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 3esz_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAAIGLFYGT QTGKTESVAE IIRDEFGNDV VTLHDVSQAE VTDLNDYQYL DATA SEQUENCE IIGCPTWNIG ELQSDWEGLY SELDDVDFNG KLVAYFGTGD QIGYADNFQD DATA SEQUENCE AIGILEEKIS QRGGKTVGYW STDGYDFNDS KALRNGKFVG LALDEDNQSD DATA SEQUENCE LTDDRIKSWV AQLKSEFGL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.621 174.600 0.035 0.000 1.055 1 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 1 S CB 0.000 63.047 63.200 -0.254 0.000 0.593 2 A N 0.958 123.866 122.820 0.147 0.000 2.386 2 A HA 0.750 5.058 4.320 -0.020 0.000 0.246 2 A C 1.713 179.424 177.584 0.211 0.000 1.089 2 A CA 0.737 52.868 52.037 0.156 0.000 0.790 2 A CB -0.564 18.526 19.000 0.149 0.000 1.042 2 A HN 2.295 nan 8.150 nan 0.000 0.497 3 A N 0.602 123.483 122.820 0.101 0.000 1.898 3 A HA 0.145 4.453 4.320 -0.020 0.000 0.216 3 A C 0.823 178.499 177.584 0.153 0.000 1.181 3 A CA 1.182 53.273 52.037 0.090 0.000 0.620 3 A CB -0.411 18.526 19.000 -0.105 0.000 0.819 3 A HN 0.683 nan 8.150 nan 0.000 0.442 4 I N -0.380 120.177 120.570 -0.021 0.000 2.378 4 I HA 0.468 4.625 4.170 -0.020 0.000 0.291 4 I C 0.301 176.236 176.117 -0.302 0.000 0.992 4 I CA -0.573 60.621 61.300 -0.176 0.000 1.154 4 I CB 1.903 39.648 38.000 -0.426 0.000 1.315 4 I HN 0.162 nan 8.210 nan 0.000 0.448 5 G N 6.762 115.170 108.800 -0.652 0.000 2.335 5 G HA2 0.550 4.498 3.960 -0.020 0.000 0.314 5 G HA3 0.550 4.498 3.960 -0.020 0.000 0.314 5 G C -1.017 173.759 174.900 -0.207 0.000 1.129 5 G CA -0.434 44.069 45.100 -0.995 0.000 0.912 5 G HN 0.560 nan 8.290 nan 0.000 0.443 6 L N 3.105 124.252 121.223 -0.128 0.000 2.264 6 L HA 0.580 4.908 4.340 -0.020 0.000 0.287 6 L C -1.105 175.844 176.870 0.131 0.000 1.039 6 L CA -0.907 54.023 54.840 0.149 0.000 0.829 6 L CB 0.292 42.469 42.059 0.197 0.000 1.211 6 L HN 0.354 nan 8.230 nan 0.000 0.427 7 F N 5.731 125.836 119.950 0.259 0.000 2.361 7 F HA 0.378 4.893 4.527 -0.021 0.000 0.364 7 F C -0.122 175.920 175.800 0.404 0.000 1.120 7 F CA -0.472 57.673 58.000 0.242 0.000 1.102 7 F CB 0.671 39.783 39.000 0.188 0.000 1.183 7 F HN 0.362 nan 8.300 nan 0.000 0.476 8 Y N 0.725 121.206 120.300 0.302 0.000 2.499 8 Y HA 0.947 5.485 4.550 -0.020 0.000 0.347 8 Y C -0.337 175.645 175.900 0.136 0.000 0.987 8 Y CA -1.772 56.509 58.100 0.302 0.000 1.044 8 Y CB 1.487 40.094 38.460 0.245 0.000 1.245 8 Y HN 0.623 nan 8.280 nan 0.000 0.461 9 G N 0.460 109.445 108.800 0.309 0.000 2.473 9 G HA2 0.564 4.512 3.960 -0.020 0.000 0.321 9 G HA3 0.564 4.512 3.960 -0.020 0.000 0.321 9 G C -1.498 173.603 174.900 0.335 0.000 1.200 9 G CA -1.014 44.179 45.100 0.156 0.000 0.963 9 G HN 0.840 nan 8.290 nan 0.000 0.483 10 T N -0.683 114.009 114.554 0.231 0.000 3.097 10 T HA 0.367 4.705 4.350 -0.020 0.000 0.332 10 T C 0.102 174.861 174.700 0.099 0.000 1.269 10 T CA -0.337 61.909 62.100 0.242 0.000 1.076 10 T CB 2.102 71.154 68.868 0.308 0.000 1.209 10 T HN 0.440 nan 8.240 nan 0.000 0.474 11 Q N 1.374 121.213 119.800 0.066 0.000 2.499 11 Q HA 0.244 4.571 4.340 -0.020 0.000 0.213 11 Q C 1.824 177.802 176.000 -0.037 