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 1nc3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIGIIGAME EEVTLLRDKI ENRQTISLGG CEIYTGQLNG TEVALLKSGI DATA SEQUENCE GKVAAALGAT LLLEHCKPDV IINTGSAGGL APTLKVGDIV VSDEARYHDA DATA SEQUENCE DVTAFGYEYG QLPGCPAGFK ADDKLIAAAE ACIAELNLNA VRGLIVSGDA DATA SEQUENCE FINGSVGLAK IRHNFPQAIA VEMEATAIAH VCHNFNVPFV VVRAISDVAD DATA SEQUENCE QQSHLSFDEF LAVAAKQSSL MVESLVQKLA 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 K N 2.695 123.101 120.400 0.009 0.000 2.463 2 K HA 0.586 4.905 4.320 -0.001 0.000 0.255 2 K C -1.623 174.984 176.600 0.013 0.000 0.942 2 K CA -0.704 55.589 56.287 0.010 0.000 0.814 2 K CB 1.361 33.865 32.500 0.006 0.000 1.122 2 K HN 0.751 nan 8.250 nan 0.000 0.425 3 I N 3.613 124.193 120.570 0.017 0.000 2.325 3 I HA 0.226 4.396 4.170 -0.001 0.000 0.291 3 I C 0.941 177.072 176.117 0.024 0.000 1.019 3 I CA -0.359 60.954 61.300 0.021 0.000 1.302 3 I CB 0.595 38.609 38.000 0.023 0.000 1.401 3 I HN 0.696 nan 8.210 nan 0.000 0.485 4 G N 7.241 116.055 108.800 0.025 0.000 2.415 4 G HA2 0.645 4.604 3.960 -0.001 0.000 0.269 4 G HA3 0.645 4.604 3.960 -0.001 0.000 0.269 4 G C -0.440 174.481 174.900 0.035 0.000 1.209 4 G CA -0.361 44.753 45.100 0.023 0.000 0.835 4 G HN 0.543 nan 8.290 nan 0.000 0.534 5 I N 1.614 122.205 120.570 0.036 0.000 2.534 5 I HA 0.372 4.542 4.170 -0.001 0.000 0.288 5 I C -0.735 175.408 176.117 0.043 0.000 1.077 5 I CA -0.546 60.781 61.300 0.045 0.000 1.051 5 I CB 2.340 40.370 38.000 0.050 0.000 1.234 5 I HN 0.220 nan 8.210 nan 0.000 0.425 6 I N 4.707 125.302 120.570 0.041 0.000 2.466 6 I HA 0.645 4.815 4.170 -0.001 0.000 0.289 6 I C 0.137 176.280 176.117 0.044 0.000 1.026 6 I CA -0.349 60.972 61.300 0.035 0.000 1.078 6 I CB 2.154 40.164 38.000 0.016 0.000 1.249 6 I HN 0.654 nan 8.210 nan 0.000 0.429 7 G N 2.908 111.739 108.800 0.052 0.000 2.524 7 G HA2 0.615 4.575 3.960 -0.001 0.000 0.310 7 G HA3 0.615 4.575 3.960 -0.001 0.000 0.310 7 G C 0.169 175.105 174.900 0.061 0.000 1.279 7 G CA -0.191 44.945 45.100 0.059 0.000 0.974 7 G HN 0.702 nan 8.290 nan 0.000 0.484 8 A N 1.674 124.535 122.820 0.068 0.000 1.887 8 A HA 0.406 4.725 4.320 -0.001 0.000 0.212 8 A C 1.239 178.870 177.584 0.078 0.000 1.198 8 A CA 0.693 52.772 52.037 0.070 0.000 0.628 8 A CB -0.172 18.877 19.000 0.082 0.000 0.847 8 A HN 0.585 nan 8.150 nan 0.000 0.449 9 M N -1.181 118.473 119.600 0.090 0.000 2.423 9 M HA 0.456 4.936 4.480 -0.001 0.000 0.335 9 M C 1.394 177.735 176.300 0.068 0.000 1.177 9 M CA 0.190 55.543 55.300 0.087 0.000 1.038 9 M CB 1.513 34.183 32.600 0.116 0.000 1.641 9 M HN 0.418 nan 8.290 nan 0.000 0.455 10 E N 1.567 121.803 120.200 0.060 0.000 2.086 10 E HA -0.236 4.114 4.350 -0.001 0.000 0.200 10 E C 1.521 178.136 176.600 0.025 0.000 1.012 10 E CA 2.405 58.833 56.400 0.047 0.000 0.812 10 E CB -0.770 28.953 29.700 0.039 0.000 0.743 10 E HN 0.859 nan 8.360 nan 0.000 0.453 11 E N 0.787 120.998 120.200 0.019 0.000 2.048 11 E HA -0.197 4.153 4.350 -0.001 0.000 0.202 11 E C 2.024 178.623 176.600 -0.001 0.000 1.021 11 E CA 1.677 58.075 56.400 -0.002 0.000 0.825 11 E CB -0.136 29.552 29.700 -0.019 0.000 0.756 11 E HN 0.872 nan 8.360 nan 0.000 0.454 12 E N 0.260 120.469 120.200 0.014 0.000 2.485 12 E HA -0.028 4.321 4.350 -0.001 0.000 0.194 12 E C 1.015 177.630 176.600 0.024 0.000 1.098 12 E CA 0.346 56.757 56.400 0.018 0.000 0.878 12 E CB 0.453 30.172 29.700 0.031 0.000 0.939 12 E HN 0.156 nan 8.360 nan 0.000 0.503 13 V N -0.036 119.891 119.914 0.022 0.000 3.350 13 V HA -0.091 4.028 4.120 -0.001 0.000 0.246 13 V C 2.163 178.239 176.094 -0.030 0.000 1.363 13 V CA 1.020 63.337 62.300 0.028 0.000 1.162 13 V CB 0.715 32.586 31.823 0.080 0.000 0.947 13 V HN 0.311 nan 8.190 nan 0.000 0.454 14 T N 0.444 114.973 114.554 -0.042 0.000 2.708 14 T HA -0.142 4.208 4.350 -0.001 0.000 0.266 14 T C 1.885 176.535 174.700 -0.084 0.000 1.037 14 T CA 1.907 63.956 62.100 -0.085 0.000 1.146 14 T CB -0.248 68.586 68.868 -0.056 0.000 0.865 14 T HN 0.331 nan 8.240 nan 0.000 0.435 15 L N 0.327 121.520 121.223 -0.051 0.000 2.079 15 L HA -0.077 4.263 4.340 -0.001 0.000 0.210 15 L C 2.626 179.466 176.870 -0.049 0.000 1.081 15 L CA 1.244 56.058 54.840 -0.044 0.000 0.752 15 L CB -0.550 41.493 42.059 -0.027 0.000 0.896 15 L HN 0.316 nan 8.230 nan 0.000 0.433 16 L N -0.963 120.233 121.223 -0.045 0.000 2.095 16 L HA -0.124 4.216 4.340 -0.001 0.000 0.204 16 L C 2.880 179.706 176.870 -0.073 0.000 1.080 16 L CA 0.759 55.577 54.840 -0.037 0.000 0.759 16 L CB -0.524 41.530 42.059 -0.008 0.000 0.914 16 L HN 0.221 nan 8.230 nan 0.000 0.439 17 R N 0.589 121.002 120.500 -0.144 0.000 2.096 17 R HA -0.215 4.125 4.340 -0.001 0.000 0.240 17 R C 1.639 177.818 176.300 -0.202 0.000 1.139 17 R CA 2.150 58.076 56.100 -0.290 0.000 0.952 17 R CB -0.390 29.567 30.300 -0.572 0.000 0.854 17 R HN 0.337 nan 8.270 nan 0.000 0.436 18 D N 0.365 120.676 120.400 -0.148 0.000 2.218 18 D HA -0.117 4.523 4.640 -0.001 0.000 0.204 18 D C 1.435 177.695 176.300 -0.066 0.000 0.976 18 D CA 1.175 55.115 54.000 -0.100 0.000 0.853 18 D CB 0.035 40.790 40.800 -0.075 0.000 0.939 18 D HN 0.341 nan 8.370 nan 0.000 0.481 19 K N -0.109 120.257 120.400 -0.056 0.000 2.379 19 K HA 0.159 4.479 4.320 -0.001 0.000 0.194 19 K C 0.663 177.249 176.600 -0.025 0.000 1.031 19 K CA -0.060 56.207 56.287 -0.034 0.000 1.037 19 K CB 0.899 33.385 32.500 -0.024 0.000 0.824 19 K HN 0.147 nan 8.250 nan 0.000 0.516 20 I N 2.649 123.201 120.570 -0.030 0.000 2.533 20 I HA -0.022 4.148 4.170 -0.001 0.000 0.284 20 I C 0.336 176.450 176.117 -0.005 0.000 1.109 20 I CA 0.348 61.643 61.300 -0.008 0.000 1.412 20 I CB 0.468 38.471 38.000 0.006 0.000 1.396 20 I HN 0.076 nan 8.210 nan 0.000 0.543 21 E N 4.910 125.111 120.200 0.002 0.000 2.232 21 E HA 0.331 4.680 4.350 -0.001 0.000 0.264 21 E C -0.210 176.397 176.600 0.011 0.000 0.973 21 E CA -0.758 55.644 56.400 0.003 0.000 0.849 21 E CB 0.941 30.642 29.700 0.001 0.000 1.198 21 E HN 0.561 nan 8.360 nan 0.000 0.407 22 N N 0.790 119.496 118.700 0.010 0.000 2.725 22 N HA -0.238 4.501 4.740 -0.001 0.000 0.249 22 N C -0.449 175.074 175.510 0.022 0.000 1.103 22 N CA 0.153 53.211 53.050 0.013 0.000 0.707 22 N CB -0.928 37.567 38.487 0.012 0.000 1.043 22 N HN 0.319 nan 8.380 nan 0.000 0.553 23 R N 1.569 122.084 120.500 0.025 0.000 2.389 23 R HA 0.183 4.523 4.340 -0.001 0.000 0.295 23 R C -0.402 175.930 176.300 0.052 0.000 1.075 23 R CA 0.467 56.594 56.100 0.044 0.000 1.005 23 R CB 0.569 30.890 30.300 0.036 0.000 0.987 23 R HN 0.213 nan 8.270 nan 0.000 0.452 24 Q N 1.684 121.525 119.800 0.069 0.000 2.423 24 Q HA 0.345 4.684 4.340 -0.001 0.000 0.278 24 Q C -1.231 174.817 176.000 0.080 0.000 1.097 24 Q CA -0.944 54.893 55.803 0.057 0.000 0.809 24 Q CB 2.955 31.709 28.738 0.027 0.000 1.391 24 Q HN 0.514 nan 8.270 nan 0.000 0.428 25 T N 1.883 116.468 114.554 0.053 0.000 2.812 25 T HA 0.566 4.915 4.350 -0.001 0.000 0.282 25 T C -0.449 174.205 174.700 -0.077 0.000 0.990 25 T CA -0.433 61.670 62.100 0.004 0.000 0.960 25 T CB 0.506 69.427 68.868 0.089 0.000 0.948 25 T HN 0.327 nan 8.240 nan 0.000 0.438 26 I N 2.336 122.810 120.570 -0.159 0.000 2.378 26 I HA 0.477 4.647 4.170 -0.001 0.000 0.291 26 I C 0.243 176.237 176.117 -0.204 0.000 0.992 26 I CA -0.691 60.511 61.300 -0.164 0.000 1.154 26 I CB 1.813 39.702 38.000 -0.185 0.000 1.315 26 I HN 0.482 nan 8.210 nan 0.000 0.448 27 S N 7.928 123.532 115.700 -0.160 0.000 2.566 27 S HA 0.759 5.229 4.470 -0.001 0.000 0.324 27 S C -0.836 173.680 174.600 -0.139 0.000 1.081 27 S CA -0.488 57.625 58.200 -0.145 0.000 1.105 27 S CB 0.178 63.321 63.200 -0.094 0.000 0.981 27 S HN 0.475 nan 8.310 nan 0.000 0.464 28 L N 2.903 124.035 121.223 -0.151 0.000 2.376 28 L HA 0.668 5.008 4.340 -0.001 0.000 0.258 28 L C 1.070 177.887 176.870 -0.087 0.000 1.013 28 L CA -1.184 53.578 54.840 -0.131 0.000 0.822 28 L CB 1.366 43.304 42.059 -0.200 0.000 1.388 28 L HN 0.758 nan 8.230 nan 0.000 0.413 29 G N 0.637 109.403 108.800 -0.057 0.000 2.467 29 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.302 29 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.302 