.460 -0.003 0.000 1.133 36 W HN 0.459 nan 8.180 nan 0.000 0.592 37 F N -0.358 119.532 119.950 -0.099 0.000 2.588 37 F HA 0.777 5.304 4.527 -0.000 0.000 0.310 37 F C -1.296 174.383 175.800 -0.202 0.000 1.082 37 F CA -1.749 56.047 58.000 -0.339 0.000 0.929 37 F CB 0.637 39.088 39.000 -0.914 0.000 1.254 37 F HN -0.063 nan 8.300 nan 0.000 0.455 38 V N 4.087 123.953 119.914 -0.080 0.000 2.370 38 V HA 0.438 4.558 4.120 -0.000 0.000 0.283 38 V C -0.513 175.580 176.094 -0.001 0.000 1.023 38 V CA -0.656 61.612 62.300 -0.053 0.000 0.857 38 V CB 1.365 33.147 31.823 -0.068 0.000 0.985 38 V HN 0.881 nan 8.190 nan 0.000 0.443 39 L N 7.087 128.359 121.223 0.082 0.000 2.296 39 L HA 0.766 5.105 4.340 -0.000 0.000 0.286 39 L C -1.049 175.901 176.870 0.134 0.000 1.023 39 L CA -0.345 54.498 54.840 0.005 0.000 0.812 39 L CB 0.928 43.058 42.059 0.120 0.000 1.223 39 L HN 0.692 nan 8.230 nan 0.000 0.421 40 F N 1.728 121.650 119.950 -0.047 0.000 2.556 40 F HA 0.773 5.300 4.527 -0.000 0.000 0.314 40 F C -0.485 175.308 175.800 -0.012 0.000 1.106 40 F CA -0.748 57.236 58.000 -0.027 0.000 0.911 40 F CB 1.343 40.294 39.000 -0.081 0.000 1.190 40 F HN 0.256 nan 8.300 nan 0.000 0.448 41 S N 1.708 117.412 115.700 0.007 0.000 2.638 41 S HA 0.623 5.093 4.470 -0.000 0.000 0.298 41 S C -1.301 173.086 174.600 -0.355 0.000 1.111 41 S CA -0.765 57.416 58.200 -0.031 0.000 1.027 41 S CB 1.230 64.501 63.200 0.118 0.000 1.064 41 S HN 0.700 nan 8.310 nan 0.000 0.525 42 H N 0.118 119.331 119.070 0.238 0.000 2.954 42 H HA 0.258 4.814 4.556 -0.000 0.000 0.361 42 H C -2.439 172.992 175.328 0.171 0.000 1.122 42 H CA -1.561 54.620 56.048 0.221 0.000 1.217 42 H CB 1.920 31.846 29.762 0.272 0.000 1.776 42 H HN 0.282 nan 8.280 nan 0.000 0.533 43 P HA 0.018 nan 4.420 nan 0.000 0.219 43 P C -0.104 177.275 177.300 0.132 0.000 1.150 43 P CA 1.090 64.296 63.100 0.176 0.000 0.814 43 P CB 0.790 32.608 31.700 0.195 0.000 0.787 44 A N -1.747 121.121 122.820 0.079 0.000 2.566 44 A HA 0.480 4.800 4.320 -0.000 0.000 0.290 44 A C -1.635 175.750 177.584 -0.332 0.000 1.071 44 A CA -0.675 51.340 52.037 -0.038 0.000 0.658 44 A CB 0.316 19.290 19.000 -0.044 0.000 1.285 44 A HN -0.227 nan 8.150 nan 0.000 0.427 45 D N -0.507 119.600 120.400 -0.488 0.000 2.348 45 D HA 0.605 5.244 4.640 -0.000 0.000 0.249 45 D C -0.051 175.476 176.300 -1.288 0.000 1.110 45 D CA 0.247 53.435 54.000 -1.352 0.000 0.967 45 D CB -0.027 40.430 40.800 -0.571 0.000 1.139 45 D HN 0.536 nan 8.370 nan 0.000 0.466 46 F N -1.175 117.483 119.950 -2.154 0.000 3.039 46 F HA -0.232 4.295 4.527 -0.001 0.000 0.287 46 F C 0.306 175.676 175.800 -0.717 0.000 0.956 46 F CA 0.459 57.751 58.000 -1.180 0.000 0.971 46 F CB -2.021 36.552 39.000 -0.712 0.000 0.943 46 F HN 0.216 nan 8.300 nan 0.000 0.766 47 T N -2.756 111.470 114.554 -0.546 0.000 2.876 47 T HA 0.588 4.938 4.350 -0.000 0.000 0.289 47 T C -1.563 173.070 174.700 -0.112 0.000 1.014 47 T CA -1.677 60.275 62.100 -0.247 0.000 0.986 47 T CB 3.000 71.748 68.868 -0.200 0.000 1.021 47 T HN -0.180 nan 8.240 nan 0.000 0.458 48 P HA 0.038 nan 4.420 nan 0.000 0.219 48 P C 1.660 178.980 177.300 0.033 0.000 1.154 48 P CA 0.319 63.418 63.100 -0.001 0.000 0.826 48 P CB -0.081 31.614 31.700 -0.010 0.000 0.795 49 V N 0.191 120.123 119.914 0.031 0.000 2.407 49 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 49 V C 2.821 178.961 176.094 0.075 0.000 1.055 49 V CA 1.850 64.182 62.300 0.053 0.000 1.049 49 V CB -1.576 30.282 31.823 0.059 0.000 0.662 49 V HN 0.164 nan 8.190 nan 0.000 0.455 50 C N -0.392 118.956 119.300 0.079 0.000 2.446 50 C HA -0.139 4.321 4.460 -0.000 0.000 0.277 50 C C 3.005 177.837 174.990 -0.263 0.000 1.275 50 C CA 1.679 60.693 59.018 -0.007 0.000 1.727 50 C CB -1.143 26.623 27.740 0.045 0.000 2.010 50 C HN 0.604 nan 8.230 nan 0.000 0.486 51 T N 0.815 115.350 114.554 -0.031 0.000 2.821 51 T HA -0.161 4.188 4.350 -0.000 0.000 0.267 51 T C 1.929 176.662 174.700 0.055 0.000 1.046 51 T CA 2.195 64.288 62.100 -0.011 0.000 1.139 51 T CB -0.500 68.493 68.868 0.207 0.000 0.871 51 T HN 0.830 nan 8.240 nan 0.000 0.454 52 T N 0.406 115.006 114.554 0.078 0.000 2.821 52 T HA -0.023 4.327 4.350 -0.000 0.000 0.267 52 T C 1.766 176.525 174.700 0.098 0.000 1.046 52 T CA 1.161 63.317 62.100 0.093 0.000 1.139 52 T CB -0.281 68.626 68.868 0.066 0.000 0.871 52 T HN 0.398 nan 8.240 nan 0.000 0.454 53 E N 0.023 120.288 120.200 0.109 0.000 2.072 53 E HA -0.000 4.349 4.350 -0.000 0.000 0.191 53 E C 1.857 178.722 176.600 0.442 0.000 0.985 53 E CA 0.952 57.460 56.400 0.180 0.000 0.801 53 E CB -0.211 29.661 29.700 0.286 0.000 0.750 53 E HN 0.404 nan 8.360 nan 0.000 0.452 54 F N 0.346 120.418 119.950 0.203 0.000 2.091 54 F HA -0.213 4.314 4.527 -0.001 0.000 0.299 54 F C 2.298 178.234 175.800 0.226 0.000 1.103 54 F CA 0.732 58.881 58.000 0.247 0.000 1.228 54 F CB -1.124 37.826 39.000 -0.083 0.000 0.984 54 F HN -0.064 nan 8.300 nan 0.000 0.477 55 V N -0.960 119.153 119.914 0.331 0.000 2.343 55 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 55 V C 2.587 178.792 176.094 0.184 0.000 1.051 55 V CA 1.984 64.410 62.300 0.210 0.000 1.036 55 V CB -0.879 31.039 31.823 0.159 0.000 0.654 55 V HN 0.419 nan 8.190 nan 0.000 0.451 56 S N -0.861 114.916 115.700 0.129 0.000 2.383 56 S HA -0.153 4.317 4.470 -0.000 0.000 0.227 56 S C 1.903 176.522 174.600 0.031 0.000 1.026 56 S CA 1.453 59.664 58.200 0.019 0.000 0.981 56 S CB -0.439 62.697 63.200 -0.107 0.000 0.818 56 S HN 0.530 nan 8.310 nan 0.000 0.472 57 F N 1.695 121.697 119.950 0.086 0.000 2.102 57 F HA -0.013 4.514 4.527 -0.000 0.000 0.298 57 F C 2.713 178.685 175.800 0.286 0.000 1.105 57 F CA 1.001 59.048 58.000 0.079 0.000 1.239 57 F CB -0.500 38.394 39.000 -0.175 0.000 0.991 57 F HN 0.308 nan 8.300 nan 0.000 0.474 58 A N 0.142 123.285 122.820 0.539 0.000 1.972 58 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 58 A C 2.178 179.941 177.584 0.299 0.000 1.169 58 A CA 1.200 53.475 52.037 0.396 0.000 0.635 58 A CB -0.546 18.558 19.000 0.173 0.000 0.810 58 A HN 0.295 nan 8.150 nan 0.000 0.446 59 R N -0.710 119.928 120.500 0.229 0.000 2.115 59 R HA -0.018 4.322 4.340 -0.000 0.000 0.230 59 R C 1.390 177.799 176.300 0.183 0.000 1.111 59 R CA 1.176 57.374 56.100 0.163 0.000 0.976 59 R CB -0.175 30.186 30.300 0.103 0.000 0.870 59 R HN 0.405 nan 8.270 nan 0.000 0.445 60 R N -0.077 120.565 120.500 0.237 0.000 2.426 60 R HA 0.019 4.358 4.340 -0.000 0.000 0.263 60 R C 1.206 177.727 176.300 0.368 0.000 0.961 60 R CA -0.111 56.111 56.100 0.203 0.000 1.086 60 R CB 0.077 30.454 30.300 0.128 0.000 1.186 60 R HN 0.282 nan 8.270 nan 0.000 0.537 61 Y N 0.603 121.075 120.300 0.286 0.000 2.293 61 Y HA -0.138 4.411 4.550 -0.000 0.000 0.291 61 Y C 1.844 177.904 175.900 0.266 0.000 1.137 61 Y CA 1.389 59.692 58.100 0.338 0.000 1.202 61 Y CB 0.347 38.977 38.460 0.284 0.000 0.990 61 Y HN -0.057 nan 8.280 nan 0.000 0.537 62 E N 0.428 120.737 120.200 0.182 0.000 2.230 62 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 62 E C 1.602 178.195 176.600 -0.011 0.000 0.987 62 E CA 1.065 57.499 56.400 0.057 0.000 0.841 62 E CB -0.275 29.520 29.700 0.159 0.000 0.783 62 E HN 0.484 nan 8.360 nan 0.000 0.481 63 D N -0.722 119.665 120.400 -0.021 0.000 2.144 63 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 63 D C 1.491 177.653 176.300 -0.231 0.000 0.984 63 D CA 0.869 54.788 54.000 -0.135 0.000 0.834 63 D CB -0.168 40.479 40.800 -0.254 0.000 0.955 63 D HN 0.235 nan 8.370 nan 0.000 0.465 64 F N 0.816 120.690 119.950 -0.127 0.000 2.187 64 F HA -0.069 4.458 4.527 -0.000 0.000 0.295 64 F C 2.592 178.293 175.800 -0.165 0.000 1.091 64 F CA 0.483 58.396 58.000 -0.144 0.000 1.308 64 F CB -0.055 38.869 39.000 -0.128 0.000 1.030 64 F HN -0.174 nan 8.300 nan 0.000 0.487 65 Q N 0.234 119.995 119.800 -0.065 0.000 2.152 65 Q HA -0.229 4.111 4.340 -0.000 0.000 0.206 65 Q C 2.211 178.191 176.000 -0.034 0.000 0.985 65 Q CA 1.383 57.122 55.803 -0.106 0.000 0.863 65 Q CB -0.522 28.088 28.738 -0.214 0.000 0.904 65 Q HN 0.407 nan 8.270 nan 0.000 0.422 66 R N 0.034 120.514 120.500 -0.033 0.000 2.193 66 R HA 0.065 4.405 4.340 -0.000 0.000 0.213 66 R C 2.043 178.326 176.300 -0.029 0.000 1.055 66 R CA 0.258 56.346 56.100 -0.019 0.000 0.995 66 R CB 0.110 30.402 30.300 -0.014 0.000 0.893 66 R HN 0.187 nan 8.270 nan 0.000 0.459 67 L N -0.566 120.628 121.223 -0.048 0.000 2.554 67 L HA 0.180 4.520 4.340 -0.000 0.000 0.226 67 L C 0.811 177.631 176.870 -0.085 0.000 1.137 67 L CA 0.529 55.316 54.840 -0.088 0.000 0.863 67 L CB 0.150 42.132 42.059 -0.129 0.000 0.985 67 L HN 0.462 nan 8.230 nan 0.000 0.451 68 G N 1.062 109.854 108.800 -0.013 0.000 2.248 68 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.263 68 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.263 68 G C -0.273 174.689 174.900 0.103 0.000 1.082 68 G CA -0.008 45.119 45.100 0.045 0.000 0.863 68 G HN 0.110 nan 8.290 nan 0.000 0.495 69 V N 0.464 120.441 119.914 0.105 0.000 2.444 69 V HA 0.471 4.591 4.120 -0.000 0.000 0.294 69 V C -0.238 175.902 176.094 0.077 0.000 1.022 69 V CA -1.150 61.246 62.300 0.161 0.000 0.850 69 V CB 1.834 33.807 31.823 0.249 0.000 0.992 69 V HN 0.279 nan 8.190 nan 0.000 0.426 70 D N 3.745 124.174 120.400 0.050 0.000 2.264 70 D HA 0.576 5.216 4.640 -0.000 0.000 0.249 70 D C -0.280 175.905 176.300 -0.192 0.000 1.070 70 D CA -0.024 53.962 54.000 -0.022 0.000 0.912 70 D CB 1.717 42.556 40.800 0.065 0.000 1.193 70 D HN 0.322 nan 8.370 nan 0.000 0.427 71 L N 1.771 122.881 121.223 -0.188 0.000 2.325 71 L HA 0.613 4.953 4.340 -0.000 0.000 0.278 71 L C -0.234 176.412 176.870 -0.373 0.000 1.023 71 L CA -0.869 53.737 54.840 -0.390 0.000 0.811 71 L CB 1.670 43.333 42.059 -0.660 0.000 1.249 71 L HN 0.237 nan 8.230 nan 0.000 0.431 72 I N 1.168 121.410 120.570 -0.548 0.000 2.610 72 I HA 0.604 4.774 4.170 -0.000 0.000 0.289 72 I C -0.141 175.353 176.117 -1.039 0.000 1.163 72 I CA -0.101 60.876 61.300 -0.539 0.000 1.044 72 I CB 1.778 39.568 38.000 -0.350 0.000 1.251 72 I HN 0.586 nan 8.210 nan 0.000 0.424 73 G N 7.083 115.320 108.800 -0.938 0.000 2.477 73 G HA2 0.580 4.540 3.960 -0.000 0.000 0.304 73 G HA3 0.580 4.540 3.960 -0.000 0.000 0.304 73 G C -1.574 173.127 174.900 -0.332 0.000 1.175 73 G CA -0.530 43.996 45.100 -0.957 0.000 0.907 73 G HN 0.474 nan 8.290 nan 0.000 0.509 74 L N 0.835 122.006 121.223 -0.088 0.000 2.409 74 L HA 0.765 5.105 4.340 -0.000 0.000 0.272 74 L C -0.741 176.287 176.870 0.263 0.000 0.980 74 L CA -0.521 54.367 54.840 0.080 0.000 0.826 74 L CB 1.515 43.605 42.059 0.050 0.000 1.268 74 L HN 0.624 nan 8.230 nan 0.000 0.407 75 S N 3.109 118.988 115.700 0.297 0.000 2.556 75 S HA 0.579 5.049 4.470 -0.000 0.000 0.271 75 S C -0.785 174.007 174.600 0.320 0.000 1.135 75 S CA -0.446 57.956 58.200 0.337 0.000 0.858 75 S CB 1.907 65.311 63.200 0.340 0.000 1.114 75 S HN 0.337 nan 8.310 nan 0.000 0.468 76 V N 4.377 124.431 119.914 0.233 0.000 2.008 76 V HA 0.407 4.527 4.120 -0.000 0.000 0.262 76 V C -0.236 175.956 176.094 0.165 0.000 1.580 76 V CA 0.145 62.544 62.300 0.164 0.000 1.515 76 V CB -1.174 30.714 31.823 0.109 0.000 1.474 76 V HN 0.701 nan 8.190 nan 0.000 0.504 77 D N 0.187 120.723 120.400 0.227 0.000 2.759 77 D HA 0.405 5.044 4.640 -0.000 0.000 0.321 77 D C -0.309 175.946 176.300 -0.075 0.000 1.267 77 D CA -0.315 53.776 54.000 0.152 0.000 0.933 77 D CB 2.314 43.260 40.800 0.243 0.000 1.431 77 D HN 0.408 nan 8.370 nan 0.000 0.504 78 S N -0.808 114.833 115.700 -0.100 0.000 2.646 78 S HA 0.246 4.716 4.470 -0.000 0.000 0.276 78 S C 1.265 175.576 174.600 -0.481 0.000 1.222 78 S CA -0.624 57.449 58.200 -0.212 0.000 1.014 78 S CB 1.615 64.840 63.200 0.042 0.000 0.991 78 S HN 0.303 nan 8.310 nan 0.000 0.533 79 V N 1.494 121.057 119.914 -0.584 0.000 2.317 79 V HA -0.203 3.917 4.120 -0.000 0.000 0.251 79 V C 1.788 177.667 176.094 -0.359 0.000 1.065 79 V CA 2.158 64.107 62.300 -0.585 0.000 1.049 79 V CB -1.121 30.327 31.823 -0.625 0.000 0.651 79 V HN 0.871 nan 8.190 nan 0.000 0.450 80 F N 0.257 120.208 119.950 0.002 0.000 2.171 80 F HA -0.135 4.391 4.527 -0.001 0.000 0.300 80 F C 2.854 178.739 175.800 0.143 0.000 1.090 80 F CA 1.597 59.639 58.000 0.071 0.000 1.293 80 F CB -0.816 38.216 39.000 0.052 0.000 1.013 80 F HN 0.267 nan 8.300 nan 0.000 0.486 81 S N -0.782 115.090 115.700 0.288 0.000 2.387 81 S HA -0.173 4.297 4.470 -0.000 0.000 0.226 81 S C 1.957 176.818 174.600 0.435 0.000 1.026 81 S CA 1.051 59.469 58.200 0.363 0.000 0.972 81 S CB -0.424 62.967 63.200 0.318 0.000 0.814 81 S HN 0.332 nan 8.310 nan 0.000 0.477 82 H N 1.743 120.938 119.070 0.207 0.000 2.319 82 H HA 0.064 4.620 4.556 -0.000 0.000 0.299 82 H C 2.062 177.496 175.328 0.177 0.000 1.092 82 H CA 1.715 57.898 56.048 0.226 0.000 1.302 82 H CB -0.723 29.106 29.762 0.112 0.000 1.373 82 H HN 0.424 nan 8.280 nan 0.000 0.497 83 I N 0.437 121.172 120.570 0.274 0.000 2.226 83 I HA -0.250 3.919 4.170 -0.000 0.000 0.245 83 I C 2.086 178.350 176.117 0.244 0.000 1.100 83 I CA 1.181 62.602 61.300 0.201 0.000 1.374 83 I CB -0.164 37.933 38.000 0.162 0.000 1.057 83 I HN 0.146 nan 8.210 nan 0.000 0.413 84 K N -0.197 120.398 120.400 0.326 0.000 2.148 84 K HA -0.204 4.116 4.320 -0.000 0.000 0.204 84 K C 1.770 178.665 176.600 0.492 0.000 1.050 84 K CA 1.022 57.560 56.287 0.418 0.000 0.942 84 K CB -0.526 32.274 32.500 0.499 0.000 0.724 84 K HN 0.420 nan 8.250 nan 0.000 0.446 85 W N 2.956 124.250 121.300 -0.010 0.000 2.355 85 W HA -0.116 4.543 4.660 -0.000 0.000 0.309 85 W C 1.686 178.199 176.519 -0.010 0.000 1.206 85 W CA 1.194 58.291 57.345 -0.413 0.000 1.284 85 W CB -0.266 28.800 29.460 -0.655 0.000 1.145 85 W HN -0.025 nan 8.180 nan 0.000 0.502 86 K N -0.101 120.350 120.400 0.084 0.000 2.097 86 K HA -0.187 4.132 4.320 -0.000 0.000 0.206 86 K C 1.943 178.597 176.600 0.090 0.000 1.049 86 K CA 1.712 57.977 56.287 -0.035 0.000 0.933 86 K CB -0.387 32.055 32.500 -0.097 0.000 0.717 86 K HN 0.236 nan 8.250 nan 0.000 0.442 87 E N -0.300 120.009 120.200 0.181 0.000 2.077 87 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 87 E C 1.712 178.488 176.600 0.294 0.000 0.989 87 E CA 1.078 57.597 56.400 0.198 0.000 0.800 87 E CB -0.101 29.732 29.700 0.222 0.000 0.746 87 E HN 0.406 nan 8.360 