0.000 0.929 11 Q CA 1.707 57.412 55.803 -0.163 0.000 0.904 11 Q CB 0.397 28.694 28.738 -0.735 0.000 1.052 11 Q HN 0.774 nan 8.270 nan 0.000 0.589 12 T N -3.418 111.221 114.554 0.141 0.000 3.176 12 T HA 0.472 4.810 4.350 -0.020 0.000 0.263 12 T C 1.072 175.854 174.700 0.138 0.000 1.021 12 T CA 0.257 62.448 62.100 0.152 0.000 0.905 12 T CB 0.577 69.597 68.868 0.254 0.000 1.057 12 T HN 0.439 nan 8.240 nan 0.000 0.558 13 G N 1.951 110.833 108.800 0.137 0.000 2.199 13 G HA2 -0.335 3.613 3.960 -0.020 0.000 0.254 13 G HA3 -0.335 3.613 3.960 -0.020 0.000 0.254 13 G C 0.912 175.870 174.900 0.097 0.000 0.982 13 G CA 0.495 45.660 45.100 0.109 0.000 0.632 13 G HN 0.564 nan 8.290 nan 0.000 0.529 14 K N -0.256 120.218 120.400 0.123 0.000 2.062 14 K HA 0.052 4.359 4.320 -0.020 0.000 0.205 14 K C 2.562 179.218 176.600 0.093 0.000 1.051 14 K CA 1.621 57.964 56.287 0.094 0.000 0.941 14 K CB -0.307 32.252 32.500 0.098 0.000 0.719 14 K HN 0.314 nan 8.250 nan 0.000 0.440 15 T N 1.171 115.810 114.554 0.142 0.000 2.867 15 T HA -0.161 4.176 4.350 -0.020 0.000 0.268 15 T C 1.731 176.490 174.700 0.098 0.000 1.057 15 T CA 1.298 63.514 62.100 0.192 0.000 1.136 15 T CB -0.065 68.934 68.868 0.219 0.000 0.874 15 T HN 0.369 nan 8.240 nan 0.000 0.466 16 E N 0.821 121.007 120.200 -0.023 0.000 2.072 16 E HA -0.103 4.235 4.350 -0.020 0.000 0.191 16 E C 2.256 178.722 176.600 -0.224 0.000 0.985 16 E CA 1.077 57.271 56.400 -0.343 0.000 0.801 16 E CB -0.043 29.580 29.700 -0.129 0.000 0.750 16 E HN 0.321 nan 8.360 nan 0.000 0.452 17 S N 0.048 115.699 115.700 -0.081 0.000 2.356 17 S HA -0.143 4.315 4.470 -0.020 0.000 0.223 17 S C 2.018 176.569 174.600 -0.081 0.000 1.032 17 S CA 1.199 59.362 58.200 -0.062 0.000 1.005 17 S CB -0.185 63.003 63.200 -0.020 0.000 0.867 17 S HN 0.166 nan 8.310 nan 0.000 0.449 18 V N 2.048 121.925 119.914 -0.061 0.000 2.343 18 V HA -0.216 3.892 4.120 -0.020 0.000 0.247 18 V C 2.628 178.587 176.094 -0.225 0.000 1.051 18 V CA 1.669 63.896 62.300 -0.120 0.000 1.036 18 V CB -1.228 30.561 31.823 -0.058 0.000 0.654 18 V HN 0.543 nan 8.190 nan 0.000 0.451 19 A N -0.316 122.410 122.820 -0.157 0.000 1.908 19 A HA -0.265 4.043 4.320 -0.020 0.000 0.218 19 A C 2.168 179.666 177.584 -0.143 0.000 1.181 19 A CA 2.001 53.947 52.037 -0.152 0.000 0.627 19 A CB -0.463 18.392 19.000 -0.241 0.000 0.818 19 A HN 0.639 nan 8.150 nan 0.000 0.445 20 E N -0.439 119.671 120.200 -0.149 0.000 2.106 20 E HA -0.111 4.227 4.350 -0.020 0.000 0.192 20 E C 1.816 178.377 176.600 -0.065 0.000 0.984 20 E CA 1.124 57.469 56.400 -0.092 0.000 0.806 20 E CB -0.252 29.397 29.700 -0.084 0.000 0.750 20 E HN 0.724 nan 8.360 nan 0.000 0.458 21 I N 0.775 121.294 120.570 -0.085 0.000 2.315 21 I HA -0.231 3.927 4.170 -0.020 0.000 0.248 21 I C 2.229 178.308 176.117 -0.064 0.000 1.117 21 I CA 0.871 62.128 61.300 -0.072 0.000 1.404 21 I CB -0.143 37.806 38.000 -0.084 0.000 1.071 21 I HN 0.093 nan 8.210 nan 0.000 0.419 22 I N 0.484 121.003 120.570 -0.086 0.000 2.226 22 I HA -0.289 3.869 4.170 -0.020 0.000 0.245 22 I C 2.806 178.995 176.117 0.120 0.000 1.100 22 I CA 1.275 62.571 