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 1f99_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDAFAKVVA QADARGEFLS NTQIDALLAI VSEGNKRLDV VNKITNNASA DATA SEQUENCE IVTNAARALF AEQPQLISPG GNAYTSRRMA ACLRDMEIVL RYVSYAMIAG DATA SEQUENCE DASVLDDRCL NGLRETYQAL GTPGASVAVA IQKMKDAALA LVNDTTGTPA DATA SEQUENCE GDCASLVAEI ATYFDRAAAA VA 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 L N 2.696 123.922 121.223 0.006 0.000 2.401 2 L HA 0.622 4.961 4.340 -0.000 0.000 0.266 2 L C -0.560 176.331 176.870 0.034 0.000 0.991 2 L CA -0.869 53.984 54.840 0.020 0.000 0.818 2 L CB 2.270 44.341 42.059 0.020 0.000 1.321 2 L HN 0.644 nan 8.230 nan 0.000 0.413 3 D N 1.434 121.873 120.400 0.065 0.000 2.549 3 D HA 0.426 5.066 4.640 -0.000 0.000 0.270 3 D C 0.901 177.275 176.300 0.123 0.000 1.181 3 D CA -0.257 53.806 54.000 0.104 0.000 1.070 3 D CB 1.045 41.932 40.800 0.146 0.000 1.154 3 D HN 0.459 nan 8.370 nan 0.000 0.602 4 A N -0.671 122.226 122.820 0.128 0.000 1.908 4 A HA -0.113 4.206 4.320 -0.000 0.000 0.218 4 A C 2.076 179.618 177.584 -0.069 0.000 1.181 4 A CA 1.247 53.271 52.037 -0.021 0.000 0.627 4 A CB -1.154 17.742 19.000 -0.173 0.000 0.818 4 A HN 0.532 nan 8.150 nan 0.000 0.445 5 F N 0.029 119.987 119.950 0.014 0.000 2.113 5 F HA -0.037 4.490 4.527 -0.000 0.000 0.297 5 F C 2.829 178.633 175.800 0.006 0.000 1.103 5 F CA 1.013 59.020 58.000 0.011 0.000 1.248 5 F CB -0.544 38.462 39.000 0.009 0.000 0.999 5 F HN 0.238 nan 8.300 nan 0.000 0.475 6 A N -0.212 122.731 122.820 0.204 0.000 2.019 6 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 6 A C 2.182 179.802 177.584 0.060 0.000 1.164 6 A CA 1.619 53.717 52.037 0.103 0.000 0.644 6 A CB -0.722 18.322 19.000 0.074 0.000 0.805 6 A HN 0.364 nan 8.150 nan 0.000 0.449 7 K N -0.302 120.127 120.400 0.050 0.000 2.148 7 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 7 K C 1.722 178.331 176.600 0.015 0.000 1.050 7 K CA 1.364 57.665 56.287 0.023 0.000 0.942 7 K CB -0.137 32.371 32.500 0.014 0.000 0.724 7 K HN 0.282 nan 8.250 nan 0.000 0.446 8 V N 0.445 120.368 119.914 0.015 0.000 2.323 8 V HA -0.191 3.929 4.120 -0.000 0.000 0.244 8 V C 2.258 178.364 176.094 0.020 0.000 1.041 8 V CA 1.223 63.529 62.300 0.009 0.000 1.025 8 V CB -0.084 31.737 31.823 -0.004 0.000 0.656 8 V HN 0.105 nan 8.190 nan 0.000 0.451 9 V N 0.515 120.450 119.914 0.035 0.000 2.332 9 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 9 V C 2.737 178.835 176.094 0.006 0.000 1.055 9 V CA 2.218 64.533 62.300 0.025 0.000 1.038 9 V CB -1.082 30.764 31.823 0.038 0.000 0.651 9 V HN 0.568 nan 8.190 nan 0.000 0.450 10 A N -1.146 121.680 122.820 0.010 0.000 1.877 10 A HA -0.313 4.006 4.320 -0.000 0.000 0.216 10 A C 2.155 179.737 177.584 -0.003 0.000 1.186 10 A CA 2.111 54.149 52.037 0.001 0.000 0.620 10 A CB -0.512 18.491 19.000 0.005 0.000 0.822 10 A HN 0.619 nan 8.150 nan 0.000 0.443 11 Q N -0.889 118.912 119.800 0.001 0.000 2.119 11 Q HA -0.056 4.284 4.340 -0.000 0.000 0.201 11 Q C 2.378 178.377 176.000 -0.002 0.000 0.972 11 Q CA 1.328 57.131 55.803 -0.000 0.000 0.847 11 Q CB -0.338 28.402 28.738 0.002 0.000 0.903 11 Q HN 0.700 nan 8.270 nan 0.000 0.433 12 A N 0.820 123.639 122.820 -0.002 0.000 1.930 12 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 12 A C 1.648 179.217 177.584 -0.025 0.000 1.175 12 A CA 1.740 53.774 52.037 -0.005 0.000 0.627 12 A CB -0.550 18.451 19.000 0.002 0.000 0.815 12 A HN 0.445 nan 8.150 nan 0.000 0.443 13 D N -0.168 120.211 120.400 -0.034 0.000 2.144 13 D HA -0.017 4.622 4.640 -0.000 0.000 0.199 13 D C 1.873 178.153 176.300 -0.033 0.000 0.984 13 D CA 1.330 55.301 54.000 -0.048 0.000 0.834 13 D CB -0.147 40.625 40.800 -0.046 0.000 0.955 13 D HN 0.337 nan 8.370 nan 0.000 0.465 14 A N -0.052 122.755 122.820 -0.021 0.000 2.125 14 A HA -0.073 4.246 4.320 -0.000 0.000 0.219 14 A C 1.963 179.540 177.584 -0.012 0.000 1.156 14 A CA 0.861 52.889 52.037 -0.015 0.000 0.671 14 A CB -0.271 18.724 19.000 -0.009 0.000 0.794 14 A HN 0.256 nan 8.150 nan 0.000 0.459 15 R N -1.618 118.876 120.500 -0.011 0.000 2.397 15 R HA 0.250 4.589 4.340 -0.000 0.000 0.241 15 R C 1.065 177.360 176.300 -0.007 0.000 0.914 15 R CA 0.404 56.501 56.100 -0.004 0.000 1.071 15 R CB 0.146 30.449 30.300 0.004 0.000 1.116 15 R HN 0.548 nan 8.270 nan 0.000 0.524 16 G N 2.172 110.957 108.800 -0.025 0.000 2.283 16 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.280 16 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.280 16 G C -0.261 174.617 174.900 -0.037 0.000 1.029 16 G CA 0.443 45.517 45.100 -0.043 0.000 0.840 16 G HN 0.400 nan 8.290 nan 0.000 0.505 17 E N -1.195 118.992 120.200 -0.023 0.000 2.202 17 E HA 0.620 4.970 4.350 -0.000 0.000 0.272 17 E C 0.149 176.759 176.600 0.017 0.000 0.951 17 E CA -0.975 55.448 56.400 0.039 0.000 0.813 17 E CB 0.764 30.499 29.700 0.058 0.000 1.151 17 E HN 0.132 nan 8.360 nan 0.000 0.398 18 F N 1.450 121.405 119.950 0.008 0.000 2.444 18 F HA 0.124 4.650 4.527 -0.001 0.000 0.331 18 F C 0.447 176.253 175.800 0.011 0.000 1.167 18 F CA -0.401 57.605 58.000 0.011 0.000 1.262 18 F CB 0.282 39.288 39.000 0.010 0.000 1.196 18 F HN 0.252 nan 8.300 nan 0.000 0.583 19 L N 1.564 122.912 121.223 0.208 0.000 2.416 19 L HA 0.168 4.507 4.340 -0.000 0.000 0.272 19 L C 0.495 177.432 176.870 0.111 0.000 1.161 19 L CA 0.161 55.075 54.840 0.123 0.000 0.845 19 L CB 0.585 42.702 42.059 0.098 0.000 1.119 19 L HN 0.726 nan 8.230 nan 0.000 0.464 20 S N 2.115 117.858 115.700 0.072 0.000 2.624 20 S HA 0.191 4.661 4.470 -0.000 0.000 0.263 20 S C 1.026 175.648 174.600 0.037 0.000 1.287 20 S CA -0.563 57.666 58.200 0.048 0.000 0.990 20 S CB 0.520 63.740 63.200 0.034 0.000 0.950 20 S HN 0.606 nan 8.310 nan 0.000 0.561 21 N N 0.967 119.681 118.700 0.023 0.000 2.188 21 N HA -0.069 4.671 4.740 -0.000 0.000 0.184 21 N C 1.695 177.215 175.510 0.016 0.000 1.018 21 N CA 1.571 54.632 53.050 0.018 0.000 0.858 21 N CB -1.132 37.360 38.487 0.009 0.000 0.989 21 N HN 0.744 nan 8.380 nan 0.000 0.426 22 T N 1.697 116.259 114.554 0.013 0.000 2.652 22 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 22 