nan 0.000 0.452 88 W N 0.967 122.426 121.300 0.266 0.000 2.388 88 W HA -0.105 4.554 4.660 -0.000 0.000 0.294 88 W C 1.741 178.456 176.519 0.327 0.000 1.212 88 W CA 0.974 58.556 57.345 0.396 0.000 1.271 88 W CB -0.026 29.719 29.460 0.475 0.000 1.126 88 W HN -0.044 nan 8.180 nan 0.000 0.535 89 I N 0.585 121.500 120.570 0.575 0.000 2.202 89 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 89 I C 2.445 178.604 176.117 0.070 0.000 1.091 89 I CA 2.078 63.596 61.300 0.363 0.000 1.368 89 I CB -0.658 37.466 38.000 0.206 0.000 1.058 89 I HN 0.025 nan 8.210 nan 0.000 0.410 90 E N 1.113 121.334 120.200 0.035 0.000 2.085 90 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 90 E C 2.296 178.837 176.600 -0.100 0.000 0.994 90 E CA 1.540 57.920 56.400 -0.033 0.000 0.801 90 E CB -0.045 29.637 29.700 -0.030 0.000 0.743 90 E HN 0.266 nan 8.360 nan 0.000 0.453 91 R N -0.795 119.622 120.500 -0.139 0.000 2.062 91 R HA -0.101 4.239 4.340 -0.000 0.000 0.229 91 R C 2.142 178.147 176.300 -0.493 0.000 1.128 91 R CA 1.858 57.780 56.100 -0.297 0.000 0.960 91 R CB -0.151 29.961 30.300 -0.313 0.000 0.855 91 R HN 0.372 nan 8.270 nan 0.000 0.432 92 H N -1.063 117.671 119.070 -0.560 0.000 2.547 92 H HA 0.140 4.696 4.556 -0.000 0.000 0.272 92 H C 1.687 176.802 175.328 -0.355 0.000 0.971 92 H CA 1.063 56.743 56.048 -0.614 0.000 1.245 92 H CB 0.672 29.674 29.762 -1.268 0.000 1.440 92 H HN 0.269 nan 8.280 nan 0.000 0.540 93 I N -0.768 119.704 120.570 -0.163 0.000 3.939 93 I HA 0.109 4.279 4.170 -0.000 0.000 0.313 93 I C 1.316 177.419 176.117 -0.024 0.000 1.274 93 I CA 0.615 61.901 61.300 -0.023 0.000 1.301 93 I CB 0.821 38.867 38.000 0.077 0.000 1.105 93 I HN 0.273 nan 8.210 nan 0.000 0.427 94 G N 2.002 110.768 108.800 -0.058 0.000 2.132 94 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.234 94 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.234 94 G C -0.021 174.862 174.900 -0.029 0.000 0.989 94 G CA -0.078 44.991 45.100 -0.051 0.000 0.676 94 G HN 0.153 nan 8.290 nan 0.000 0.522 95 V N 0.834 120.737 119.914 -0.018 0.000 2.409 95 V HA 0.488 4.608 4.120 -0.000 0.000 0.290 95 V C 0.729 176.800 176.094 -0.039 0.000 1.017 95 V CA -0.958 61.336 62.300 -0.010 0.000 0.841 95 V CB 1.538 33.377 31.823 0.027 0.000 1.003 95 V HN 0.449 nan 8.190 nan 0.000 0.426 96 R N 4.664 125.126 120.500 -0.064 0.000 2.442 96 R HA 0.363 4.703 4.340 -0.000 0.000 0.291 96 R C -0.614 175.584 176.300 -0.170 0.000 1.069 96 R CA -0.459 55.577 56.100 -0.107 0.000 1.022 96 R CB 0.529 30.764 30.300 -0.109 0.000 0.976 96 R HN 0.524 nan 8.270 nan 0.000 0.443 97 I N 8.152 128.567 120.570 -0.257 0.000 2.301 97 I HA 0.190 4.360 4.170 -0.000 0.000 0.292 97 I C -1.630 174.146 176.117 -0.569 0.000 1.046 97 I CA -2.651 58.352 61.300 -0.494 0.000 1.282 97 I CB 1.191 38.792 38.000 -0.666 0.000 1.409 97 I HN 0.598 nan 8.210 nan 0.000 0.484 98 P HA 0.085 nan 4.420 nan 0.000 0.245 98 P C -0.127 177.077 177.300 -0.159 0.000 1.203 98 P CA 0.415 63.293 63.100 -0.370 0.000 0.792 98 P CB 0.102 31.451 31.700 -0.586 0.000 0.997 99 F N -0.388 119.498 119.950 -0.108 0.000 2.440 99 F HA 0.766 5.293 4.527 -0.001 0.000 0.328 99 F C -2.598 172.951 175.800 -0.419 0.000 1.070 99 F CA -3.967 53.971 58.000 -0.104 0.000 1.011 99 F CB -0.759 38.187 39.000 -0.090 0.000 1.226 99 F HN -0.345 nan 8.300 nan 0.000 0.491 100 P HA 0.243 nan 4.420 nan 0.000 0.271 100 P C -0.698 176.419 177.300 -0.305 0.000 1.218 100 P CA 0.139 62.871 63.100 -0.613 0.000 0.780 100 P CB 1.169 32.622 31.700 -0.412 0.000 0.901 101 I N 3.104 123.510 120.570 -0.273 0.000 2.389 101 I HA 0.310 4.480 4.170 -0.000 0.000 0.288 101 I C 0.662 176.797 176.117 0.031 0.000 0.999 101 I CA -1.096 60.117 61.300 -0.144 0.000 1.129 101 I CB 1.182 39.059 38.000 -0.204 0.000 1.288 101 I HN 0.150 nan 8.210 nan 0.000 0.444 102 I N 5.576 126.146 120.570 0.000 0.000 2.662 102 I HA 0.059 4.229 4.170 -0.000 0.000 0.285 102 I C 0.980 177.203 176.117 0.177 0.000 1.161 102 I CA 0.250 61.571 61.300 0.034 0.000 1.415 102 I CB 0.561 38.559 38.000 -0.003 0.000 1.385 102 I HN 0.649 nan 8.210 nan 0.000 0.552 103 A N 5.086 127.918 122.820 0.020 0.000 2.437 103 A HA 0.165 4.485 4.320 -0.000 0.000 0.303 103 A C 0.140 177.702 177.584 -0.037 0.000 1.324 103 A CA -0.203 51.752 52.037 -0.135 0.000 0.983 103 A CB -0.213 18.584 19.000 -0.338 0.000 1.142 103 A HN 0.746 nan 8.150 nan 0.000 0.541 104 D N 3.595 124.024 120.400 0.048 0.000 3.018 104 D HA 0.253 4.893 4.640 -0.000 0.000 0.331 104 D C -2.363 173.964 176.300 0.044 0.000 1.334 104 D CA -1.682 52.345 54.000 0.045 0.000 0.900 104 D CB 0.683 41.528 40.800 0.075 0.000 1.059 104 D HN 0.322 nan 8.370 nan 0.000 0.498 105 P HA 0.058 nan 4.420 nan 0.000 0.275 105 P C 0.173 177.485 177.300 0.020 0.000 1.228 105 P CA 0.246 63.359 63.100 0.022 0.000 0.786 105 P CB 1.473 33.178 31.700 0.008 0.000 0.927 106 Q N 0.848 120.661 119.800 0.023 0.000 2.788 106 Q HA -0.197 4.142 4.340 -0.000 0.000 0.157 106 Q C 1.049 177.061 176.000 0.019 0.000 0.731 106 Q CA 1.258 57.071 55.803 0.017 0.000 1.180 106 Q CB -2.245 26.500 28.738 0.012 0.000 1.009 106 Q HN 0.936 nan 8.270 nan 0.000 1.074 107 G N -0.090 108.727 108.800 0.029 0.000 2.198 107 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.260 107 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.260 107 G C 0.497 175.413 174.900 0.027 0.000 1.025 107 G CA 1.353 46.475 45.100 0.036 0.000 0.769 107 G HN 0.387 nan 8.290 nan 0.000 0.507 108 T N -0.181 114.384 114.554 0.018 0.000 2.635 108 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 108 T C 2.585 177.290 174.700 0.008 0.000 1.040 108 T CA 1.922 64.028 62.100 0.010 0.000 1.156 108 T CB -0.183 68.688 68.868 0.004 0.000 0.863 108 T HN 0.363 nan 8.240 nan 0.000 0.430 109 V N 1.618 121.540 119.914 0.014 0.000 2.379 109 V HA -0.094 4.026 4.120 -0.000 0.000 0.245 109 V C 2.914 179.016 176.094 0.013 0.000 1.044 109 V CA 1.469 63.775 62.300 0.009 0.000 1.036 109 V CB -1.299 30.537 31.823 0.021 0.000 0.664 109 V HN 0.531 nan 8.190 nan 0.000 0.453 110 A N -0.007 122.837 122.820 0.041 0.000 1.908 110 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 110 A C 2.394 180.009 177.584 0.052 0.000 1.181 110 A CA 2.319 54.395 52.037 0.066 0.000 0.627 110 A CB -0.567 18.484 19.000 0.085 0.000 0.818 110 A HN 0.481 nan 8.150 nan 0.000 0.445 111 R N -0.992 119.527 120.500 0.031 0.000 2.073 111 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 111 R C 2.444 178.746 176.300 0.005 0.000 1.134 111 R CA 1.706 57.818 56.100 0.020 0.000 0.952 111 R CB -0.229 30.077 30.300 0.011 0.000 0.850 111 R HN 0.475 nan 8.270 nan 0.000 0.433 112 R N 0.410 120.901 120.500 -0.014 0.000 2.159 112 R HA -0.085 4.255 4.340 -0.000 0.000 0.237 112 R C 1.561 177.819 176.300 -0.069 0.000 1.131 112 R CA 1.437 57.509 56.100 -0.045 0.000 0.982 112 R CB -0.203 30.060 30.300 -0.063 0.000 0.868 112 R HN 0.288 nan 8.270 nan 0.000 0.453 113 L N -1.551 119.643 121.223 -0.049 0.000 2.585 113 L HA 0.325 4.664 4.340 -0.000 0.000 0.226 113 L C 1.000 177.938 176.870 0.113 0.000 1.113 113 L CA 0.398 55.212 54.840 -0.044 0.000 0.876 