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 2c7k_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDAFSRVVE QADKKGAYLS NDEINALQAI VADSNKRLDV VNRLTSNASS DATA SEQUENCE IVANAYRALV AERPQVFNPG GPCFHHRNQA ACIRDLGFIL RYVTYSVLAG DATA SEQUENCE DTSVMDDRCL NGLRETYQAL GTPGDAVASG IKKMKEAALK IANDPNGITK DATA SEQUENCE GDCSQLMSEL ASYFDRAAAA 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 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 2 L N 3.731 124.955 121.223 0.001 0.000 2.393 2 L HA 0.757 5.096 4.340 -0.000 0.000 0.260 2 L C -1.121 175.760 176.870 0.019 0.000 1.002 2 L CA -0.012 54.835 54.840 0.012 0.000 0.818 2 L CB 2.179 44.242 42.059 0.007 0.000 1.369 2 L HN 0.817 nan 8.230 nan 0.000 0.412 3 D N 0.894 121.320 120.400 0.045 0.000 2.553 3 D HA 0.509 5.149 4.640 -0.000 0.000 0.249 3 D C 0.697 177.019 176.300 0.037 0.000 1.062 3 D CA -0.064 53.972 54.000 0.060 0.000 1.085 3 D CB 0.905 41.777 40.800 0.120 0.000 1.350 3 D HN 0.524 nan 8.370 nan 0.000 0.575 4 A N -0.620 122.183 122.820 -0.027 0.000 1.986 4 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 4 A C 1.824 179.245 177.584 -0.271 0.000 1.171 4 A CA 1.372 53.287 52.037 -0.203 0.000 0.640 4 A CB -0.989 17.780 19.000 -0.384 0.000 0.811 4 A HN 0.500 nan 8.150 nan 0.000 0.451 5 F N -0.871 119.088 119.950 0.016 0.000 2.164 5 F HA 0.012 4.539 4.527 -0.000 0.000 0.287 5 F C 2.854 178.657 175.800 0.007 0.000 1.086 5 F CA 1.160 59.167 58.000 0.012 0.000 1.249 5 F CB -0.851 38.154 39.000 0.010 0.000 1.059 5 F HN 0.177 nan 8.300 nan 0.000 0.490 6 S N 0.222 116.051 115.700 0.214 0.000 2.440 6 S HA -0.251 4.218 4.470 -0.000 0.000 0.240 6 S C 2.194 176.830 174.600 0.061 0.000 1.014 6 S CA 1.492 59.756 58.200 0.107 0.000 0.980 6 S CB -0.404 62.843 63.200 0.079 0.000 0.775 6 S HN 0.342 nan 8.310 nan 0.000 0.499 7 R N -0.190 120.338 120.500 0.047 0.000 2.093 7 R HA 0.115 4.455 4.340 -0.000 0.000 0.224 7 R C 2.202 178.513 176.300 0.018 0.000 1.101 7 R CA 1.241 57.353 56.100 0.020 0.000 0.979 7 R CB -0.511 29.791 30.300 0.004 0.000 0.877 7 R HN 0.359 nan 8.270 nan 0.000 0.441 8 V N 0.096 120.024 119.914 0.023 0.000 2.548 8 V HA -0.107 4.013 4.120 -0.000 0.000 0.249 8 V C 1.879 177.992 176.094 0.032 0.000 1.055 8 V CA 1.329 63.643 62.300 0.023 0.000 1.065 8 V CB 0.256 32.093 31.823 0.024 0.000 0.681 8 V HN 0.228 nan 8.190 nan 0.000 0.462 9 V N 0.112 120.053 119.914 0.045 0.000 2.427 9 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 9 V C 2.417 178.517 176.094 0.010 0.000 1.051 9 V CA 2.419 64.739 62.300 0.032 0.000 1.048 9 V CB -0.531 31.316 31.823 0.041 0.000 0.666 9 V HN 0.712 nan 8.190 nan 0.000 0.456 10 E N -0.348 119.859 120.200 0.012 0.000 2.150 10 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 10 E C 2.235 178.835 176.600 -0.001 0.000 0.985 10 E CA 1.115 57.516 56.400 0.002 0.000 0.814 10 E CB -0.005 29.697 29.700 0.004 0.000 0.752 10 E HN 0.678 nan 8.360 nan 0.000 0.466 11 Q N -0.501 119.302 119.800 0.005 0.000 2.230 11 Q HA -0.039 4.301 4.340 -0.000 0.000 0.202 11 Q C 2.034 178.036 176.000 0.003 0.000 0.963 11 Q CA 0.976 56.781 55.803 0.004 0.000 0.866 11 Q CB 0.113 28.855 28.738 0.007 0.000 0.931 11 Q HN 0.288 nan 8.270 nan 0.000 0.452 12 A N 1.001 123.823 122.820 0.003 0.000 1.930 12 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 12 A C 1.608 179.178 177.584 -0.022 0.000 1.176 12 A CA 1.577 53.614 52.037 -0.001 0.000 0.632 12 A CB -0.340 18.663 19.000 0.005 0.000 0.819 12 A HN 0.359 nan 8.150 nan 0.000 0.445 13 D N -0.549 119.833 120.400 -0.031 0.000 2.183 13 D HA -0.109 4.531 4.640 -0.000 0.000 0.203 13 D C 1.681 177.964 176.300 -0.029 0.000 0.969 13 D CA 0.937 54.911 54.000 -0.044 0.000 0.842 13 D CB 0.065 40.839 40.800 -0.042 0.000 0.957 13 D HN 0.084 nan 8.370 nan 0.000 0.484 14 K N 0.305 120.695 120.400 -0.017 0.000 2.442 14 K HA -0.113 4.207 4.320 -0.000 0.000 0.198 14 K C 1.495 178.091 176.600 -0.008 0.000 1.044 14 K CA 0.846 57.126 56.287 -0.011 0.000 0.948 14 K CB -0.088 32.408 32.500 -0.006 0.000 0.762 14 K HN 0.509 nan 8.250 nan 0.000 0.472 15 K N -1.661 118.735 120.400 -0.008 0.000 2.402 15 K HA 0.182 4.502 4.320 -0.000 0.000 0.204 15 K C 0.694 177.292 176.600 -0.003 0.000 1.056 15 K CA 0.439 56.726 56.287 -0.001 0.000 1.069 15 K CB 0.470 32.974 32.500 0.007 0.000 0.888 15 K HN -0.050 nan 8.250 nan 0.000 0.546 16 G N 1.075 109.864 108.800 -0.019 0.000 2.295 16 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.287 16 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.287 16 G C -0.046 174.842 174.900 -0.021 0.000 1.055 16 G CA 0.258 45.339 45.100 -0.032 0.000 0.922 16 G HN 0.730 nan 8.290 nan 0.000 0.503 17 A N -0.816 121.993 122.820 -0.019 0.000 2.475 17 A HA 0.818 5.138 4.320 -0.000 0.000 0.301 17 A C -0.142 177.461 177.584 0.032 0.000 1.059 17 A CA -0.922 51.144 52.037 0.049 0.000 0.710 17 A CB 1.089 20.135 19.000 0.076 0.000 1.288 17 A HN 0.601 nan 8.150 nan 0.000 0.408 18 Y N 0.107 120.413 120.300 0.010 0.000 2.321 18 Y HA 0.246 4.796 4.550 0.000 0.000 0.353 18 Y C 0.812 176.722 175.900 0.015 0.000 1.276 18 Y CA 0.428 58.535 58.100 0.012 0.000 1.545 18 Y CB 0.297 38.764 38.460 0.011 0.000 1.377 18 Y HN 0.537 nan 8.280 nan 0.000 0.650 19 L N 2.142 123.479 121.223 0.190 0.000 2.385 19 L HA 0.165 4.505 4.340 -0.000 0.000 0.281 19 L C 0.303 177.238 176.870 0.108 0.000 1.106 19 L CA -0.079 54.831 54.840 0.116 0.000 0.856 19 L CB -0.405 41.714 42.059 0.100 0.000 1.186 19 L HN 0.728 nan 8.230 nan 0.000 0.453 20 S N 2.551 118.299 115.700 0.080 0.000 2.572 20 S HA -0.044 4.426 4.470 -0.000 0.000 0.267 20 S C 1.155 175.784 174.600 0.047 0.000 1.361 20 S CA 0.231 58.466 58.200 0.058 0.000 1.009 20 S CB 0.277 63.504 63.200 0.044 0.000 0.888 20 S HN 0.747 nan 8.310 nan 0.000 0.553 21 N N 1.101 119.821 118.700 0.034 0.000 2.104 21 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 21 N C 1.155 176.682 175.510 0.028 0.000 1.024 21 N CA 2.062 55.129 53.050 0.027 0.000 0.853 21 N CB -0.379 38.118 38.487 0.017 0.000 1.008 21 N HN 0.701 nan 8.380 nan 0.000 0.424 22 D N -0.186 120.229 120.400 0.025 