T C 1.892 176.596 174.700 0.006 0.000 1.039 22 T CA 1.197 63.301 62.100 0.007 0.000 1.153 22 T CB -0.248 68.624 68.868 0.006 0.000 0.863 22 T HN 0.358 nan 8.240 nan 0.000 0.428 23 Q N -0.077 119.729 119.800 0.010 0.000 2.181 23 Q HA -0.066 4.274 4.340 -0.000 0.000 0.205 23 Q C 2.299 178.305 176.000 0.010 0.000 0.980 23 Q CA 0.985 56.791 55.803 0.006 0.000 0.862 23 Q CB -0.198 28.551 28.738 0.017 0.000 0.905 23 Q HN 0.420 nan 8.270 nan 0.000 0.429 24 I N 0.925 121.511 120.570 0.027 0.000 2.233 24 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 24 I C 1.408 177.544 176.117 0.033 0.000 1.093 24 I CA 1.303 62.628 61.300 0.042 0.000 1.380 24 I CB -0.776 37.252 38.000 0.048 0.000 1.067 24 I HN 0.165 nan 8.210 nan 0.000 0.413 25 D N 1.180 121.592 120.400 0.020 0.000 2.144 25 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 25 D C 2.257 178.559 176.300 0.005 0.000 0.984 25 D CA 1.367 55.377 54.000 0.016 0.000 0.834 25 D CB -0.064 40.742 40.800 0.011 0.000 0.955 25 D HN 0.269 nan 8.370 nan 0.000 0.465 26 A N 0.371 123.185 122.820 -0.011 0.000 1.902 26 A HA -0.115 4.204 4.320 -0.000 0.000 0.217 26 A C 2.211 179.755 177.584 -0.067 0.000 1.181 26 A CA 0.949 52.965 52.037 -0.035 0.000 0.623 26 A CB -0.707 18.265 19.000 -0.046 0.000 0.818 26 A HN 0.244 nan 8.150 nan 0.000 0.443 27 L N -0.955 120.224 121.223 -0.074 0.000 2.395 27 L HA -0.012 4.327 4.340 -0.000 0.000 0.218 27 L C 2.261 179.155 176.870 0.039 0.000 1.130 27 L CA 0.262 55.020 54.840 -0.137 0.000 0.826 27 L CB -0.331 41.664 42.059 -0.105 0.000 0.941 27 L HN 0.329 nan 8.230 nan 0.000 0.451 28 L N -0.363 120.895 121.223 0.058 0.000 2.217 28 L HA -0.130 4.210 4.340 -0.000 0.000 0.211 28 L C 2.811 179.715 176.870 0.056 0.000 1.107 28 L CA 0.926 55.812 54.840 0.078 0.000 0.783 28 L CB -0.464 41.629 42.059 0.055 0.000 0.919 28 L HN 0.237 nan 8.230 nan 0.000 0.442 29 A N 0.374 123.208 122.820 0.023 0.000 1.877 29 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 29 A C 2.188 179.787 177.584 0.026 0.000 1.186 29 A CA 1.503 53.550 52.037 0.016 0.000 0.620 29 A CB -0.638 18.360 19.000 -0.004 0.000 0.822 29 A HN 0.334 nan 8.150 nan 0.000 0.443 30 I N -0.219 120.358 120.570 0.011 0.000 2.163 30 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 30 I C 2.309 178.502 176.117 0.127 0.000 1.085 30 I CA 1.299 62.623 61.300 0.040 0.000 1.347 30 I CB -0.437 37.535 38.000 -0.045 0.000 1.044 30 I HN 0.149 nan 8.210 nan 0.000 0.408 31 V N -0.123 119.902 119.914 0.185 0.000 2.392 31 V HA -0.288 3.831 4.120 -0.000 0.000 0.249 31 V C 2.558 178.708 176.094 0.093 0.000 1.059 31 V CA 2.017 64.417 62.300 0.166 0.000 1.051 31 V CB -0.550 31.370 31.823 0.162 0.000 0.658 31 V HN 0.375 nan 8.190 nan 0.000 0.455 32 S N -0.704 115.039 115.700 0.072 0.000 2.368 32 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 32 S C 1.660 176.287 174.600 0.045 0.000 1.030 32 S CA 1.209 59.438 58.200 0.049 0.000 0.999 32 S CB -0.243 62.979 63.200 0.037 0.000 0.844 32 S HN 0.671 nan 8.310 nan 0.000 0.459 33 E N 0.410 120.640 120.200 0.049 0.000 2.365 33 E HA 0.086 4.436 4.350 -0.000 0.000 0.188 33 E C 1.678 178.311 176.600 0.054 0.000 1.102 33 E CA -0.055 56.371 56.400 0.045 0.000 0.927 33 E CB -0.027 29.697 29.700 0.040 0.000 1.073 33 E HN 0.532 nan 8.360 nan 0.000 0.467 34 G N 2.071 110.908 108.800 0.061 0.000 2.453 34 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.215 34 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.215 34 G C 1.472 176.401 174.900 0.049 0.000 1.201 34 G CA 0.413 45.551 45.100 0.064 0.000 0.784 34 G HN 0.216 nan 8.290 nan 0.000 0.545 35 N N 0.939 119.662 118.700 0.039 0.000 2.060 35 N HA -0.116 4.624 4.740 -0.000 0.000 0.195 35 N C 2.171 177.701 175.510 0.034 0.000 1.028 35 N CA 1.318 54.388 53.050 0.032 0.000 0.861 35 N CB -0.295 38.208 38.487 0.026 0.000 1.029 35 N HN 0.413 nan 8.380 nan 0.000 0.428 36 K N 0.603 121.024 120.400 0.035 0.000 2.026 36 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 36 K C 2.168 178.794 176.600 0.042 0.000 1.048 36 K CA 0.800 57.108 56.287 0.035 0.000 0.929 36 K CB -0.150 32.370 32.500 0.033 0.000 0.713 36 K HN 0.166 nan 8.250 nan 0.000 0.439 37 R N 0.866 121.397 120.500 0.051 0.000 2.096 37 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 37 R C 2.166 178.501 176.300 0.058 0.000 1.127 37 R CA 0.978 57.115 56.100 0.062 0.000 0.968 37 R CB -0.109 30.236 30.300 0.075 0.000 0.861 37 R HN 0.039 nan 8.270 nan 0.000 0.440 38 L N 1.320 122.573 121.223 0.050 0.000 2.083 38 L HA -0.167 4.172 4.340 -0.000 0.000 0.209 38 L C 1.711 178.604 176.870 0.038 0.000 1.083 38 L CA 1.762 56.627 54.840 0.042 0.000 0.752 38 L CB -0.650 41.431 42.059 0.035 0.000 0.899 38 L HN 0.178 nan 8.230 nan 0.000 0.433 39 D N -1.085 119.337 120.400 0.036 0.000 2.117 39 D HA -0.126 4.513 4.640 -0.000 0.000 0.198 39 D C 2.351 178.674 176.300 0.038 0.000 0.982 39 D CA 1.203 55.223 54.000 0.033 0.000 0.828 39 D CB -0.007 40.811 40.800 0.029 0.000 0.967 39 D HN 0.132 nan 8.370 nan 0.000 0.464 40 V N 1.602 121.543 119.914 0.045 0.000 2.252 40 V HA -0.260 3.859 4.120 -0.000 0.000 0.249 40 V C 2.807 178.936 176.094 0.057 0.000 1.056 40 V CA 2.075 64.408 62.300 0.055 0.000 1.022 40 V CB -0.789 31.073 31.823 0.065 0.000 0.641 40 V HN 0.163 nan 8.190 nan 0.000 0.445 41 V N -1.070 118.878 119.914 0.055 0.000 2.667 41 V HA -0.138 3.982 4.120 -0.000 0.000 0.252 41 V C 2.135 178.253 176.094 0.039 0.000 1.065 41 V CA 2.308 64.637 62.300 0.049 0.000 1.083 41 V CB -1.186 30.668 31.823 0.051 0.000 0.692 41 V HN 0.539 nan 8.190 nan 0.000 0.468 42 N N 1.005 119.727 118.700 0.036 0.000 2.120 42 N HA -0.155 4.584 4.740 -0.000 0.000 0.188 42 N C 1.804 177.331 175.510 0.028 0.000 1.024 42 N CA 1.445 54.512 53.050 0.029 0.000 0.852 42 N CB -0.301 38.202 38.487 0.026 0.000 1.003 42 N HN 0.348 nan 8.380 nan 0.000 0.424 43 K N 0.339 120.758 120.400 0.032 0.000 2.097 43 K HA -0.044 4.276 4.320 -0.000 0.000 0.206 43 K C 2.025 178.647 176.600 0.036 0.000 1.049 43 K CA 0.798 57.104 56.287 0.032 0.000 0.933 43 K CB -0.334 32.187 32.500 0.035 0.000 0.717 43 K HN 0.369 nan 