113 L CB 0.458 42.449 42.059 -0.114 0.000 1.072 113 L HN 0.572 nan 8.230 nan 0.000 0.468 114 G N 0.221 109.073 108.800 0.086 0.000 2.134 114 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.209 114 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.209 114 G C 0.512 175.474 174.900 0.102 0.000 0.993 114 G CA -0.053 45.099 45.100 0.087 0.000 0.669 114 G HN 0.255 nan 8.290 nan 0.000 0.519 115 L N -0.711 120.591 121.223 0.132 0.000 2.607 115 L HA 0.616 4.956 4.340 -0.000 0.000 0.228 115 L C 1.108 178.031 176.870 0.089 0.000 1.123 115 L CA 0.298 55.228 54.840 0.151 0.000 0.890 115 L CB 0.124 42.312 42.059 0.216 0.000 1.103 115 L HN 0.309 nan 8.230 nan 0.000 0.468 122 T N -2.802 111.660 114.554 -0.153 0.000 5.284 122 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 122 T C 0.841 175.540 174.700 -0.002 0.000 2.220 122 T CA 1.224 63.267 62.100 -0.094 0.000 3.808 122 T CB -1.583 67.235 68.868 -0.083 0.000 0.169 122 T HN 0.751 nan 8.240 nan 0.000 0.466 123 H N 1.691 120.788 119.070 0.046 0.000 2.495 123 H HA 0.116 4.672 4.556 -0.000 0.000 0.287 123 H C 2.566 177.935 175.328 0.068 0.000 1.033 123 H CA 2.014 58.093 56.048 0.053 0.000 1.307 123 H CB -0.562 29.224 29.762 0.040 0.000 1.401 123 H HN 0.743 nan 8.280 nan 0.000 0.555 124 T N -1.312 113.342 114.554 0.167 0.000 2.962 124 T HA -0.031 4.318 4.350 -0.000 0.000 0.270 124 T C 1.158 175.947 174.700 0.149 0.000 1.088 124 T CA 0.223 62.399 62.100 0.128 0.000 1.127 124 T CB -0.737 68.176 68.868 0.074 0.000 0.883 124 T HN -0.050 nan 8.240 nan 0.000 0.493 125 V N 3.096 123.097 119.914 0.146 0.000 2.359 125 V HA 0.398 4.518 4.120 -0.000 0.000 0.248 125 V C 0.473 176.665 176.094 0.163 0.000 1.091 125 V CA 0.040 62.435 62.300 0.158 0.000 1.103 125 V CB -1.102 30.804 31.823 0.139 0.000 1.176 125 V HN 0.401 nan 8.190 nan 0.000 0.488 126 R N 2.228 122.841 120.500 0.189 0.000 2.756 126 R HA 0.698 5.038 4.340 -0.000 0.000 0.273 126 R C -0.241 176.176 176.300 0.194 0.000 1.030 126 R CA -0.275 55.920 56.100 0.159 0.000 0.887 126 R CB 2.207 32.623 30.300 0.192 0.000 1.274 126 R HN 0.835 nan 8.270 nan 0.000 0.461 127 G N 0.172 109.021 108.800 0.082 0.000 2.885 127 G HA2 -0.018 3.941 3.960 -0.000 0.000 0.685 127 G HA3 -0.018 3.941 3.960 -0.000 0.000 0.685 127 G C -1.667 173.168 174.900 -0.109 0.000 1.216 127 G CA -0.765 44.216 45.100 -0.199 0.000 0.790 127 G HN 0.327 nan 8.290 nan 0.000 0.631 128 V N 2.262 121.964 119.914 -0.354 0.000 2.483 128 V HA 0.726 4.845 4.120 -0.000 0.000 0.297 128 V C -0.566 175.337 176.094 -0.318 0.000 1.027 128 V CA -0.747 61.495 62.300 -0.096 0.000 0.855 128 V CB 1.446 33.272 31.823 0.005 0.000 0.995 128 V HN 0.649 nan 8.190 nan 0.000 0.424 129 F N 4.942 124.883 119.950 -0.015 0.000 2.426 129 F HA 0.614 5.141 4.527 -0.000 0.000 0.348 129 F C 0.203 175.944 175.800 -0.098 0.000 1.124 129 F CA -0.859 57.127 58.000 -0.022 0.000 1.008 129 F CB 1.272 40.325 39.000 0.087 0.000 1.139 129 F HN 0.230 nan 8.300 nan 0.000 0.452 130 I N 4.488 125.089 120.570 0.052 0.000 2.321 130 I HA 0.477 4.647 4.170 -0.000 0.000 0.291 130 I C -0.814 175.225 176.117 -0.130 0.000 0.998 130 I CA -0.793 60.508 61.300 0.002 0.000 1.227 130 I CB 1.234 39.301 38.000 0.112 0.000 1.368 130 I HN 0.215 nan 8.210 nan 0.000 0.466 131 V N 4.941 124.609 119.914 -0.409 0.000 2.588 131 V HA 0.292 4.411 4.120 -0.000 0.000 0.304 131 V C -0.429 175.191 176.094 -0.790 0.000 1.042 131 V CA -0.809 61.104 62.300 -0.646 0.000 0.877 131 V CB 1.938 33.027 31.823 -1.225 0.000 0.996 131 V HN 0.783 nan 8.190 nan 0.000 0.425 132 D N 3.950 123.770 120.400 -0.967 0.000 2.466 132 D HA 0.462 5.101 4.640 -0.000 0.000 0.262 132 D C 1.206 176.978 176.300 -0.880 0.000 1.177 132 D CA -0.092 52.889 54.000 -1.698 0.000 1.035 132 D CB 1.487 41.258 40.800 -1.715 0.000 1.105 132 D HN 0.503 nan 8.370 nan 0.000 0.551 133 A N -0.120 122.245 122.820 -0.758 0.000 2.076 133 A HA -0.172 4.147 4.320 -0.000 0.000 0.220 133 A C 2.018 179.549 177.584 -0.089 0.000 1.160 133 A CA 1.107 53.044 52.037 -0.166 0.000 0.653 133 A CB -0.636 18.422 19.000 0.097 0.000 0.801 133 A HN 0.553 nan 8.150 nan 0.000 0.455 134 R N -1.485 118.931 120.500 -0.140 0.000 2.299 134 R HA 0.192 4.532 4.340 -0.000 0.000 0.197 134 R C 1.288 177.557 176.300 -0.052 0.000 0.971 134 R CA 0.560 56.618 56.100 -0.071 0.000 1.030 134 R CB -0.103 30.157 30.300 -0.067 0.000 0.932 134 R HN 0.674 nan 8.270 nan 0.000 0.477 135 G N 0.396 109.143 108.800 -0.087 0.000 2.132 135 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.234 135 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.234 135 G C 0.009 174.898 174.900 -0.019 0.000 0.989 135 G CA -0.107 44.992 45.100 -0.002 0.000 0.676 135 G HN 0.147 nan 8.290 nan 0.000 0.522 136 V N 1.964 121.807 119.914 -0.118 0.000 2.465 136 V HA 0.418 4.538 4.120 -0.000 0.000 0.279 136 V C 1.248 177.269 176.094 -0.121 0.000 1.045 136 V CA -0.697 61.552 62.300 -0.085 0.000 0.938 136 V CB 1.453 33.222 31.823 -0.090 0.000 0.986 136 V HN 0.316 nan 8.190 nan 0.000 0.467 137 I N 6.725 127.289 120.570 -0.011 0.000 2.587 137 I HA 0.142 4.312 4.170 -0.000 0.000 0.284 137 I C 1.188 177.296 176.117 -0.015 0.000 1.134 137 I CA 0.047 61.362 61.300 0.025 0.000 1.410 137 I CB 0.315 38.411 38.000 0.160 0.000 1.392 137 I HN 0.642 nan 8.210 nan 0.000 0.545 138 R N 3.384 123.860 120.500 -0.040 0.000 2.279 138 R HA 0.288 4.627 4.340 -0.000 0.000 0.195 138 R C -0.010 176.305 176.300 0.026 0.000 0.905 138 R CA 0.344 56.435 56.100 -0.014 0.000 1.044 138 R CB 0.580 30.870 30.300 -0.017 0.000 1.056 138 R HN 0.541 nan 8.270 nan 0.000 0.535 139 T N 1.047 115.614 114.554 0.021 0.000 3.047 139 T HA 0.553 4.903 4.350 -0.000 0.000 0.340 139 T C -1.074 173.588 174.700 -0.062 0.000 1.421 139 T CA -0.540 61.565 62.100 0.007 0.000 1.090 139 T CB 2.326 71.220 68.868 0.044 0.000 1.292 139 T HN -0.113 nan 8.240 nan 0.000 0.480 140 M N 3.144 122.672 119.600 -0.121 0.000 2.446 140 M HA 0.639 5.119 4.480 -0.000 0.000 0.294 140 M C -1.556 174.574 176.300 -0.283 0.000 1.158 140 M CA -0.743 54.353 55.300 -0.340 0.000 0.899 140 M CB 2.467 34.817 32.600 -0.416 0.000 1.687 140 M HN 0.247 nan 8.290 nan 0.000 0.455 141 L N 2.387 123.330 121.223 -0.467 0.000 2.410 141 L HA 0.566 4.905 4.340 -0.000 0.000 0.270 141 L C -1.739 174.867 176.870 -0.439 0.000 0.983 141 L CA -0.622 54.088 54.840 -0.217 0.000 0.822 141 L CB 2.074 44.157 42.059 0.040 0.000 1.285 141 L HN 0.680 nan 8.230 nan 0.000 0.409 142 Y N 2.003 122.311 120.300 0.013 0.000 2.594 142 Y HA 0.397 4.947 4.550 -0.000 0.000 0.338 142 Y C -0.744 175.173 175.900 0.029 0.000 1.019 142 Y CA -0.582 57.538 58.100 0.034 0.000 1.306 142 Y CB 0.952 39.395 38.460 -0.028 0.000 1.094 142 Y HN 0.325 nan 8.280 nan 0.000 0.534 143 Y N 4.239 124.597 120.300 0.096 0.000 2.320 143 Y HA 0.394 4.944 4.550 -0.000 0.000 0.324 143 Y C -1.946 174.008 175.900 0.090 0.000 1.190 143 Y CA -2.576 55.569 58.100 0.076 0.000 1.215 143 Y CB 0.714 39.201 38.460 0.045 0.000 1.221 143 Y HN 0.327 nan 8.280 nan 0.000 0.486 144 P HA 0.070 nan 4.420 nan 0.000 0.278 144 P C 0.725 178.108 177.300 0.138 0.000 1.258 