61.300 -0.006 0.000 1.374 22 I CB -0.402 37.567 38.000 -0.052 0.000 1.057 22 I HN 0.191 nan 8.210 nan 0.000 0.413 23 R N 0.997 121.543 120.500 0.076 0.000 2.081 23 R HA -0.204 4.124 4.340 -0.020 0.000 0.235 23 R C 1.785 178.136 176.300 0.085 0.000 1.131 23 R CA 1.977 58.137 56.100 0.100 0.000 0.960 23 R CB -0.200 30.122 30.300 0.035 0.000 0.856 23 R HN 0.281 nan 8.270 nan 0.000 0.436 24 D N 0.243 120.662 120.400 0.031 0.000 2.144 24 D HA -0.168 4.460 4.640 -0.020 0.000 0.199 24 D C 1.733 178.039 176.300 0.009 0.000 0.984 24 D CA 1.229 55.237 54.000 0.013 0.000 0.834 24 D CB -0.090 40.704 40.800 -0.010 0.000 0.955 24 D HN 0.306 nan 8.370 nan 0.000 0.465 25 E N -0.468 119.724 120.200 -0.013 0.000 2.046 25 E HA -0.093 4.245 4.350 -0.020 0.000 0.190 25 E C 1.791 178.339 176.600 -0.085 0.000 0.982 25 E CA 0.745 57.094 56.400 -0.084 0.000 0.800 25 E CB -0.285 29.312 29.700 -0.171 0.000 0.756 25 E HN 0.166 nan 8.360 nan 0.000 0.449 26 F N -0.114 119.822 119.950 -0.024 0.000 2.234 26 F HA 0.194 4.708 4.527 -0.020 0.000 0.299 26 F C 1.253 177.043 175.800 -0.017 0.000 1.087 26 F CA 1.468 59.456 58.000 -0.019 0.000 1.340 26 F CB 0.019 39.011 39.000 -0.012 0.000 1.031 26 F HN 0.165 nan 8.300 nan 0.000 0.500 27 G N -0.113 108.789 108.800 0.168 0.000 2.770 27 G HA2 -0.210 3.738 3.960 -0.020 0.000 0.686 27 G HA3 -0.210 3.738 3.960 -0.020 0.000 0.686 27 G C 0.009 174.954 174.900 0.075 0.000 1.180 27 G CA -0.355 44.800 45.100 0.093 0.000 0.767 27 G HN 0.142 nan 8.290 nan 0.000 0.646 28 N N 0.297 119.022 118.700 0.042 0.000 2.223 28 N HA -0.016 4.712 4.740 -0.020 0.000 0.185 28 N C 1.414 176.936 175.510 0.020 0.000 1.016 28 N CA 1.624 54.689 53.050 0.025 0.000 0.863 28 N CB 0.117 38.612 38.487 0.013 0.000 0.983 28 N HN 0.615 nan 8.380 nan 0.000 0.429 29 D N -0.539 119.875 120.400 0.024 0.000 2.340 29 D HA 0.072 4.700 4.640 -0.020 0.000 0.220 29 D C 1.061 177.372 176.300 0.018 0.000 1.039 29 D CA 0.300 54.312 54.000 0.020 0.000 0.866 29 D CB 0.586 41.397 40.800 0.018 0.000 0.913 29 D HN 0.150 nan 8.370 nan 0.000 0.523 30 V N 0.242 120.166 119.914 0.017 0.000 2.922 30 V HA 0.040 4.148 4.120 -0.020 0.000 0.242 30 V C 0.837 176.885 176.094 -0.077 0.000 1.094 30 V CA 0.487 62.775 62.300 -0.021 0.000 1.106 30 V CB 1.117 32.949 31.823 0.016 0.000 0.799 30 V HN -0.121 nan 8.190 nan 0.000 0.474 31 V N 0.451 120.335 119.914 -0.051 0.000 2.448 31 V HA 0.457 4.564 4.120 -0.020 0.000 0.295 31 V C -0.230 175.841 176.094 -0.039 0.000 1.025 31 V CA -0.221 62.028 62.300 -0.085 0.000 0.859 31 V CB 1.726 33.510 31.823 -0.066 0.000 0.988 31 V HN 0.300 nan 8.190 nan 0.000 0.431 32 T N 6.181 120.702 114.554 -0.055 0.000 2.771 32 T HA 0.529 4.867 4.350 -0.020 0.000 0.281 32 T C -0.495 174.106 174.700 -0.165 0.000 0.982 32 T CA -0.421 61.630 62.100 -0.082 0.000 0.978 32 T CB 1.090 69.966 68.868 0.014 0.000 0.930 32 T HN 0.183 nan 8.240 nan 0.000 0.447 33 L N 4.439 125.558 121.223 -0.172 0.000 2.349 33 L HA 0.340 4.668 4.340 -0.020 0.000 0.275 33 L C 0.327 176.990 176.870 -0.344 0.000 1.115 33 L CA -0.027 54.762 54.840 -0.085 0.000 0.820 33 L CB 0.115 