0.000 2.264 22 D HA -0.112 4.528 4.640 -0.000 0.000 0.208 22 D C 1.158 177.473 176.300 0.025 0.000 0.966 22 D CA 0.816 54.830 54.000 0.022 0.000 0.864 22 D CB 0.012 40.822 40.800 0.018 0.000 0.933 22 D HN 0.590 nan 8.370 nan 0.000 0.499 23 E N 0.063 120.283 120.200 0.033 0.000 2.250 23 E HA -0.020 4.330 4.350 -0.000 0.000 0.192 23 E C 2.116 178.746 176.600 0.050 0.000 0.986 23 E CA -0.030 56.391 56.400 0.036 0.000 0.849 23 E CB 0.428 30.152 29.700 0.042 0.000 0.797 23 E HN 0.175 nan 8.360 nan 0.000 0.482 24 I N 2.047 122.650 120.570 0.055 0.000 2.394 24 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 24 I C 1.658 177.812 176.117 0.062 0.000 1.136 24 I CA 1.018 62.358 61.300 0.067 0.000 1.425 24 I CB -0.814 37.220 38.000 0.057 0.000 1.079 24 I HN 0.118 nan 8.210 nan 0.000 0.425 25 N N 1.263 119.989 118.700 0.044 0.000 2.270 25 N HA -0.035 4.705 4.740 -0.000 0.000 0.181 25 N C 1.951 177.481 175.510 0.033 0.000 1.016 25 N CA 1.256 54.328 53.050 0.037 0.000 0.870 25 N CB -0.037 38.465 38.487 0.026 0.000 0.979 25 N HN 0.292 nan 8.380 nan 0.000 0.431 26 A N 1.693 124.529 122.820 0.026 0.000 1.858 26 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 26 A C 2.036 179.619 177.584 -0.002 0.000 1.190 26 A CA 0.956 52.997 52.037 0.007 0.000 0.617 26 A CB -0.512 18.487 19.000 -0.003 0.000 0.827 26 A HN 0.094 nan 8.150 nan 0.000 0.443 27 L N -0.432 120.804 121.223 0.020 0.000 2.201 27 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 27 L C 2.526 179.476 176.870 0.133 0.000 1.105 27 L CA 1.855 56.714 54.840 0.032 0.000 0.775 27 L CB -1.460 40.705 42.059 0.176 0.000 0.913 27 L HN 0.542 nan 8.230 nan 0.000 0.440 28 Q N 0.353 120.218 119.800 0.108 0.000 2.170 28 Q HA -0.091 4.249 4.340 -0.000 0.000 0.203 28 Q C 2.206 178.250 176.000 0.074 0.000 0.976 28 Q CA 1.783 57.646 55.803 0.099 0.000 0.858 28 Q CB -0.066 28.712 28.738 0.067 0.000 0.907 28 Q HN 0.417 nan 8.270 nan 0.000 0.433 29 A N -0.217 122.630 122.820 0.046 0.000 1.968 29 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 29 A C 2.050 179.652 177.584 0.029 0.000 1.169 29 A CA 0.955 53.009 52.037 0.029 0.000 0.638 29 A CB -0.491 18.516 19.000 0.011 0.000 0.812 29 A HN 0.451 nan 8.150 nan 0.000 0.446 30 I N -0.221 120.359 120.570 0.018 0.000 2.286 30 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 30 I C 2.232 178.405 176.117 0.093 0.000 1.115 30 I CA 1.121 62.423 61.300 0.004 0.000 1.392 30 I CB -0.159 37.752 38.000 -0.148 0.000 1.065 30 I HN 0.160 nan 8.210 nan 0.000 0.418 31 V N 0.909 120.920 119.914 0.160 0.000 2.453 31 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 31 V C 2.685 178.834 176.094 0.092 0.000 1.048 31 V CA 1.671 64.070 62.300 0.165 0.000 1.049 31 V CB -0.947 30.975 31.823 0.166 0.000 0.672 31 V HN 0.465 nan 8.190 nan 0.000 0.457 32 A N -0.132 122.730 122.820 0.071 0.000 2.024 32 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 32 A C 1.608 179.217 177.584 0.041 0.000 1.164 32 A CA 2.066 54.132 52.037 0.048 0.000 0.643 32 A CB -0.373 18.649 19.000 0.038 0.000 0.806 32 A HN 0.551 nan 8.150 nan 0.000 0.451 33 D N -1.302 119.124 120.400 0.043 0.000 2.462 33 D HA 0.098 4.738 4.640 -0.000 0.000 0.221 33 D C 1.821 178.148 176.300 0.045 0.000 1.173 33 D CA 0.737 54.758 54.000 0.036 0.000 0.831 33 D CB 0.180 40.995 40.800 0.026 0.000 1.001 33 D HN 0.503 nan 8.370 nan 0.000 0.499 34 S N 0.094 115.829 115.700 0.059 0.000 2.383 34 S HA -0.222 4.248 4.470 -0.000 0.000 0.229 34 S C 1.691 176.323 174.600 0.054 0.000 1.030 34 S CA 0.912 59.153 58.200 0.069 0.000 1.002 34 S CB -0.380 62.870 63.200 0.085 0.000 0.829 34 S HN 0.293 nan 8.310 nan 0.000 0.467 35 N N 1.769 120.495 118.700 0.044 0.000 2.104 35 N HA -0.113 4.627 4.740 -0.000 0.000 0.190 35 N C 1.849 177.380 175.510 0.036 0.000 1.024 35 N CA 1.531 54.603 53.050 0.036 0.000 0.853 35 N CB -0.175 38.330 38.487 0.030 0.000 1.008 35 N HN 0.555 nan 8.380 nan 0.000 0.424 36 K N 0.970 121.391 120.400 0.035 0.000 2.057 36 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 36 K C 2.161 178.785 176.600 0.040 0.000 1.050 36 K CA 0.692 56.998 56.287 0.033 0.000 0.935 36 K CB -0.123 32.394 32.500 0.027 0.000 0.715 36 K HN 0.159 nan 8.250 nan 0.000 0.439 37 R N 1.526 122.053 120.500 0.045 0.000 2.096 37 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 37 R C 2.059 178.396 176.300 0.062 0.000 1.127 37 R CA 1.173 57.306 56.100 0.056 0.000 0.968 37 R CB -0.235 30.102 30.300 0.062 0.000 0.861 37 R HN 0.135 nan 8.270 nan 0.000 0.440 38 L N 0.624 121.881 121.223 0.056 0.000 2.109 38 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 38 L C 1.903 178.803 176.870 0.050 0.000 1.086 38 L CA 1.075 55.947 54.840 0.054 0.000 0.760 38 L CB -0.461 41.625 42.059 0.046 0.000 0.910 38 L HN 0.241 nan 8.230 nan 0.000 0.437 39 D N -0.210 120.217 120.400 0.045 0.000 2.178 39 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 39 D C 2.296 178.625 176.300 0.049 0.000 0.980 39 D CA 1.087 55.112 54.000 0.041 0.000 0.842 39 D CB 0.056 40.877 40.800 0.035 0.000 0.948 39 D HN 0.137 nan 8.370 nan 0.000 0.472 40 V N 0.794 120.741 119.914 0.055 0.000 2.307 40 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 40 V C 2.663 178.804 176.094 0.078 0.000 1.045 40 V CA 0.939 63.279 62.300 0.067 0.000 1.024 40 V CB -0.333 31.532 31.823 0.071 0.000 0.651 40 V HN 0.043 nan 8.190 nan 0.000 0.449 41 V N 0.331 120.292 119.914 0.079 0.000 2.594 41 V HA -0.247 3.873 4.120 -0.000 0.000 0.253 41 V C 2.084 178.221 176.094 0.071 0.000 1.069 41 V CA 2.380 64.729 62.300 0.083 0.000 1.082 41 V CB -0.929 30.944 31.823 0.083 0.000 0.680 41 V HN 0.639 nan 8.190 nan 0.000 0.469 42 N N -0.519 118.216 118.700 0.060 0.000 2.395 42 N HA -0.011 4.729 4.740 -0.000 0.000 0.175 42 N C 1.952 177.491 175.510 0.049 0.000 1.029 42 N CA 0.337 53.417 53.050 0.050 0.000 0.897 42 N CB 0.074 38.586 38.487 0.041 0.000 0.991 42 N HN 0.328 nan 8.380 nan 0.000 0.441 43 R N -0.244 120.288 120.500 0.053 0.000 2.200 43 R HA 0.122 4.462 4.340 -0.000 0.000 0.208 43 R C 1.566 177.901 176.300 0.059 0.000 1.033 43 R CA 0.533 56.663 