29 G C 1.030 175.908 174.900 -0.037 0.000 0.930 29 G CA 1.137 46.215 45.100 -0.036 0.000 1.008 29 G HN 1.618 nan 8.290 nan 0.000 0.512 30 G N -2.832 105.944 108.800 -0.040 0.000 2.166 30 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.260 30 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.260 30 G C 0.512 175.387 174.900 -0.041 0.000 0.986 30 G CA 0.745 45.825 45.100 -0.033 0.000 0.683 30 G HN 1.439 nan 8.290 nan 0.000 0.527 31 C N -0.463 118.799 119.300 -0.063 0.000 2.493 31 C HA 0.780 5.240 4.460 -0.001 0.000 0.326 31 C C 0.274 175.184 174.990 -0.133 0.000 1.200 31 C CA -0.847 58.123 59.018 -0.081 0.000 1.739 31 C CB 1.810 29.501 27.740 -0.081 0.000 2.300 31 C HN 0.541 nan 8.230 nan 0.000 0.500 32 E N 1.344 121.441 120.200 -0.171 0.000 2.171 32 E HA 0.718 5.067 4.350 -0.001 0.000 0.271 32 E C -1.243 175.040 176.600 -0.528 0.000 0.916 32 E CA -0.117 56.080 56.400 -0.338 0.000 0.774 32 E CB 0.817 30.349 29.700 -0.280 0.000 1.128 32 E HN 0.502 nan 8.360 nan 0.000 0.403 33 I N 4.529 124.731 120.570 -0.613 0.000 2.447 33 I HA 0.309 4.479 4.170 -0.001 0.000 0.287 33 I C -1.188 174.585 176.117 -0.574 0.000 1.023 33 I CA -0.933 60.064 61.300 -0.505 0.000 1.083 33 I CB 1.039 38.887 38.000 -0.254 0.000 1.245 33 I HN 0.484 nan 8.210 nan 0.000 0.434 34 Y N 3.680 123.970 120.300 -0.017 0.000 2.335 34 Y HA 0.570 5.120 4.550 -0.001 0.000 0.338 34 Y C 0.662 176.556 175.900 -0.010 0.000 0.977 34 Y CA -0.951 57.142 58.100 -0.013 0.000 1.114 34 Y CB 1.808 40.262 38.460 -0.009 0.000 1.182 34 Y HN 0.495 nan 8.280 nan 0.000 0.463 35 T N -0.390 114.228 114.554 0.106 0.000 2.924 35 T HA 0.963 5.313 4.350 -0.001 0.000 0.291 35 T C 0.192 174.929 174.700 0.062 0.000 1.045 35 T CA -0.182 61.956 62.100 0.063 0.000 1.015 35 T CB 2.068 70.953 68.868 0.027 0.000 1.103 35 T HN 1.161 nan 8.240 nan 0.000 0.496 36 G N 0.863 109.689 108.800 0.044 0.000 2.347 36 G HA2 0.361 4.320 3.960 -0.001 0.000 0.224 36 G HA3 0.361 4.320 3.960 -0.001 0.000 0.224 36 G C -2.022 172.893 174.900 0.026 0.000 1.318 36 G CA -0.878 44.242 45.100 0.033 0.000 1.016 36 G HN 0.871 nan 8.290 nan 0.000 0.469 37 Q N -0.754 119.059 119.800 0.020 0.000 2.353 37 Q HA 0.696 5.035 4.340 -0.001 0.000 0.268 37 Q C -1.168 174.839 176.000 0.012 0.000 1.045 37 Q CA -0.634 55.178 55.803 0.015 0.000 0.811 37 Q CB 2.627 31.371 28.738 0.011 0.000 1.305 37 Q HN 0.563 nan 8.270 nan 0.000 0.447 38 L N 3.972 125.202 121.223 0.012 0.000 2.283 38 L HA 0.430 4.770 4.340 -0.001 0.000 0.281 38 L C -0.921 175.953 176.870 0.006 0.000 1.033 38 L CA 0.079 54.924 54.840 0.008 0.000 0.848 38 L CB 0.436 42.502 42.059 0.011 0.000 1.226 38 L HN 0.657 nan 8.230 nan 0.000 0.429 39 N N 4.409 123.111 118.700 0.003 0.000 2.714 39 N HA -0.224 4.516 4.740 -0.001 0.000 0.253 39 N C 1.029 176.541 175.510 0.003 0.000 1.024 39 N CA 1.090 54.141 53.050 0.002 0.000 0.726 39 N CB -1.200 37.288 38.487 0.001 0.000 0.908 39 N HN 1.152 nan 8.380 nan 0.000 0.542 40 G N -1.995 106.808 108.800 0.004 0.000 2.267 40 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.257 40 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.257 40 G C 0.267 175.171 174.900 0.007 0.000 0.998 40 G CA 0.877 45.980 45.100 0.005 0.000 0.620 40 G HN 0.557 nan 8.290 nan 0.000 0.529 41 T N 1.230 115.789 114.554 0.008 0.000 2.806 41 T HA 0.509 4.858 4.350 -0.001 0.000 0.290 41 T C 0.080 174.787 174.700 0.012 0.000 0.966 41 T CA -0.073 62.033 62.100 0.009 0.000 1.060 41 T CB 1.937 70.811 68.868 0.010 0.000 0.927 41 T HN 0.402 nan 8.240 nan 0.000 0.485 42 E N 2.841 123.048 120.200 0.012 0.000 2.366 42 E HA 0.323 4.673 4.350 -0.001 0.000 0.266 42 E C -0.243 176.367 176.600 0.017 0.000 1.015 42 E CA -0.293 56.115 56.400 0.014 0.000 0.906 42 E CB 0.144 29.851 29.700 0.012 0.000 0.979 42 E HN 0.496 nan 8.360 nan 0.000 0.443 43 V N 0.837 120.765 119.914 0.023 0.000 3.158 43 V HA 0.988 5.108 4.120 -0.001 0.000 0.311 43 V C -0.878 175.235 176.094 0.033 0.000 1.181 43 V CA -0.711 61.606 62.300 0.028 0.000 1.054 43 V CB 1.851 33.694 31.823 0.033 0.000 1.085 43 V HN 0.728 nan 8.190 nan 0.000 0.446 44 A N 2.214 125.055 122.820 0.034 0.000 2.530 44 A HA 0.749 5.069 4.320 -0.001 0.000 0.279 44 A C -1.314 176.296 177.584 0.043 0.000 1.109 44 A CA -0.337 51.719 52.037 0.031 0.000 0.763 44 A CB 1.085 20.091 19.000 0.011 0.000 1.257 44 A HN 1.577 nan 8.150 nan 0.000 0.424 45 L N 3.195 124.467 121.223 0.081 0.000 2.275 45 L HA 0.841 5.181 4.340 -0.001 0.000 0.288 45 L C -0.870 176.049 176.870 0.082 0.000 1.046 45 L CA -0.557 54.353 54.840 0.117 0.000 0.805 45 L CB 1.278 43.462 42.059 0.208 0.000 1.193 45 L HN 0.683 nan 8.230 nan 0.000 0.426 46 L N 4.930 126.182 121.223 0.048 0.000 2.362 46 L HA 0.544 4.884 4.340 -0.001 0.000 0.275 46 L C -0.796 176.095 176.870 0.036 0.000 0.998 46 L CA -0.517 54.315 54.840 -0.013 0.000 0.820 46 L CB 1.284 43.321 42.059 -0.037 0.000 1.270 46 L HN 0.725 nan 8.230 nan 0.000 0.415 47 K N 3.969 124.387 120.400 0.029 0.000 2.268 47 K HA 0.418 4.737 4.320 -0.001 0.000 0.276 47 K C -0.521 176.092 176.600 0.021 0.000 1.080 47 K CA -0.317 56.011 56.287 0.069 0.000 0.910 47 K CB 0.747 33.323 32.500 0.126 0.000 1.163 47 K HN 0.826 nan 8.250 nan 0.000 0.465 48 S N 2.468 118.182 115.700 0.024 0.000 2.713 48 S HA 0.582 5.051 4.470 -0.001 0.000 0.283 48 S C 0.646 175.259 174.600 0.021 0.000 1.161 48 S CA -0.777 57.428 58.200 0.010 0.000 0.999 48 S CB 1.501 64.705 63.200 0.007 0.000 1.039 48 S HN 0.612 nan 8.310 nan 0.000 0.548 49 G N -0.231 108.577 108.800 0.014 0.000 2.508 49 G HA2 0.523 4.483 3.960 -0.001 0.000 0.278 49 G HA3 0.523 4.483 3.960 -0.001 0.000 0.278 49 G C -0.353 174.565 174.900 0.030 0.000 1.389 49 G CA -1.077 44.036 45.100 0.022 0.000 1.050 49 G HN 0.761 nan 8.290 nan 0.000 0.522 50 I N 0.269 120.859 120.570 0.034 0.000 2.499 50 I HA 0.543 4.713 4.170 -0.001 0.000 0.296 50 I C 0.842 176.978 176.117 0.032 0.000 0.992 50 I CA 0.789 62.115 61.300 0.044 0.000 1.297 50 I CB 1.267 39.296 38.000 0.049 0.000 1.410 50 I HN 0.975 nan 8.210 nan 0.000 0.507 51 G N 4.350 113.173 108.800 0.038 0.000 2.662 51 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.686 51 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.686 51 G C 0.212 175.120 174.900 0.013 0.000 1.271 51 G CA -0.074 45.042 45.100 0.026 0.000 0.816 51 G HN 0.852 nan 8.290 nan 0.000 0.608 52 K N -0.489 119.915 120.400 0.006 0.000 2.097 52 K HA 0.073 4.393 4.320 -0.001 0.000 0.205 52 K C 2.186 178.769 176.600 -0.027 0.000 1.050 52 K CA 1.901 58.189 56.287 0.001 0.000 0.938 52 K CB -0.195 32.310 32.500 0.009 0.000 0.718 52 K HN 0.431 nan 8.250 nan 0.000 0.442 53 V N 1.902 121.794 119.914 -0.038 0.000 2.358 53 V HA -0.204 3.916 4.120 -0.001 0.000 0.246 53 V C 2.713 178.787 176.094 -0.033 0.000 1.047 53 V CA 1.915 64.187 62.300 -0.046 0.000 1.035 53 V CB -0.577 31.219 31.823 -0.044 0.000 0.658 53 V HN 0.551 nan 8.190 nan 0.000 0.452 54 A N 0.031 122.839 122.820 -0.020 0.000 1.902 54 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 54 A C 2.431 180.005 177.584 -0.016 0.000 1.181 54 A CA 2.093 54.122 52.037 -0.014 0.000 0.623 54 A CB -0.797 18.200 19.000 -0.004 0.000 0.818 54 A HN 0.554 nan 8.150 nan 0.000 0.443 55 A N -0.076 122.735 122.820 -0.015 0.000 1.877 55 A HA 0.142 4.462 4.320 -0.001 0.000 0.216 55 A C 2.542 180.104 177.584 -0.037 0.000 1.186 55 A CA 2.253 54.278 52.037 -0.021 0.000 0.620 55 A CB -1.144 17.844 19.000 -0.020 0.000 0.822 55 A HN 1.088 nan 8.150 nan 0.000 0.443 56 A N -0.172 122.618 122.820 -0.049 0.000 1.883 56 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 56 A C 2.166 179.727 177.584 -0.038 0.000 1.186 56 A CA 1.941 53.939 52.037 -0.065 0.000 0.624 56 A CB -0.792 18.149 19.000 -0.099 0.000 0.822 56 A HN 0.985 nan 8.150 nan 0.000 0.444 57 L N 0.251 121.455 121.223 -0.031 0.000 2.012 57 L HA -0.067 4.273 4.340 -0.001 0.000 0.210 57 L C 2.296 179.157 176.870 -0.014 0.000 1.073 57 L CA 2.751 57.581 54.840 -0.017 0.000 0.748 57 L CB -1.336 40.712 42.059 -0.019 0.000 0.891 57 L HN 0.267 nan 8.230 nan 0.000 0.431 58 G N -1.067 107.720 108.800 -0.021 0.000 2.404 58 