42.212 42.059 0.064 0.000 1.135 33 L HN 0.634 nan 8.230 nan 0.000 0.445 34 H N 2.079 120.986 119.070 -0.272 0.000 2.906 34 H HA 0.157 4.701 4.556 -0.020 0.000 0.324 34 H C -0.973 174.024 175.328 -0.551 0.000 0.973 34 H CA -0.798 54.969 56.048 -0.469 0.000 1.321 34 H CB 1.930 31.062 29.762 -1.050 0.000 1.535 34 H HN 0.473 nan 8.280 nan 0.000 0.518 35 D N 3.308 123.412 120.400 -0.494 0.000 2.343 35 D HA -0.018 4.609 4.640 -0.020 0.000 0.255 35 D C 1.415 177.440 176.300 -0.459 0.000 1.187 35 D CA -0.152 53.365 54.000 -0.806 0.000 0.875 35 D CB 1.423 41.948 40.800 -0.459 0.000 1.136 35 D HN 0.397 nan 8.370 nan 0.000 0.469 36 V N 2.092 121.686 119.914 -0.532 0.000 3.380 36 V HA -0.100 4.008 4.120 -0.020 0.000 0.268 36 V C 1.878 177.773 176.094 -0.330 0.000 1.168 36 V CA 1.349 63.370 62.300 -0.466 0.000 1.156 36 V CB -0.848 30.415 31.823 -0.933 0.000 0.785 36 V HN 0.529 nan 8.190 nan 0.000 0.487 37 S N 0.044 115.582 115.700 -0.270 0.000 2.447 37 S HA -0.170 4.288 4.470 -0.020 0.000 0.233 37 S C 1.793 176.319 174.600 -0.124 0.000 1.006 37 S CA 1.525 59.623 58.200 -0.168 0.000 0.957 37 S CB -0.366 62.755 63.200 -0.133 0.000 0.773 37 S HN 0.743 nan 8.310 nan 0.000 0.507 38 Q N -0.089 119.636 119.800 -0.126 0.000 2.164 38 Q HA 0.503 4.831 4.340 -0.020 0.000 0.226 38 Q C 0.273 176.246 176.000 -0.045 0.000 0.813 38 Q CA 0.019 55.778 55.803 -0.074 0.000 0.978 38 Q CB 1.162 29.863 28.738 -0.062 0.000 1.149 38 Q HN 0.658 nan 8.270 nan 0.000 0.489 39 A N 1.089 123.877 122.820 -0.055 0.000 2.322 39 A HA 0.304 4.611 4.320 -0.020 0.000 0.269 39 A C -0.224 177.355 177.584 -0.009 0.000 1.094 39 A CA -0.226 51.824 52.037 0.021 0.000 0.807 39 A CB 0.542 19.602 19.000 0.099 0.000 1.047 39 A HN 0.125 nan 8.150 nan 0.000 0.487 40 E N 0.732 120.945 120.200 0.021 0.000 2.214 40 E HA 0.220 4.558 4.350 -0.020 0.000 0.274 40 E C 0.696 177.279 176.600 -0.029 0.000 0.977 40 E CA -0.631 55.763 56.400 -0.010 0.000 0.827 40 E CB 1.931 31.629 29.700 -0.003 0.000 1.130 40 E HN 0.393 nan 8.360 nan 0.000 0.394 41 V N 3.051 122.932 119.914 -0.054 0.000 2.469 41 V HA -0.247 3.861 4.120 -0.020 0.000 0.251 41 V C 2.179 178.205 176.094 -0.114 0.000 1.064 41 V CA 2.754 65.004 62.300 -0.084 0.000 1.066 41 V CB -0.546 31.249 31.823 -0.047 0.000 0.667 41 V HN 0.919 nan 8.190 nan 0.000 0.461 42 T N -3.389 111.117 114.554 -0.081 0.000 3.007 42 T HA -0.153 4.184 4.350 -0.020 0.000 0.270 42 T C 1.427 176.084 174.700 -0.072 0.000 1.107 42 T CA 1.146 63.192 62.100 -0.090 0.000 1.118 42 T CB -0.540 68.289 68.868 -0.064 0.000 0.889 42 T HN 0.497 nan 8.240 nan 0.000 0.506 43 D N 1.841 122.227 120.400 -0.023 0.000 2.182 43 D HA -0.038 4.590 4.640 -0.020 0.000 0.201 43 D C 1.918 178.268 176.300 0.083 0.000 0.986 43 D CA 0.743 54.786 54.000 0.071 0.000 0.847 43 D CB -0.377 40.548 40.800 0.208 0.000 0.942 43 D HN 0.425 nan 8.370 nan 0.000 0.467 44 L N 0.477 121.610 121.223 -0.150 0.000 2.265 44 L HA -0.122 4.206 4.340 -0.020 0.000 0.215 44 L C 1.817 178.609 176.870 -0.129 0.000 1.117 44 L CA 0.767 55.473 54.840 -0.222 0.000 0.782 44 L CB -0.506 41.311 42.059 -0.404 0.000 0.914 