8.250 nan 0.000 0.442 44 I N 0.317 120.913 120.570 0.045 0.000 2.193 44 I HA -0.224 3.945 4.170 -0.000 0.000 0.240 44 I C 2.196 178.330 176.117 0.029 0.000 1.084 44 I CA 1.129 62.459 61.300 0.049 0.000 1.365 44 I CB -0.539 37.499 38.000 0.064 0.000 1.064 44 I HN 0.083 nan 8.210 nan 0.000 0.410 45 T N 0.975 115.540 114.554 0.019 0.000 2.737 45 T HA -0.167 4.182 4.350 -0.000 0.000 0.269 45 T C 1.530 176.237 174.700 0.012 0.000 1.040 45 T CA 1.476 63.582 62.100 0.010 0.000 1.142 45 T CB -0.270 68.607 68.868 0.015 0.000 0.861 45 T HN 0.246 nan 8.240 nan 0.000 0.456 46 N N 1.077 119.787 118.700 0.016 0.000 2.412 46 N HA 0.093 4.833 4.740 -0.000 0.000 0.184 46 N C 0.868 176.387 175.510 0.014 0.000 1.101 46 N CA 0.305 53.364 53.050 0.015 0.000 0.881 46 N CB 0.133 38.630 38.487 0.015 0.000 0.969 46 N HN 0.398 nan 8.380 nan 0.000 0.459 47 N N -0.290 118.420 118.700 0.017 0.000 2.197 47 N HA 0.190 4.929 4.740 -0.000 0.000 0.228 47 N C 0.963 176.483 175.510 0.018 0.000 1.212 47 N CA -0.032 53.028 53.050 0.017 0.000 0.883 47 N CB 1.007 39.505 38.487 0.019 0.000 1.107 47 N HN 0.044 nan 8.380 nan 0.000 0.519 48 A N 0.881 123.710 122.820 0.016 0.000 1.892 48 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 48 A C 2.337 179.930 177.584 0.016 0.000 1.188 48 A CA 1.802 53.848 52.037 0.015 0.000 0.631 48 A CB -0.463 18.539 19.000 0.003 0.000 0.822 48 A HN 0.206 nan 8.150 nan 0.000 0.447 49 S N -0.187 115.522 115.700 0.014 0.000 2.382 49 S HA -0.009 4.461 4.470 -0.000 0.000 0.228 49 S C 2.284 176.895 174.600 0.018 0.000 1.027 49 S CA 1.144 59.354 58.200 0.016 0.000 0.991 49 S CB -0.481 62.727 63.200 0.014 0.000 0.823 49 S HN 0.815 nan 8.310 nan 0.000 0.469 50 A N 1.539 124.368 122.820 0.015 0.000 1.902 50 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 50 A C 2.075 179.665 177.584 0.010 0.000 1.181 50 A CA 1.137 53.182 52.037 0.013 0.000 0.623 50 A CB -0.696 18.310 19.000 0.010 0.000 0.818 50 A HN 0.471 nan 8.150 nan 0.000 0.443 51 I N -0.529 120.049 120.570 0.013 0.000 2.179 51 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 51 I C 2.363 178.485 176.117 0.008 0.000 1.088 51 I CA 1.186 62.492 61.300 0.009 0.000 1.357 51 I CB -0.319 37.697 38.000 0.026 0.000 1.051 51 I HN 0.160 nan 8.210 nan 0.000 0.409 52 V N 0.398 120.324 119.914 0.020 0.000 2.307 52 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 52 V C 2.472 178.580 176.094 0.023 0.000 1.045 52 V CA 2.504 64.817 62.300 0.023 0.000 1.024 52 V CB -0.881 30.962 31.823 0.032 0.000 0.651 52 V HN 0.462 nan 8.190 nan 0.000 0.449 53 T N 0.051 114.622 114.554 0.029 0.000 2.812 53 T HA -0.113 4.237 4.350 -0.000 0.000 0.264 53 T C 1.829 176.548 174.700 0.033 0.000 1.042 53 T CA 1.315 63.440 62.100 0.042 0.000 1.140 53 T CB -0.327 68.565 68.868 0.040 0.000 0.870 53 T HN 0.381 nan 8.240 nan 0.000 0.445 54 N N 1.617 120.325 118.700 0.014 0.000 2.142 54 N HA 0.039 4.779 4.740 -0.000 0.000 0.186 54 N C 2.121 177.621 175.510 -0.017 0.000 1.023 54 N CA 1.257 54.309 53.050 0.003 0.000 0.852 54 N CB -0.536 37.949 38.487 -0.004 0.000 0.998 54 N HN 0.420 nan 8.380 nan 0.000 0.424 55 A N 0.860 123.662 122.820 -0.031 0.000 1.930 55 A HA 0.085 4.404 4.320 -0.000 0.000 0.217 55 A C 2.338 179.860 177.584 -0.104 0.000 1.175 55 A CA 1.724 53.721 52.037 -0.066 0.000 0.627 55 A CB -0.665 18.296 19.000 -0.065 0.000 0.815 55 A HN 0.306 nan 8.150 nan 0.000 0.443 56 A N -0.026 122.749 122.820 -0.074 0.000 1.873 56 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 56 A C 2.200 179.726 177.584 -0.096 0.000 1.186 56 A CA 1.797 53.755 52.037 -0.132 0.000 0.616 56 A CB -0.505 18.542 19.000 0.078 0.000 0.823 56 A HN 0.553 nan 8.150 nan 0.000 0.442 57 R N -0.167 120.372 120.500 0.064 0.000 2.096 57 R HA -0.160 4.179 4.340 -0.000 0.000 0.240 57 R C 2.242 178.566 176.300 0.040 0.000 1.139 57 R CA 1.901 58.074 56.100 0.122 0.000 0.952 57 R CB -0.527 29.820 30.300 0.078 0.000 0.854 57 R HN 0.418 nan 8.270 nan 0.000 0.436 58 A N 0.859 123.660 122.820 -0.033 0.000 1.908 58 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 58 A C 2.080 179.601 177.584 -0.104 0.000 1.181 58 A CA 1.535 53.539 52.037 -0.054 0.000 0.627 58 A CB -0.724 18.237 19.000 -0.065 0.000 0.818 58 A HN 0.437 nan 8.150 nan 0.000 0.445 59 L N -1.445 119.641 121.223 -0.229 0.000 2.017 59 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 59 L C 2.065 178.762 176.870 -0.289 0.000 1.073 59 L CA 2.081 56.721 54.840 -0.334 0.000 0.745 59 L CB -0.724 40.990 42.059 -0.575 0.000 0.894 59 L HN 0.313 nan 8.230 nan 0.000 0.432 60 F N -0.099 119.848 119.950 -0.005 0.000 2.407 60 F HA 0.094 4.621 4.527 -0.001 0.000 0.299 60 F C 2.474 178.273 175.800 -0.001 0.000 1.097 60 F CA 0.698 58.698 58.000 -0.001 0.000 1.422 60 F CB -1.369 37.634 39.000 0.005 0.000 1.067 60 F HN 0.196 nan 8.300 nan 0.000 0.539 61 A N -0.204 122.697 122.820 0.135 0.000 1.968 61 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 61 A C 2.113 179.721 177.584 0.041 0.000 1.169 61 A CA 1.416 53.498 52.037 0.076 0.000 0.638 61 A CB -0.499 18.529 19.000 0.046 0.000 0.812 61 A HN 0.392 nan 8.150 nan 0.000 0.446 62 E N -0.777 119.431 120.200 0.013 0.000 2.190 62 E HA -0.018 4.331 4.350 -0.000 0.000 0.191 62 E C 0.463 177.069 176.600 0.011 0.000 0.978 62 E CA 0.476 56.875 56.400 -0.001 0.000 0.839 62 E CB 0.115 29.798 29.700 -0.028 0.000 0.787 62 E HN 0.617 nan 8.360 nan 0.000 0.473 63 Q N 0.832 120.648 119.800 0.027 0.000 2.851 63 Q HA 0.121 4.461 4.340 -0.000 0.000 0.331 63 Q C -2.052 174.010 176.000 0.103 0.000 0.979 63 Q CA -1.371 54.459 55.803 0.046 0.000 0.955 63 Q CB 1.178 29.928 28.738 0.020 0.000 1.298 63 Q HN 0.113 nan 8.270 nan 0.000 0.432 64 P HA -0.204 nan 4.420 nan 0.000 0.234 64 P C 0.477 177.819 177.300 0.070 0.000 1.167 64 P CA 0.971 64.127 63.100 0.094 0.000 0.763 64 P CB 0.430 32.165 31.700 0.058 0.000 0.835 65 Q N -0.435 119.400 119.800 0.059 0.000 2.364 65 Q HA -0.030 4.310 4.340 -0.000 0.000 0.207 65 Q C 2.189 178.224 176.000 0.059 0.000 0.970 65 Q CA 0.954 56.780 55.803 0.038 0.000 0.888 65 Q CB -1.179 27.574 28.738 0.026 0.000 0.951 65 