56.100 0.050 0.000 1.000 43 R CB 0.073 30.402 30.300 0.048 0.000 0.906 43 R HN 0.272 nan 8.270 nan 0.000 0.462 44 L N -0.588 120.679 121.223 0.073 0.000 2.162 44 L HA -0.031 4.309 4.340 -0.000 0.000 0.205 44 L C 2.056 178.967 176.870 0.069 0.000 1.086 44 L CA 1.008 55.901 54.840 0.088 0.000 0.778 44 L CB -0.407 41.721 42.059 0.115 0.000 0.928 44 L HN 0.112 nan 8.230 nan 0.000 0.446 45 T N -0.595 113.996 114.554 0.061 0.000 2.708 45 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 45 T C 2.160 176.885 174.700 0.041 0.000 1.037 45 T CA 1.749 63.880 62.100 0.050 0.000 1.146 45 T CB -0.087 68.812 68.868 0.052 0.000 0.865 45 T HN 0.252 nan 8.240 nan 0.000 0.435 46 S N 1.966 117.689 115.700 0.039 0.000 2.343 46 S HA -0.038 4.432 4.470 -0.000 0.000 0.219 46 S C 1.549 176.167 174.600 0.030 0.000 1.033 46 S CA 0.786 59.005 58.200 0.031 0.000 1.014 46 S CB -0.322 62.895 63.200 0.029 0.000 0.915 46 S HN 0.528 nan 8.310 nan 0.000 0.435 47 N N 1.627 120.348 118.700 0.035 0.000 2.410 47 N HA 0.278 5.018 4.740 -0.000 0.000 0.231 47 N C 1.120 176.654 175.510 0.039 0.000 1.172 47 N CA 0.278 53.348 53.050 0.033 0.000 0.849 47 N CB 0.215 38.722 38.487 0.034 0.000 1.116 47 N HN 0.331 nan 8.380 nan 0.000 0.485 48 A N 0.924 123.767 122.820 0.039 0.000 1.845 48 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 48 A C 2.413 180.017 177.584 0.033 0.000 1.195 48 A CA 1.467 53.529 52.037 0.042 0.000 0.616 48 A CB -0.524 18.495 19.000 0.033 0.000 0.832 48 A HN 0.267 nan 8.150 nan 0.000 0.443 49 S N 0.497 116.209 115.700 0.020 0.000 2.370 49 S HA -0.157 4.313 4.470 -0.000 0.000 0.226 49 S C 2.266 176.874 174.600 0.012 0.000 1.033 49 S CA 1.598 59.804 58.200 0.009 0.000 1.011 49 S CB -0.434 62.767 63.200 0.002 0.000 0.852 49 S HN 0.637 nan 8.310 nan 0.000 0.457 50 S N 1.815 117.525 115.700 0.017 0.000 2.348 50 S HA -0.019 4.451 4.470 -0.000 0.000 0.221 50 S C 1.848 176.461 174.600 0.022 0.000 1.033 50 S CA 1.186 59.396 58.200 0.016 0.000 1.010 50 S CB -0.524 62.685 63.200 0.015 0.000 0.891 50 S HN 0.421 nan 8.310 nan 0.000 0.442 51 I N 1.919 122.507 120.570 0.029 0.000 2.118 51 I HA -0.203 3.967 4.170 -0.000 0.000 0.241 51 I C 2.498 178.640 176.117 0.042 0.000 1.070 51 I CA 1.527 62.847 61.300 0.033 0.000 1.327 51 I CB -0.762 37.271 38.000 0.054 0.000 1.034 51 I HN 0.280 nan 8.210 nan 0.000 0.405 52 V N -0.995 118.950 119.914 0.051 0.000 2.809 52 V HA -0.043 4.077 4.120 -0.000 0.000 0.256 52 V C 2.443 178.576 176.094 0.066 0.000 1.080 52 V CA 1.400 63.736 62.300 0.060 0.000 1.102 52 V CB -0.986 30.862 31.823 0.043 0.000 0.705 52 V HN 0.327 nan 8.190 nan 0.000 0.475 53 A N 1.422 124.269 122.820 0.044 0.000 1.874 53 A HA -0.108 4.212 4.320 -0.000 0.000 0.214 53 A C 2.033 179.671 177.584 0.091 0.000 1.189 53 A CA 1.890 53.959 52.037 0.055 0.000 0.615 53 A CB -0.930 18.083 19.000 0.021 0.000 0.830 53 A HN 0.664 nan 8.150 nan 0.000 0.443 54 N N 0.285 119.015 118.700 0.049 0.000 2.188 54 N HA -0.005 4.735 4.740 -0.000 0.000 0.184 54 N C 1.846 177.365 175.510 0.015 0.000 1.018 54 N CA 0.925 53.990 53.050 0.025 0.000 0.858 54 N CB -0.220 38.270 38.487 0.005 0.000 0.989 54 N HN 0.476 nan 8.380 nan 0.000 0.426 55 A N 0.450 123.290 122.820 0.032 0.000 1.972 55 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 55 A C 1.964 179.563 177.584 0.024 0.000 1.169 55 A CA 1.038 53.088 52.037 0.022 0.000 0.635 55 A CB -0.743 18.283 19.000 0.044 0.000 0.810 55 A HN 0.518 nan 8.150 nan 0.000 0.446 56 Y N 0.147 120.412 120.300 -0.060 0.000 2.206 56 Y HA -0.070 4.479 4.550 -0.000 0.000 0.292 56 Y C 2.468 178.254 175.900 -0.191 0.000 1.123 56 Y CA 1.644 59.680 58.100 -0.108 0.000 1.142 56 Y CB -0.235 38.178 38.460 -0.078 0.000 1.006 56 Y HN 0.198 nan 8.280 nan 0.000 0.518 57 R N 0.134 120.579 120.500 -0.092 0.000 2.083 57 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 57 R C 2.458 178.612 176.300 -0.244 0.000 1.137 57 R CA 1.373 57.366 56.100 -0.178 0.000 0.951 57 R CB -0.674 29.609 30.300 -0.029 0.000 0.851 57 R HN 0.463 nan 8.270 nan 0.000 0.434 58 A N 0.882 123.603 122.820 -0.165 0.000 1.969 58 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 58 A C 2.021 179.497 177.584 -0.180 0.000 1.169 58 A CA 0.824 52.777 52.037 -0.140 0.000 0.635 58 A CB -0.277 18.672 19.000 -0.085 0.000 0.810 58 A HN 0.212 nan 8.150 nan 0.000 0.445 59 L N 0.429 121.508 121.223 -0.240 0.000 2.156 59 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 59 L C 2.391 179.050 176.870 -0.353 0.000 1.095 59 L CA 2.132 56.838 54.840 -0.224 0.000 0.770 59 L CB -0.266 41.698 42.059 -0.159 0.000 0.914 59 L HN 0.354 nan 8.230 nan 0.000 0.439 60 V N -3.309 116.180 119.914 -0.709 0.000 2.951 60 V HA 0.159 4.279 4.120 -0.000 0.000 0.255 60 V C 2.235 178.130 176.094 -0.333 0.000 1.088 60 V CA 1.047 62.861 62.300 -0.809 0.000 1.109 60 V CB -1.193 29.903 31.823 -1.212 0.000 0.724 60 V HN 0.314 nan 8.190 nan 0.000 0.471 61 A N 0.108 122.770 122.820 -0.263 0.000 2.123 61 A HA 0.037 4.357 4.320 -0.000 0.000 0.214 61 A C 2.227 179.754 177.584 -0.096 0.000 1.152 61 A CA 1.272 53.221 52.037 -0.147 0.000 0.728 61 A CB -0.288 18.637 19.000 -0.126 0.000 0.814 61 A HN 0.687 nan 8.150 nan 0.000 0.464 62 E N -0.586 119.557 120.200 -0.095 0.000 2.307 62 E HA 0.090 4.440 4.350 -0.000 0.000 0.195 62 E C 0.252 176.840 176.600 -0.019 0.000 0.975 62 E CA -0.010 56.359 56.400 -0.050 0.000 0.878 62 E CB 0.248 29.920 29.700 -0.047 0.000 0.845 62 E HN 0.417 nan 8.360 nan 0.000 0.488 63 R N 0.922 121.424 120.500 0.003 0.000 2.639 63 R HA 0.193 4.533 4.340 -0.000 0.000 0.273 63 R C -2.218 174.166 176.300 0.140 0.000 1.732 63 R CA -1.199 54.944 56.100 0.071 0.000 1.586 63 R CB 1.444 31.817 30.300 0.122 0.000 1.263 63 R HN 0.113 nan 8.270 nan 0.000 0.615 64 P HA -0.128 nan 4.420 nan 0.000 0.223 64 P C 0.437 177.791 177.300 0.089 0.000 1.151 64 P CA 0.979 64.125 63.100 0.076 0.000 0.787 64 P CB 0.621 32.326 31.700 0.009 0.000 0.788 65 Q N 0.194 120.020 119.800 0.043 0.000 2.050 65 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 65 Q C 2.331 178.307 176.000 -0.040 0.000 0.980 65 Q