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.215 58 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.215 58 G C 1.612 176.496 174.900 -0.027 0.000 1.174 58 G CA 0.991 46.075 45.100 -0.025 0.000 0.780 58 G HN 0.721 nan 8.290 nan 0.000 0.537 59 A N 0.427 123.229 122.820 -0.030 0.000 1.883 59 A HA -0.063 4.257 4.320 -0.001 0.000 0.217 59 A C 2.535 180.090 177.584 -0.048 0.000 1.186 59 A CA 2.584 54.599 52.037 -0.037 0.000 0.624 59 A CB -1.086 17.890 19.000 -0.039 0.000 0.822 59 A HN 0.307 nan 8.150 nan 0.000 0.444 60 T N 0.505 115.051 114.554 -0.014 0.000 2.720 60 T HA -0.104 4.246 4.350 -0.001 0.000 0.268 60 T C 1.804 176.474 174.700 -0.050 0.000 1.037 60 T CA 1.487 63.586 62.100 -0.002 0.000 1.144 60 T CB -0.380 68.532 68.868 0.073 0.000 0.864 60 T HN 0.372 nan 8.240 nan 0.000 0.444 61 L N 0.129 121.352 121.223 -0.000 0.000 2.027 61 L HA -0.033 4.307 4.340 -0.001 0.000 0.206 61 L C 2.474 179.380 176.870 0.060 0.000 1.074 61 L CA 0.777 55.662 54.840 0.076 0.000 0.745 61 L CB -0.561 41.531 42.059 0.055 0.000 0.898 61 L HN 0.217 nan 8.230 nan 0.000 0.433 62 L N -0.098 121.115 121.223 -0.017 0.000 2.012 62 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 62 L C 2.341 179.162 176.870 -0.082 0.000 1.073 62 L CA 1.740 56.561 54.840 -0.033 0.000 0.748 62 L CB -0.428 41.606 42.059 -0.042 0.000 0.891 62 L HN 0.093 nan 8.230 nan 0.000 0.431 63 L N -0.930 120.185 121.223 -0.179 0.000 1.976 63 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 63 L C 2.691 179.367 176.870 -0.322 0.000 1.071 63 L CA 1.354 56.004 54.840 -0.316 0.000 0.746 63 L CB -0.870 40.815 42.059 -0.623 0.000 0.890 63 L HN 0.277 nan 8.230 nan 0.000 0.432 64 E N -0.367 119.625 120.200 -0.347 0.000 2.070 64 E HA -0.235 4.115 4.350 -0.001 0.000 0.197 64 E C 2.125 178.530 176.600 -0.324 0.000 1.004 64 E CA 1.462 57.669 56.400 -0.321 0.000 0.805 64 E CB -0.285 29.241 29.700 -0.289 0.000 0.744 64 E HN 0.591 nan 8.360 nan 0.000 0.451 65 H N -1.806 117.199 119.070 -0.109 0.000 2.465 65 H HA 0.106 4.662 4.556 -0.001 0.000 0.289 65 H C 1.793 177.079 175.328 -0.069 0.000 1.022 65 H CA 0.875 56.877 56.048 -0.077 0.000 1.340 65 H CB 0.385 30.106 29.762 -0.070 0.000 1.437 65 H HN 0.196 nan 8.280 nan 0.000 0.539 66 C N 0.264 119.579 119.300 0.024 0.000 3.403 66 C HA 0.150 4.610 4.460 -0.001 0.000 0.317 66 C C 0.714 175.686 174.990 -0.030 0.000 1.346 66 C CA -0.567 58.451 59.018 0.001 0.000 1.743 66 C CB 0.579 28.320 27.740 0.003 0.000 2.308 66 C HN 0.337 nan 8.230 nan 0.000 0.675 67 K N 0.630 120.989 120.400 -0.068 0.000 3.278 67 K HA -0.155 4.165 4.320 -0.001 0.000 0.270 67 K C -2.307 174.267 176.600 -0.044 0.000 0.955 67 K CA 0.578 56.820 56.287 -0.075 0.000 0.723 67 K CB -1.712 30.753 32.500 -0.058 0.000 1.382 67 K HN 0.475 nan 8.250 nan 0.000 0.461 68 P HA 0.055 nan 4.420 nan 0.000 0.271 68 P C 0.475 177.772 177.300 -0.006 0.000 1.233 68 P CA -0.091 63.001 63.100 -0.014 0.000 0.789 68 P CB 0.693 32.388 31.700 -0.008 0.000 0.951 69 D N -0.702 119.702 120.400 0.007 0.000 2.183 69 D HA 0.022 4.662 4.640 -0.001 0.000 0.205 69 D C 0.801 177.118 176.300 0.027 0.000 0.962 69 D CA 1.277 55.286 54.000 0.014 0.000 0.849 69 D CB 0.342 41.150 40.800 0.013 0.000 0.978 69 D HN 0.300 nan 8.370 nan 0.000 0.488 70 V N -1.872 118.061 119.914 0.032 0.000 3.114 70 V HA 0.514 4.634 4.120 -0.001 0.000 0.308 70 V C -0.989 175.142 176.094 0.061 0.000 1.168 70 V CA -1.084 61.247 62.300 0.051 0.000 1.015 70 V CB 2.984 34.831 31.823 0.039 0.000 1.050 70 V HN -0.223 nan 8.190 nan 0.000 0.433 71 I N 2.680 123.311 120.570 0.101 0.000 2.474 71 I HA 0.558 4.728 4.170 -0.001 0.000 0.294 71 I C -0.540 175.653 176.117 0.127 0.000 1.005 71 I CA -0.708 60.653 61.300 0.101 0.000 1.113 71 I CB 1.813 39.877 38.000 0.108 0.000 1.289 71 I HN 0.628 nan 8.210 nan 0.000 0.436 72 I N 5.788 126.413 120.570 0.092 0.000 2.382 72 I HA 0.276 4.445 4.170 -0.001 0.000 0.286 72 I C 0.184 176.352 176.117 0.085 0.000 1.002 72 I CA -0.447 60.910 61.300 0.094 0.000 1.135 72 I CB 1.493 39.531 38.000 0.063 0.000 1.288 72 I HN 0.541 nan 8.210 nan 0.000 0.448 73 N N 4.689 123.450 118.700 0.101 0.000 2.426 73 N HA 0.314 5.054 4.740 -0.001 0.000 0.275 73 N C -0.826 174.725 175.510 0.068 0.000 1.019 73 N CA 0.058 53.149 53.050 0.069 0.000 0.941 73 N CB 1.603 40.120 38.487 0.049 0.000 1.123 73 N HN 0.554 nan 8.380 nan 0.000 0.486 74 T N 1.610 116.199 114.554 0.057 0.000 2.883 74 T HA 0.827 5.176 4.350 -0.001 0.000 0.284 74 T C -0.010 174.725 174.700 0.058 0.000 1.041 74 T CA 0.461 62.593 62.100 0.055 0.000 1.007 74 T CB 1.309 70.205 68.868 0.047 0.000 1.220 74 T HN 0.846 nan 8.240 nan 0.000 0.552 75 G N 1.137 109.971 108.800 0.056 0.000 2.270 75 G HA2 0.284 4.243 3.960 -0.001 0.000 0.268 75 G HA3 0.284 4.243 3.960 -0.001 0.000 0.268 75 G C -0.339 174.604 174.900 0.072 0.000 1.312 75 G CA 0.127 45.268 45.100 0.068 0.000 1.050 75 G HN 1.502 nan 8.290 nan 0.000 0.474 76 S N -0.592 115.172 115.700 0.107 0.000 2.745 76 S HA 1.030 5.499 4.470 -0.001 0.000 0.292 76 S C 0.163 174.853 174.600 0.149 0.000 1.133 76 S CA 0.811 59.085 58.200 0.122 0.000 0.998 76 S CB 1.793 65.084 63.200 0.151 0.000 1.087 76 S HN 2.636 nan 8.310 nan 0.000 0.551 77 A N -0.327 122.579 122.820 0.144 0.000 2.597 77 A HA 0.727 5.047 4.320 -0.001 0.000 0.292 77 A C -0.245 177.396 177.584 0.094 0.000 1.057 77 A CA -0.504 51.600 52.037 0.112 0.000 0.674 77 A CB 0.537 19.578 19.000 0.068 0.000 1.278 77 A HN 1.540 nan 8.150 nan 0.000 0.416 78 G N 0.150 108.970 108.800 0.034 0.000 2.325 78 G HA2 0.562 4.522 3.960 -0.001 0.000 0.298 78 G HA3 0.562 4.522 3.960 -0.001 0.000 0.298 78 G C 0.344 175.240 174.900 -0.005 0.000 1.134 78 G CA 0.288 45.385 45.100 -0.005 0.000 0.876 78 G HN 1.359 nan 8.290 nan 0.000 0.452 79 G N 0.898 109.702 108.800 0.006 0.000 2.370 79 G HA2 0.427 4.386 3.960 -0.001 0.000 0.272 79 G HA3 0.427 4.386 3.960 -0.001 0.000 0.272 79 G C 0.664 175.560 174.900 -0.006 0.000 1.208 79 G CA -0.518 44.583 45.100 0.001 0.000 0.856 79 G HN 0.564 nan 8.290 nan 0.000 0.500 80 L N 1.708 122.929 121.223 -0.004 0.000 2.685 80 L HA 0.293 4.633 4.340 -0.001 0.000 0.235 80 L C 1.798 178.670 176.870 0.004 0.000 1.070 80 L CA -0.008 54.830 54.840 -0.003 0.000 0.888 80 L CB 0.074 42.132 42.059 -0.003 0.000 1.203 80 L HN 0.556 nan 8.230 nan 0.000 0.499 81 A N 1.737 124.560 122.820 0.006 0.000 2.450 81 A HA 0.265 4.585 4.320 -0.001 0.000 0.255 81 A C -1.258 176.327 177.584 0.002 0.000 1.096 81 A CA -1.042 50.999 52.037 0.007 0.000 0.778 81 A CB -0.186 18.819 19.000 0.008 0.000 1.031 81 A HN 0.026 nan 8.150 nan 0.000 0.494 82 P HA -0.167 nan 4.420 nan 0.000 0.218 82 P C 1.120 178.418 177.300 -0.004 0.000 1.146 82 P CA 1.693 64.793 63.100 -0.000 0.000 0.820 82 P CB 0.020 31.720 31.700 0.001 0.000 0.778 83 T N -0.200 114.352 114.554 -0.004 0.000 3.088 83 T HA 0.103 4.453 4.350 -0.001 0.000 0.259 83 T C 0.936 175.629 174.700 -0.013 0.000 1.122 83 T CA 0.107 62.202 62.100 -0.007 0.000 1.095 83 T CB -0.380 68.485 68.868 -0.005 0.000 0.930 83 T HN 0.055 nan 8.240 nan 0.000 0.508 84 L N 2.861 124.076 121.223 -0.012 0.000 2.367 84 L HA 0.367 4.706 4.340 -0.001 0.000 0.275 84 L C 0.369 177.221 176.870 -0.030 0.000 1.129 84 L CA -0.301 54.528 54.840 -0.018 0.000 0.839 84 L CB 0.549 42.602 42.059 -0.011 0.000 1.133 84 L HN 0.173 nan 8.230 nan 0.000 0.453 85 K N 1.683 122.055 120.400 -0.047 0.000 2.400 85 K HA 0.581 4.901 4.320 -0.001 0.000 0.246 85 K C -0.915 175.621 176.600 -0.107 0.000 0.995 85 K CA -0.989 55.252 56.287 -0.077 0.000 0.840 85 K CB 1.775 34.226 32.500 -0.081 0.000 1.293 85 K HN 0.150 nan 8.250 nan 0.000 0.445 86 V N 1.672 121.475 119.914 -0.184 0.000 2.644 86 V HA 0.107 4.227 4.120 -0.001 0.000 0.305 86 V C 1.434 177.412 176.094 -0.194 0.000 1.053 86 V CA 2.154 64.306 62.300 -0.246 0.000 1.186 86 V CB 0.082 31.545 31.823 -0.600 0.000 0.895 86 V HN 1.143 nan 8.190 nan 0.000 0.490 87 G N 3.725 112.456 108.800 -0.116 0.000 2.258 87 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.233 87 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.233 87 G C 0.033 174.905 174.900 -0.046 0.000 