144 P CA -0.442 62.746 63.100 0.147 0.000 0.811 144 P CB 0.966 32.720 31.700 0.090 0.000 1.063 145 M N 0.939 120.601 119.600 0.103 0.000 2.143 145 M HA -0.190 4.290 4.480 -0.000 0.000 0.258 145 M C 1.542 177.875 176.300 0.055 0.000 1.071 145 M CA 2.029 57.377 55.300 0.079 0.000 1.088 145 M CB -0.321 32.301 32.600 0.038 0.000 1.360 145 M HN 0.391 nan 8.290 nan 0.000 0.404 146 E N 0.071 120.293 120.200 0.037 0.000 2.489 146 E HA -0.008 4.341 4.350 -0.000 0.000 0.193 146 E C 0.178 176.811 176.600 0.055 0.000 1.057 146 E CA 0.220 56.636 56.400 0.027 0.000 0.866 146 E CB -0.192 29.509 29.700 0.003 0.000 0.916 146 E HN 0.535 nan 8.360 nan 0.000 0.500 147 L N 1.802 123.082 121.223 0.095 0.000 2.345 147 L HA 0.457 4.797 4.340 -0.000 0.000 0.274 147 L C 0.005 176.949 176.870 0.124 0.000 0.999 147 L CA -0.720 54.199 54.840 0.131 0.000 0.849 147 L CB 1.497 43.681 42.059 0.208 0.000 1.220 147 L HN 0.047 nan 8.230 nan 0.000 0.422 148 G N 4.332 113.163 108.800 0.051 0.000 2.340 148 G HA2 0.141 4.101 3.960 -0.000 0.000 0.245 148 G HA3 0.141 4.101 3.960 -0.000 0.000 0.245 148 G C 0.164 174.947 174.900 -0.195 0.000 1.294 148 G CA -0.390 44.689 45.100 -0.035 0.000 0.896 148 G HN 0.669 nan 8.290 nan 0.000 0.522 149 R N 0.184 120.412 120.500 -0.453 0.000 2.740 149 R HA -0.003 4.336 4.340 -0.000 0.000 0.263 149 R C -0.119 175.904 176.300 -0.461 0.000 0.997 149 R CA -0.296 55.293 56.100 -0.851 0.000 1.108 149 R CB 0.414 30.305 30.300 -0.681 0.000 0.969 149 R HN 0.382 nan 8.270 nan 0.000 0.431 150 L N 3.449 124.449 121.223 -0.372 0.000 2.287 150 L HA 0.118 4.458 4.340 -0.000 0.000 0.280 150 L C 0.616 177.350 176.870 -0.227 0.000 1.055 150 L CA -0.008 54.720 54.840 -0.187 0.000 0.863 150 L CB 1.473 43.507 42.059 -0.042 0.000 1.245 150 L HN 0.508 nan 8.230 nan 0.000 0.432 151 V N 3.333 123.058 119.914 -0.315 0.000 2.626 151 V HA -0.151 3.969 4.120 -0.000 0.000 0.252 151 V C 1.626 177.565 176.094 -0.259 0.000 1.067 151 V CA 1.596 63.656 62.300 -0.401 0.000 1.081 151 V CB -0.691 30.748 31.823 -0.641 0.000 0.686 151 V HN 0.760 nan 8.190 nan 0.000 0.468 152 D N 0.207 120.481 120.400 -0.209 0.000 2.178 152 D HA -0.191 4.449 4.640 -0.000 0.000 0.201 152 D C 2.156 178.365 176.300 -0.151 0.000 0.980 152 D CA 1.408 55.282 54.000 -0.209 0.000 0.842 152 D CB 0.050 40.797 40.800 -0.088 0.000 0.948 152 D HN 0.521 nan 8.370 nan 0.000 0.472 153 E N 1.105 121.261 120.200 -0.074 0.000 2.204 153 E HA -0.101 4.248 4.350 -0.000 0.000 0.194 153 E C 2.018 178.612 176.600 -0.010 0.000 0.989 153 E CA 0.541 56.935 56.400 -0.009 0.000 0.824 153 E CB -0.334 29.386 29.700 0.033 0.000 0.756 153 E HN 0.301 nan 8.360 nan 0.000 0.477 154 I N -0.089 120.460 120.570 -0.035 0.000 2.439 154 I HA -0.202 3.967 4.170 -0.000 0.000 0.251 154 I C 2.007 178.130 176.117 0.010 0.000 1.139 154 I CA 0.554 61.886 61.300 0.053 0.000 1.438 154 I CB -0.092 37.994 38.000 0.143 0.000 1.085 154 I HN 0.150 nan 8.210 nan 0.000 0.427 155 L N 0.040 121.115 121.223 -0.247 0.000 2.027 155 L HA -0.161 4.178 4.340 -0.000 0.000 0.206 155 L C 2.734 179.450 176.870 -0.256 0.000 1.074 155 L CA 1.206 55.692 54.840 -0.591 0.000 0.745 155 L CB -0.566 40.614 42.059 -1.466 0.000 0.898 155 L HN 0.141 nan 8.230 nan 0.000 0.433 156 R N 0.545 121.022 120.500 -0.038 0.000 2.103 156 R HA -0.206 4.133 4.340 -0.000 0.000 0.242 156 R C 2.290 178.678 176.300 0.146 0.000 1.142 156 R CA 1.715 57.951 56.100 0.227 0.000 0.960 156 R CB -0.335 30.098 30.300 0.221 0.000 0.858 156 R HN 0.312 nan 8.270 nan 0.000 0.439 157 I N 0.336 120.953 120.570 0.079 0.000 2.142 157 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 157 I C 2.429 178.569 176.117 0.037 0.000 1.078 157 I CA 1.537 62.880 61.300 0.071 0.000 1.343 157 I CB -0.314 37.736 38.000 0.082 0.000 1.046 157 I HN 0.144 nan 8.210 nan 0.000 0.405 158 V N -0.607 119.310 119.914 0.005 0.000 2.407 158 V HA -0.242 3.877 4.120 -0.000 0.000 0.248 158 V C 2.478 178.432 176.094 -0.233 0.000 1.055 158 V CA 2.028 64.242 62.300 -0.143 0.000 1.049 158 V CB -0.880 30.849 31.823 -0.158 0.000 0.662 158 V HN 0.323 nan 8.190 nan 0.000 0.455 159 K N 1.951 122.303 120.400 -0.081 0.000 2.025 159 K HA 0.084 4.404 4.320 -0.000 0.000 0.207 159 K C 2.174 178.731 176.600 -0.073 0.000 1.049 159 K CA 1.986 58.251 56.287 -0.036 0.000 0.933 159 K CB -1.056 31.551 32.500 0.179 0.000 0.714 159 K HN 0.502 nan 8.250 nan 0.000 0.438 160 A N 0.573 123.365 122.820 -0.046 0.000 1.940 160 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 160 A C 2.071 179.536 177.584 -0.200 0.000 1.176 160 A CA 1.593 53.491 52.037 -0.231 0.000 0.631 160 A CB -0.680 18.218 19.000 -0.170 0.000 0.814 160 A HN 0.342 nan 8.150 nan 0.000 0.446 161 L N -0.638 120.524 121.223 -0.101 0.000 2.109 161 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 161 L C 2.239 179.104 176.870 -0.009 0.000 1.086 161 L CA 1.882 56.720 54.840 -0.004 0.000 0.760 161 L CB -0.578 41.566 42.059 0.142 0.000 0.910 161 L HN 0.351 nan 8.230 nan 0.000 0.437 162 K N -1.229 119.073 120.400 -0.164 0.000 2.137 162 K HA 0.005 4.324 4.320 -0.000 0.000 0.202 162 K C 2.005 178.554 176.600 -0.085 0.000 1.052 162 K CA 0.642 56.828 56.287 -0.167 0.000 0.961 162 K CB -0.051 32.223 32.500 -0.376 0.000 0.741 162 K HN 0.221 nan 8.250 nan 0.000 0.452 163 L N 0.154 121.304 121.223 -0.122 0.000 2.187 163 L HA -0.146 4.194 4.340 -0.000 0.000 0.213 163 L C 2.303 179.100 176.870 -0.122 0.000 1.100 163 L CA 1.341 56.108 54.840 -0.122 0.000 0.765 163 L CB -0.574 41.368 42.059 -0.195 0.000 0.904 163 L HN 0.374 nan 8.230 nan 0.000 0.437 164 G N -0.840 107.888 108.800 -0.120 0.000 2.426 164 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.214 164 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.214 164 G C 1.049 175.931 174.900 -0.030 0.000 1.156 164 G CA 0.357 45.396 45.100 -0.101 0.000 0.802 164 G HN 0.262 nan 8.290 nan 0.000 0.534 165 D N 0.920 121.329 120.400 0.015 0.000 2.097 165 D HA -0.111 4.529 4.640 -0.000 0.000 0.195 165 D C 2.986 179.310 176.300 0.039 0.000 0.989 165 D CA 1.683 55.715 54.000 0.054 0.000 0.827 165 D CB -0.203 40.675 40.800 0.130 0.000 0.966 165 D HN 0.430 nan 8.370 nan 0.000 0.456 166 S N -0.173 115.542 115.700 0.025 0.000 2.362 166 S HA -0.068 4.402 4.470 -0.000 0.000 0.221 166 S C 1.695 176.306 174.600 0.019 0.000 1.032 166 S CA 0.408 58.623 58.200 0.025 0.000 0.973 166 S CB -0.366 62.845 63.200 0.018 0.000 0.849 166 S HN 0.057 nan 8.310 nan 0.000 0.465 167 L N 1.432 122.657 121.223 0.005 0.000 2.610 167 L HA 0.344 4.684 4.340 -0.000 0.000 0.232 167 L C 0.724 177.603 176.870 0.014 0.000 1.149 167 L CA 0.632 55.479 54.840 0.011 0.000 0.872 167 L CB -1.521 40.538 42.059 0.000 0.000 0.992 167 L HN 0.362 nan 8.230 nan 0.000 0.447 168 K N 0.620 121.025 120.400 0.009 0.000 3.257 168 K HA -0.213 4.107 4.320 -0.000 0.000 0.270 168 K C -0.298 176.298 176.600 -0.006 0.000 0.984 168 K CA 0.443 56.736 56.287 0.010 0.000 0.739 168 K CB -0.790 31.725 32.500 0.026 0.000 1.351 168 K HN 0.184 nan 8.250 nan 0.000 0.463 169 R N -0.631 119.850 120.500 -0.032 0.000 2.698 169 R HA 0.608 4.948 4.340 -0.000 