Q HN 0.248 nan 8.270 nan 0.000 0.469 66 L N 0.771 122.063 121.223 0.115 0.000 2.093 66 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 66 L C 2.168 179.098 176.870 0.100 0.000 1.085 66 L CA 1.103 56.036 54.840 0.154 0.000 0.755 66 L CB -0.474 41.775 42.059 0.317 0.000 0.904 66 L HN 0.427 nan 8.230 nan 0.000 0.435 67 I N -4.785 115.811 120.570 0.043 0.000 3.956 67 I HA 0.183 4.353 4.170 -0.000 0.000 0.333 67 I C 0.739 176.876 176.117 0.033 0.000 1.302 67 I CA -0.212 61.073 61.300 -0.025 0.000 1.122 67 I CB 0.156 38.042 38.000 -0.189 0.000 1.013 67 I HN -0.082 nan 8.210 nan 0.000 0.405 68 S N 2.507 118.201 115.700 -0.009 0.000 2.603 68 S HA 0.307 4.777 4.470 -0.000 0.000 0.268 68 S C -2.213 172.212 174.600 -0.292 0.000 1.317 68 S CA -0.637 57.504 58.200 -0.098 0.000 1.012 68 S CB 0.340 63.493 63.200 -0.078 0.000 0.926 68 S HN 0.106 nan 8.310 nan 0.000 0.539 69 P HA 0.040 nan 4.420 nan 0.000 0.261 69 P C 0.880 177.864 177.300 -0.526 0.000 1.165 69 P CA 1.391 63.814 63.100 -1.128 0.000 0.759 69 P CB -0.028 31.243 31.700 -0.716 0.000 0.772 70 G N 1.989 110.556 108.800 -0.388 0.000 2.205 70 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.261 70 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.261 70 G C 0.659 175.564 174.900 0.008 0.000 0.980 70 G CA -0.088 44.969 45.100 -0.071 0.000 0.632 70 G HN 0.894 nan 8.290 nan 0.000 0.533 71 G N -0.576 108.234 108.800 0.017 0.000 2.572 71 G HA2 0.414 4.374 3.960 -0.000 0.000 0.261 71 G HA3 0.414 4.374 3.960 -0.000 0.000 0.261 71 G C 0.616 175.584 174.900 0.114 0.000 1.197 71 G CA 0.434 45.571 45.100 0.062 0.000 0.870 71 G HN 0.325 nan 8.290 nan 0.000 0.548 72 N N -0.272 118.481 118.700 0.088 0.000 2.494 72 N HA 0.068 4.807 4.740 -0.000 0.000 0.182 72 N C 1.686 177.247 175.510 0.086 0.000 1.076 72 N CA 0.984 54.084 53.050 0.082 0.000 0.908 72 N CB 0.153 38.673 38.487 0.056 0.000 0.967 72 N HN 0.443 nan 8.380 nan 0.000 0.449 73 A N -1.038 121.840 122.820 0.097 0.000 2.535 73 A HA 0.153 4.472 4.320 -0.000 0.000 0.273 73 A C -0.143 177.436 177.584 -0.008 0.000 1.267 73 A CA -0.531 51.535 52.037 0.049 0.000 0.940 73 A CB -0.460 18.594 19.000 0.090 0.000 1.101 73 A HN 0.396 nan 8.150 nan 0.000 0.521 74 Y N 2.046 122.310 120.300 -0.059 0.000 2.314 74 Y HA 0.409 4.958 4.550 -0.000 0.000 0.334 74 Y C 0.864 176.735 175.900 -0.048 0.000 1.266 74 Y CA 0.718 58.777 58.100 -0.068 0.000 1.391 74 Y CB 0.405 38.838 38.460 -0.045 0.000 1.306 74 Y HN 0.886 nan 8.280 nan 0.000 0.558 75 T N 0.552 114.493 114.554 -1.023 0.000 0.541 75 T HA -0.202 4.148 4.350 -0.000 0.000 0.774 75 T C 0.461 174.966 174.700 -0.325 0.000 0.992 75 T CA 0.233 61.920 62.100 -0.688 0.000 4.077 75 T CB -1.689 66.903 68.868 -0.459 0.000 2.303 75 T HN 0.831 nan 8.240 nan 0.000 0.398 76 S N 0.657 116.222 115.700 -0.225 0.000 2.402 76 S HA -0.068 4.402 4.470 -0.000 0.000 0.229 76 S C 2.001 176.545 174.600 -0.093 0.000 1.021 76 S CA 1.288 59.407 58.200 -0.135 0.000 0.974 76 S CB -0.375 62.766 63.200 -0.098 0.000 0.800 76 S HN 0.744 nan 8.310 nan 0.000 0.484 77 R N 1.137 121.584 120.500 -0.088 0.000 2.081 77 R HA 0.019 4.358 4.340 -0.000 0.000 0.235 77 R C 2.368 178.648 176.300 -0.033 0.000 1.131 77 R CA 1.100 57.170 56.100 -0.049 0.000 0.960 77 R CB -0.053 30.221 30.300 -0.043 0.000 0.856 77 R HN 0.281 nan 8.270 nan 0.000 0.436 78 R N -0.330 120.140 120.500 -0.050 0.000 2.090 78 R HA -0.092 4.248 4.340 -0.000 0.000 0.228 78 R C 2.260 178.558 176.300 -0.004 0.000 1.110 78 R CA 1.387 57.478 56.100 -0.015 0.000 0.973 78 R CB -0.274 30.017 30.300 -0.015 0.000 0.869 78 R HN 0.201 nan 8.270 nan 0.000 0.440 79 M N 0.909 120.483 119.600 -0.043 0.000 2.086 79 M HA -0.069 4.411 4.480 -0.000 0.000 0.261 79 M C 2.143 178.453 176.300 0.017 0.000 1.067 79 M CA 1.816 57.097 55.300 -0.031 0.000 1.116 79 M CB -0.282 32.257 32.600 -0.103 0.000 1.348 79 M HN 0.110 nan 8.290 nan 0.000 0.407 80 A N -0.136 122.684 122.820 -0.000 0.000 1.908 80 A HA -0.006 4.313 4.320 -0.000 0.000 0.218 80 A C 2.380 179.987 177.584 0.038 0.000 1.181 80 A CA 2.145 54.192 52.037 0.017 0.000 0.627 80 A CB -1.495 17.506 19.000 0.001 0.000 0.818 80 A HN 0.669 nan 8.150 nan 0.000 0.445 81 A N -1.286 121.558 122.820 0.040 0.000 1.933 81 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 81 A C 2.385 180.019 177.584 0.083 0.000 1.175 81 A CA 1.681 53.754 52.037 0.060 0.000 0.628 81 A CB -1.326 17.710 19.000 0.060 0.000 0.814 81 A HN 0.822 nan 8.150 nan 0.000 0.444 82 C N -0.675 118.678 119.300 0.089 0.000 2.457 82 C HA 0.071 4.531 4.460 -0.000 0.000 0.278 82 C C 2.570 177.626 174.990 0.111 0.000 1.309 82 C CA 1.004 60.088 59.018 0.111 0.000 1.735 82 C CB -1.489 26.348 27.740 0.162 0.000 1.992 82 C HN 0.577 nan 8.230 nan 0.000 0.493 83 L N 0.612 121.900 121.223 0.107 0.000 2.141 83 L HA -0.068 4.271 4.340 -0.000 0.000 0.209 83 L C 2.995 179.908 176.870 0.072 0.000 1.094 83 L CA 1.523 56.418 54.840 0.092 0.000 0.763 83 L CB -0.819 41.290 42.059 0.084 0.000 0.908 83 L HN 0.396 nan 8.230 nan 0.000 0.437 84 R N 0.516 121.057 120.500 0.069 0.000 2.073 84 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 84 R C 1.729 178.077 176.300 0.079 0.000 1.134 84 R CA 2.096 58.234 56.100 0.064 0.000 0.952 84 R CB -0.209 30.128 30.300 0.062 0.000 0.850 84 R HN 0.292 nan 8.270 nan 0.000 0.433 85 D N 0.410 120.870 120.400 0.100 0.000 2.144 85 D HA -0.168 4.471 4.640 -0.000 0.000 0.199 85 D C 1.961 178.329 176.300 0.113 0.000 0.984 85 D CA 1.395 55.471 54.000 0.127 0.000 0.834 85 D CB -0.161 40.743 40.800 0.173 0.000 0.955 85 D HN 0.336 nan 8.370 nan 0.000 0.465 86 M N 0.087 119.739 119.600 0.088 0.000 2.175 86 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 86 M C 2.138 178.481 176.300 0.071 0.000 1.063 86 M CA 1.073 56.418 55.300 0.076 0.000 1.119 86 M CB -0.048 32.582 32.600 0.051 0.000 1.377 86 M HN -0.010 nan 8.290 nan 0.000 0.415 87 E N 0.709 120.942 120.200 0.056 0.000 2.072 87 E HA -0.175 4.174 4.350 -0.000 0.000 0.190 87 E C 1.892 178.498 176.600 0.010 0.000 0.982 87 E CA 0.947 57.364 56.400 0.028 0.000 0.803 87 E CB 0.227 29.940 29.700 0.022 