1.006 87 G CA 0.093 45.149 45.100 -0.074 0.000 0.620 87 G HN 0.666 nan 8.290 nan 0.000 0.511 88 D N 0.912 121.284 120.400 -0.047 0.000 2.360 88 D HA 0.487 5.127 4.640 -0.001 0.000 0.242 88 D C 0.983 177.276 176.300 -0.013 0.000 1.184 88 D CA 0.026 54.009 54.000 -0.028 0.000 0.930 88 D CB 0.693 41.475 40.800 -0.029 0.000 1.161 88 D HN 0.173 nan 8.370 nan 0.000 0.447 89 I N 0.891 121.458 120.570 -0.006 0.000 2.437 89 I HA 0.242 4.412 4.170 -0.001 0.000 0.298 89 I C 0.164 176.287 176.117 0.009 0.000 0.984 89 I CA -0.894 60.408 61.300 0.004 0.000 1.214 89 I CB 1.253 39.256 38.000 0.005 0.000 1.365 89 I HN 0.070 nan 8.210 nan 0.000 0.469 90 V N 4.001 123.926 119.914 0.018 0.000 2.604 90 V HA 0.734 4.853 4.120 -0.001 0.000 0.305 90 V C -0.469 175.643 176.094 0.029 0.000 1.043 90 V CA -0.697 61.616 62.300 0.022 0.000 0.888 90 V CB 1.793 33.631 31.823 0.025 0.000 0.995 90 V HN 0.381 nan 8.190 nan 0.000 0.429 91 V N 3.907 123.837 119.914 0.026 0.000 2.487 91 V HA 0.573 4.693 4.120 -0.001 0.000 0.298 91 V C 0.510 176.625 176.094 0.035 0.000 1.028 91 V CA -0.116 62.202 62.300 0.029 0.000 0.860 91 V CB 2.002 33.834 31.823 0.015 0.000 0.991 91 V HN 1.190 nan 8.190 nan 0.000 0.427 92 S N 1.562 117.295 115.700 0.055 0.000 2.528 92 S HA 0.233 4.703 4.470 -0.001 0.000 0.277 92 S C 0.388 175.007 174.600 0.031 0.000 1.297 92 S CA -0.257 57.986 58.200 0.072 0.000 1.052 92 S CB 1.007 64.303 63.200 0.161 0.000 0.917 92 S HN 0.873 nan 8.310 nan 0.000 0.492 93 D N 0.726 121.144 120.400 0.030 0.000 2.379 93 D HA 0.212 4.852 4.640 -0.001 0.000 0.208 93 D C 0.289 176.607 176.300 0.031 0.000 1.065 93 D CA 0.077 54.076 54.000 -0.001 0.000 0.848 93 D CB 0.141 40.942 40.800 0.002 0.000 0.949 93 D HN 0.769 nan 8.370 nan 0.000 0.509 94 E N -0.835 119.421 120.200 0.093 0.000 2.388 94 E HA 0.588 4.938 4.350 -0.001 0.000 0.281 94 E C -1.993 174.711 176.600 0.174 0.000 1.046 94 E CA -0.987 55.506 56.400 0.155 0.000 0.825 94 E CB 1.769 31.527 29.700 0.096 0.000 1.243 94 E HN 0.048 nan 8.360 nan 0.000 0.438 95 A N 3.142 126.094 122.820 0.219 0.000 2.393 95 A HA 0.859 5.179 4.320 -0.001 0.000 0.306 95 A C -1.049 176.563 177.584 0.046 0.000 1.050 95 A CA -0.563 51.531 52.037 0.095 0.000 0.724 95 A CB 1.394 20.416 19.000 0.038 0.000 1.248 95 A HN 0.556 nan 8.150 nan 0.000 0.424 96 R N 0.516 120.955 120.500 -0.101 0.000 2.698 96 R HA 0.404 4.744 4.340 -0.001 0.000 0.275 96 R C -1.637 174.520 176.300 -0.238 0.000 1.001 96 R CA -0.611 55.393 56.100 -0.161 0.000 0.896 96 R CB 1.857 32.074 30.300 -0.138 0.000 1.218 96 R HN 0.750 nan 8.270 nan 0.000 0.462 97 Y N 1.850 122.145 120.300 -0.008 0.000 2.442 97 Y HA -0.024 4.525 4.550 -0.001 0.000 0.330 97 Y C 1.601 177.460 175.900 -0.068 0.000 1.129 97 Y CA 0.145 58.203 58.100 -0.070 0.000 1.365 97 Y CB 0.594 39.034 38.460 -0.032 0.000 1.233 97 Y HN 0.766 nan 8.280 nan 0.000 0.529 98 H N -1.115 118.032 119.070 0.128 0.000 2.553 98 H HA 0.056 4.612 4.556 -0.001 0.000 0.265 98 H C 0.220 175.826 175.328 0.463 0.000 0.964 98 H CA 0.535 56.752 56.048 0.282 0.000 1.156 98 H CB 0.150 29.990 29.762 0.130 0.000 1.411 98 H HN 0.598 nan 8.280 nan 0.000 0.558 99 D N 0.343 120.716 120.400 -0.045 0.000 2.538 99 D HA 0.289 4.928 4.640 -0.001 0.000 0.231 99 D C 0.098 176.364 176.300 -0.056 0.000 1.229 99 D CA -0.350 53.663 54.000 0.023 0.000 0.828 99 D CB -0.212 40.504 40.800 -0.139 0.000 1.035 99 D HN 0.424 nan 8.370 nan 0.000 0.495 100 A N 0.296 123.046 122.820 -0.116 0.000 2.292 100 A HA 0.560 4.880 4.320 -0.001 0.000 0.319 100 A C -0.971 176.396 177.584 -0.362 0.000 1.206 100 A CA -0.622 51.296 52.037 -0.199 0.000 0.835 100 A CB 1.092 20.003 19.000 -0.148 0.000 1.164 100 A HN 0.078 nan 8.150 nan 0.000 0.505 101 D N 2.367 122.630 120.400 -0.228 0.000 2.375 101 D HA 0.361 5.001 4.640 -0.001 0.000 0.241 101 D C -0.868 175.423 176.300 -0.016 0.000 1.361 101 D CA -0.167 53.710 54.000 -0.205 0.000 0.995 101 D CB 1.312 42.085 40.800 -0.044 0.000 1.312 101 D HN 0.143 nan 8.370 nan 0.000 0.576 102 V N 3.343 123.283 119.914 0.043 0.000 2.909 102 V HA 0.076 4.195 4.120 -0.001 0.000 0.362 102 V C 1.981 178.264 176.094 0.315 0.000 1.356 102 V CA 0.382 62.807 62.300 0.208 0.000 1.195 102 V CB 0.167 32.077 31.823 0.146 0.000 1.256 102 V HN 0.682 nan 8.190 nan 0.000 0.567 103 T N -1.602 113.064 114.554 0.187 0.000 2.962 103 T HA -0.102 4.248 4.350 -0.001 0.000 0.270 103 T C 1.988 176.734 174.700 0.076 0.000 1.088 103 T CA 1.369 63.568 62.100 0.165 0.000 1.127 103 T CB -0.053 68.910 68.868 0.159 0.000 0.883 103 T HN 0.509 nan 8.240 nan 0.000 0.493 104 A N 1.021 123.840 122.820 -0.001 0.000 2.032 104 A HA 0.089 4.408 4.320 -0.001 0.000 0.221 104 A C 1.581 178.929 177.584 -0.393 0.000 1.165 104 A CA 1.013 52.909 52.037 -0.235 0.000 0.645 104 A CB -0.962 17.812 19.000 -0.378 0.000 0.807 104 A HN 0.601 nan 8.150 nan 0.000 0.453 105 F N -1.178 118.843 119.950 0.120 0.000 2.660 105 F HA 0.402 4.929 4.527 -0.000 0.000 0.302 105 F C 1.712 177.474 175.800 -0.064 0.000 1.103 105 F CA 0.462 58.517 58.000 0.092 0.000 1.340 105 F CB 0.237 39.386 39.000 0.249 0.000 1.048 105 F HN 0.333 nan 8.300 nan 0.000 0.551 106 G N -0.865 107.962 108.800 0.046 0.000 2.157 106 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.239 106 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.239 106 G C -0.029 174.770 174.900 -0.168 0.000 0.982 106 G CA -0.534 44.516 45.100 -0.083 0.000 0.650 106 G HN 0.294 nan 8.290 nan 0.000 0.527 107 Y N 0.598 120.952 120.300 0.091 0.000 2.316 107 Y HA 0.550 5.099 4.550 -0.000 0.000 0.324 107 Y C 1.029 176.961 175.900 0.054 0.000 1.267 107 Y CA -0.372 57.764 58.100 0.060 0.000 1.311 107 Y CB 0.628 39.123 38.460 0.057 0.000 1.267 107 Y HN 0.241 nan 8.280 nan 0.000 0.516 108 E N 0.908 121.225 120.200 0.194 0.000 2.398 108 E HA -0.027 4.323 4.350 -0.001 0.000 0.263 108 E C -1.148 175.551 176.600 0.165 0.000 1.046 108 E CA -0.408 56.081 56.400 0.149 0.000 0.908 108 E CB 0.433 30.202 29.700 0.115 0.000 0.963 108 E HN 0.595 nan 8.360 nan 0.000 0.431 109 Y N 2.751 123.111 120.300 0.099 0.000 2.702 109 Y HA 0.120 4.670 4.550 -0.000 0.000 0.336 109 Y C 1.281 177.321 175.900 0.234 0.000 1.235 109 Y CA 1.897 60.069 58.100 0.120 0.000 1.492 109 Y CB 0.598 39.073 38.460 0.025 0.000 1.308 109 Y HN 0.758 nan 8.280 nan 0.000 0.589 110 G N 3.394 111.936 108.800 -0.431 0.000 2.267 110 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.257 110 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.257 110 G C 0.240 175.224 174.900 0.141 0.000 0.998 110 G CA 0.361 45.528 45.100 0.112 0.000 0.620 110 G HN 0.829 nan 8.290 nan 0.000 0.529 111 Q N 0.548 120.392 119.800 0.074 0.000 2.261 111 Q HA 0.671 5.011 4.340 -0.001 0.000 0.252 111 Q C -0.158 175.835 176.000 -0.012 0.000 0.915 111 Q CA -0.595 55.242 55.803 0.057 0.000 0.915 111 Q CB 0.530 29.318 28.738 0.082 0.000 1.204 111 Q HN 0.429 nan 8.270 nan 0.000 0.421 112 L N 5.975 127.180 121.223 -0.029 0.000 2.317 112 L HA 0.504 4.843 4.340 -0.001 0.000 0.281 112 L C -2.141 174.560 176.870 -0.283 0.000 1.024 112 L CA -2.554 52.197 54.840 -0.147 0.000 0.810 112 L CB 1.746 43.794 42.059 -0.018 0.000 1.240 112 L HN 0.634 nan 8.230 nan 0.000 0.427 113 P HA 0.009 nan 4.420 nan 0.000 0.263 113 P C 0.682 177.877 177.300 -0.177 0.000 1.175 113 P CA 0.817 63.573 63.100 -0.573 0.000 0.761 113 P CB 0.567 31.865 31.700 -0.669 0.000 0.794 114 G N 0.805 109.576 108.800 -0.048 0.000 2.176 114 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.253 114 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.253 114 G C 0.080 174.975 174.900 -0.009 0.000 0.979 114 G CA -0.062 45.039 45.100 0.002 0.000 0.641 114 G HN 0.686 nan 8.290 nan 0.000 0.530 115 C N 1.712 120.959 119.300 -0.089 0.000 2.779 115 C HA 0.809 5.268 4.460 -0.001 0.000 0.314 115 C C -1.757 173.040 174.990 -0.321 0.000 1.231 115 C CA -1.326 57.550 59.018 -0.238 0.000 1.652 115 C CB 2.094 29.659 27.740 -0.292 0.000 2.198 115 C HN 0.369 nan 8.230 nan 0.000 0.483 116 P HA 0.185 nan 4.420 nan 0.000 0.272 116 P C 0.187 177.190 177.300 -0.495 0.000 1.240 116 P CA 0.155 62.985 63.100 -0.451 0.000 