CA 1.396 57.192 55.803 -0.012 0.000 0.840 65 Q CB -1.569 27.150 28.738 -0.031 0.000 0.898 65 Q HN 0.092 nan 8.270 nan 0.000 0.424 66 V N -0.113 119.772 119.914 -0.048 0.000 2.469 66 V HA -0.196 3.924 4.120 -0.000 0.000 0.251 66 V C 1.067 176.915 176.094 -0.409 0.000 1.064 66 V CA 1.484 63.623 62.300 -0.269 0.000 1.066 66 V CB -0.520 31.042 31.823 -0.436 0.000 0.667 66 V HN 0.287 nan 8.190 nan 0.000 0.461 67 F N -0.384 119.557 119.950 -0.015 0.000 2.639 67 F HA 0.384 4.911 4.527 -0.000 0.000 0.300 67 F C 0.797 176.650 175.800 0.088 0.000 1.109 67 F CA -0.403 57.633 58.000 0.059 0.000 1.335 67 F CB -0.368 38.649 39.000 0.028 0.000 1.014 67 F HN 0.118 nan 8.300 nan 0.000 0.537 68 N N -0.056 118.660 118.700 0.026 0.000 2.457 68 N HA 0.362 5.102 4.740 -0.000 0.000 0.290 68 N C -2.744 172.360 175.510 -0.677 0.000 1.232 68 N CA -2.258 50.635 53.050 -0.263 0.000 0.852 68 N CB 1.264 39.647 38.487 -0.172 0.000 1.313 68 N HN -0.334 nan 8.380 nan 0.000 0.522 69 P HA 0.092 nan 4.420 nan 0.000 0.254 69 P C 0.402 177.458 177.300 -0.407 0.000 1.186 69 P CA 0.954 63.457 63.100 -0.995 0.000 0.868 69 P CB -0.136 31.148 31.700 -0.694 0.000 0.856 70 G N 2.591 111.227 108.800 -0.273 0.000 3.180 70 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.197 70 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.197 70 G C 0.628 175.453 174.900 -0.124 0.000 1.149 70 G CA -0.233 44.778 45.100 -0.147 0.000 0.847 70 G HN 0.760 nan 8.290 nan 0.000 0.469 71 G N 1.219 109.930 108.800 -0.148 0.000 2.614 71 G HA2 0.452 4.412 3.960 -0.000 0.000 0.239 71 G HA3 0.452 4.412 3.960 -0.000 0.000 0.239 71 G C -0.576 174.244 174.900 -0.132 0.000 1.240 71 G CA 0.187 45.204 45.100 -0.139 0.000 0.842 71 G HN 0.220 nan 8.290 nan 0.000 0.584 72 P HA -0.060 nan 4.420 nan 0.000 0.218 72 P C 1.427 178.635 177.300 -0.154 0.000 1.148 72 P CA 0.722 63.740 63.100 -0.138 0.000 0.822 72 P CB 0.303 31.915 31.700 -0.146 0.000 0.784 73 C N -1.139 118.008 119.300 -0.256 0.000 2.435 73 C HA 0.330 4.789 4.460 -0.000 0.000 0.326 73 C C 0.521 175.500 174.990 -0.020 0.000 1.328 73 C CA -0.929 57.953 59.018 -0.227 0.000 1.741 73 C CB -2.835 24.550 27.740 -0.592 0.000 1.998 73 C HN -0.034 nan 8.230 nan 0.000 0.585 74 F N 1.785 121.606 119.950 -0.215 0.000 2.370 74 F HA 0.558 5.085 4.527 -0.000 0.000 0.319 74 F C 0.450 176.133 175.800 -0.195 0.000 1.129 74 F CA 0.273 58.152 58.000 -0.202 0.000 1.109 74 F CB 0.226 39.044 39.000 -0.304 0.000 1.262 74 F HN 0.605 nan 8.300 nan 0.000 0.534 75 H N 2.211 120.697 119.070 -0.975 0.000 4.882 75 H HA -0.147 4.409 4.556 -0.000 0.000 0.307 75 H C 0.390 175.517 175.328 -0.335 0.000 0.642 75 H CA 0.055 55.692 56.048 -0.685 0.000 0.772 75 H CB -0.295 29.281 29.762 -0.311 0.000 1.125 75 H HN 0.693 nan 8.280 nan 0.000 0.328 76 H N 2.024 121.028 119.070 -0.109 0.000 2.422 76 H HA -0.113 4.443 4.556 -0.000 0.000 0.298 76 H C 2.326 177.638 175.328 -0.027 0.000 1.098 76 H CA 1.767 57.779 56.048 -0.060 0.000 1.315 76 H CB 0.076 29.797 29.762 -0.067 0.000 1.382 76 H HN 0.390 nan 8.280 nan 0.000 0.523 77 R N 1.170 121.735 120.500 0.109 0.000 2.083 77 R HA -0.103 4.237 4.340 -0.000 0.000 0.237 77 R C 1.527 177.870 176.300 0.071 0.000 1.137 77 R CA 1.661 57.804 56.100 0.073 0.000 0.951 77 R CB -0.274 30.063 30.300 0.062 0.000 0.851 77 R HN 0.495 nan 8.270 nan 0.000 0.434 78 N N -0.281 118.467 118.700 0.079 0.000 2.376 78 N HA -0.071 4.669 4.740 -0.000 0.000 0.177 78 N C 1.750 177.315 175.510 0.090 0.000 1.024 78 N CA 0.272 53.362 53.050 0.068 0.000 0.893 78 N CB 0.075 38.585 38.487 0.039 0.000 0.980 78 N HN 0.160 nan 8.380 nan 0.000 0.439 79 Q N 0.866 120.730 119.800 0.107 0.000 2.084 79 Q HA -0.042 4.298 4.340 -0.000 0.000 0.202 79 Q C 2.060 178.083 176.000 0.039 0.000 0.978 79 Q CA 1.315 57.215 55.803 0.162 0.000 0.844 79 Q CB -0.327 28.509 28.738 0.163 0.000 0.898 79 Q HN 0.429 nan 8.270 nan 0.000 0.426 80 A N 0.523 123.351 122.820 0.014 0.000 2.016 80 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 80 A C 2.170 179.722 177.584 -0.053 0.000 1.162 80 A CA 1.216 53.220 52.037 -0.054 0.000 0.662 80 A CB -0.283 18.694 19.000 -0.038 0.000 0.812 80 A HN 0.314 nan 8.150 nan 0.000 0.450 81 A N -1.479 121.340 122.820 -0.001 0.000 2.119 81 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 81 A C 2.146 179.743 177.584 0.022 0.000 1.152 81 A CA 1.273 53.313 52.037 0.004 0.000 0.708 81 A CB -1.006 18.021 19.000 0.046 0.000 0.805 81 A HN 0.668 nan 8.150 nan 0.000 0.460 82 C N -0.778 118.559 119.300 0.063 0.000 2.505 82 C HA 0.127 4.586 4.460 -0.000 0.000 0.279 82 C C 2.486 177.522 174.990 0.078 0.000 1.316 82 C CA 0.772 59.871 59.018 0.134 0.000 1.720 82 C CB -1.158 26.774 27.740 0.320 0.000 2.050 82 C HN 0.598 nan 8.230 nan 0.000 0.493 83 I N 0.958 121.505 120.570 -0.037 0.000 2.142 83 I HA -0.194 3.976 4.170 -0.000 0.000 0.240 83 I C 2.897 178.938 176.117 -0.127 0.000 1.078 83 I CA 1.872 63.107 61.300 -0.108 0.000 1.343 83 I CB -0.799 37.051 38.000 -0.251 0.000 1.046 83 I HN 0.377 nan 8.210 nan 0.000 0.405 84 R N 1.095 121.475 120.500 -0.200 0.000 2.103 84 R HA -0.251 4.089 4.340 -0.000 0.000 0.242 84 R C 1.751 177.669 176.300 -0.637 0.000 1.142 84 R CA 2.440 58.301 56.100 -0.399 0.000 0.960 84 R CB -0.289 29.782 30.300 -0.383 0.000 0.858 84 R HN 0.320 nan 8.270 nan 0.000 0.439 85 D N 0.287 120.495 120.400 -0.320 0.000 2.117 85 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 85 D C 1.981 178.323 176.300 0.070 0.000 0.982 85 D CA 1.023 54.968 54.000 -0.092 0.000 0.828 85 D CB -0.106 40.806 40.800 0.187 0.000 0.967 85 D HN 0.231 nan 8.370 nan 0.000 0.464 86 L N 0.226 121.488 121.223 0.065 0.000 2.046 86 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 86 L C 2.517 179.451 176.870 0.106 0.000 1.077 86 L CA 1.370 56.283 54.840 0.122 0.000 0.747 86 L CB -0.766 41.363 42.059 0.117 0.000 0.896 86 L HN 0.124 nan 8.230 nan 0.000 0.432 87 G N -0.342 108.463 108.800 0.008 0.000 2.442 87 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.219 87 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.219 87 G C 1.359 176.336 