0.000 0.275 169 R C -0.463 175.786 176.300 -0.086 0.000 1.001 169 R CA -0.454 55.614 56.100 -0.054 0.000 0.896 169 R CB 1.855 32.121 30.300 -0.057 0.000 1.218 169 R HN 0.213 nan 8.270 nan 0.000 0.462 170 A N 1.375 124.141 122.820 -0.090 0.000 2.271 170 A HA 0.651 4.970 4.320 -0.000 0.000 0.288 170 A C -0.411 177.080 177.584 -0.155 0.000 1.094 170 A CA -0.487 51.486 52.037 -0.107 0.000 0.828 170 A CB 0.915 19.860 19.000 -0.092 0.000 1.091 170 A HN 0.317 nan 8.150 nan 0.000 0.493 171 V N 2.917 122.729 119.914 -0.170 0.000 2.448 171 V HA 0.415 4.535 4.120 -0.000 0.000 0.295 171 V C -1.993 174.040 176.094 -0.102 0.000 1.025 171 V CA -1.200 60.958 62.300 -0.236 0.000 0.859 171 V CB 1.352 32.953 31.823 -0.370 0.000 0.988 171 V HN 0.937 nan 8.190 nan 0.000 0.431 172 P HA 0.284 nan 4.420 nan 0.000 0.272 172 P C -0.164 177.182 177.300 0.076 0.000 1.240 172 P CA -0.181 62.929 63.100 0.017 0.000 0.791 172 P CB 0.806 32.539 31.700 0.055 0.000 0.978 173 A N 1.623 124.473 122.820 0.049 0.000 2.586 173 A HA -0.001 4.319 4.320 -0.000 0.000 0.231 173 A C 0.778 178.423 177.584 0.100 0.000 1.055 173 A CA 0.823 52.897 52.037 0.062 0.000 0.756 173 A CB -0.879 18.143 19.000 0.036 0.000 0.988 173 A HN 0.742 nan 8.150 nan 0.000 0.509 174 D N -1.666 118.795 120.400 0.102 0.000 3.077 174 D HA -0.191 4.449 4.640 -0.000 0.000 0.217 174 D C -0.233 176.128 176.300 0.102 0.000 1.162 174 D CA 1.683 55.731 54.000 0.080 0.000 0.943 174 D CB -2.010 38.808 40.800 0.029 0.000 1.122 174 D HN 0.785 nan 8.370 nan 0.000 0.413 175 W N 2.629 123.918 121.300 -0.018 0.000 2.223 175 W HA 0.258 4.917 4.660 -0.000 0.000 0.334 175 W C -1.557 174.952 176.519 -0.017 0.000 1.334 175 W CA -1.004 56.328 57.345 -0.021 0.000 1.246 175 W CB 0.699 30.148 29.460 -0.019 0.000 1.184 175 W HN -0.132 nan 8.180 nan 0.000 0.563 176 P HA 0.074 nan 4.420 nan 0.000 0.254 176 P C -0.679 176.259 177.300 -0.604 0.000 1.494 176 P CA 0.428 62.660 63.100 -1.446 0.000 0.961 176 P CB 0.263 30.924 31.700 -1.733 0.000 1.493 177 N N 0.963 119.483 118.700 -0.299 0.000 2.735 177 N HA 0.069 4.808 4.740 -0.000 0.000 0.312 177 N C -0.345 175.111 175.510 -0.089 0.000 1.843 177 N CA -0.130 52.816 53.050 -0.174 0.000 0.945 177 N CB 0.120 38.525 38.487 -0.137 0.000 1.299 177 N HN 0.200 nan 8.380 nan 0.000 0.489 178 N N 0.931 119.592 118.700 -0.064 0.000 2.514 178 N HA 0.027 4.767 4.740 -0.000 0.000 0.277 178 N C 0.491 175.968 175.510 -0.054 0.000 1.126 178 N CA 0.046 53.082 53.050 -0.024 0.000 0.978 178 N CB 1.349 39.847 38.487 0.019 0.000 1.106 178 N HN 0.036 nan 8.380 nan 0.000 0.461 179 E N 2.733 122.906 120.200 -0.045 0.000 2.268 179 E HA -0.051 4.299 4.350 -0.000 0.000 0.195 179 E C 1.135 177.688 176.600 -0.078 0.000 0.995 179 E CA 1.060 57.429 56.400 -0.052 0.000 0.836 179 E CB 0.173 29.852 29.700 -0.036 0.000 0.763 179 E HN 0.657 nan 8.360 nan 0.000 0.491 180 I N -0.377 120.130 120.570 -0.104 0.000 2.499 180 I HA -0.007 4.163 4.170 -0.000 0.000 0.243 180 I C 1.910 177.857 176.117 -0.283 0.000 1.085 180 I CA 0.695 61.884 61.300 -0.185 0.000 1.422 180 I CB 0.109 37.992 38.000 -0.195 0.000 1.165 180 I HN 0.066 nan 8.210 nan 0.000 0.440 181 I N -2.214 118.169 120.570 -0.312 0.000 4.147 181 I HA 0.557 4.726 4.170 -0.000 0.000 0.329 181 I C 1.177 177.191 176.117 -0.172 0.000 1.424 181 I CA 0.130 61.146 61.300 -0.473 0.000 1.127 181 I CB 0.342 37.696 38.000 -1.077 0.000 1.128 181 I HN 0.288 nan 8.210 nan 0.000 0.417 182 G N 3.208 111.947 108.800 -0.102 0.000 2.601 182 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.306 182 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.306 182 G C 0.654 175.509 174.900 -0.075 0.000 1.172 182 G CA 0.831 45.888 45.100 -0.072 0.000 0.966 182 G HN 0.605 nan 8.290 nan 0.000 0.542 183 E N 1.853 122.025 120.200 -0.046 0.000 2.442 183 E HA 0.340 4.690 4.350 -0.000 0.000 0.195 183 E C 1.670 178.480 176.600 0.350 0.000 1.030 183 E CA 0.117 56.499 56.400 -0.030 0.000 0.869 183 E CB 0.001 29.678 29.700 -0.039 0.000 0.857 183 E HN 0.778 nan 8.360 nan 0.000 0.505 184 G N 1.587 110.551 108.800 0.274 0.000 2.670 184 G HA2 0.185 4.145 3.960 -0.000 0.000 0.233 184 G HA3 0.185 4.145 3.960 -0.000 0.000 0.233 184 G C -0.270 174.824 174.900 0.324 0.000 1.251 184 G CA -0.066 45.239 45.100 0.342 0.000 0.849 184 G HN 0.014 nan 8.290 nan 0.000 0.588 185 L N 0.073 121.454 121.223 0.263 0.000 2.323 185 L HA 0.559 4.899 4.340 -0.000 0.000 0.265 185 L C -0.145 176.802 176.870 0.128 0.000 1.012 185 L CA -0.960 53.934 54.840 0.089 0.000 0.820 185 L CB 2.176 44.225 42.059 -0.015 0.000 1.334 185 L HN 0.338 nan 8.230 nan 0.000 0.427 186 I N 0.917 121.500 120.570 0.021 0.000 2.460 186 I HA 0.322 4.492 4.170 -0.000 0.000 0.298 186 I C -0.397 175.689 176.117 -0.051 0.000 0.989 186 I CA -0.869 60.437 61.300 0.010 0.000 1.173 186 I CB 2.111 40.049 38.000 -0.104 0.000 1.338 186 I HN 0.141 nan 8.210 nan 0.000 0.456 187 V N 6.982 126.835 119.914 -0.102 0.000 2.461 187 V HA 0.210 4.329 4.120 -0.000 0.000 0.275 187 V C -2.118 173.920 176.094 -0.094 0.000 1.047 187 V CA -1.653 60.541 62.300 -0.176 0.000 0.955 187 V CB 0.474 32.031 31.823 -0.443 0.000 0.988 187 V HN 0.585 nan 8.190 nan 0.000 0.471 188 P HA 0.115 nan 4.420 nan 0.000 0.264 188 P C -2.308 175.009 177.300 0.028 0.000 1.193 188 P CA -0.665 62.427 63.100 -0.013 0.000 0.763 188 P CB -0.241 31.459 31.700 0.001 0.000 0.810 189 P HA 0.111 nan 4.420 nan 0.000 0.268 189 P C -2.512 174.914 177.300 0.211 0.000 1.208 189 P CA -1.012 62.188 63.100 0.166 0.000 0.777 189 P CB -0.733 31.077 31.700 0.184 0.000 0.875 190 P HA 0.133 nan 4.420 nan 0.000 0.275 190 P C 0.627 178.076 177.300 0.248 0.000 1.227 190 P CA 0.069 63.320 63.100 0.253 0.000 0.781 190 P CB 0.129 31.996 31.700 0.279 0.000 0.906 191 T N -2.513 112.119 114.554 0.129 0.000 3.129 191 T HA 0.258 4.608 4.350 -0.000 0.000 0.267 191 T C 0.366 175.082 174.700 0.026 0.000 1.018 191 T CA -0.130 62.027 62.100 0.095 0.000 0.903 191 T CB -0.662 68.249 68.868 0.071 0.000 1.067 191 T HN 0.528 nan 8.240 nan 0.000 0.549 192 T N -2.218 112.325 114.554 -0.018 0.000 2.864 192 T HA 0.516 4.866 4.350 -0.000 0.000 0.299 192 T C 0.383 175.001 174.700 -0.136 0.000 1.166 192 T CA -0.762 61.302 62.100 -0.059 0.000 1.007 192 T CB 2.192 71.041 68.868 -0.031 0.000 1.219 192 T HN -0.049 nan 8.240 nan 0.000 0.506 193 E N 0.048 120.159 120.200 -0.148 0.000 2.152 193 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 193 E C 1.178 177.687 176.600 -0.151 0.000 0.983 193 E CA 0.995 57.272 56.400 -0.206 0.000 0.818 193 E CB 0.063 29.665 29.700 -0.163 0.000 0.758 193 E HN 0.591 nan 8.360 nan 0.000 0.467 194 D N 0.806 121.153 120.400 -0.088 0.000 2.097 194 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 194 D C 1.929 178.207 176.300 -0.036 0.000 0.984 194 D CA 1.128 55.096 54.000 -0.053 0.000 0.826 194 D CB -0.155 40.627 40.800 -0.031 0.000 0.973 194 D HN 0.279 nan 8.370 nan 0.000 0.460 195 Q N 0.741 120.526 119.800 -0.025 0.000 2.167 195 Q HA -0.003 4.337 4.340 -0.000 0.000 0.202 195 Q C 2.199 178.211 176.000 0.020 0.000 0.970 195 Q CA 1.289 57.102 55.803 0.015 