0.791 116 P CB 0.622 32.005 31.700 -0.529 0.000 0.978 117 A N 1.506 124.169 122.820 -0.262 0.000 2.019 117 A HA 0.154 4.473 4.320 -0.001 0.000 0.219 117 A C 1.212 178.656 177.584 -0.233 0.000 1.164 117 A CA 1.723 53.668 52.037 -0.154 0.000 0.644 117 A CB -1.040 17.946 19.000 -0.024 0.000 0.805 117 A HN 0.726 nan 8.150 nan 0.000 0.449 118 G N -2.326 106.256 108.800 -0.364 0.000 2.659 118 G HA2 0.536 4.496 3.960 -0.001 0.000 0.296 118 G HA3 0.536 4.496 3.960 -0.001 0.000 0.296 118 G C -1.159 173.455 174.900 -0.477 0.000 1.369 118 G CA -0.752 44.160 45.100 -0.313 0.000 0.937 118 G HN 0.049 nan 8.290 nan 0.000 0.485 119 F N 0.969 120.893 119.950 -0.043 0.000 2.411 119 F HA 0.453 4.980 4.527 -0.000 0.000 0.352 119 F C 0.802 176.732 175.800 0.216 0.000 1.123 119 F CA -0.708 57.324 58.000 0.053 0.000 1.044 119 F CB 2.132 41.137 39.000 0.009 0.000 1.135 119 F HN -0.019 nan 8.300 nan 0.000 0.461 120 K N 2.644 123.220 120.400 0.294 0.000 2.234 120 K HA 0.635 4.955 4.320 -0.001 0.000 0.282 120 K C 0.048 176.624 176.600 -0.040 0.000 1.039 120 K CA -0.613 55.762 56.287 0.147 0.000 0.928 120 K CB 1.354 33.890 32.500 0.061 0.000 1.039 120 K HN 0.726 nan 8.250 nan 0.000 0.470 121 A N 2.456 125.094 122.820 -0.303 0.000 2.366 121 A HA 0.023 4.342 4.320 -0.001 0.000 0.249 121 A C -0.269 177.046 177.584 -0.449 0.000 1.084 121 A CA -0.318 51.184 52.037 -0.891 0.000 0.794 121 A CB 0.229 18.877 19.000 -0.587 0.000 1.034 121 A HN 0.810 nan 8.150 nan 0.000 0.491 122 D N -0.084 120.052 120.400 -0.441 0.000 2.383 122 D HA 0.173 4.813 4.640 -0.001 0.000 0.252 122 D C 0.392 176.611 176.300 -0.136 0.000 1.166 122 D CA -0.030 53.847 54.000 -0.204 0.000 0.879 122 D CB 0.627 41.337 40.800 -0.151 0.000 1.164 122 D HN 0.415 nan 8.370 nan 0.000 0.462 123 D N 3.164 123.513 120.400 -0.085 0.000 2.123 123 D HA -0.163 4.477 4.640 -0.001 0.000 0.196 123 D C 1.543 177.816 176.300 -0.045 0.000 0.992 123 D CA 1.143 55.109 54.000 -0.056 0.000 0.833 123 D CB 0.170 40.948 40.800 -0.035 0.000 0.954 123 D HN 0.493 nan 8.370 nan 0.000 0.455 124 K N 0.259 120.635 120.400 -0.040 0.000 2.026 124 K HA -0.040 4.279 4.320 -0.001 0.000 0.208 124 K C 2.394 178.975 176.600 -0.031 0.000 1.048 124 K CA 0.555 56.825 56.287 -0.028 0.000 0.929 124 K CB -0.233 32.254 32.500 -0.020 0.000 0.713 124 K HN 0.155 nan 8.250 nan 0.000 0.439 125 L N 0.943 122.140 121.223 -0.044 0.000 2.079 125 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 125 L C 2.414 179.261 176.870 -0.039 0.000 1.081 125 L CA 1.214 56.030 54.840 -0.040 0.000 0.752 125 L CB -0.575 41.449 42.059 -0.058 0.000 0.896 125 L HN 0.204 nan 8.230 nan 0.000 0.433 126 I N -0.028 120.510 120.570 -0.054 0.000 2.179 126 I HA -0.267 3.903 4.170 -0.001 0.000 0.242 126 I C 2.844 178.946 176.117 -0.024 0.000 1.088 126 I CA 1.185 62.460 61.300 -0.041 0.000 1.357 126 I CB -0.461 37.508 38.000 -0.050 0.000 1.051 126 I HN 0.200 nan 8.210 nan 0.000 0.409 127 A N 0.785 123.591 122.820 -0.023 0.000 1.902 127 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 127 A C 2.551 180.129 177.584 -0.011 0.000 1.181 127 A CA 1.815 53.843 52.037 -0.015 0.000 0.623 127 A CB -0.808 18.184 19.000 -0.014 0.000 0.818 127 A HN 0.430 nan 8.150 nan 0.000 0.443 128 A N 0.044 122.857 122.820 -0.011 0.000 1.865 128 A HA 0.110 4.430 4.320 -0.001 0.000 0.217 128 A C 2.561 180.142 177.584 -0.004 0.000 1.191 128 A CA 2.393 54.426 52.037 -0.007 0.000 0.623 128 A CB -1.241 17.756 19.000 -0.006 0.000 0.826 128 A HN 1.141 nan 8.150 nan 0.000 0.444 129 A N -0.350 122.467 122.820 -0.005 0.000 1.892 129 A HA -0.250 4.070 4.320 -0.001 0.000 0.218 129 A C 1.924 179.507 177.584 -0.001 0.000 1.188 129 A CA 1.935 53.971 52.037 -0.001 0.000 0.631 129 A CB -0.676 18.324 19.000 0.001 0.000 0.822 129 A HN 0.650 nan 8.150 nan 0.000 0.447 130 E N -0.701 119.497 120.200 -0.003 0.000 2.268 130 E HA -0.017 4.332 4.350 -0.001 0.000 0.195 130 E C 2.134 178.733 176.600 -0.003 0.000 0.995 130 E CA 0.627 57.025 56.400 -0.003 0.000 0.836 130 E CB -0.194 29.503 29.700 -0.004 0.000 0.763 130 E HN 0.654 nan 8.360 nan 0.000 0.491 131 A N 0.229 123.047 122.820 -0.003 0.000 1.929 131 A HA -0.133 4.187 4.320 -0.001 0.000 0.216 131 A C 2.295 179.878 177.584 -0.002 0.000 1.176 131 A CA 0.726 52.761 52.037 -0.003 0.000 0.628 131 A CB -0.500 18.498 19.000 -0.003 0.000 0.816 131 A HN 0.338 nan 8.150 nan 0.000 0.444 132 C N -0.589 118.710 119.300 -0.001 0.000 2.453 132 C HA -0.037 4.423 4.460 -0.001 0.000 0.277 132 C C 2.512 177.502 174.990 -0.001 0.000 1.262 132 C CA 0.811 59.829 59.018 0.000 0.000 1.718 132 C CB -1.309 26.432 27.740 0.002 0.000 2.031 132 C HN 0.627 nan 8.230 nan 0.000 0.480 133 I N 1.582 122.151 120.570 -0.000 0.000 2.151 133 I HA -0.293 3.876 4.170 -0.001 0.000 0.243 133 I C 2.755 178.871 176.117 -0.002 0.000 1.080 133 I CA 1.865 63.164 61.300 -0.001 0.000 1.339 133 I CB -0.550 37.450 38.000 -0.001 0.000 1.039 133 I HN 0.329 nan 8.210 nan 0.000 0.409 134 A N 0.320 123.139 122.820 -0.002 0.000 1.873 134 A HA -0.215 4.105 4.320 -0.001 0.000 0.215 134 A C 2.180 179.762 177.584 -0.003 0.000 1.186 134 A CA 1.639 53.674 52.037 -0.003 0.000 0.616 134 A CB -0.582 18.417 19.000 -0.003 0.000 0.823 134 A HN 0.451 nan 8.150 nan 0.000 0.442 135 E N -0.281 119.917 120.200 -0.002 0.000 2.153 135 E HA -0.085 4.265 4.350 -0.001 0.000 0.194 135 E C 1.432 178.031 176.600 -0.002 0.000 0.988 135 E CA 0.933 57.332 56.400 -0.002 0.000 0.811 135 E CB -0.200 29.499 29.700 -0.002 0.000 0.746 135 E HN 0.602 nan 8.360 nan 0.000 0.466 136 L N 0.457 121.679 121.223 -0.003 0.000 2.592 136 L HA 0.098 4.438 4.340 -0.001 0.000 0.227 136 L C 0.361 177.228 176.870 -0.004 0.000 1.127 136 L CA -0.256 54.582 54.840 -0.003 0.000 0.884 136 L CB -0.231 41.826 42.059 -0.003 0.000 1.065 136 L HN 0.147 nan 8.230 nan 0.000 0.457 137 N N 0.961 119.659 118.700 -0.004 0.000 2.740 137 N HA -0.202 4.538 4.740 -0.001 0.000 0.248 137 N C -0.632 174.873 175.510 -0.007 0.000 1.062 137 N CA 0.489 53.535 53.050 -0.005 0.000 0.704 137 N CB -1.199 37.284 38.487 -0.006 0.000 0.968 137 N HN 0.267 nan 8.380 nan 0.000 0.547 138 L N -0.026 121.193 121.223 -0.007 0.000 2.360 138 L HA 0.351 4.691 4.340 -0.001 0.000 0.271 138 L C 1.092 177.957 176.870 -0.009 0.000 1.057 138 L CA -0.754 54.081 54.840 -0.008 0.000 0.803 138 L CB 1.168 43.223 42.059 -0.007 0.000 1.207 138 L HN 0.275 nan 8.230 nan 0.000 0.445 139 N N 1.307 119.999 118.700 -0.012 0.000 2.419 139 N HA 0.543 5.283 4.740 -0.001 0.000 0.264 139 N C -1.195 174.309 175.510 -0.010 0.000 1.031 139 N CA -0.129 52.914 53.050 -0.012 0.000 0.951 139 N CB 1.210 39.686 38.487 -0.017 0.000 1.101 139 N HN 0.724 nan 8.380 nan 0.000 0.488 140 A N 2.938 125.755 122.820 -0.006 0.000 2.594 140 A HA 0.647 4.967 4.320 -0.001 0.000 0.291 140 A C -1.335 176.249 177.584 0.000 0.000 1.105 140 A CA -0.529 51.507 52.037 -0.002 0.000 0.694 140 A CB 1.684 20.684 19.000 0.000 0.000 1.291 140 A HN 0.371 nan 8.150 nan 0.000 0.410 141 V N 0.763 120.679 119.914 0.004 0.000 2.709 141 V HA 0.641 4.761 4.120 -0.001 0.000 0.308 141 V C -0.055 176.046 176.094 0.011 0.000 1.062 141 V CA -0.664 61.640 62.300 0.006 0.000 0.901 141 V CB 1.846 33.673 31.823 0.007 0.000 1.003 141 V HN 0.970 nan 8.190 nan 0.000 0.425 142 R N 1.871 122.378 120.500 0.010 0.000 2.460 142 R HA 0.809 5.149 4.340 -0.001 0.000 0.303 142 R C 0.045 176.356 176.300 0.017 0.000 0.968 142 R CA 0.440 56.548 56.100 0.012 0.000 0.889 142 R CB 1.802 32.106 30.300 0.007 0.000 1.123 142 R HN 1.094 nan 8.270 nan 0.000 0.455 143 G N 2.422 111.236 108.800 0.024 0.000 2.344 143 G HA2 0.095 4.054 3.960 -0.001 0.000 0.282 143 G HA3 0.095 4.054 3.960 -0.001 0.000 0.282 143 G C -2.005 172.919 174.900 0.041 0.000 1.281 143 G CA -0.864 44.254 45.100 0.030 0.000 0.877 143 G HN 0.568 nan 8.290 nan 0.000 0.494 144 L N 0.995 122.245 121.223 0.045 0.000 2.410 144 L HA 0.688 5.028 4.340 -0.001 0.000 0.273 144 L C -0.073 176.812 176.870 0.025 0.000 1.144 144 L CA -0.139 54.728 54.840 0.045 0.000 0.863 144 L CB 0.045 42.140 42.059 0.060 0.000 1.140 144 L HN 0.382 nan 8.230 nan 0.000 0.463 145 I N 6.131 126.714 