0.000 0.755 87 E HN 0.309 nan 8.360 nan 0.000 0.453 88 I N 0.971 121.572 120.570 0.052 0.000 2.127 88 I HA -0.246 3.923 4.170 -0.000 0.000 0.241 88 I C 2.542 178.738 176.117 0.132 0.000 1.075 88 I CA 0.897 62.252 61.300 0.092 0.000 1.334 88 I CB -1.439 36.669 38.000 0.180 0.000 1.040 88 I HN 0.047 nan 8.210 nan 0.000 0.405 89 V N 0.615 120.609 119.914 0.135 0.000 2.287 89 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 89 V C 2.574 178.689 176.094 0.034 0.000 1.053 89 V CA 1.575 63.949 62.300 0.124 0.000 1.027 89 V CB -0.667 31.235 31.823 0.132 0.000 0.646 89 V HN 0.317 nan 8.190 nan 0.000 0.447 90 L N -0.304 120.935 121.223 0.026 0.000 2.083 90 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 90 L C 2.551 179.310 176.870 -0.186 0.000 1.083 90 L CA 1.874 56.707 54.840 -0.012 0.000 0.752 90 L CB -0.567 41.522 42.059 0.050 0.000 0.899 90 L HN 0.162 nan 8.230 nan 0.000 0.433 91 R N -2.020 118.309 120.500 -0.285 0.000 2.070 91 R HA -0.205 4.135 4.340 -0.000 0.000 0.233 91 R C 2.273 177.945 176.300 -1.047 0.000 1.137 91 R CA 2.150 57.860 56.100 -0.651 0.000 0.945 91 R CB -0.544 29.365 30.300 -0.652 0.000 0.845 91 R HN 0.337 nan 8.270 nan 0.000 0.430 92 Y N -0.242 119.749 120.300 -0.515 0.000 2.274 92 Y HA -0.183 4.367 4.550 -0.001 0.000 0.290 92 Y C 2.248 177.951 175.900 -0.327 0.000 1.145 92 Y CA 0.902 58.788 58.100 -0.355 0.000 1.203 92 Y CB -0.295 38.091 38.460 -0.123 0.000 0.984 92 Y HN -0.116 nan 8.280 nan 0.000 0.533 93 V N -0.800 118.974 119.914 -0.234 0.000 2.427 93 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 93 V C 2.491 178.419 176.094 -0.276 0.000 1.051 93 V CA 1.976 64.077 62.300 -0.332 0.000 1.048 93 V CB -0.898 30.558 31.823 -0.612 0.000 0.666 93 V HN 0.533 nan 8.190 nan 0.000 0.456 94 S N -0.507 115.020 115.700 -0.287 0.000 2.382 94 S HA -0.223 4.247 4.470 -0.000 0.000 0.228 94 S C 2.040 176.607 174.600 -0.056 0.000 1.027 94 S CA 1.619 59.714 58.200 -0.174 0.000 0.991 94 S CB -0.441 62.624 63.200 -0.225 0.000 0.823 94 S HN 0.569 nan 8.310 nan 0.000 0.469 95 Y N 1.839 122.067 120.300 -0.120 0.000 2.163 95 Y HA 0.273 4.823 4.550 -0.000 0.000 0.288 95 Y C 3.031 178.848 175.900 -0.138 0.000 1.136 95 Y CA -0.034 58.003 58.100 -0.104 0.000 1.147 95 Y CB -1.520 36.889 38.460 -0.085 0.000 0.987 95 Y HN 0.393 nan 8.280 nan 0.000 0.509 96 A N -0.481 122.280 122.820 -0.098 0.000 1.972 96 A HA -0.224 4.095 4.320 -0.000 0.000 0.219 96 A C 2.305 179.631 177.584 -0.429 0.000 1.169 96 A CA 1.906 53.690 52.037 -0.421 0.000 0.635 96 A CB -0.728 17.754 19.000 -0.862 0.000 0.810 96 A HN 0.413 nan 8.150 nan 0.000 0.446 97 M N -0.679 118.823 119.600 -0.163 0.000 2.156 97 M HA 0.040 4.520 4.480 -0.000 0.000 0.264 97 M C 1.715 178.080 176.300 0.108 0.000 1.067 97 M CA 1.363 56.743 55.300 0.134 0.000 1.131 97 M CB -0.233 32.455 32.600 0.147 0.000 1.368 97 M HN 0.291 nan 8.290 nan 0.000 0.416 98 I N 0.245 120.859 120.570 0.074 0.000 2.202 98 I HA -0.182 3.987 4.170 -0.000 0.000 0.242 98 I C 2.339 178.505 176.117 0.083 0.000 1.091 98 I CA 1.607 62.956 61.300 0.082 0.000 1.368 98 I CB -1.456 36.592 38.000 0.081 0.000 1.058 98 I HN 0.359 nan 8.210 nan 0.000 0.410 99 A N -0.088 122.765 122.820 0.056 0.000 1.933 99 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 99 A C 2.007 179.649 177.584 0.097 0.000 1.175 99 A CA 1.736 53.811 52.037 0.063 0.000 0.628 99 A CB -0.893 18.119 19.000 0.021 0.000 0.814 99 A HN 0.627 nan 8.150 nan 0.000 0.444 100 G N -1.332 107.524 108.800 0.092 0.000 2.143 100 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.249 100 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.249 100 G C -0.159 174.827 174.900 0.143 0.000 0.981 100 G CA 0.712 45.901 45.100 0.149 0.000 0.665 100 G HN 0.909 nan 8.290 nan 0.000 0.528 101 D N -1.562 118.869 120.400 0.053 0.000 2.857 101 D HA 0.709 5.349 4.640 -0.000 0.000 0.227 101 D C 0.904 177.161 176.300 -0.071 0.000 1.192 101 D CA 0.398 54.425 54.000 0.044 0.000 0.857 101 D CB 1.008 41.829 40.800 0.034 0.000 1.645 101 D HN 0.515 nan 8.370 nan 0.000 0.482 102 A N 2.031 124.849 122.820 -0.005 0.000 2.239 102 A HA 0.004 4.324 4.320 -0.000 0.000 0.209 102 A C 1.952 179.506 177.584 -0.049 0.000 1.171 102 A CA 1.354 53.353 52.037 -0.063 0.000 0.768 102 A CB -0.781 18.263 19.000 0.073 0.000 0.790 102 A HN 0.563 nan 8.150 nan 0.000 0.478 103 S N -0.407 115.277 115.700 -0.027 0.000 2.359 103 S HA -0.168 4.301 4.470 -0.000 0.000 0.224 103 S C 1.845 176.431 174.600 -0.023 0.000 1.035 103 S CA 1.518 59.707 58.200 -0.019 0.000 1.018 103 S CB -1.007 62.189 63.200 -0.007 0.000 0.876 103 S HN 0.621 nan 8.310 nan 0.000 0.448 104 V N 1.111 121.021 119.914 -0.007 0.000 2.490 104 V HA -0.063 4.057 4.120 -0.000 0.000 0.250 104 V C 2.356 178.455 176.094 0.010 0.000 1.061 104 V CA 1.894 64.217 62.300 0.039 0.000 1.064 104 V CB -0.623 31.268 31.823 0.113 0.000 0.670 104 V HN 0.555 nan 8.190 nan 0.000 0.461 105 L N 0.779 121.989 121.223 -0.022 0.000 1.970 105 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 105 L C 2.228 179.015 176.870 -0.139 0.000 1.071 105 L CA 2.701 57.492 54.840 -0.081 0.000 0.751 105 L CB -1.055 40.950 42.059 -0.089 0.000 0.889 105 L HN 0.400 nan 8.230 nan 0.000 0.432 106 D N -0.610 119.738 120.400 -0.087 0.000 2.097 106 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 106 D C 1.789 178.031 176.300 -0.097 0.000 0.984 106 D CA 1.366 55.320 54.000 -0.078 0.000 0.826 106 D CB -0.361 40.415 40.800 -0.040 0.000 0.973 106 D HN 0.391 nan 8.370 nan 0.000 0.460 107 D N 0.733 121.081 120.400 -0.086 0.000 2.077 107 D HA -0.060 4.580 4.640 -0.000 0.000 0.197 107 D C 1.878 178.105 176.300 -0.121 0.000 0.983 107 D CA 0.833 54.786 54.000 -0.079 0.000 0.841 107 D CB -0.160 40.612 40.800 -0.047 0.000 0.992 107 D HN 0.141 nan 8.370 nan 0.000 0.450 108 R N -0.346 120.057 120.500 -0.161 0.000 2.313 108 R HA 0.134 4.473 4.340 -0.000 0.000 0.199 108 R C 1.237 177.211 176.300 -0.543 0.000 0.958 108 R CA 0.052 56.016 56.100 -0.226 0.000 1.047 108 R CB 0.041 30.319 30.300 -0.037 0.000 0.955 108 R HN 0.280 nan 8.270 nan 0.000 0.481 109 C N -1.225 