44 L HN 0.047 nan 8.230 nan 0.000 0.441 45 N N 0.000 118.601 118.700 -0.166 0.000 2.348 45 N HA -0.180 4.548 4.740 -0.020 0.000 0.185 45 N C 0.795 176.203 175.510 -0.169 0.000 1.019 45 N CA 0.877 53.824 53.050 -0.171 0.000 0.880 45 N CB -0.030 38.366 38.487 -0.151 0.000 0.965 45 N HN 0.349 nan 8.380 nan 0.000 0.437 46 D N -0.647 119.623 120.400 -0.218 0.000 2.363 46 D HA -0.014 4.614 4.640 -0.020 0.000 0.226 46 D C -0.581 175.295 176.300 -0.707 0.000 1.020 46 D CA 0.898 54.607 54.000 -0.484 0.000 0.892 46 D CB 0.124 40.520 40.800 -0.674 0.000 0.900 46 D HN 0.299 nan 8.370 nan 0.000 0.531 47 Y N -0.268 120.020 120.300 -0.020 0.000 2.492 47 Y HA 0.293 4.831 4.550 -0.020 0.000 0.346 47 Y C 1.044 176.886 175.900 -0.096 0.000 0.997 47 Y CA -0.883 57.211 58.100 -0.010 0.000 1.025 47 Y CB 1.623 40.126 38.460 0.073 0.000 1.263 47 Y HN -0.378 nan 8.280 nan 0.000 0.454 48 Q N 1.231 121.013 119.800 -0.029 0.000 2.356 48 Q HA 0.149 4.477 4.340 -0.020 0.000 0.205 48 Q C -1.056 174.592 176.000 -0.587 0.000 0.901 48 Q CA 0.462 56.074 55.803 -0.318 0.000 0.938 48 Q CB 0.509 28.962 28.738 -0.476 0.000 1.081 48 Q HN 0.687 nan 8.270 nan 0.000 0.517 49 Y N -0.037 120.195 120.300 -0.113 0.000 2.361 49 Y HA 0.524 5.062 4.550 -0.021 0.000 0.337 49 Y C -0.249 175.518 175.900 -0.223 0.000 0.965 49 Y CA -0.628 57.245 58.100 -0.378 0.000 1.091 49 Y CB 1.479 39.412 38.460 -0.878 0.000 1.182 49 Y HN -0.213 nan 8.280 nan 0.000 0.450 50 L N 4.732 125.973 121.223 0.029 0.000 2.381 50 L HA 0.660 4.987 4.340 -0.020 0.000 0.268 50 L C -0.892 176.083 176.870 0.175 0.000 0.997 50 L CA -0.871 54.029 54.840 0.100 0.000 0.818 50 L CB 2.506 44.632 42.059 0.112 0.000 1.310 50 L HN 0.573 nan 8.230 nan 0.000 0.416 51 I N 3.772 124.468 120.570 0.210 0.000 2.418 51 I HA 0.372 4.530 4.170 -0.020 0.000 0.287 51 I C -0.738 175.554 176.117 0.292 0.000 1.008 51 I CA -0.568 60.905 61.300 0.289 0.000 1.104 51 I CB 2.093 40.341 38.000 0.414 0.000 1.264 51 I HN 0.295 nan 8.210 nan 0.000 0.438 52 I N 5.302 125.919 120.570 0.079 0.000 2.330 52 I HA 0.414 4.572 4.170 -0.020 0.000 0.289 52 I C 0.579 176.603 176.117 -0.155 0.000 1.001 52 I CA -0.228 61.095 61.300 0.038 0.000 1.193 52 I CB 1.225 39.070 38.000 -0.258 0.000 1.345 52 I HN 0.603 nan 8.210 nan 0.000 0.461 53 G N 4.985 113.671 108.800 -0.190 0.000 2.487 53 G HA2 0.532 4.480 3.960 -0.020 0.000 0.314 53 G HA3 0.532 4.480 3.960 -0.020 0.000 0.314 53 G C -1.289 173.451 174.900 -0.266 0.000 1.267 53 G CA -0.332 44.194 45.100 -0.956 0.000 0.937 53 G HN 0.662 nan 8.290 nan 0.000 0.481 54 C N 5.282 124.358 119.300 -0.373 0.000 2.871 54 C HA 0.732 5.180 4.460 -0.020 0.000 0.378 54 C C -2.577 172.333 174.990 -0.133 0.000 1.052 54 C CA -1.287 57.663 59.018 -0.113 0.000 1.250 54 C CB 2.077 29.633 27.740 -0.306 0.000 1.689 54 C HN 0.626 nan 8.230 nan 0.000 0.506 55 P HA 0.392 nan 4.420 nan 0.000 0.281 55 P C -0.832 176.434 177.300 -0.057 0.000 1.264 55 P CA 0.075 63.145 63.100 -0.049 0.000 0.824 55 P CB 1.047 32.803 31.700 0.094 0.000 1.092 56 T N 1.461 115.865 114.554 -0.249 0.000 2.767 56 T HA 0.358 4.695 4.350 -0.020 