174.900 0.128 0.000 1.141 87 G CA 0.434 45.542 45.100 0.013 0.000 0.763 87 G HN 0.133 nan 8.290 nan 0.000 0.554 88 F N 1.158 121.147 119.950 0.064 0.000 2.075 88 F HA 0.002 4.529 4.527 -0.000 0.000 0.297 88 F C 2.754 178.649 175.800 0.159 0.000 1.113 88 F CA -0.169 57.893 58.000 0.104 0.000 1.218 88 F CB -0.832 38.276 39.000 0.181 0.000 0.984 88 F HN 0.021 nan 8.300 nan 0.000 0.472 89 I N -0.287 120.502 120.570 0.364 0.000 2.151 89 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 89 I C 2.513 178.704 176.117 0.123 0.000 1.080 89 I CA 1.253 62.698 61.300 0.241 0.000 1.339 89 I CB -1.416 36.717 38.000 0.222 0.000 1.039 89 I HN 0.155 nan 8.210 nan 0.000 0.409 90 L N 0.957 122.253 121.223 0.121 0.000 2.083 90 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 90 L C 2.724 179.543 176.870 -0.086 0.000 1.083 90 L CA 1.715 56.593 54.840 0.062 0.000 0.752 90 L CB -0.795 41.346 42.059 0.138 0.000 0.899 90 L HN 0.113 nan 8.230 nan 0.000 0.433 91 R N -1.931 118.466 120.500 -0.172 0.000 2.081 91 R HA -0.203 4.137 4.340 -0.000 0.000 0.235 91 R C 2.192 177.940 176.300 -0.921 0.000 1.131 91 R CA 1.915 57.709 56.100 -0.508 0.000 0.960 91 R CB -0.374 29.561 30.300 -0.609 0.000 0.856 91 R HN 0.428 nan 8.270 nan 0.000 0.436 92 Y N -0.726 119.250 120.300 -0.540 0.000 2.457 92 Y HA -0.073 4.477 4.550 -0.000 0.000 0.292 92 Y C 2.120 177.841 175.900 -0.299 0.000 1.125 92 Y CA 0.480 58.287 58.100 -0.488 0.000 1.254 92 Y CB 0.050 38.343 38.460 -0.278 0.000 1.012 92 Y HN -0.117 nan 8.280 nan 0.000 0.555 93 V N -0.832 118.980 119.914 -0.170 0.000 2.358 93 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 93 V C 2.145 178.161 176.094 -0.130 0.000 1.047 93 V CA 2.394 64.545 62.300 -0.247 0.000 1.035 93 V CB -0.877 30.623 31.823 -0.537 0.000 0.658 93 V HN 0.390 nan 8.190 nan 0.000 0.452 94 T N -0.811 113.683 114.554 -0.100 0.000 2.788 94 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 94 T C 1.845 176.630 174.700 0.141 0.000 1.044 94 T CA 1.572 63.687 62.100 0.025 0.000 1.139 94 T CB -0.339 68.542 68.868 0.022 0.000 0.867 94 T HN 0.377 nan 8.240 nan 0.000 0.454 95 Y N 1.785 122.045 120.300 -0.065 0.000 2.181 95 Y HA -0.058 4.492 4.550 -0.000 0.000 0.288 95 Y C 2.987 178.846 175.900 -0.067 0.000 1.146 95 Y CA 0.067 58.133 58.100 -0.056 0.000 1.164 95 Y CB -1.170 37.263 38.460 -0.045 0.000 0.982 95 Y HN 0.177 nan 8.280 nan 0.000 0.515 96 S N -0.489 115.219 115.700 0.013 0.000 2.383 96 S HA -0.113 4.357 4.470 -0.000 0.000 0.227 96 S C 2.308 176.887 174.600 -0.036 0.000 1.026 96 S CA 1.181 59.240 58.200 -0.234 0.000 0.981 96 S CB -0.510 62.192 63.200 -0.831 0.000 0.818 96 S HN 0.223 nan 8.310 nan 0.000 0.472 97 V N 1.645 121.652 119.914 0.155 0.000 2.515 97 V HA -0.098 4.022 4.120 -0.000 0.000 0.250 97 V C 2.160 178.354 176.094 0.166 0.000 1.058 97 V CA 1.210 63.686 62.300 0.293 0.000 1.064 97 V CB -0.617 31.345 31.823 0.231 0.000 0.675 97 V HN 0.342 nan 8.190 nan 0.000 0.461 98 L N 0.932 122.228 121.223 0.122 0.000 2.027 98 L HA 0.015 4.355 4.340 -0.000 0.000 0.206 98 L C 2.367 179.290 176.870 0.089 0.000 1.074 98 L CA 2.334 57.230 54.840 0.094 0.000 0.745 98 L CB -0.720 41.381 42.059 0.070 0.000 0.898 98 L HN 0.203 nan 8.230 nan 0.000 0.433 99 A N -1.216 121.647 122.820 0.071 0.000 2.119 99 A HA 0.276 4.596 4.320 -0.000 0.000 0.216 99 A C 1.842 179.461 177.584 0.058 0.000 1.152 99 A CA 0.805 52.881 52.037 0.065 0.000 0.708 99 A CB -0.912 18.107 19.000 0.032 0.000 0.805 99 A HN 0.832 nan 8.150 nan 0.000 0.460 100 G N -1.040 107.810 108.800 0.084 0.000 2.168 100 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.263 100 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.263 100 G C -0.106 174.852 174.900 0.096 0.000 0.977 100 G CA 0.729 45.886 45.100 0.096 0.000 0.659 100 G HN 0.737 nan 8.290 nan 0.000 0.533 101 D N -2.273 118.150 120.400 0.039 0.000 2.732 101 D HA 0.649 5.289 4.640 -0.000 0.000 0.229 101 D C 0.887 177.103 176.300 -0.141 0.000 1.152 101 D CA 0.269 54.266 54.000 -0.006 0.000 0.854 101 D CB 1.438 42.232 40.800 -0.010 0.000 1.590 101 D HN -0.077 nan 8.370 nan 0.000 0.468 102 T N 0.202 114.675 114.554 -0.134 0.000 3.144 102 T HA 0.042 4.392 4.350 -0.000 0.000 0.249 102 T C 1.539 176.166 174.700 -0.121 0.000 1.089 102 T CA 1.048 63.013 62.100 -0.225 0.000 0.989 102 T CB -0.269 68.521 68.868 -0.130 0.000 0.992 102 T HN 0.396 nan 8.240 nan 0.000 0.540 103 S N 0.362 116.019 115.700 -0.072 0.000 2.356 103 S HA -0.097 4.373 4.470 -0.000 0.000 0.223 103 S C 1.982 176.553 174.600 -0.047 0.000 1.032 103 S CA 1.406 59.578 58.200 -0.048 0.000 1.005 103 S CB -0.971 62.213 63.200 -0.027 0.000 0.867 103 S HN 0.346 nan 8.310 nan 0.000 0.449 104 V N 2.346 122.248 119.914 -0.021 0.000 2.380 104 V HA -0.223 3.897 4.120 -0.000 0.000 0.251 104 V C 2.647 178.734 176.094 -0.011 0.000 1.063 104 V CA 2.392 64.714 62.300 0.036 0.000 1.055 104 V CB -0.895 31.016 31.823 0.147 0.000 0.657 104 V HN 0.595 nan 8.190 nan 0.000 0.455 105 M N -0.093 119.473 119.600 -0.056 0.000 2.156 105 M HA -0.140 4.340 4.480 -0.000 0.000 0.264 105 M C 1.894 178.075 176.300 -0.198 0.000 1.067 105 M CA 1.873 57.080 55.300 -0.155 0.000 1.131 105 M CB -0.281 32.241 32.600 -0.128 0.000 1.368 105 M HN 0.285 nan 8.290 nan 0.000 0.416 106 D N 0.902 121.224 120.400 -0.130 0.000 2.117 106 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 106 D C 1.559 177.787 176.300 -0.120 0.000 0.987 106 D CA 1.474 55.410 54.000 -0.107 0.000 0.829 106 D CB -0.413 40.346 40.800 -0.069 0.000 0.961 106 D HN 0.520 nan 8.370 nan 0.000 0.460 107 D N 0.158 120.487 120.400 -0.119 0.000 2.154 107 D HA -0.007 4.633 4.640 -0.000 0.000 0.211 107 D C 2.137 178.338 176.300 -0.165 0.000 0.977 107 D CA 0.371 54.304 54.000 -0.113 0.000 0.869 107 D CB 0.208 40.963 40.800 -0.075 0.000 1.022 107 D HN 0.021 nan 8.370 nan 0.000 0.461 108 R N 0.408 120.783 120.500 -0.210 0.000 2.152 108 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 108 R C 1.979 177.982 176.300 -0.495 0.000 1.117 108 R CA 0.459 56.381 56.100 -0.297 0.000 0.981 108 R CB -0.708 29.444 30.300 -0.247 0.000 