0.000 0.855 195 Q CB -0.147 28.617 28.738 0.044 0.000 0.911 195 Q HN 0.185 nan 8.270 nan 0.000 0.438 196 A N 1.651 124.432 122.820 -0.064 0.000 1.902 196 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 196 A C 2.118 179.693 177.584 -0.015 0.000 1.181 196 A CA 1.691 53.677 52.037 -0.086 0.000 0.623 196 A CB -0.470 18.206 19.000 -0.540 0.000 0.818 196 A HN 0.271 nan 8.150 nan 0.000 0.443 197 R N -0.639 119.828 120.500 -0.056 0.000 2.062 197 R HA 0.013 4.352 4.340 -0.000 0.000 0.229 197 R C 2.378 178.693 176.300 0.024 0.000 1.128 197 R CA 1.330 57.422 56.100 -0.014 0.000 0.960 197 R CB -0.463 29.815 30.300 -0.037 0.000 0.855 197 R HN 0.407 nan 8.270 nan 0.000 0.432 198 A N 1.244 124.077 122.820 0.022 0.000 1.884 198 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 198 A C 2.185 179.805 177.584 0.061 0.000 1.197 198 A CA 2.022 54.079 52.037 0.034 0.000 0.637 198 A CB -0.712 18.307 19.000 0.031 0.000 0.827 198 A HN 0.392 nan 8.150 nan 0.000 0.450 199 R N -1.630 118.931 120.500 0.102 0.000 2.103 199 R HA -0.150 4.190 4.340 -0.000 0.000 0.242 199 R C 2.167 178.556 176.300 0.148 0.000 1.142 199 R CA 2.069 58.267 56.100 0.164 0.000 0.960 199 R CB -0.318 30.117 30.300 0.225 0.000 0.858 199 R HN 0.444 nan 8.270 nan 0.000 0.439 200 M N 0.218 119.896 119.600 0.131 0.000 2.077 200 M HA -0.082 4.397 4.480 -0.000 0.000 0.261 200 M C 1.901 178.238 176.300 0.062 0.000 1.070 200 M CA 1.699 57.067 55.300 0.113 0.000 1.125 200 M CB -0.852 31.823 32.600 0.126 0.000 1.339 200 M HN 0.174 nan 8.290 nan 0.000 0.409 201 E N -0.007 120.220 120.200 0.044 0.000 2.265 201 E HA -0.134 4.215 4.350 -0.000 0.000 0.196 201 E C 1.860 178.462 176.600 0.004 0.000 0.996 201 E CA 1.379 57.791 56.400 0.020 0.000 0.832 201 E CB -0.075 29.634 29.700 0.015 0.000 0.756 201 E HN 0.545 nan 8.360 nan 0.000 0.491 202 S N -0.708 114.995 115.700 0.005 0.000 2.522 202 S HA 0.016 4.486 4.470 -0.000 0.000 0.227 202 S C 1.845 176.407 174.600 -0.063 0.000 0.986 202 S CA 0.523 58.706 58.200 -0.028 0.000 0.929 202 S CB -0.049 63.133 63.200 -0.031 0.000 0.769 202 S HN 0.351 nan 8.310 nan 0.000 0.529 203 G N 2.211 110.982 108.800 -0.047 0.000 2.225 203 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.272 203 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.272 203 G C 0.713 175.522 174.900 -0.150 0.000 0.996 203 G CA 0.878 45.934 45.100 -0.074 0.000 0.710 203 G HN 0.886 nan 8.290 nan 0.000 0.522 204 Q N -1.467 118.177 119.800 -0.260 0.000 2.482 204 Q HA 0.325 4.665 4.340 -0.000 0.000 0.209 204 Q C 0.270 175.861 176.000 -0.682 0.000 0.961 204 Q CA 0.399 55.907 55.803 -0.492 0.000 0.945 204 Q CB 0.023 28.389 28.738 -0.620 0.000 1.012 204 Q HN 0.635 nan 8.270 nan 0.000 0.515 205 Y N -0.220 120.019 120.300 -0.103 0.000 2.504 205 Y HA 0.447 4.997 4.550 -0.000 0.000 0.344 205 Y C -0.274 175.442 175.900 -0.307 0.000 1.023 205 Y CA -1.676 56.321 58.100 -0.170 0.000 1.020 205 Y CB 1.605 40.005 38.460 -0.100 0.000 1.282 205 Y HN -0.140 nan 8.280 nan 0.000 0.454 206 R N 1.140 121.406 120.500 -0.390 0.000 2.679 206 R HA 0.424 4.763 4.340 -0.000 0.000 0.268 206 R C -0.499 175.350 176.300 -0.752 0.000 1.044 206 R CA 0.042 55.663 56.100 -0.798 0.000 1.105 206 R CB 0.693 30.106 30.300 -1.478 0.000 0.989 206 R HN 0.504 nan 8.270 nan 0.000 0.447 207 S N 1.359 116.761 115.700 -0.497 0.000 2.546 207 S HA 0.341 4.810 4.470 -0.000 0.000 0.272 207 S C -0.345 174.233 174.600 -0.035 0.000 1.140 207 S CA -0.702 57.423 58.200 -0.125 0.000 0.920 207 S CB 1.010 64.173 63.200 -0.062 0.000 1.083 207 S HN 0.392 nan 8.310 nan 0.000 0.476 208 L N 2.500 123.678 121.223 -0.075 0.000 2.537 208 L HA 0.558 4.897 4.340 -0.000 0.000 0.224 208 L C 0.413 177.098 176.870 -0.308 0.000 1.065 208 L CA 1.005 55.688 54.840 -0.262 0.000 0.860 208 L CB -0.431 41.260 42.059 -0.614 0.000 1.086 208 L HN 0.744 nan 8.230 nan 0.000 0.482 209 D N -2.623 117.548 120.400 -0.382 0.000 2.710 209 D HA 0.037 4.676 4.640 -0.000 0.000 0.276 209 D C 0.737 176.835 176.300 -0.337 0.000 1.267 209 D CA -0.474 53.282 54.000 -0.407 0.000 0.772 209 D CB 0.346 40.704 40.800 -0.735 0.000 1.299 209 D HN 0.020 nan 8.370 nan 0.000 0.421 210 W N 1.389 122.663 121.300 -0.043 0.000 2.321 210 W HA -0.132 4.527 4.660 -0.001 0.000 0.285 210 W C 1.033 177.632 176.519 0.132 0.000 1.213 210 W CA 1.023 58.414 57.345 0.076 0.000 1.205 210 W CB -0.890 28.661 29.460 0.150 0.000 1.134 210 W HN 0.545 nan 8.180 nan 0.000 0.549 211 W N -1.799 119.217 121.300 -0.473 0.000 3.278 211 W HA 0.353 5.013 4.660 -0.000 0.000 0.308 211 W C -0.331 176.127 176.519 -0.102 0.000 1.253 211 W CA -0.965 56.142 57.345 -0.396 0.000 1.759 211 W CB -1.645 27.260 29.460 -0.925 0.000 1.093 211 W HN -0.126 nan 8.180 nan 0.000 0.648 212 F N 2.210 121.857 119.950 -0.505 0.000 2.686 212 F HA 0.450 4.977 4.527 -0.000 0.000 0.365 212 F C -0.908 174.833 175.800 -0.099 0.000 1.196 212 F CA -0.364 57.412 58.000 -0.373 0.000 1.198 212 F CB 0.252 38.763 39.000 -0.815 0.000 1.454 212 F HN -0.327 nan 8.300 nan 0.000 0.539 213 C N 3.093 122.549 119.300 0.260 0.000 2.455 213 C HA 0.677 5.136 4.460 -0.000 0.000 0.320 213 C C -0.961 174.149 174.990 0.198 0.000 1.226 213 C CA -0.650 58.465 59.018 0.163 0.000 1.569 213 C CB 0.443 28.149 27.740 -0.058 0.000 2.200 213 C HN 0.924 nan 8.230 nan 0.000 0.491 214 W N 3.699 125.004 121.300 0.009 0.000 3.118 214 W HA 0.761 5.420 4.660 -0.000 0.000 0.328 214 W C -1.291 175.289 176.519 0.103 0.000 1.239 214 W CA -0.615 56.747 57.345 0.028 0.000 1.176 214 W CB 0.737 30.268 29.460 0.118 0.000 1.433 214 W HN 0.644 nan 8.180 nan 0.000 0.562 215 D N 0.040 120.598 120.400 0.264 0.000 2.837 215 D HA 0.574 5.214 4.640 -0.000 0.000 0.294 215 D C -0.776 175.709 176.300 0.309 0.000 1.158 215 D CA -0.605 53.504 54.000 0.182 0.000 1.073 215 D CB 1.176 42.093 40.800 0.196 0.000 1.419 215 D HN 0.442 nan 8.370 nan 0.000 0.584 216 T N -2.616 112.067 114.554 0.215 0.000 3.327 216 T HA 0.429 4.779 4.350 -0.000 0.000 0.373 216 T C -2.010 172.784 174.700 0.156 0.000 1.589 216 T CA -1.013 61.219 62.100 0.220 0.000 1.497 216 T CB 0.938 69.927 68.868 0.202 0.000 1.032 216 T HN 0.253 nan 8.240 nan 0.000 0.640 217 P HA 0.286 nan 4.420 nan 0.000 0.245 217 P C 0.615 177.978 177.300 0.106 0.000 1.206 217 P CA -0.144 63.020 63.100 0.108 0.000 0.781 217 P CB -0.045 31.711 31.700 0.094 0.000 0.994 218 A N 1.282 124.192 122.820 0.149 0.000 2.477 218 A HA 0.357 4.676 4.320 -0.000 0.000 0.246 218 A C 0.816 178.471 177.584 0.119 0.000 1.078 218 A CA -0.096 52.041 52.037 0.167 0.000 0.770 218 A CB -0.159 19.036 19.000 0.326 0.000 1.011 218 A HN 0.326 nan 8.150 nan 0.000 0.494 219 S N 2.414 118.166 115.700 0.088 0.000 2.576 219 S HA 0.143 4.613 4.470 -0.000 0.000 0.276 219 S C 1.331 175.958 174.600 0.045 0.000 1.339 219 S CA 0.061 58.294 58.200 0.055 0.000 1.039 219 S CB 0.792 64.014 63.200 0.037 0.000 0.902 219 S HN 0.899 nan 8.310 nan 0.000 0.516 220 R N 1.459 121.973 120.500 0.023 0.000 2.154 220 R HA -0.208 4.131 4.340 -0.000 0.000 0.248 220 R C 0.466 176.753 176.300 -0.021 0.000 1.155 220 R CA 2.218 58.318 56.100 -0.002 0.000 