120.570 0.021 0.000 2.404 145 I HA 0.384 4.553 4.170 -0.001 0.000 0.293 145 I C -0.490 175.600 176.117 -0.044 0.000 0.992 145 I CA -0.973 60.331 61.300 0.006 0.000 1.149 145 I CB 1.835 39.856 38.000 0.035 0.000 1.315 145 I HN 0.496 nan 8.210 nan 0.000 0.446 146 V N 2.388 122.264 119.914 -0.063 0.000 2.513 146 V HA 0.716 4.835 4.120 -0.001 0.000 0.299 146 V C -0.131 176.008 176.094 0.076 0.000 1.035 146 V CA -0.295 61.945 62.300 -0.100 0.000 0.889 146 V CB 1.482 33.157 31.823 -0.247 0.000 0.988 146 V HN 0.712 nan 8.190 nan 0.000 0.440 147 S N 2.382 118.124 115.700 0.071 0.000 2.566 147 S HA 1.001 5.471 4.470 -0.001 0.000 0.298 147 S C 0.148 174.737 174.600 -0.018 0.000 1.083 147 S CA -0.159 58.110 58.200 0.115 0.000 0.978 147 S CB 1.756 64.987 63.200 0.051 0.000 1.073 147 S HN 1.581 nan 8.310 nan 0.000 0.491 148 G N -0.117 108.655 108.800 -0.048 0.000 2.645 148 G HA2 0.525 4.484 3.960 -0.001 0.000 0.292 148 G HA3 0.525 4.484 3.960 -0.001 0.000 0.292 148 G C -1.584 173.311 174.900 -0.008 0.000 1.415 148 G CA -0.630 44.301 45.100 -0.282 0.000 0.785 148 G HN 0.503 nan 8.290 nan 0.000 0.483 149 D N 0.434 120.824 120.400 -0.017 0.000 2.561 149 D HA 0.501 5.141 4.640 -0.001 0.000 0.232 149 D C 0.528 176.874 176.300 0.076 0.000 1.198 149 D CA 0.330 54.348 54.000 0.030 0.000 0.826 149 D CB 0.730 41.529 40.800 -0.003 0.000 0.992 149 D HN 0.622 nan 8.370 nan 0.000 0.490 150 A N 0.328 123.227 122.820 0.133 0.000 2.393 150 A HA 0.488 4.807 4.320 -0.001 0.000 0.306 150 A C -0.914 176.771 177.584 0.168 0.000 1.050 150 A CA -0.740 51.389 52.037 0.154 0.000 0.724 150 A CB 1.031 20.129 19.000 0.163 0.000 1.248 150 A HN 0.096 nan 8.150 nan 0.000 0.424 151 F N 4.126 124.093 119.950 0.028 0.000 2.506 151 F HA 0.409 4.936 4.527 -0.000 0.000 0.371 151 F C -0.065 175.745 175.800 0.018 0.000 1.078 151 F CA -0.665 57.332 58.000 -0.005 0.000 1.195 151 F CB 0.392 39.356 39.000 -0.061 0.000 1.099 151 F HN 0.368 nan 8.300 nan 0.000 0.548 152 I N 7.112 127.372 120.570 -0.517 0.000 2.371 152 I HA 0.140 4.309 4.170 -0.001 0.000 0.290 152 I C -0.250 175.655 176.117 -0.353 0.000 1.028 152 I CA -0.318 60.789 61.300 -0.322 0.000 1.345 152 I CB 0.759 38.594 38.000 -0.275 0.000 1.407 152 I HN 0.638 nan 8.210 nan 0.000 0.501 153 N N 5.721 124.377 118.700 -0.074 0.000 2.697 153 N HA 0.281 5.020 4.740 -0.001 0.000 0.253 153 N C 0.131 175.667 175.510 0.042 0.000 1.604 153 N CA 0.097 53.168 53.050 0.035 0.000 0.772 153 N CB 0.915 39.545 38.487 0.238 0.000 1.267 153 N HN 0.842 nan 8.380 nan 0.000 0.510 154 G N 1.200 110.003 108.800 0.004 0.000 2.569 154 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.259 154 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.259 154 G C 0.114 175.022 174.900 0.013 0.000 1.263 154 G CA 0.860 45.967 45.100 0.012 0.000 0.928 154 G HN 1.490 nan 8.290 nan 0.000 0.572 155 S N -3.285 112.425 115.700 0.018 0.000 3.236 155 S HA -0.273 4.197 4.470 -0.001 0.000 0.629 155 S C 1.842 176.449 174.600 0.012 0.000 2.873 155 S CA 2.464 60.675 58.200 0.017 0.000 3.603 155 S CB -1.313 61.901 63.200 0.024 0.000 0.287 155 S HN 2.156 nan 8.310 nan 0.000 1.458 156 V N 2.199 122.122 119.914 0.014 0.000 2.407 156 V HA -0.056 4.064 4.120 -0.001 0.000 0.248 156 V C 2.674 178.776 176.094 0.013 0.000 1.055 156 V CA 2.767 65.074 62.300 0.011 0.000 1.049 156 V CB -1.640 30.190 31.823 0.013 0.000 0.662 156 V HN 0.987 nan 8.190 nan 0.000 0.455 157 G N -0.168 108.643 108.800 0.018 0.000 2.418 157 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.217 157 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.217 157 G C 1.578 176.465 174.900 -0.022 0.000 1.158 157 G CA 1.174 46.283 45.100 0.015 0.000 0.771 157 G HN 0.468 nan 8.290 nan 0.000 0.545 158 L N 1.143 122.350 121.223 -0.027 0.000 2.109 158 L HA 0.293 4.632 4.340 -0.001 0.000 0.207 158 L C 3.002 179.866 176.870 -0.011 0.000 1.086 158 L CA 1.955 56.771 54.840 -0.039 0.000 0.760 158 L CB -0.596 41.445 42.059 -0.030 0.000 0.910 158 L HN 0.209 nan 8.230 nan 0.000 0.437 159 A N -0.435 122.386 122.820 0.002 0.000 1.902 159 A HA -0.264 4.055 4.320 -0.001 0.000 0.217 159 A C 2.449 180.052 177.584 0.031 0.000 1.181 159 A CA 1.965 54.012 52.037 0.016 0.000 0.623 159 A CB -0.618 18.388 19.000 0.010 0.000 0.818 159 A HN 0.492 nan 8.150 nan 0.000 0.443 160 K N -0.341 120.070 120.400 0.018 0.000 2.057 160 K HA -0.080 4.239 4.320 -0.001 0.000 0.207 160 K C 1.782 178.427 176.600 0.075 0.000 1.049 160 K CA 1.551 57.849 56.287 0.018 0.000 0.931 160 K CB -0.295 32.223 32.500 0.031 0.000 0.714 160 K HN 0.532 nan 8.250 nan 0.000 0.440 161 I N 0.688 121.300 120.570 0.070 0.000 2.252 161 I HA -0.258 3.912 4.170 -0.001 0.000 0.245 161 I C 2.343 178.552 176.117 0.155 0.000 1.102 161 I CA 0.800 62.180 61.300 0.133 0.000 1.385 161 I CB -0.187 37.781 38.000 -0.052 0.000 1.064 161 I HN 0.136 nan 8.210 nan 0.000 0.414 162 R N -0.055 120.492 120.500 0.079 0.000 2.081 162 R HA -0.191 4.148 4.340 -0.001 0.000 0.235 162 R C 2.221 178.540 176.300 0.032 0.000 1.131 162 R CA 1.323 57.456 56.100 0.056 0.000 0.960 162 R CB -1.258 29.062 30.300 0.033 0.000 0.856 162 R HN 0.535 nan 8.270 nan 0.000 0.436 163 H N 1.362 120.399 119.070 -0.056 0.000 2.270 163 H HA -0.032 4.523 4.556 -0.001 0.000 0.299 163 H C 1.247 176.453 175.328 -0.203 0.000 1.077 163 H CA 1.604 57.583 56.048 -0.116 0.000 1.294 163 H CB 0.157 29.836 29.762 -0.137 0.000 1.371 163 H HN 0.116 nan 8.280 nan 0.000 0.491 164 N N -0.002 118.629 118.700 -0.114 0.000 2.331 164 N HA -0.085 4.654 4.740 -0.001 0.000 0.180 164 N C -0.142 174.850 175.510 -0.863 0.000 1.019 164 N CA 0.702 53.423 53.050 -0.549 0.000 0.881 164 N CB 0.193 38.195 38.487 -0.809 0.000 0.972 164 N HN 0.233 nan 8.380 nan 0.000 0.435 165 F N 0.293 120.251 119.950 0.014 0.000 2.593 165 F HA 0.323 4.850 4.527 -0.000 0.000 0.336 165 F C -1.765 174.036 175.800 0.002 0.000 1.491 165 F CA -1.600 56.418 58.000 0.030 0.000 1.114 165 F CB 1.574 40.623 39.000 0.082 0.000 1.468 165 F HN -0.154 nan 8.300 nan 0.000 0.579 166 P HA -0.227 nan 4.420 nan 0.000 0.223 166 P C 1.007 178.342 177.300 0.059 0.000 1.144 166 P CA 1.394 64.516 63.100 0.037 0.000 0.783 166 P CB 0.324 32.008 31.700 -0.026 0.000 0.771 167 Q N -0.466 119.388 119.800 0.089 0.000 2.319 167 Q HA 0.204 4.543 4.340 -0.001 0.000 0.202 167 Q C 0.579 176.632 176.000 0.088 0.000 0.896 167 Q CA -0.088 55.761 55.803 0.076 0.000 0.942 167 Q CB -0.549 28.232 28.738 0.071 0.000 1.083 167 Q HN 0.033 nan 8.270 nan 0.000 0.510 168 A N 2.145 125.036 122.820 0.119 0.000 2.488 168 A HA 0.314 4.634 4.320 -0.001 0.000 0.249 168 A C 1.160 178.770 177.584 0.043 0.000 1.083 168 A CA -0.239 51.845 52.037 0.078 0.000 0.768 168 A CB -0.192 18.851 19.000 0.073 0.000 1.017 168 A HN 0.573 nan 8.150 nan 0.000 0.496 169 I N -0.507 120.081 120.570 0.030 0.000 3.427 169 I HA 0.544 4.713 4.170 -0.001 0.000 0.288 169 I C 0.650 176.774 176.117 0.012 0.000 1.249 169 I CA 0.698 62.010 61.300 0.021 0.000 1.421 169 I CB 0.036 38.048 38.000 0.021 0.000 1.086 169 I HN 0.603 nan 8.210 nan 0.000 0.448 170 A N 0.492 123.317 122.820 0.008 0.000 2.605 170 A HA 0.700 5.020 4.320 -0.001 0.000 0.294 170 A C -1.467 176.112 177.584 -0.007 0.000 1.062 170 A CA -0.418 51.621 52.037 0.002 0.000 0.682 170 A CB 1.754 20.763 19.000 0.016 0.000 1.278 170 A HN 0.084 nan 8.150 nan 0.000 0.410 171 V N 1.257 121.159 119.914 -0.019 0.000 2.656 171 V HA 0.894 5.014 4.120 -0.001 0.000 0.307 171 V C -0.639 175.458 176.094 0.005 0.000 1.051 171 V CA 0.098 62.386 62.300 -0.021 0.000 0.893 171 V CB 1.677 33.439 31.823 -0.101 0.000 0.999 171 V HN 1.463 nan 8.190 nan 0.000 0.426 172 E N 5.439 125.671 120.200 0.054 0.000 2.233 172 E HA 0.530 4.880 4.350 -0.001 0.000 0.223 172 E C -0.501 176.160 176.600 0.102 0.000 1.048 172 E CA -0.600 55.844 56.400 0.073 0.000 0.883 172 E CB 1.074 30.823 29.700 0.082 0.000 1.925 172 E HN 0.420 nan 8.360 nan 0.000 0.460 173 M N -0.591 119.067 119.600 0.097 0.000 2.340 173 M HA 0.361 4.841 4.480 -0.001 0.000 0.345 173 M C -0.179 176.159 176.300 0.063 0.000 1.008 173 M CA 0.263 55.617 55.300 0.090 0.000 0.987 173 M CB 0.726 