0.870 108 R HN 0.300 nan 8.270 nan 0.000 0.451 109 C N -1.060 117.900 119.300 -0.566 0.000 2.662 109 C HA 0.188 4.648 4.460 -0.000 0.000 0.307 109 C C 2.217 177.041 174.990 -0.276 0.000 1.796 109 C CA -0.274 58.428 59.018 -0.527 0.000 2.153 109 C CB -0.602 26.688 27.740 -0.749 0.000 1.725 109 C HN 0.227 nan 8.230 nan 0.000 0.733 110 L N 2.864 123.960 121.223 -0.212 0.000 2.191 110 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 110 L C 2.189 178.997 176.870 -0.104 0.000 1.103 110 L CA 1.447 56.215 54.840 -0.120 0.000 0.769 110 L CB -1.460 40.551 42.059 -0.081 0.000 0.908 110 L HN 0.530 nan 8.230 nan 0.000 0.438 111 N N 0.567 119.195 118.700 -0.120 0.000 2.139 111 N HA -0.242 4.497 4.740 -0.000 0.000 0.193 111 N C 1.339 176.803 175.510 -0.077 0.000 0.975 111 N CA 2.214 55.208 53.050 -0.093 0.000 0.893 111 N CB -0.342 38.083 38.487 -0.103 0.000 1.073 111 N HN 0.422 nan 8.380 nan 0.000 0.661 112 G N -0.484 108.262 108.800 -0.091 0.000 3.993 112 G HA2 0.276 4.236 3.960 -0.000 0.000 0.294 112 G HA3 0.276 4.236 3.960 -0.000 0.000 0.294 112 G C 0.969 175.806 174.900 -0.105 0.000 1.043 112 G CA -0.292 44.761 45.100 -0.078 0.000 0.839 112 G HN 0.281 nan 8.290 nan 0.000 0.516 113 L N 0.244 121.389 121.223 -0.130 0.000 2.275 113 L HA 0.243 4.583 4.340 -0.000 0.000 0.215 113 L C 2.480 179.259 176.870 -0.152 0.000 1.119 113 L CA 1.414 56.126 54.840 -0.213 0.000 0.790 113 L CB -0.204 41.738 42.059 -0.195 0.000 0.919 113 L HN 0.273 nan 8.230 nan 0.000 0.443 114 R N -0.748 119.730 120.500 -0.036 0.000 2.073 114 R HA -0.139 4.201 4.340 -0.000 0.000 0.229 114 R C 1.936 178.258 176.300 0.037 0.000 1.120 114 R CA 1.449 57.574 56.100 0.042 0.000 0.967 114 R CB 0.096 30.417 30.300 0.035 0.000 0.862 114 R HN 0.325 nan 8.270 nan 0.000 0.436 115 E N -0.698 119.500 120.200 -0.003 0.000 2.152 115 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 115 E C 1.804 178.402 176.600 -0.003 0.000 0.983 115 E CA 1.448 57.849 56.400 0.002 0.000 0.818 115 E CB -0.132 29.561 29.700 -0.012 0.000 0.758 115 E HN 0.254 nan 8.360 nan 0.000 0.467 116 T N 0.150 114.670 114.554 -0.057 0.000 2.595 116 T HA -0.186 4.164 4.350 -0.000 0.000 0.264 116 T C 1.575 176.279 174.700 0.007 0.000 1.058 116 T CA 1.436 63.487 62.100 -0.082 0.000 1.166 116 T CB -0.736 68.002 68.868 -0.216 0.000 0.863 116 T HN 0.271 nan 8.240 nan 0.000 0.415 117 Y N 1.320 121.632 120.300 0.020 0.000 2.241 117 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 117 Y C 2.998 178.904 175.900 0.010 0.000 1.166 117 Y CA 1.076 59.187 58.100 0.019 0.000 1.203 117 Y CB -0.151 38.322 38.460 0.022 0.000 0.977 117 Y HN 0.313 nan 8.280 nan 0.000 0.529 118 Q N 0.150 120.050 119.800 0.166 0.000 2.079 118 Q HA -0.151 4.189 4.340 -0.000 0.000 0.200 118 Q C 2.250 178.288 176.000 0.063 0.000 0.974 118 Q CA 1.190 57.048 55.803 0.092 0.000 0.840 118 Q CB -0.182 28.595 28.738 0.065 0.000 0.898 118 Q HN 0.434 nan 8.270 nan 0.000 0.430 119 A N -0.456 122.397 122.820 0.054 0.000 2.239 119 A HA -0.003 4.317 4.320 -0.000 0.000 0.209 119 A C 1.300 178.910 177.584 0.045 0.000 1.171 119 A CA 0.598 52.657 52.037 0.038 0.000 0.768 119 A CB 0.108 19.121 19.000 0.023 0.000 0.790 119 A HN 0.361 nan 8.150 nan 0.000 0.478 120 L N -2.363 118.901 121.223 0.068 0.000 2.701 120 L HA 0.358 4.698 4.340 -0.000 0.000 0.238 120 L C 1.459 178.361 176.870 0.054 0.000 1.106 120 L CA 1.090 55.972 54.840 0.069 0.000 0.898 120 L CB 0.237 42.360 42.059 0.106 0.000 1.188 120 L HN 0.503 nan 8.230 nan 0.000 0.508 121 G N 0.002 108.832 108.800 0.050 0.000 2.142 121 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.225 121 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.225 121 G C 0.277 175.174 174.900 -0.005 0.000 1.015 121 G CA 0.281 45.392 45.100 0.019 0.000 0.716 121 G HN 0.208 nan 8.290 nan 0.000 0.508 122 T N 1.121 115.682 114.554 0.012 0.000 2.817 122 T HA 0.450 4.800 4.350 -0.000 0.000 0.293 122 T C -0.360 174.282 174.700 -0.096 0.000 0.964 122 T CA -0.587 61.467 62.100 -0.077 0.000 1.085 122 T CB 1.682 70.463 68.868 -0.145 0.000 0.921 122 T HN -0.010 nan 8.240 nan 0.000 0.502 123 P HA -0.173 nan 4.420 nan 0.000 0.218 123 P C 1.404 178.657 177.300 -0.078 0.000 1.150 123 P CA 1.893 64.937 63.100 -0.094 0.000 0.841 123 P CB -0.075 31.561 31.700 -0.108 0.000 0.784 124 G N 0.109 108.829 108.800 -0.133 0.000 2.855 124 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.231 124 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.231 124 G C 0.907 175.781 174.900 -0.044 0.000 1.242 124 G CA 0.950 46.003 45.100 -0.078 0.000 0.789 124 G HN 0.522 nan 8.290 nan 0.000 0.517 125 D N 1.088 121.470 120.400 -0.031 0.000 2.347 125 D HA 0.543 5.183 4.640 -0.000 0.000 0.215 125 D C 2.206 178.496 176.300 -0.016 0.000 0.976 125 D CA 1.721 55.713 54.000 -0.012 0.000 0.884 125 D CB -0.134 40.661 40.800 -0.008 0.000 0.915 125 D HN 0.858 nan 8.370 nan 0.000 0.526 126 A N 0.432 123.228 122.820 -0.040 0.000 1.943 126 A HA 0.117 4.437 4.320 -0.000 0.000 0.213 126 A C 2.245 179.822 177.584 -0.013 0.000 1.181 126 A CA 0.488 52.513 52.037 -0.020 0.000 0.653 126 A CB -0.459 18.515 19.000 -0.044 0.000 0.833 126 A HN 0.175 nan 8.150 nan 0.000 0.451 127 V N 0.244 120.114 119.914 -0.074 0.000 2.427 127 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 127 V C 2.977 179.087 176.094 0.026 0.000 1.051 127 V CA 1.803 64.067 62.300 -0.060 0.000 1.048 127 V CB -1.263 30.435 31.823 -0.209 0.000 0.666 127 V HN 0.548 nan 8.190 nan 0.000 0.456 128 A N -0.418 122.418 122.820 0.027 0.000 1.972 128 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 128 A C 2.528 180.141 177.584 0.047 0.000 1.169 128 A CA 2.047 54.117 52.037 0.055 0.000 0.635 128 A CB -0.621 18.408 19.000 0.047 0.000 0.810 128 A HN 0.488 nan 8.150 nan 0.000 0.446 129 S N -0.684 115.034 115.700 0.029 0.000 2.428 129 S HA 0.048 4.518 4.470 -0.000 0.000 0.230 129 S C 1.912 176.524 174.600 0.021 0.000 1.014 129 S CA 1.386 59.597 58.200 0.019 0.000 0.957 129 S CB -0.458 62.749 63.200 0.011 0.000 0.784 129 S HN 0.641 nan 8.310 nan 0.000 0.499 130 G N 1.031 109.856 