0.979 220 R CB -0.763 29.533 30.300 -0.007 0.000 0.869 220 R HN 0.754 nan 8.270 nan 0.000 0.452 221 D N 0.652 121.044 120.400 -0.013 0.000 2.183 221 D HA -0.093 4.547 4.640 -0.000 0.000 0.203 221 D C 1.407 177.685 176.300 -0.037 0.000 0.969 221 D CA 0.997 54.980 54.000 -0.029 0.000 0.842 221 D CB -0.255 40.534 40.800 -0.019 0.000 0.957 221 D HN 0.307 nan 8.370 nan 0.000 0.484 222 D N 0.158 120.559 120.400 0.002 0.000 2.084 222 D HA -0.100 4.540 4.640 -0.000 0.000 0.194 222 D C 2.310 178.620 176.300 0.016 0.000 0.990 222 D CA 0.572 54.595 54.000 0.039 0.000 0.826 222 D CB -0.171 40.702 40.800 0.121 0.000 0.971 222 D HN 0.045 nan 8.370 nan 0.000 0.453 223 V N 1.612 121.524 119.914 -0.003 0.000 2.252 223 V HA -0.270 3.849 4.120 -0.000 0.000 0.249 223 V C 2.302 178.258 176.094 -0.231 0.000 1.056 223 V CA 1.953 64.156 62.300 -0.162 0.000 1.022 223 V CB -0.534 31.203 31.823 -0.143 0.000 0.641 223 V HN 0.196 nan 8.190 nan 0.000 0.445 224 E N -0.512 119.586 120.200 -0.169 0.000 2.153 224 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 224 E C 2.241 178.694 176.600 -0.245 0.000 0.988 224 E CA 1.144 57.434 56.400 -0.183 0.000 0.811 224 E CB -0.150 29.475 29.700 -0.125 0.000 0.746 224 E HN 0.669 nan 8.360 nan 0.000 0.466 225 E N 0.750 120.794 120.200 -0.261 0.000 2.038 225 E HA -0.256 4.093 4.350 -0.000 0.000 0.195 225 E C 2.109 178.215 176.600 -0.823 0.000 1.000 225 E CA 1.173 57.326 56.400 -0.413 0.000 0.803 225 E CB -0.107 29.424 29.700 -0.282 0.000 0.750 225 E HN 0.250 nan 8.360 nan 0.000 0.448 226 A N 1.161 123.616 122.820 -0.608 0.000 1.940 226 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 226 A C 2.132 179.476 177.584 -0.401 0.000 1.176 226 A CA 1.363 53.081 52.037 -0.532 0.000 0.631 226 A CB -0.414 18.502 19.000 -0.140 0.000 0.814 226 A HN 0.173 nan 8.150 nan 0.000 0.446 227 R N -1.257 119.032 120.500 -0.353 0.000 2.093 227 R HA -0.007 4.332 4.340 -0.000 0.000 0.224 227 R C 2.426 178.617 176.300 -0.182 0.000 1.101 227 R CA 0.851 56.808 56.100 -0.238 0.000 0.979 227 R CB -0.343 29.827 30.300 -0.218 0.000 0.877 227 R HN 0.510 nan 8.270 nan 0.000 0.441 228 R N 0.463 120.825 120.500 -0.230 0.000 2.113 228 R HA -0.214 4.126 4.340 -0.000 0.000 0.244 228 R C 2.045 178.320 176.300 -0.042 0.000 1.142 228 R CA 1.916 57.920 56.100 -0.159 0.000 0.953 228 R CB -0.381 29.788 30.300 -0.218 0.000 0.860 228 R HN 0.373 nan 8.270 nan 0.000 0.438 229 Y N 0.249 120.500 120.300 -0.083 0.000 2.128 229 Y HA -0.254 4.296 4.550 -0.000 0.000 0.284 229 Y C 2.413 178.269 175.900 -0.074 0.000 1.154 229 Y CA 0.700 58.746 58.100 -0.089 0.000 1.149 229 Y CB -0.172 38.230 38.460 -0.097 0.000 0.976 229 Y HN 0.099 nan 8.280 nan 0.000 0.505 230 L N -0.446 120.838 121.223 0.103 0.000 2.109 230 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 230 L C 2.504 179.375 176.870 0.003 0.000 1.086 230 L CA 0.991 55.851 54.840 0.034 0.000 0.760 230 L CB -0.498 41.560 42.059 -0.002 0.000 0.910 230 L HN 0.185 nan 8.230 nan 0.000 0.437 231 R N 0.010 120.501 120.500 -0.016 0.000 2.066 231 R HA -0.160 4.180 4.340 -0.000 0.000 0.232 231 R C 2.435 178.732 176.300 -0.005 0.000 1.131 231 R CA 1.290 57.378 56.100 -0.021 0.000 0.955 231 R CB -0.309 29.968 30.300 -0.038 0.000 0.851 231 R HN 0.257 nan 8.270 nan 0.000 0.432 232 R N 0.739 121.245 120.500 0.010 0.000 2.091 232 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 232 R C 2.093 178.395 176.300 0.003 0.000 1.136 232 R CA 1.617 57.724 56.100 0.011 0.000 0.959 232 R CB -0.234 30.080 30.300 0.024 0.000 0.856 232 R HN 0.222 nan 8.270 nan 0.000 0.437 233 A N 0.372 123.194 122.820 0.004 0.000 1.972 233 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 233 A C 2.228 179.810 177.584 -0.003 0.000 1.169 233 A CA 1.598 53.632 52.037 -0.006 0.000 0.635 233 A CB -0.507 18.491 19.000 -0.005 0.000 0.810 233 A HN 0.542 nan 8.150 nan 0.000 0.446 234 A N -0.638 122.181 122.820 -0.002 0.000 2.021 234 A HA 0.147 4.467 4.320 -0.000 0.000 0.216 234 A C 0.626 178.209 177.584 -0.001 0.000 1.163 234 A CA 0.191 52.227 52.037 -0.002 0.000 0.676 234 A CB -0.080 18.917 19.000 -0.006 0.000 0.818 234 A HN 0.368 nan 8.150 nan 0.000 0.453 235 E N 1.058 121.257 120.200 -0.001 0.000 2.344 235 E HA 0.211 4.561 4.350 -0.000 0.000 0.270 235 E C -0.090 176.513 176.600 0.005 0.000 1.021 235 E CA -0.225 56.175 56.400 0.000 0.000 0.887 235 E CB 0.780 30.480 29.700 -0.000 0.000 0.997 235 E HN 0.451 nan 8.360 nan 0.000 0.429 236 K N 4.278 124.682 120.400 0.007 0.000 2.379 236 K HA 0.153 4.473 4.320 -0.000 0.000 0.284 236 K C -2.111 174.498 176.600 0.015 0.000 1.044 236 K CA -1.079 55.216 56.287 0.013 0.000 0.974 236 K CB 0.171 32.680 32.500 0.014 0.000 0.962 236 K HN 0.114 nan 8.250 nan 0.000 0.474 237 P HA 0.056 nan 4.420 nan 0.000 0.268 237 P C -0.993 176.320 177.300 0.020 0.000 1.204 237 P CA -0.326 62.786 63.100 0.021 0.000 0.768 237 P CB 1.154 32.872 31.700 0.030 0.000 0.842 238 A N 2.938 125.766 122.820 0.014 0.000 2.279 238 A HA 0.416 4.736 4.320 -0.000 0.000 0.303 238 A C -0.052 177.536 177.584 0.007 0.000 1.108 238 A CA -0.654 51.389 52.037 0.010 0.000 0.830 238 A CB 0.033 19.035 19.000 0.004 0.000 1.106 238 A HN 0.564 nan 8.150 nan 0.000 0.493 239 K N -0.050 120.349 120.400 -0.001 0.000 5.934 239 K HA -0.124 4.196 4.320 -0.000 0.000 0.500 239 K C -0.857 175.744 176.600 0.001 0.000 1.231 239 K CA 0.272 56.551 56.287 -0.013 0.000 1.388 239 K CB -1.257 31.234 32.500 -0.014 0.000 1.841 239 K HN 0.598 nan 8.250 nan 0.000 0.357 240 L N 4.061 125.285 121.223 0.001 0.000 2.397 240 L HA 0.091 4.431 4.340 -0.000 0.000 0.271 240 L C 1.973 178.844 176.870 0.002 0.000 1.148 240 L CA -0.472 54.393 54.840 0.042 0.000 0.825 240 L CB 0.461 42.603 42.059 0.139 0.000 1.117 240 L HN 0.524 nan 8.230 nan 0.000 0.456 241 L N 2.026 123.288 121.223 0.065 0.000 2.291 241 L HA -0.211 4.129 4.340 -0.000 0.000 0.214 241 L C 2.143 179.053 176.870 0.066 0.000 1.120 241 L CA 0.924 55.795 54.840 0.051 0.000 0.799 241 L CB -0.465 41.639 42.059 0.075 0.000 0.925 241 L HN 0.727 nan 8.230 nan 0.000 0.446 242 Y N 1.090 121.418 120.300 0.047 0.000 2.373 242 Y HA -0.166 4.383 4.550 -0.000 0.000 0.293 242 Y C 2.103 178.026 175.900 0.039 0.000 1.129 242 Y CA 1.203 59.335 58.100 0.053 0.000 1.226 242 Y CB -0.568 37.931 38.460 0.066 0.000 1.000 242 Y HN 0.336 nan 8.280 nan 0.000 0.549 243 E N 0.918 120.620 120.200 -0.831 0.000 2.385 243 E HA -0.073 4.276 4.350 -0.000 0.000 0.194 243 E C 1.342 177.775 176.600 -0.279 0.000 1.013 243 E CA 0.701 56.687 56.400 -0.691 0.000 0.866 243 E CB -0.312 28.939 29.700 -0.749 0.000 0.832 243 E HN 0.806 nan 8.360 nan 0.000 0.500 244 E N 1.639 121.729 120.200 -0.183 0.000 2.481 244 E HA 0.160 4.510 4.350 -0.000 0.000 0.195 244 E C 0.829 177.387 176.600 -0.069 0.000 1.047 244 E CA 0.147 56.488 56.400 -0.099 0.000 0.867 244 E CB 0.144 29.803 29.700 -0.068 0.000 0.858 244 E HN 0.231 nan 8.360 nan 0.000 0.513 245 A N 0.000 122.785 122.820 -0.059 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 245 A CB 0.000 19.015 19.000 0.024 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486