0.000 0.284 56 T C -0.565 173.865 174.700 -0.449 0.000 0.973 56 T CA 0.090 62.047 62.100 -0.238 0.000 0.996 56 T CB 0.329 69.037 68.868 -0.266 0.000 0.927 56 T HN 0.369 nan 8.240 nan 0.000 0.456 57 W N 1.118 122.333 121.300 -0.142 0.000 3.075 57 W HA 0.451 5.101 4.660 -0.017 0.000 0.334 57 W C 0.477 176.901 176.519 -0.159 0.000 1.288 57 W CA -0.925 56.326 57.345 -0.157 0.000 1.095 57 W CB 0.635 30.041 29.460 -0.091 0.000 1.564 57 W HN 0.344 nan 8.180 nan 0.000 0.629 58 N N 1.791 120.605 118.700 0.192 0.000 2.416 58 N HA 0.188 4.916 4.740 -0.020 0.000 0.271 58 N C -1.271 174.281 175.510 0.070 0.000 1.245 58 N CA 0.293 53.385 53.050 0.070 0.000 0.940 58 N CB -0.533 38.039 38.487 0.143 0.000 1.175 58 N HN 0.247 nan 8.380 nan 0.000 0.483 59 I N -0.932 119.664 120.570 0.044 0.000 2.647 59 I HA 0.537 4.695 4.170 -0.020 0.000 0.295 59 I C 1.148 177.269 176.117 0.008 0.000 1.078 59 I CA -1.187 60.120 61.300 0.013 0.000 1.048 59 I CB 1.475 39.534 38.000 0.099 0.000 1.239 59 I HN 0.393 nan 8.210 nan 0.000 0.421 60 G N 1.936 110.720 108.800 -0.027 0.000 2.168 60 G HA2 -0.221 3.727 3.960 -0.020 0.000 0.257 60 G HA3 -0.221 3.727 3.960 -0.020 0.000 0.257 60 G C -0.003 174.867 174.900 -0.049 0.000 0.997 60 G CA 0.350 45.430 45.100 -0.033 0.000 0.708 60 G HN 0.777 nan 8.290 nan 0.000 0.520 61 E N -0.779 119.401 120.200 -0.033 0.000 2.222 61 E HA 0.589 4.927 4.350 -0.020 0.000 0.267 61 E C 0.745 177.340 176.600 -0.008 0.000 0.963 61 E CA -1.065 55.319 56.400 -0.026 0.000 0.837 61 E CB 1.309 31.017 29.700 0.012 0.000 1.183 61 E HN 0.237 nan 8.360 nan 0.000 0.403 62 L N 2.119 123.322 121.223 -0.032 0.000 2.485 62 L HA -0.013 4.314 4.340 -0.020 0.000 0.275 62 L C 0.982 177.930 176.870 0.129 0.000 1.207 62 L CA 0.009 54.861 54.840 0.019 0.000 0.855 62 L CB 0.013 42.071 42.059 -0.002 0.000 1.114 62 L HN 0.436 nan 8.230 nan 0.000 0.485 63 Q N 1.883 121.817 119.800 0.222 0.000 2.333 63 Q HA -0.079 4.249 4.340 -0.020 0.000 0.299 63 Q C 1.199 177.278 176.000 0.132 0.000 1.067 63 Q CA 0.659 56.604 55.803 0.238 0.000 0.943 63 Q CB 1.092 30.015 28.738 0.309 0.000 1.233 63 Q HN 0.870 nan 8.270 nan 0.000 0.401 64 S N 3.602 119.305 115.700 0.005 0.000 2.374 64 S HA -0.211 4.247 4.470 -0.020 0.000 0.227 64 S C 0.992 175.603 174.600 0.019 0.000 1.037 64 S CA 1.744 59.939 58.200 -0.009 0.000 1.024 64 S CB -0.101 63.049 63.200 -0.082 0.000 0.861 64 S HN 0.732 nan 8.310 nan 0.000 0.456 65 D N 0.315 120.713 120.400 -0.003 0.000 2.117 65 D HA -0.064 4.564 4.640 -0.020 0.000 0.198 65 D C 1.558 177.845 176.300 -0.022 0.000 0.982 65 D CA 0.985 54.955 54.000 -0.050 0.000 0.828 65 D CB -0.396 40.325 40.800 -0.131 0.000 0.967 65 D HN 0.606 nan 8.370 nan 0.000 0.464 66 W N 1.778 123.090 121.300 0.019 0.000 2.388 66 W HA -0.101 4.548 4.660 -0.019 0.000 0.294 66 W C 2.511 179.074 176.519 0.075 0.000 1.212 66 W CA 0.632 58.008 57.345 0.051 0.000 1.271 66 W CB 0.061 29.552 29.460 0.051 0.000 1.126 66 W HN 0.034 nan 8.180 nan 0.000 0.535 67 E N -0.269 120.106 120.200 0.291 0.000 2.085 67 E HA -0.181 4.157 4.350 -0.020 0.000 0.194 67 E C 2.422 179.131 176.600 0.181 