108.800 0.041 0.000 2.448 130 G HA2 0.029 3.989 3.960 -0.000 0.000 0.218 130 G HA3 0.029 3.989 3.960 -0.000 0.000 0.218 130 G C 1.337 176.276 174.900 0.064 0.000 1.135 130 G CA 0.524 45.656 45.100 0.053 0.000 0.784 130 G HN 0.571 nan 8.290 nan 0.000 0.543 131 I N -0.099 120.523 120.570 0.088 0.000 2.480 131 I HA -0.014 4.156 4.170 -0.000 0.000 0.251 131 I C 2.601 178.743 176.117 0.042 0.000 1.124 131 I CA 0.692 62.072 61.300 0.133 0.000 1.444 131 I CB -0.031 38.090 38.000 0.201 0.000 1.098 131 I HN 0.064 nan 8.210 nan 0.000 0.428 132 K N 1.006 121.416 120.400 0.017 0.000 2.211 132 K HA -0.130 4.190 4.320 -0.000 0.000 0.203 132 K C 1.968 178.511 176.600 -0.093 0.000 1.050 132 K CA 1.108 57.374 56.287 -0.035 0.000 0.945 132 K CB 0.042 32.538 32.500 -0.008 0.000 0.732 132 K HN 0.272 nan 8.250 nan 0.000 0.451 133 K N 0.320 120.677 120.400 -0.071 0.000 2.137 133 K HA 0.052 4.372 4.320 -0.000 0.000 0.202 133 K C 1.949 178.476 176.600 -0.122 0.000 1.052 133 K CA 0.584 56.822 56.287 -0.082 0.000 0.961 133 K CB 0.063 32.533 32.500 -0.050 0.000 0.741 133 K HN 0.042 nan 8.250 nan 0.000 0.452 134 M N 1.269 120.798 119.600 -0.119 0.000 2.460 134 M HA -0.153 4.327 4.480 -0.000 0.000 0.263 134 M C 2.035 178.060 176.300 -0.458 0.000 1.071 134 M CA 1.386 56.603 55.300 -0.138 0.000 1.096 134 M CB 0.192 32.806 32.600 0.023 0.000 1.408 134 M HN -0.029 nan 8.290 nan 0.000 0.463 135 K N 0.170 120.174 120.400 -0.660 0.000 2.067 135 K HA -0.120 4.200 4.320 -0.000 0.000 0.203 135 K C 1.487 177.799 176.600 -0.480 0.000 1.048 135 K CA 1.377 57.034 56.287 -1.050 0.000 0.954 135 K CB -0.069 31.988 32.500 -0.738 0.000 0.737 135 K HN 0.369 nan 8.250 nan 0.000 0.444 136 E N 0.546 120.583 120.200 -0.271 0.000 2.086 136 E HA -0.248 4.102 4.350 -0.000 0.000 0.200 136 E C 1.976 178.502 176.600 -0.123 0.000 1.012 136 E CA 1.562 57.871 56.400 -0.151 0.000 0.812 136 E CB -0.204 29.433 29.700 -0.104 0.000 0.743 136 E HN 0.449 nan 8.360 nan 0.000 0.453 137 A N 1.433 124.176 122.820 -0.128 0.000 1.855 137 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 137 A C 2.447 179.996 177.584 -0.059 0.000 1.191 137 A CA 1.599 53.591 52.037 -0.075 0.000 0.613 137 A CB -0.802 18.165 19.000 -0.056 0.000 0.829 137 A HN 0.294 nan 8.150 nan 0.000 0.442 138 A N -0.239 122.524 122.820 -0.095 0.000 1.948 138 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 138 A C 2.175 179.777 177.584 0.030 0.000 1.177 138 A CA 1.706 53.746 52.037 0.006 0.000 0.636 138 A CB -0.644 18.395 19.000 0.065 0.000 0.815 138 A HN 0.495 nan 8.150 nan 0.000 0.449 139 L N -1.188 120.020 121.223 -0.025 0.000 2.109 139 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 139 L C 2.553 179.425 176.870 0.003 0.000 1.086 139 L CA 1.108 55.950 54.840 0.004 0.000 0.760 139 L CB -0.404 41.643 42.059 -0.021 0.000 0.910 139 L HN 0.222 nan 8.230 nan 0.000 0.437 140 K N 0.137 120.529 120.400 -0.012 0.000 2.097 140 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 140 K C 2.052 178.655 176.600 0.006 0.000 1.050 140 K CA 1.163 57.446 56.287 -0.006 0.000 0.938 140 K CB -0.123 32.368 32.500 -0.015 0.000 0.718 140 K HN 0.210 nan 8.250 nan 0.000 0.442 141 I N 0.787 121.364 120.570 0.012 0.000 2.162 141 I HA -0.130 4.040 4.170 -0.000 0.000 0.238 141 I C 2.335 178.470 176.117 0.031 0.000 1.076 141 I CA 1.062 62.375 61.300 0.022 0.000 1.353 141 I CB -1.543 36.475 38.000 0.030 0.000 1.063 141 I HN -0.035 nan 8.210 nan 0.000 0.408 142 A N 0.439 123.286 122.820 0.045 0.000 2.125 142 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 142 A C 1.458 179.065 177.584 0.039 0.000 1.156 142 A CA 1.534 53.602 52.037 0.052 0.000 0.671 142 A CB -0.754 18.292 19.000 0.076 0.000 0.794 142 A HN 0.477 nan 8.150 nan 0.000 0.459 143 N N 0.537 119.254 118.700 0.029 0.000 2.660 143 N HA 0.100 4.840 4.740 -0.000 0.000 0.316 143 N C -1.504 174.015 175.510 0.015 0.000 1.774 143 N CA -0.374 52.689 53.050 0.021 0.000 0.946 143 N CB 0.113 38.610 38.487 0.017 0.000 1.322 143 N HN 0.298 nan 8.380 nan 0.000 0.492 144 D N 0.084 120.494 120.400 0.016 0.000 2.198 144 D HA 0.272 4.912 4.640 -0.000 0.000 0.245 144 D C -1.648 174.659 176.300 0.012 0.000 1.079 144 D CA -1.811 52.196 54.000 0.012 0.000 0.854 144 D CB 2.282 43.090 40.800 0.013 0.000 1.148 144 D HN 0.138 nan 8.370 nan 0.000 0.456 145 P HA -0.030 nan 4.420 nan 0.000 0.219 145 P C -0.453 176.852 177.300 0.009 0.000 1.150 145 P CA 0.593 63.699 63.100 0.009 0.000 0.814 145 P CB 0.296 32.000 31.700 0.007 0.000 0.787 146 N N -0.538 118.167 118.700 0.009 0.000 2.518 146 N HA 0.372 5.112 4.740 -0.000 0.000 0.266 146 N C 1.276 176.792 175.510 0.010 0.000 1.196 146 N CA 1.165 54.220 53.050 0.008 0.000 0.947 146 N CB -0.144 38.348 38.487 0.007 0.000 1.098 146 N HN 0.098 nan 8.380 nan 0.000 0.450 147 G N 0.401 109.207 108.800 0.010 0.000 2.179 147 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 147 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 147 G C -0.000 174.907 174.900 0.012 0.000 0.977 147 G CA 0.199 45.305 45.100 0.011 0.000 0.641 147 G HN 0.571 nan 8.290 nan 0.000 0.533 148 I N 0.501 121.079 120.570 0.012 0.000 2.828 148 I HA 0.520 4.690 4.170 -0.000 0.000 0.302 148 I C 0.335 176.459 176.117 0.012 0.000 1.101 148 I CA -0.797 60.512 61.300 0.014 0.000 1.031 148 I CB 1.855 39.865 38.000 0.016 0.000 1.231 148 I HN 0.013 nan 8.210 nan 0.000 0.427 149 T N 4.746 119.307 114.554 0.013 0.000 2.902 149 T HA 0.092 4.442 4.350 -0.000 0.000 0.301 149 T C -0.156 174.550 174.700 0.011 0.000 1.012 149 T CA -0.187 61.920 62.100 0.012 0.000 1.151 149 T CB 0.163 69.038 68.868 0.012 0.000 0.946 149 T HN 0.266 nan 8.240 nan 0.000 0.542 150 K N 2.029 122.435 120.400 0.010 0.000 2.382 150 K HA 0.568 4.888 4.320 -0.000 0.000 0.275 150 K C 0.780 177.386 176.600 0.009 0.000 1.009 150 K CA 0.306 56.599 56.287 0.009 0.000 0.970 150 K CB 0.589 33.094 32.500 0.008 0.000 0.934 150 K HN 0.879 nan 8.250 nan 0.000 0.479 151 G N 0.735 109.540 108.800 0.009 0.000 2.435 151 G HA2 0.219 4.179 3.960 -0.000 0.000 0.296 151 G HA3 0.219 4.179 3.960 -0.000 0.000 0.296 151 G C -1.688 