117.746 119.300 -0.549 0.000 3.108 109 C HA 0.223 4.683 4.460 -0.000 0.000 0.459 109 C C 1.997 176.824 174.990 -0.272 0.000 1.439 109 C CA -0.221 58.465 59.018 -0.554 0.000 2.376 109 C CB -0.262 26.955 27.740 -0.871 0.000 2.844 109 C HN 0.329 nan 8.230 nan 0.000 0.516 110 L N 1.753 122.853 121.223 -0.205 0.000 2.362 110 L HA 0.045 4.385 4.340 -0.000 0.000 0.219 110 L C 0.543 177.352 176.870 -0.102 0.000 1.134 110 L CA 0.795 55.565 54.840 -0.116 0.000 0.807 110 L CB -1.141 40.873 42.059 -0.073 0.000 0.927 110 L HN 0.473 nan 8.230 nan 0.000 0.447 111 N N 0.542 119.175 118.700 -0.112 0.000 2.440 111 N HA 0.131 4.871 4.740 -0.000 0.000 0.265 111 N C 1.158 176.610 175.510 -0.096 0.000 1.239 111 N CA 0.645 53.641 53.050 -0.089 0.000 0.909 111 N CB 0.503 38.940 38.487 -0.084 0.000 1.066 111 N HN 0.281 nan 8.380 nan 0.000 0.474 112 G N 2.005 110.757 108.800 -0.080 0.000 2.189 112 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.267 112 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.267 112 G C 0.810 175.632 174.900 -0.130 0.000 0.975 112 G CA 0.098 45.146 45.100 -0.086 0.000 0.644 112 G HN 0.511 nan 8.290 nan 0.000 0.537 113 L N 0.309 121.434 121.223 -0.164 0.000 2.265 113 L HA 0.201 4.540 4.340 -0.000 0.000 0.215 113 L C 2.706 179.419 176.870 -0.263 0.000 1.117 113 L CA 2.445 57.105 54.840 -0.301 0.000 0.782 113 L CB -0.502 41.406 42.059 -0.252 0.000 0.914 113 L HN 0.455 nan 8.230 nan 0.000 0.441 114 R N -0.923 119.526 120.500 -0.084 0.000 2.066 114 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 114 R C 2.067 178.367 176.300 -0.001 0.000 1.131 114 R CA 1.376 57.479 56.100 0.006 0.000 0.955 114 R CB -0.138 30.175 30.300 0.021 0.000 0.851 114 R HN 0.356 nan 8.270 nan 0.000 0.432 115 E N -0.368 119.815 120.200 -0.029 0.000 2.358 115 E HA -0.064 4.286 4.350 -0.000 0.000 0.195 115 E C 1.586 178.167 176.600 -0.032 0.000 1.010 115 E CA 0.761 57.154 56.400 -0.012 0.000 0.856 115 E CB 0.269 29.961 29.700 -0.013 0.000 0.795 115 E HN 0.303 nan 8.360 nan 0.000 0.504 116 T N 0.441 114.925 114.554 -0.117 0.000 2.699 116 T HA -0.183 4.166 4.350 -0.000 0.000 0.268 116 T C 1.329 175.984 174.700 -0.076 0.000 1.036 116 T CA 1.314 63.312 62.100 -0.169 0.000 1.147 116 T CB -0.212 68.443 68.868 -0.356 0.000 0.862 116 T HN 0.228 nan 8.240 nan 0.000 0.446 117 Y N 0.673 120.980 120.300 0.012 0.000 2.397 117 Y HA 0.225 4.775 4.550 -0.000 0.000 0.292 117 Y C 2.560 178.469 175.900 0.016 0.000 1.115 117 Y CA -0.402 57.708 58.100 0.017 0.000 1.208 117 Y CB -0.633 37.838 38.460 0.018 0.000 1.046 117 Y HN 0.218 nan 8.280 nan 0.000 0.552 118 Q N -0.019 119.873 119.800 0.152 0.000 2.049 118 Q HA -0.111 4.229 4.340 -0.000 0.000 0.198 118 Q C 2.370 178.411 176.000 0.068 0.000 0.971 118 Q CA 1.348 57.207 55.803 0.093 0.000 0.833 118 Q CB -0.080 28.695 28.738 0.061 0.000 0.896 118 Q HN 0.416 nan 8.270 nan 0.000 0.434 119 A N 0.674 123.526 122.820 0.054 0.000 1.930 119 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 119 A C 1.971 179.586 177.584 0.053 0.000 1.175 119 A CA 0.930 52.992 52.037 0.041 0.000 0.627 119 A CB -0.597 18.419 19.000 0.026 0.000 0.815 119 A HN 0.418 nan 8.150 nan 0.000 0.443 120 L N -1.496 119.773 121.223 0.076 0.000 2.291 120 L HA 0.024 4.364 4.340 -0.000 0.000 0.214 120 L C 1.857 178.774 176.870 0.077 0.000 1.120 120 L CA 0.843 55.733 54.840 0.085 0.000 0.799 120 L CB -0.510 41.625 42.059 0.126 0.000 0.925 120 L HN 0.645 nan 8.230 nan 0.000 0.446 121 G N -0.094 108.752 108.800 0.077 0.000 2.141 121 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.242 121 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.242 121 G C 0.297 175.228 174.900 0.052 0.000 0.982 121 G CA 0.261 45.396 45.100 0.058 0.000 0.662 121 G HN 0.277 nan 8.290 nan 0.000 0.527 122 T N 2.765 117.360 114.554 0.069 0.000 2.814 122 T HA 0.464 4.814 4.350 -0.000 0.000 0.297 122 T C -2.112 172.561 174.700 -0.044 0.000 0.956 122 T CA -0.423 61.678 62.100 0.002 0.000 1.123 122 T CB 1.464 70.319 68.868 -0.021 0.000 0.902 122 T HN 0.117 nan 8.240 nan 0.000 0.528 123 P HA 0.183 nan 4.420 nan 0.000 0.269 123 P C 1.161 178.393 177.300 -0.114 0.000 1.263 123 P CA -0.171 62.895 63.100 -0.058 0.000 0.813 123 P CB 0.355 32.032 31.700 -0.038 0.000 0.868 124 G N 3.699 112.466 108.800 -0.056 0.000 2.440 124 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 124 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 124 G C 1.486 176.363 174.900 -0.039 0.000 1.154 124 G CA 0.804 45.886 45.100 -0.030 0.000 0.767 124 G HN 0.497 nan 8.290 nan 0.000 0.552 125 A N 0.786 123.590 122.820 -0.026 0.000 1.940 125 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 125 A C 2.707 180.263 177.584 -0.047 0.000 1.176 125 A CA 2.333 54.356 52.037 -0.025 0.000 0.631 125 A CB -0.521 18.470 19.000 -0.016 0.000 0.814 125 A HN 0.351 nan 8.150 nan 0.000 0.446 126 S N -0.285 115.374 115.700 -0.068 0.000 2.383 126 S HA -0.096 4.373 4.470 -0.000 0.000 0.227 126 S C 1.816 176.349 174.600 -0.112 0.000 1.026 126 S CA 1.294 59.442 58.200 -0.086 0.000 0.981 126 S CB -0.487 62.666 63.200 -0.079 0.000 0.818 126 S HN 0.355 nan 8.310 nan 0.000 0.472 127 V N 2.296 122.126 119.914 -0.141 0.000 2.407 127 V HA -0.176 3.943 4.120 -0.000 0.000 0.248 127 V C 2.698 178.760 176.094 -0.054 0.000 1.055 127 V CA 1.604 63.819 62.300 -0.142 0.000 1.049 127 V CB -1.331 30.339 31.823 -0.255 0.000 0.662 127 V HN 0.546 nan 8.190 nan 0.000 0.455 128 A N -0.077 122.722 122.820 -0.034 0.000 1.898 128 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 128 A C 2.386 179.957 177.584 -0.022 0.000 1.181 128 A CA 1.925 53.960 52.037 -0.003 0.000 0.620 128 A CB -0.623 18.379 19.000 0.004 0.000 0.819 128 A HN 0.342 nan 8.150 nan 0.000 0.442 129 V N -0.065 119.820 119.914 -0.049 0.000 2.407 129 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 129 V C 3.040 179.085 176.094 -0.082 0.000 1.055 129 V CA 1.778 64.039 62.300 -0.065 0.000 1.049 129 V CB -1.256 30.519 31.823 -0.080 0.000 0.662 129 V HN 0.614 nan 8.190 nan 0.000 0.455 130 A N 0.255 123.018 122.820 -0.094 0.000 1.883 130 