33.386 32.600 0.099 0.000 1.598 173 M HN 0.466 nan 8.290 nan 0.000 0.569 174 E N -0.017 120.211 120.200 0.046 0.000 2.505 174 E HA 0.316 4.666 4.350 -0.001 0.000 0.212 174 E C 1.784 178.366 176.600 -0.030 0.000 0.825 174 E CA 0.597 57.007 56.400 0.017 0.000 1.333 174 E CB 0.055 29.767 29.700 0.020 0.000 1.319 174 E HN 0.280 nan 8.360 nan 0.000 0.658 175 A N 0.838 123.638 122.820 -0.034 0.000 1.870 175 A HA -0.300 4.020 4.320 -0.001 0.000 0.219 175 A C 2.253 179.697 177.584 -0.233 0.000 1.224 175 A CA 2.707 54.687 52.037 -0.094 0.000 0.650 175 A CB -1.380 17.598 19.000 -0.037 0.000 0.836 175 A HN 0.271 nan 8.150 nan 0.000 0.454 176 T N 0.064 114.472 114.554 -0.243 0.000 2.833 176 T HA 0.042 4.392 4.350 -0.001 0.000 0.269 176 T C 2.128 176.528 174.700 -0.501 0.000 1.054 176 T CA 1.512 63.324 62.100 -0.481 0.000 1.135 176 T CB -0.448 68.014 68.868 -0.677 0.000 0.869 176 T HN 0.660 nan 8.240 nan 0.000 0.466 177 A N 1.186 123.906 122.820 -0.166 0.000 1.902 177 A HA 0.004 4.324 4.320 -0.001 0.000 0.217 177 A C 2.247 179.707 177.584 -0.207 0.000 1.181 177 A CA 1.134 53.135 52.037 -0.060 0.000 0.623 177 A CB -0.692 18.317 19.000 0.017 0.000 0.818 177 A HN 0.519 nan 8.150 nan 0.000 0.443 178 I N -0.240 120.188 120.570 -0.237 0.000 2.252 178 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 178 I C 2.941 178.797 176.117 -0.436 0.000 1.102 178 I CA 0.979 62.128 61.300 -0.251 0.000 1.385 178 I CB -0.305 37.577 38.000 -0.196 0.000 1.064 178 I HN 0.337 nan 8.210 nan 0.000 0.414 179 A N -0.027 122.343 122.820 -0.749 0.000 1.902 179 A HA -0.305 4.014 4.320 -0.001 0.000 0.217 179 A C 2.246 179.332 177.584 -0.830 0.000 1.181 179 A CA 2.040 53.377 52.037 -1.167 0.000 0.623 179 A CB -1.204 17.029 19.000 -1.279 0.000 0.818 179 A HN 0.575 nan 8.150 nan 0.000 0.443 180 H N -0.911 117.456 119.070 -1.171 0.000 2.352 180 H HA -0.102 4.453 4.556 -0.000 0.000 0.299 180 H C 1.926 177.074 175.328 -0.299 0.000 1.097 180 H CA 1.487 56.877 56.048 -1.097 0.000 1.311 180 H CB 0.102 29.426 29.762 -0.730 0.000 1.377 180 H HN 0.215 nan 8.280 nan 0.000 0.504 181 V N -0.082 119.788 119.914 -0.073 0.000 2.358 181 V HA -0.298 3.822 4.120 -0.001 0.000 0.246 181 V C 2.790 179.014 176.094 0.218 0.000 1.047 181 V CA 1.543 63.887 62.300 0.072 0.000 1.035 181 V CB -0.521 31.327 31.823 0.043 0.000 0.658 181 V HN 0.685 nan 8.190 nan 0.000 0.452 182 C N -0.419 118.946 119.300 0.107 0.000 2.413 182 C HA -0.201 4.259 4.460 -0.001 0.000 0.277 182 C C 2.729 177.880 174.990 0.269 0.000 1.265 182 C CA 1.562 60.696 59.018 0.194 0.000 1.752 182 C CB -1.250 26.582 27.740 0.153 0.000 1.998 182 C HN 0.789 nan 8.230 nan 0.000 0.489 183 H N 1.391 120.559 119.070 0.162 0.000 2.321 183 H HA -0.086 4.470 4.556 -0.000 0.000 0.300 183 H C 1.896 177.320 175.328 0.160 0.000 1.087 183 H CA 2.119 58.304 56.048 0.228 0.000 1.319 183 H CB -0.294 29.684 29.762 0.360 0.000 1.379 183 H HN 0.340 nan 8.280 nan 0.000 0.501 184 N N -0.543 118.251 118.700 0.157 0.000 2.289 184 N HA -0.115 4.625 4.740 -0.001 0.000 0.184 184 N C 0.518 175.849 175.510 -0.298 0.000 1.016 184 N CA 1.059 54.056 53.050 -0.088 0.000 0.872 184 N CB -0.129 38.273 38.487 -0.142 0.000 0.973 184 N HN 0.370 nan 8.380 nan 0.000 0.433 185 F N -0.053 119.906 119.950 0.015 0.000 2.678 185 F HA 0.294 4.821 4.527 -0.000 0.000 0.305 185 F C 0.534 176.330 175.800 -0.007 0.000 1.090 185 F CA -0.300 57.700 58.000 0.001 0.000 1.272 185 F CB 0.082 39.088 39.000 0.009 0.000 1.060 185 F HN -0.115 nan 8.300 nan 0.000 0.576 186 N N 0.671 119.435 118.700 0.106 0.000 2.747 186 N HA -0.152 4.588 4.740 -0.001 0.000 0.249 186 N C -0.871 174.714 175.510 0.124 0.000 1.107 186 N CA 0.423 53.515 53.050 0.071 0.000 0.707 186 N CB -1.394 37.116 38.487 0.038 0.000 1.054 186 N HN -0.006 nan 8.380 nan 0.000 0.555 187 V N 1.016 121.036 119.914 0.177 0.000 2.394 187 V HA 0.376 4.496 4.120 -0.001 0.000 0.282 187 V C -1.783 174.427 176.094 0.194 0.000 1.031 187 V CA -1.282 61.110 62.300 0.154 0.000 0.881 187 V CB 1.686 33.589 31.823 0.133 0.000 0.982 187 V HN -0.057 nan 8.190 nan 0.000 0.451 188 P HA 0.360 nan 4.420 nan 0.000 0.271 188 P C -0.920 176.480 177.300 0.166 0.000 1.218 188 P CA 0.043 63.203 63.100 0.101 0.000 0.780 188 P CB 0.374 32.089 31.700 0.026 0.000 0.901 189 F N 0.633 120.613 119.950 0.050 0.000 2.685 189 F HA 0.843 5.370 4.527 -0.001 0.000 0.315 189 F C -1.796 174.025 175.800 0.034 0.000 1.126 189 F CA -1.355 56.668 58.000 0.038 0.000 0.950 189 F CB 1.191 40.212 39.000 0.036 0.000 1.360 189 F HN 0.256 nan 8.300 nan 0.000 0.469 190 V N 1.771 121.802 119.914 0.194 0.000 3.000 190 V HA 0.629 4.749 4.120 -0.001 0.000 0.300 190 V C -1.919 174.329 176.094 0.258 0.000 1.251 190 V CA -0.656 61.690 62.300 0.077 0.000 0.972 190 V CB 2.260 34.064 31.823 -0.032 0.000 1.065 190 V HN 0.903 nan 8.190 nan 0.000 0.431 191 V N 6.548 126.609 119.914 0.244 0.000 2.370 191 V HA 0.579 4.699 4.120 -0.001 0.000 0.279 191 V C -0.344 175.810 176.094 0.100 0.000 1.029 191 V CA -0.397 62.007 62.300 0.174 0.000 0.870 191 V CB 1.622 33.548 31.823 0.172 0.000 0.984 191 V HN 0.652 nan 8.190 nan 0.000 0.451 192 V N 6.575 126.535 119.914 0.077 0.000 2.380 192 V HA 0.550 4.670 4.120 -0.001 0.000 0.286 192 V C -0.009 176.114 176.094 0.049 0.000 1.015 192 V CA -0.609 61.723 62.300 0.053 0.000 0.834 192 V CB 1.343 33.191 31.823 0.041 0.000 1.009 192 V HN 0.850 nan 8.190 nan 0.000 0.428 193 R N 2.292 122.819 120.500 0.045 0.000 2.888 193 R HA 0.910 5.249 4.340 -0.001 0.000 0.266 193 R C -0.583 175.738 176.300 0.034 0.000 1.020 193 R CA -0.632 55.495 56.100 0.045 0.000 0.963 193 R CB 2.483 32.817 30.300 0.057 0.000 1.197 193 R HN 0.735 nan 8.270 nan 0.000 0.481 194 A N 2.090 124.929 122.820 0.033 0.000 2.337 194 A HA 0.508 4.828 4.320 -0.001 0.000 0.329 194 A C -0.442 177.158 177.584 0.026 0.000 1.146 194 A CA -0.723 51.325 52.037 0.019 0.000 0.800 194 A CB 0.751 19.756 19.000 0.008 0.000 1.220 194 A HN 0.460 nan 8.150 nan 0.000 0.472 195 I N 2.887 123.465 120.570 0.013 0.000 2.452 195 I HA 0.069 4.239 4.170 -0.001 0.000 0.287 195 I C 1.376 177.508 176.117 0.025 0.000 1.079 195 I CA 0.572 61.885 61.300 0.021 0.000 1.387 195 I CB 0.436 38.434 38.000 -0.003 0.000 1.404 195 I HN 0.788 nan 8.210 nan 0.000 0.522 196 S N 4.084 119.833 115.700 0.082 0.000 2.511 196 S HA 0.155 4.625 4.470 -0.001 0.000 0.214 196 S C 0.249 174.975 174.600 0.210 0.000 0.997 196 S CA -0.325 57.942 58.200 0.112 0.000 0.908 196 S CB 0.232 63.463 63.200 0.051 0.000 0.803 196 S HN 0.766 nan 8.310 nan 0.000 0.504 197 D N -0.120 120.389 120.400 0.181 0.000 2.725 197 D HA 0.138 4.778 4.640 -0.001 0.000 0.292 197 D C -0.386 175.971 176.300 0.095 0.000 1.288 197 D CA -0.417 53.698 54.000 0.191 0.000 0.784 197 D CB 1.510 42.495 40.800 0.308 0.000 1.308 197 D HN 0.265 nan 8.370 nan 0.000 0.429 198 V N -3.346 116.612 119.914 0.074 0.000 2.982 198 V HA 0.608 4.727 4.120 -0.001 0.000 0.368 198 V C 1.192 177.286 176.094 -0.000 0.000 1.350 198 V CA 0.417 62.733 62.300 0.028 0.000 1.251 198 V CB -0.502 31.336 31.823 0.024 0.000 1.284 198 V HN 1.211 nan 8.190 nan 0.000 0.533 199 A N 0.946 123.746 122.820 -0.032 0.000 2.774 199 A HA -0.243 4.076 4.320 -0.001 0.000 0.290 199 A C 0.557 178.110 177.584 -0.053 0.000 1.484 199 A CA 1.666 53.634 52.037 -0.116 0.000 0.863 199 A CB -2.264 16.649 19.000 -0.145 0.000 0.989 199 A HN 1.097 nan 8.150 nan 0.000 0.554 200 D N -1.848 118.560 120.400 0.013 0.000 2.567 200 D HA 0.351 4.991 4.640 -0.001 0.000 0.275 200 D C 1.100 177.441 176.300 0.068 0.000 1.195 200 D CA 0.061 54.081 54.000 0.033 0.000 1.087 200 D CB -0.213 40.611 40.800 0.041 0.000 1.165 200 D HN 0.270 nan 8.370 nan 0.000 0.609 201 Q N -1.288 118.553 119.800 0.069 0.000 2.364 201 Q HA -0.150 4.190 4.340 -0.001 0.000 0.209 201 Q C 1.232 177.304 176.000 0.120 0.000 0.977 201 Q CA 0.945 56.799 55.803 0.085 0.000 0.885 201 Q CB -0.001 28.774 28.738 0.062 0.000 0.941 201 Q HN 0.521 nan 8.270 nan 0.000 0.464 202 Q N -0.046 119.831 119.800 0.128 0.000 2.198 202 Q HA 0.026 4.365 4.340 -0.001 0.000 0.209 202 Q C 1.536 177.666 176.000 0.216 0.000 0.848 202 Q CA 