0.000 0.994 67 E CA 1.539 58.044 56.400 0.174 0.000 0.801 67 E CB -0.619 29.125 29.700 0.073 0.000 0.743 67 E HN 0.258 nan 8.360 nan 0.000 0.453 68 G N 0.847 109.719 108.800 0.122 0.000 2.422 68 G HA2 -0.250 3.698 3.960 -0.020 0.000 0.218 68 G HA3 -0.250 3.698 3.960 -0.020 0.000 0.218 68 G C 1.432 176.392 174.900 0.100 0.000 1.146 68 G CA 0.781 45.928 45.100 0.079 0.000 0.769 68 G HN 0.297 nan 8.290 nan 0.000 0.547 69 L N -1.058 120.239 121.223 0.124 0.000 2.446 69 L HA 0.330 4.658 4.340 -0.020 0.000 0.219 69 L C 2.253 179.270 176.870 0.245 0.000 1.116 69 L CA 0.384 55.289 54.840 0.109 0.000 0.844 69 L CB -0.420 41.603 42.059 -0.059 0.000 0.970 69 L HN 0.331 nan 8.230 nan 0.000 0.457 70 Y N 0.202 120.635 120.300 0.221 0.000 2.128 70 Y HA -0.310 4.228 4.550 -0.020 0.000 0.284 70 Y C 2.669 178.639 175.900 0.117 0.000 1.154 70 Y CA 2.094 60.313 58.100 0.198 0.000 1.149 70 Y CB -0.337 38.211 38.460 0.146 0.000 0.976 70 Y HN 0.403 nan 8.280 nan 0.000 0.505 71 S N -0.339 115.488 115.700 0.211 0.000 2.399 71 S HA -0.207 4.251 4.470 -0.020 0.000 0.231 71 S C 1.561 176.167 174.600 0.010 0.000 1.022 71 S CA 1.473 59.729 58.200 0.094 0.000 0.983 71 S CB -0.521 62.757 63.200 0.129 0.000 0.803 71 S HN 0.661 nan 8.310 nan 0.000 0.480 72 E N 1.095 121.313 120.200 0.029 0.000 2.482 72 E HA 0.144 4.482 4.350 -0.020 0.000 0.196 72 E C 1.564 178.167 176.600 0.006 0.000 1.047 72 E CA 0.178 56.585 56.400 0.012 0.000 0.869 72 E CB -0.353 29.357 29.700 0.016 0.000 0.836 72 E HN 0.538 nan 8.360 nan 0.000 0.520 73 L N 1.092 122.310 121.223 -0.007 0.000 2.265 73 L HA -0.168 4.160 4.340 -0.020 0.000 0.215 73 L C 1.604 178.514 176.870 0.066 0.000 1.117 73 L CA 0.740 55.612 54.840 0.055 0.000 0.782 73 L CB -0.183 41.861 42.059 -0.026 0.000 0.914 73 L HN 0.068 nan 8.230 nan 0.000 0.441 74 D N -0.032 120.362 120.400 -0.011 0.000 2.348 74 D HA -0.115 4.512 4.640 -0.020 0.000 0.216 74 D C 1.020 177.322 176.300 0.002 0.000 0.970 74 D CA 0.782 54.783 54.000 0.002 0.000 0.889 74 D CB 0.050 40.837 40.800 -0.020 0.000 0.912 74 D HN 0.374 nan 8.370 nan 0.000 0.524 75 D N 0.157 120.552 120.400 -0.009 0.000 2.349 75 D HA 0.027 4.654 4.640 -0.020 0.000 0.224 75 D C 0.335 176.599 176.300 -0.059 0.000 1.029 75 D CA 0.185 54.168 54.000 -0.029 0.000 0.879 75 D CB 1.103 41.885 40.800 -0.029 0.000 0.906 75 D HN 0.006 nan 8.370 nan 0.000 0.528 76 V N 0.667 120.538 119.914 -0.072 0.000 2.925 76 V HA 0.215 4.323 4.120 -0.020 0.000 0.311 76 V C -1.233 174.728 176.094 -0.222 0.000 1.104 76 V CA -0.871 61.314 62.300 -0.191 0.000 0.954 76 V CB 2.949 34.599 31.823 -0.288 0.000 1.022 76 V HN -0.206 nan 8.190 nan 0.000 0.427 77 D N 2.583 122.806 120.400 -0.295 0.000 2.217 77 D HA 0.479 5.107 4.640 -0.020 0.000 0.248 77 D C -0.315 175.725 176.300 -0.433 0.000 1.008 77 D CA 0.027 53.913 54.000 -0.191 0.000 0.914 77 D CB 1.560 42.304 40.800 -0.094 0.000 1.182 77 D HN 0.401 nan 8.370 nan 0.000 0.451 78 F N -0.250 119.677 119.950 -0.039 0.000 2.735 78 F HA 0.176 4.692 4.527 -0.019 0.000 0.308 78 F C 0.447 176.227 175.800 -0.032 0.000 1.112 78 F CA -0.716 57.261 58.000 -0.037 