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 130 A C 2.155 179.708 177.584 -0.051 0.000 1.186 130 A CA 2.191 54.169 52.037 -0.097 0.000 0.624 130 A CB -0.597 18.346 19.000 -0.094 0.000 0.822 130 A HN 0.530 nan 8.150 nan 0.000 0.444 131 I N -0.582 119.986 120.570 -0.003 0.000 2.394 131 I HA -0.291 3.878 4.170 -0.000 0.000 0.251 131 I C 2.754 178.848 176.117 -0.038 0.000 1.136 131 I CA 1.297 62.631 61.300 0.056 0.000 1.425 131 I CB -0.395 37.683 38.000 0.130 0.000 1.079 131 I HN 0.441 nan 8.210 nan 0.000 0.425 132 Q N 0.652 120.417 119.800 -0.059 0.000 2.050 132 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 132 Q C 2.248 178.153 176.000 -0.159 0.000 0.980 132 Q CA 1.143 56.886 55.803 -0.100 0.000 0.840 132 Q CB -0.080 28.618 28.738 -0.067 0.000 0.898 132 Q HN 0.360 nan 8.270 nan 0.000 0.424 133 K N 0.679 121.000 120.400 -0.131 0.000 2.009 133 K HA -0.129 4.191 4.320 -0.000 0.000 0.210 133 K C 1.984 178.478 176.600 -0.177 0.000 1.049 133 K CA 1.408 57.615 56.287 -0.133 0.000 0.929 133 K CB -0.415 32.017 32.500 -0.113 0.000 0.714 133 K HN 0.318 nan 8.250 nan 0.000 0.440 134 M N 0.863 120.353 119.600 -0.185 0.000 2.213 134 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 134 M C 2.336 178.302 176.300 -0.558 0.000 1.062 134 M CA 1.394 56.564 55.300 -0.217 0.000 1.105 134 M CB -0.280 32.294 32.600 -0.044 0.000 1.385 134 M HN 0.140 nan 8.290 nan 0.000 0.417 135 K N 0.692 120.568 120.400 -0.873 0.000 2.001 135 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 135 K C 1.282 177.565 176.600 -0.528 0.000 1.048 135 K CA 1.888 57.436 56.287 -1.232 0.000 0.932 135 K CB -0.035 31.958 32.500 -0.845 0.000 0.715 135 K HN 0.181 nan 8.250 nan 0.000 0.437 136 D N 0.756 120.968 120.400 -0.314 0.000 2.104 136 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 136 D C 1.843 178.058 176.300 -0.141 0.000 0.994 136 D CA 1.584 55.477 54.000 -0.177 0.000 0.830 136 D CB -0.380 40.343 40.800 -0.128 0.000 0.959 136 D HN 0.404 nan 8.370 nan 0.000 0.452 137 A N 0.892 123.622 122.820 -0.149 0.000 1.902 137 A HA -0.005 4.314 4.320 -0.000 0.000 0.217 137 A C 2.296 179.838 177.584 -0.069 0.000 1.181 137 A CA 2.277 54.259 52.037 -0.093 0.000 0.623 137 A CB -0.674 18.278 19.000 -0.079 0.000 0.818 137 A HN 0.253 nan 8.150 nan 0.000 0.443 138 A N -0.967 121.794 122.820 -0.098 0.000 1.968 138 A HA 0.148 4.468 4.320 -0.000 0.000 0.217 138 A C 1.896 179.487 177.584 0.013 0.000 1.169 138 A CA 1.335 53.370 52.037 -0.003 0.000 0.638 138 A CB -0.398 18.661 19.000 0.097 0.000 0.812 138 A HN 0.361 nan 8.150 nan 0.000 0.446 139 L N -0.307 120.897 121.223 -0.031 0.000 2.141 139 L HA -0.069 4.270 4.340 -0.000 0.000 0.209 139 L C 2.890 179.757 176.870 -0.005 0.000 1.094 139 L CA 1.627 56.465 54.840 -0.003 0.000 0.763 139 L CB -1.248 40.794 42.059 -0.028 0.000 0.908 139 L HN 0.398 nan 8.230 nan 0.000 0.437 140 A N -0.614 122.193 122.820 -0.021 0.000 1.858 140 A HA -0.164 4.155 4.320 -0.000 0.000 0.216 140 A C 2.347 179.930 177.584 -0.002 0.000 1.190 140 A CA 1.586 53.614 52.037 -0.015 0.000 0.617 140 A CB -0.829 18.156 19.000 -0.024 0.000 0.827 140 A HN 0.343 nan 8.150 nan 0.000 0.443 141 L N -0.418 120.806 121.223 0.002 0.000 2.083 141 L HA -0.153 4.186 4.340 -0.000 0.000 0.209 141 L C 2.439 179.322 176.870 0.020 0.000 1.083 141 L CA 0.876 55.723 54.840 0.012 0.000 0.752 141 L CB -0.337 41.732 42.059 0.017 0.000 0.899 141 L HN 0.245 nan 8.230 nan 0.000 0.433 142 V N -0.286 119.645 119.914 0.029 0.000 2.594 142 V HA -0.274 3.846 4.120 -0.000 0.000 0.253 142 V C 1.654 177.763 176.094 0.025 0.000 1.069 142 V CA 1.887 64.208 62.300 0.035 0.000 1.082 142 V CB -0.713 31.140 31.823 0.051 0.000 0.680 142 V HN 0.516 nan 8.190 nan 0.000 0.469 143 N N -0.868 117.842 118.700 0.017 0.000 2.398 143 N HA -0.001 4.738 4.740 -0.000 0.000 0.188 143 N C -0.102 175.414 175.510 0.010 0.000 1.122 143 N CA -0.126 52.932 53.050 0.012 0.000 0.866 143 N CB 0.210 38.701 38.487 0.007 0.000 0.970 143 N HN 0.408 nan 8.380 nan 0.000 0.462 144 D N 0.529 120.936 120.400 0.010 0.000 2.390 144 D HA 0.083 4.723 4.640 -0.000 0.000 0.249 144 D C -0.223 176.083 176.300 0.010 0.000 1.144 144 D CA 0.647 54.652 54.000 0.009 0.000 0.880 144 D CB 0.991 41.796 40.800 0.008 0.000 1.182 144 D HN -0.028 nan 8.370 nan 0.000 0.451 145 T N 1.058 115.617 114.554 0.008 0.000 2.859 145 T HA 0.701 5.050 4.350 -0.000 0.000 0.281 145 T C -0.227 174.477 174.700 0.008 0.000 1.005 145 T CA -0.604 61.502 62.100 0.009 0.000 1.025 145 T CB 1.377 70.250 68.868 0.008 0.000 0.977 145 T HN 0.245 nan 8.240 nan 0.000 0.458 146 T N 1.626 116.185 114.554 0.008 0.000 3.839 146 T HA 0.420 4.769 4.350 -0.000 0.000 0.231 146 T C 0.679 175.384 174.700 0.009 0.000 0.592 146 T CA 0.007 62.111 62.100 0.008 0.000 0.901 146 T CB -0.667 68.205 68.868 0.007 0.000 1.337 146 T HN 1.278 nan 8.240 nan 0.000 0.486 147 G N 1.827 110.632 108.800 0.008 0.000 2.195 147 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.224 147 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.224 147 G C 0.235 175.142 174.900 0.010 0.000 0.990 147 G CA 0.652 45.757 45.100 0.009 0.000 0.639 147 G HN 1.552 nan 8.290 nan 0.000 0.514 148 T N -0.142 114.418 114.554 0.011 0.000 2.907 148 T HA 0.737 5.087 4.350 -0.000 0.000 0.292 148 T C -3.068 171.639 174.700 0.011 0.000 1.043 148 T CA -1.306 60.801 62.100 0.013 0.000 1.003 148 T CB 2.795 71.672 68.868 0.015 0.000 1.084 148 T HN 0.048 nan 8.240 nan 0.000 0.483 149 P HA 0.522 nan 4.420 nan 0.000 0.280 149 P C -0.838 176.468 177.300 0.011 0.000 1.244 149 P CA -0.506 62.601 63.100 0.011 0.000 0.784 149 P CB 0.663 32.370 31.700 0.011 0.000 0.913 150 A N 2.420 125.246 122.820 0.009 0.000 2.425 150 A HA 0.641 4.960 4.320 -0.000 0.000 0.249 150 A C 0.687 178.276 177.584 0.009 0.000 1.084 150 A CA 0.775 52.817 52.037 0.009 0.000 0.781 150 A CB -0.294 18.710 19.000 0.007 0.000 1.019 150 A HN 0.704 nan 8.150 nan 0.000 0.490 151 G N 0.248 109.054 108.800 0.009 0.000 2.428 151 G HA2 0.432 4.391 3.960 -0.000 0.000 0.305 151 G HA3 0.432 4.391 3.960 -0.000 0.000 0.305 151 G C -1.853 173.053 174.900 0.009 0.000 1.260 