0.025 55.922 55.803 0.156 0.000 0.974 202 Q CB 0.503 29.317 28.738 0.127 0.000 1.115 202 Q HN 0.322 nan 8.270 nan 0.000 0.494 203 S N -0.838 115.014 115.700 0.253 0.000 2.399 203 S HA -0.230 4.240 4.470 -0.001 0.000 0.231 203 S C 1.776 176.685 174.600 0.514 0.000 1.022 203 S CA 1.132 59.543 58.200 0.351 0.000 0.983 203 S CB -0.444 62.900 63.200 0.240 0.000 0.803 203 S HN 0.561 nan 8.310 nan 0.000 0.480 204 H N 1.500 120.795 119.070 0.375 0.000 2.321 204 H HA -0.039 4.517 4.556 -0.001 0.000 0.300 204 H C 2.190 177.610 175.328 0.152 0.000 1.087 204 H CA 1.832 57.969 56.048 0.149 0.000 1.319 204 H CB -0.459 29.305 29.762 0.004 0.000 1.379 204 H HN 0.467 nan 8.280 nan 0.000 0.501 205 L N 0.492 121.814 121.223 0.164 0.000 1.994 205 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 205 L C 2.866 179.750 176.870 0.023 0.000 1.071 205 L CA 2.267 57.151 54.840 0.074 0.000 0.745 205 L CB -1.202 40.929 42.059 0.121 0.000 0.892 205 L HN 0.198 nan 8.230 nan 0.000 0.431 206 S N -1.213 114.577 115.700 0.149 0.000 2.370 206 S HA -0.274 4.196 4.470 -0.001 0.000 0.226 206 S C 2.043 176.779 174.600 0.228 0.000 1.033 206 S CA 1.613 59.959 58.200 0.244 0.000 1.011 206 S CB -0.774 62.642 63.200 0.361 0.000 0.852 206 S HN 0.563 nan 8.310 nan 0.000 0.457 207 F N 2.325 122.332 119.950 0.094 0.000 2.069 207 F HA -0.138 4.389 4.527 -0.001 0.000 0.298 207 F C 2.066 177.818 175.800 -0.080 0.000 1.113 207 F CA 2.224 60.263 58.000 0.064 0.000 1.214 207 F CB -0.550 38.486 39.000 0.061 0.000 0.978 207 F HN 0.215 nan 8.300 nan 0.000 0.474 208 D N 0.322 120.715 120.400 -0.012 0.000 2.092 208 D HA -0.190 4.449 4.640 -0.001 0.000 0.193 208 D C 2.206 178.360 176.300 -0.243 0.000 0.994 208 D CA 1.730 55.648 54.000 -0.136 0.000 0.828 208 D CB -0.504 40.194 40.800 -0.170 0.000 0.963 208 D HN 0.480 nan 8.370 nan 0.000 0.450 209 E N -0.910 119.085 120.200 -0.342 0.000 2.077 209 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 209 E C 1.166 177.305 176.600 -0.769 0.000 0.989 209 E CA 0.799 56.810 56.400 -0.648 0.000 0.800 209 E CB 0.001 29.092 29.700 -1.015 0.000 0.746 209 E HN 0.282 nan 8.360 nan 0.000 0.452 210 F N -0.701 119.185 119.950 -0.106 0.000 2.661 210 F HA 0.139 4.666 4.527 -0.001 0.000 0.306 210 F C 1.309 176.987 175.800 -0.203 0.000 1.094 210 F CA -0.343 57.586 58.000 -0.119 0.000 1.254 210 F CB 0.117 39.077 39.000 -0.068 0.000 1.040 210 F HN -0.022 nan 8.300 nan 0.000 0.562 211 L N 1.230 122.305 121.223 -0.246 0.000 2.127 211 L HA -0.133 4.207 4.340 -0.001 0.000 0.211 211 L C 2.329 179.088 176.870 -0.184 0.000 1.089 211 L CA 1.988 56.585 54.840 -0.406 0.000 0.757 211 L CB -0.847 40.792 42.059 -0.699 0.000 0.899 211 L HN 0.111 nan 8.230 nan 0.000 0.434 212 A N -1.157 121.595 122.820 -0.114 0.000 1.858 212 A HA -0.148 4.172 4.320 -0.001 0.000 0.216 212 A C 2.256 179.829 177.584 -0.019 0.000 1.190 212 A CA 2.059 54.061 52.037 -0.058 0.000 0.617 212 A CB -1.139 17.835 19.000 -0.044 0.000 0.827 212 A HN 0.284 nan 8.150 nan 0.000 0.443 213 V N -0.005 119.925 119.914 0.027 0.000 2.255 213 V HA -0.287 3.833 4.120 -0.001 0.000 0.247 213 V C 3.092 179.190 176.094 0.007 0.000 1.051 213 V CA 2.117 64.441 62.300 0.039 0.000 1.018 213 V CB -1.374 30.505 31.823 0.093 0.000 0.641 213 V HN 0.633 nan 8.190 nan 0.000 0.445 214 A N -0.041 122.778 122.820 -0.002 0.000 1.908 214 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 214 A C 2.421 179.996 177.584 -0.014 0.000 1.181 214 A CA 2.426 54.455 52.037 -0.014 0.000 0.627 214 A CB -0.869 18.115 19.000 -0.027 0.000 0.818 214 A HN 0.615 nan 8.150 nan 0.000 0.445 215 A N -0.437 122.366 122.820 -0.028 0.000 1.902 215 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 215 A C 2.132 179.710 177.584 -0.009 0.000 1.181 215 A CA 1.812 53.839 52.037 -0.017 0.000 0.623 215 A CB -0.401 18.582 19.000 -0.028 0.000 0.818 215 A HN 0.563 nan 8.150 nan 0.000 0.443 216 K N -0.829 119.565 120.400 -0.010 0.000 2.025 216 K HA -0.129 4.191 4.320 -0.001 0.000 0.207 216 K C 2.350 178.948 176.600 -0.004 0.000 1.049 216 K CA 1.334 57.617 56.287 -0.007 0.000 0.933 216 K CB -0.190 32.306 32.500 -0.006 0.000 0.714 216 K HN 0.360 nan 8.250 nan 0.000 0.438 217 Q N 0.527 120.325 119.800 -0.004 0.000 2.096 217 Q HA -0.142 4.198 4.340 -0.001 0.000 0.204 217 Q C 2.299 178.301 176.000 0.002 0.000 0.982 217 Q CA 2.081 57.882 55.803 -0.003 0.000 0.850 217 Q CB -0.435 28.298 28.738 -0.007 0.000 0.901 217 Q HN 0.388 nan 8.270 nan 0.000 0.422 218 S N -0.314 115.389 115.700 0.006 0.000 2.383 218 S HA -0.087 4.383 4.470 -0.001 0.000 0.227 218 S C 2.239 176.847 174.600 0.014 0.000 1.026 218 S CA 1.334 59.542 58.200 0.014 0.000 0.981 218 S CB -0.342 62.871 63.200 0.022 0.000 0.818 218 S HN 0.167 nan 8.310 nan 0.000 0.472 219 S N 1.488 117.193 115.700 0.009 0.000 2.356 219 S HA -0.012 4.458 4.470 -0.001 0.000 0.223 219 S C 1.783 176.386 174.600 0.005 0.000 1.032 219 S CA 1.244 59.447 58.200 0.006 0.000 1.005 219 S CB -0.673 62.526 63.200 -0.001 0.000 0.867 219 S HN 0.505 nan 8.310 nan 0.000 0.449 220 L N 1.429 122.654 121.223 0.002 0.000 2.042 220 L HA -0.019 4.320 4.340 -0.001 0.000 0.210 220 L C 2.173 179.045 176.870 0.004 0.000 1.076 220 L CA 1.908 56.748 54.840 0.001 0.000 0.749 220 L CB -0.678 41.381 42.059 -0.001 0.000 0.893 220 L HN 0.268 nan 8.230 nan 0.000 0.432 221 M N -1.100 118.504 119.600 0.006 0.000 2.117 221 M HA -0.157 4.323 4.480 -0.001 0.000 0.262 221 M C 2.281 178.588 176.300 0.012 0.000 1.065 221 M CA 1.540 56.845 55.300 0.009 0.000 1.114 221 M CB -0.926 31.681 32.600 0.011 0.000 1.361 221 M HN 0.212 nan 8.290 nan 0.000 0.408 222 V N -0.037 119.886 119.914 0.015 0.000 2.343 222 V HA -0.251 3.868 4.120 -0.001 0.000 0.247 222 V C 2.226 178.329 176.094 0.015 0.000 1.051 222 V CA 1.587 63.899 62.300 0.019 0.000 1.036 222 V CB -0.674 31.163 31.823 0.024 0.000 0.654 222 V HN 0.478 nan 8.190 nan 0.000 0.451 223 E N 0.166 120.372 120.200 0.010 0.000 2.058 223 E HA -0.192 4.158 4.350 -0.001 0.000 0.194 223 E C 2.433 179.037 176.600 0.006 0.000 0.997 223 E CA 1.748 58.152 56.400 0.007 0.000 0.801 223 E CB -0.197 29.505 29.700 0.003 0.000 0.746 223 E HN 0.565 nan 8.360 nan 0.000 0.450 224 S N 1.076 116.779 115.700 0.006 0.000 2.368 224 S HA -0.155 4.315 4.470 -0.001 0.000 0.225 224 S C 1.937 176.540 174.600 0.006 0.000 1.030 224 S CA 0.736 58.939 58.200 0.004 0.000 0.999 224 S CB -0.233 62.969 63.200 0.003 0.000 0.844 224 S HN 0.141 nan 8.310 nan 0.000 0.459 225 L N 2.001 123.229 121.223 0.008 0.000 2.046 225 L HA -0.004 4.336 4.340 -0.001 0.000 0.208 225 L C 2.204 179.080 176.870 0.010 0.000 1.077 225 L CA 1.453 56.298 54.840 0.009 0.000 0.747 225 L CB -0.773 41.294 42.059 0.012 0.000 0.896 225 L HN 0.111 nan 8.230 nan 0.000 0.432 226 V N -0.274 119.647 119.914 0.012 0.000 2.287 226 V HA -0.357 3.763 4.120 -0.001 0.000 0.248 226 V C 2.655 178.754 176.094 0.009 0.000 1.053 226 V CA 2.080 64.388 62.300 0.012 0.000 1.027 226 V CB -0.609 31.223 31.823 0.014 0.000 0.646 226 V HN 0.642 nan 8.190 nan 0.000 0.447 227 Q N 0.467 120.271 119.800 0.007 0.000 2.119 227 Q HA -0.226 4.114 4.340 -0.001 0.000 0.201 227 Q C 2.161 178.163 176.000 0.004 0.000 0.972 227 Q CA 2.196 58.002 55.803 0.005 0.000 0.847 227 Q CB -0.360 28.380 28.738 0.004 0.000 0.903 227 Q HN 0.611 nan 8.270 nan 0.000 0.433 228 K N -0.435 119.967 120.400 0.004 0.000 2.057 228 K HA -0.087 4.233 4.320 -0.001 0.000 0.207 228 K C 1.913 178.515 176.600 0.003 0.000 1.049 228 K CA 1.253 57.541 56.287 0.002 0.000 0.931 228 K CB -0.168 32.333 32.500 0.002 0.000 0.714 228 K HN 0.300 nan 8.250 nan 0.000 0.440 229 L N 0.658 121.884 121.223 0.004 0.000 2.083 229 L HA -0.076 4.264 4.340 -0.001 0.000 0.209 229 L C 1.444 178.317 176.870 0.004 0.000 1.083 229 L CA 0.573 55.416 54.840 0.004 0.000 0.752 229 L CB -0.511 41.551 42.059 0.006 0.000 0.899 229 L HN 0.239 nan 8.230 nan 0.000 0.433 230 A N 0.000 122.823 122.820 0.005 0.000 2.254 230 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 230 A CA 0.000 52.040 52.037 0.005 0.000 0.836 230 A CB 0.000 19.003 19.000 0.006 0.000 0.831 230 A HN 0.000 nan 8.150 nan 0.000 0.486