173.217 174.900 0.009 0.000 1.240 151 G CA -0.627 44.479 45.100 0.009 0.000 0.872 151 G HN 0.488 nan 8.290 nan 0.000 0.480 152 D N -0.209 120.196 120.400 0.009 0.000 2.412 152 D HA 0.377 5.017 4.640 -0.000 0.000 0.276 152 D C 0.789 177.093 176.300 0.008 0.000 1.196 152 D CA -0.402 53.602 54.000 0.007 0.000 0.905 152 D CB -0.213 40.590 40.800 0.005 0.000 1.081 152 D HN 0.640 nan 8.370 nan 0.000 0.502 153 C N 1.968 121.274 119.300 0.010 0.000 2.882 153 C HA 0.388 4.848 4.460 -0.000 0.000 0.492 153 C C 2.072 177.066 174.990 0.006 0.000 1.279 153 C CA -0.684 58.340 59.018 0.011 0.000 1.551 153 C CB -1.610 26.140 27.740 0.017 0.000 2.037 153 C HN 0.476 nan 8.230 nan 0.000 0.625 154 S N 1.598 117.299 115.700 0.002 0.000 2.349 154 S HA -0.199 4.271 4.470 -0.000 0.000 0.216 154 S C 1.962 176.556 174.600 -0.010 0.000 1.033 154 S CA 1.633 59.831 58.200 -0.003 0.000 1.021 154 S CB -0.273 62.925 63.200 -0.003 0.000 0.968 154 S HN 0.840 nan 8.310 nan 0.000 0.426 155 Q N 0.187 119.979 119.800 -0.013 0.000 2.515 155 Q HA -0.046 4.294 4.340 -0.000 0.000 0.215 155 Q C 1.767 177.744 176.000 -0.039 0.000 0.983 155 Q CA 0.565 56.353 55.803 -0.026 0.000 0.905 155 Q CB -0.137 28.588 28.738 -0.022 0.000 0.961 155 Q HN 0.413 nan 8.270 nan 0.000 0.503 156 L N -0.507 120.702 121.223 -0.024 0.000 2.162 156 L HA -0.043 4.297 4.340 -0.000 0.000 0.205 156 L C 2.088 178.938 176.870 -0.033 0.000 1.086 156 L CA 1.193 56.018 54.840 -0.025 0.000 0.778 156 L CB -0.778 41.285 42.059 0.006 0.000 0.928 156 L HN 0.371 nan 8.230 nan 0.000 0.446 157 M N -0.829 118.762 119.600 -0.014 0.000 2.132 157 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 157 M C 2.537 178.823 176.300 -0.024 0.000 1.065 157 M CA 1.398 56.697 55.300 -0.002 0.000 1.122 157 M CB -1.443 31.160 32.600 0.005 0.000 1.365 157 M HN 0.222 nan 8.290 nan 0.000 0.411 158 S N 0.058 115.733 115.700 -0.042 0.000 2.382 158 S HA -0.197 4.273 4.470 -0.000 0.000 0.228 158 S C 1.941 176.471 174.600 -0.117 0.000 1.027 158 S CA 1.738 59.904 58.200 -0.056 0.000 0.991 158 S CB -0.112 63.059 63.200 -0.048 0.000 0.823 158 S HN 0.553 nan 8.310 nan 0.000 0.469 159 E N 0.144 120.235 120.200 -0.182 0.000 2.072 159 E HA -0.047 4.303 4.350 -0.000 0.000 0.190 159 E C 2.210 178.445 176.600 -0.608 0.000 0.982 159 E CA 0.885 57.044 56.400 -0.401 0.000 0.803 159 E CB -0.265 29.225 29.700 -0.351 0.000 0.755 159 E HN 0.537 nan 8.360 nan 0.000 0.453 160 L N 0.412 121.462 121.223 -0.288 0.000 2.042 160 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 160 L C 2.483 179.401 176.870 0.079 0.000 1.076 160 L CA 1.356 56.148 54.840 -0.080 0.000 0.749 160 L CB -0.324 41.793 42.059 0.096 0.000 0.893 160 L HN 0.242 nan 8.230 nan 0.000 0.432 161 A N -0.671 122.180 122.820 0.053 0.000 1.930 161 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 161 A C 2.427 180.068 177.584 0.094 0.000 1.175 161 A CA 1.743 53.852 52.037 0.119 0.000 0.627 161 A CB -0.611 18.417 19.000 0.047 0.000 0.815 161 A HN 0.599 nan 8.150 nan 0.000 0.443 162 S N -1.458 114.219 115.700 -0.038 0.000 2.428 162 S HA -0.129 4.341 4.470 -0.000 0.000 0.230 162 S C 1.828 176.508 174.600 0.133 0.000 1.014 162 S CA 1.177 59.376 58.200 -0.002 0.000 0.957 162 S CB -0.636 62.516 63.200 -0.080 0.000 0.784 162 S HN 0.504 nan 8.310 nan 0.000 0.499 163 Y N 0.774 121.092 120.300 0.030 0.000 2.206 163 Y HA 0.240 4.790 4.550 -0.000 0.000 0.292 163 Y C 2.080 177.950 175.900 -0.050 0.000 1.123 163 Y CA -0.534 57.536 58.100 -0.050 0.000 1.142 163 Y CB -1.320 37.053 38.460 -0.146 0.000 1.006 163 Y HN 0.232 nan 8.280 nan 0.000 0.518 164 F N 0.894 120.962 119.950 0.197 0.000 2.075 164 F HA -0.198 4.329 4.527 -0.000 0.000 0.297 164 F C 2.146 178.005 175.800 0.098 0.000 1.113 164 F CA 1.714 59.790 58.000 0.126 0.000 1.218 164 F CB -0.641 38.413 39.000 0.089 0.000 0.984 164 F HN 0.016 nan 8.300 nan 0.000 0.472 165 D N -0.413 120.153 120.400 0.278 0.000 2.149 165 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 165 D C 2.319 178.701 176.300 0.137 0.000 0.990 165 D CA 0.955 55.056 54.000 0.168 0.000 0.839 165 D CB -0.438 40.434 40.800 0.119 0.000 0.948 165 D HN 0.217 nan 8.370 nan 0.000 0.460 166 R N 0.574 121.158 120.500 0.141 0.000 2.075 166 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 166 R C 2.106 178.460 176.300 0.091 0.000 1.126 166 R CA 1.352 57.517 56.100 0.107 0.000 0.963 166 R CB -0.077 30.293 30.300 0.116 0.000 0.858 166 R HN 0.103 nan 8.270 nan 0.000 0.435 167 A N 0.628 123.511 122.820 0.104 0.000 1.898 167 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 167 A C 2.319 179.976 177.584 0.120 0.000 1.181 167 A CA 1.545 53.640 52.037 0.096 0.000 0.620 167 A CB -0.688 18.373 19.000 0.101 0.000 0.819 167 A HN 0.517 nan 8.150 nan 0.000 0.442 168 A N -0.198 122.707 122.820 0.141 0.000 1.930 168 A HA 0.199 4.519 4.320 -0.000 0.000 0.217 168 A C 2.454 180.095 177.584 0.096 0.000 1.175 168 A CA 1.938 54.050 52.037 0.125 0.000 0.627 168 A CB -0.880 18.195 19.000 0.124 0.000 0.815 168 A HN 1.012 nan 8.150 nan 0.000 0.443 169 A N -0.258 122.613 122.820 0.085 0.000 1.969 169 A HA 0.277 4.597 4.320 -0.000 0.000 0.218 169 A C 2.279 179.900 177.584 0.062 0.000 1.169 169 A CA 1.549 53.625 52.037 0.066 0.000 0.635 169 A CB -0.775 18.260 19.000 0.059 0.000 0.810 169 A HN 1.066 nan 8.150 nan 0.000 0.445 170 A N -0.352 122.507 122.820 0.066 0.000 2.239 170 A HA 0.244 4.564 4.320 -0.000 0.000 0.209 170 A C 1.763 179.392 177.584 0.075 0.000 1.171 170 A CA 1.581 53.651 52.037 0.055 0.000 0.768 170 A CB -0.625 18.398 19.000 0.038 0.000 0.790 170 A HN 1.195 nan 8.150 nan 0.000 0.478 171 V N -5.403 114.573 119.914 0.104 0.000 3.431 171 V HA 0.627 4.747 4.120 -0.000 0.000 0.255 171 V C 1.040 177.203 176.094 0.115 0.000 1.403 171 V CA 0.418 62.810 62.300 0.154 0.000 1.101 171 V CB -0.791 31.180 31.823 0.246 0.000 0.891 171 V HN 0.437 nan 8.190 nan 0.000 0.446 172 A N 0.000 122.867 122.820 0.079 0.000 2.254 172 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 172 A CA 0.000 52.068 52.037 0.052 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