151 G CA -0.181 44.925 45.100 0.009 0.000 0.853 151 G HN 0.743 nan 8.290 nan 0.000 0.480 152 D N -0.701 119.704 120.400 0.009 0.000 2.359 152 D HA 0.500 5.140 4.640 -0.000 0.000 0.230 152 D C 0.554 176.860 176.300 0.010 0.000 1.118 152 D CA -0.372 53.633 54.000 0.008 0.000 0.844 152 D CB 0.755 41.559 40.800 0.006 0.000 1.059 152 D HN 0.351 nan 8.370 nan 0.000 0.493 153 C N 3.880 123.187 119.300 0.011 0.000 2.881 153 C HA 0.460 4.920 4.460 -0.000 0.000 0.290 153 C C 2.131 177.127 174.990 0.010 0.000 1.362 153 C CA 0.089 59.115 59.018 0.014 0.000 1.757 153 C CB -1.215 26.536 27.740 0.019 0.000 2.265 153 C HN 0.799 nan 8.230 nan 0.000 0.600 154 A N 2.066 124.889 122.820 0.005 0.000 1.917 154 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 154 A C 2.265 179.847 177.584 -0.004 0.000 1.182 154 A CA 2.620 54.658 52.037 0.000 0.000 0.633 154 A CB -0.709 18.290 19.000 -0.002 0.000 0.819 154 A HN 0.660 nan 8.150 nan 0.000 0.448 155 S N 0.474 116.171 115.700 -0.004 0.000 2.359 155 S HA -0.185 4.285 4.470 -0.000 0.000 0.222 155 S C 1.705 176.296 174.600 -0.014 0.000 1.038 155 S CA 1.631 59.825 58.200 -0.010 0.000 1.051 155 S CB -0.712 62.486 63.200 -0.004 0.000 0.944 155 S HN 0.323 nan 8.310 nan 0.000 0.433 156 L N 1.414 122.638 121.223 0.001 0.000 2.131 156 L HA 0.022 4.362 4.340 -0.000 0.000 0.210 156 L C 2.628 179.501 176.870 0.005 0.000 1.092 156 L CA 1.065 55.910 54.840 0.009 0.000 0.759 156 L CB -1.742 40.336 42.059 0.031 0.000 0.903 156 L HN 0.254 nan 8.230 nan 0.000 0.435 157 V N 0.159 120.078 119.914 0.009 0.000 2.427 157 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 157 V C 2.763 178.854 176.094 -0.005 0.000 1.051 157 V CA 1.401 63.711 62.300 0.016 0.000 1.048 157 V CB -0.789 31.043 31.823 0.014 0.000 0.666 157 V HN 0.452 nan 8.190 nan 0.000 0.456 158 A N -0.861 121.943 122.820 -0.028 0.000 1.969 158 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 158 A C 2.244 179.760 177.584 -0.113 0.000 1.169 158 A CA 1.793 53.800 52.037 -0.050 0.000 0.635 158 A CB -0.384 18.587 19.000 -0.047 0.000 0.810 158 A HN 0.595 nan 8.150 nan 0.000 0.445 159 E N -0.082 120.029 120.200 -0.147 0.000 2.028 159 E HA -0.149 4.200 4.350 -0.000 0.000 0.191 159 E C 1.889 178.217 176.600 -0.454 0.000 0.988 159 E CA 1.396 57.598 56.400 -0.330 0.000 0.799 159 E CB -0.221 29.347 29.700 -0.219 0.000 0.755 159 E HN 0.719 nan 8.360 nan 0.000 0.447 160 I N 0.771 121.259 120.570 -0.136 0.000 2.286 160 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 160 I C 2.585 178.793 176.117 0.151 0.000 1.115 160 I CA 0.887 62.219 61.300 0.052 0.000 1.392 160 I CB -0.498 37.642 38.000 0.234 0.000 1.065 160 I HN 0.076 nan 8.210 nan 0.000 0.418 161 A N 1.090 123.969 122.820 0.098 0.000 1.908 161 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 161 A C 2.436 180.072 177.584 0.088 0.000 1.181 161 A CA 2.546 54.663 52.037 0.133 0.000 0.627 161 A CB -1.138 17.887 19.000 0.040 0.000 0.818 161 A HN 0.410 nan 8.150 nan 0.000 0.445 162 T N -0.965 113.550 114.554 -0.065 0.000 2.708 162 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 162 T C 1.749 176.467 174.700 0.031 0.000 1.037 162 T CA 1.729 63.785 62.100 -0.074 0.000 1.146 162 T CB -0.459 68.286 68.868 -0.205 0.000 0.865 162 T HN 0.528 nan 8.240 nan 0.000 0.435 163 Y N 0.246 120.555 120.300 0.016 0.000 2.224 163 Y HA 0.024 4.574 4.550 -0.000 0.000 0.289 163 Y C 2.039 177.894 175.900 -0.076 0.000 1.146 163 Y CA -0.154 57.910 58.100 -0.061 0.000 1.182 163 Y CB -1.052 37.318 38.460 -0.151 0.000 0.983 163 Y HN 0.200 nan 8.280 nan 0.000 0.524 164 F N 0.520 120.563 119.950 0.155 0.000 2.113 164 F HA -0.143 4.383 4.527 -0.000 0.000 0.297 164 F C 1.999 177.838 175.800 0.066 0.000 1.103 164 F CA 1.537 59.591 58.000 0.091 0.000 1.248 164 F CB -0.626 38.406 39.000 0.055 0.000 0.999 164 F HN -0.021 nan 8.300 nan 0.000 0.475 165 D N -0.563 119.980 120.400 0.239 0.000 2.178 165 D HA -0.155 4.485 4.640 -0.000 0.000 0.201 165 D C 2.250 178.616 176.300 0.112 0.000 0.980 165 D CA 0.872 54.955 54.000 0.139 0.000 0.842 165 D CB -0.266 40.588 40.800 0.091 0.000 0.948 165 D HN 0.012 nan 8.370 nan 0.000 0.472 166 R N 0.652 121.222 120.500 0.117 0.000 2.083 166 R HA -0.075 4.264 4.340 -0.000 0.000 0.237 166 R C 2.058 178.404 176.300 0.077 0.000 1.137 166 R CA 1.661 57.817 56.100 0.093 0.000 0.951 166 R CB -0.546 29.827 30.300 0.122 0.000 0.851 166 R HN 0.145 nan 8.270 nan 0.000 0.434 167 A N 0.014 122.887 122.820 0.089 0.000 1.877 167 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 167 A C 2.337 179.980 177.584 0.098 0.000 1.186 167 A CA 1.766 53.852 52.037 0.081 0.000 0.620 167 A CB -1.082 17.972 19.000 0.090 0.000 0.822 167 A HN 0.479 nan 8.150 nan 0.000 0.443 168 A N -0.317 122.573 122.820 0.116 0.000 1.972 168 A HA 0.160 4.480 4.320 -0.000 0.000 0.219 168 A C 2.434 180.062 177.584 0.074 0.000 1.169 168 A CA 2.080 54.176 52.037 0.097 0.000 0.635 168 A CB -0.831 18.225 19.000 0.094 0.000 0.810 168 A HN 1.022 nan 8.150 nan 0.000 0.446 169 A N -0.353 122.508 122.820 0.068 0.000 1.929 169 A HA 0.307 4.627 4.320 -0.000 0.000 0.216 169 A C 2.402 180.017 177.584 0.051 0.000 1.176 169 A CA 1.550 53.618 52.037 0.052 0.000 0.628 169 A CB -0.841 18.186 19.000 0.046 0.000 0.816 169 A HN 1.030 nan 8.150 nan 0.000 0.444 170 A N -0.094 122.756 122.820 0.051 0.000 2.121 170 A HA 0.096 4.416 4.320 -0.000 0.000 0.218 170 A C 2.086 179.703 177.584 0.056 0.000 1.154 170 A CA 1.806 53.867 52.037 0.040 0.000 0.679 170 A CB -0.760 18.253 19.000 0.021 0.000 0.795 170 A HN 1.166 nan 8.150 nan 0.000 0.458 171 V N -4.058 115.914 119.914 0.097 0.000 3.307 171 V HA 0.545 4.665 4.120 -0.000 0.000 0.253 171 V C 1.264 177.449 176.094 0.152 0.000 1.149 171 V CA 0.325 62.728 62.300 0.173 0.000 1.112 171 V CB -1.066 30.929 31.823 0.286 0.000 0.777 171 V HN 0.503 nan 8.190 nan 0.000 0.464 172 A N 0.000 122.874 122.820 0.091 0.000 2.254 172 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 172 A CA 0.000 52.074 52.037 0.062 0.000 0.836 172 A CB 0.000 19.025 19.000 0.042 0.000 0.831 172 A HN 0.000 nan 8.150 nan 0.000 0.486