0.000 1.235 78 F CB 0.126 39.110 39.000 -0.026 0.000 1.027 78 F HN -0.045 nan 8.300 nan 0.000 0.528 79 N N 1.238 119.986 118.700 0.080 0.000 2.359 79 N HA 0.170 4.898 4.740 -0.020 0.000 0.261 79 N C 1.350 176.868 175.510 0.012 0.000 1.267 79 N CA 1.472 54.547 53.050 0.042 0.000 0.864 79 N CB 0.539 39.031 38.487 0.008 0.000 1.063 79 N HN 0.524 nan 8.380 nan 0.000 0.474 80 G N 1.204 110.013 108.800 0.016 0.000 2.212 80 G HA2 -0.329 3.619 3.960 -0.020 0.000 0.266 80 G HA3 -0.329 3.619 3.960 -0.020 0.000 0.266 80 G C 0.106 174.976 174.900 -0.050 0.000 0.978 80 G CA 0.256 45.346 45.100 -0.018 0.000 0.632 80 G HN 0.563 nan 8.290 nan 0.000 0.537 81 K N 0.242 120.635 120.400 -0.011 0.000 2.237 81 K HA 0.555 4.863 4.320 -0.020 0.000 0.270 81 K C 0.384 176.996 176.600 0.019 0.000 1.015 81 K CA -0.246 56.020 56.287 -0.035 0.000 0.949 81 K CB 0.973 33.523 32.500 0.084 0.000 0.976 81 K HN 0.233 nan 8.250 nan 0.000 0.472 82 L N 2.743 123.964 121.223 -0.003 0.000 2.295 82 L HA 0.430 4.758 4.340 -0.020 0.000 0.285 82 L C -0.581 176.456 176.870 0.279 0.000 1.035 82 L CA -1.034 53.929 54.840 0.206 0.000 0.806 82 L CB 1.540 43.847 42.059 0.414 0.000 1.214 82 L HN 0.254 nan 8.230 nan 0.000 0.426 83 V N 2.075 122.137 119.914 0.246 0.000 2.577 83 V HA 0.747 4.855 4.120 -0.020 0.000 0.303 83 V C -0.064 176.038 176.094 0.014 0.000 1.042 83 V CA -0.530 61.829 62.300 0.097 0.000 0.872 83 V CB 1.647 33.436 31.823 -0.057 0.000 0.998 83 V HN 0.884 nan 8.190 nan 0.000 0.423 84 A N 3.902 126.703 122.820 -0.032 0.000 2.350 84 A HA 0.991 5.298 4.320 -0.020 0.000 0.318 84 A C -1.684 175.790 177.584 -0.183 0.000 1.132 84 A CA -0.547 51.509 52.037 0.031 0.000 0.811 84 A CB 1.423 20.479 19.000 0.095 0.000 1.313 84 A HN 0.736 nan 8.150 nan 0.000 0.454 85 Y N -0.587 119.921 120.300 0.347 0.000 2.477 85 Y HA 0.612 5.150 4.550 -0.020 0.000 0.347 85 Y C -0.520 175.427 175.900 0.078 0.000 0.981 85 Y CA -0.644 57.533 58.100 0.129 0.000 1.033 85 Y CB 2.130 40.544 38.460 -0.077 0.000 1.245 85 Y HN 0.763 nan 8.280 nan 0.000 0.455 86 F N -0.476 119.442 119.950 -0.053 0.000 2.613 86 F HA 1.023 5.537 4.527 -0.021 0.000 0.310 86 F C -0.631 175.028 175.800 -0.235 0.000 1.085 86 F CA -1.272 56.515 58.000 -0.355 0.000 0.945 86 F CB 1.787 40.471 39.000 -0.527 0.000 1.298 86 F HN 0.618 nan 8.300 nan 0.000 0.455 87 G N 0.320 108.956 108.800 -0.274 0.000 2.690 87 G HA2 0.578 4.526 3.960 -0.020 0.000 0.293 87 G HA3 0.578 4.526 3.960 -0.020 0.000 0.293 87 G C -1.476 173.311 174.900 -0.188 0.000 1.399 87 G CA -0.637 44.284 45.100 -0.298 0.000 0.890 87 G HN 0.987 nan 8.290 nan 0.000 0.485 88 T N -1.763 112.721 114.554 -0.118 0.000 2.934 88 T HA 0.874 5.212 4.350 -0.020 0.000 0.283 88 T C 0.422 175.017 174.700 -0.174 0.000 1.005 88 T CA -0.041 62.004 62.100 -0.092 0.000 1.041 88 T CB 2.015 70.884 68.868 0.001 0.000 1.042 88 T HN 1.760 nan 8.240 nan 0.000 0.505 89 G N 0.035 108.782 108.800 -0.088 0.000 2.495 89 G HA2 0.471 4.419 3.960 -0.020 0.000 0.294 89 G HA3 0.471 4.419 3.960 -0.020 0.000 0.294 89 G C -2.175 172.858 174.900 0.221 0.000 1.397 89 G CA -0.749 44.325 45.100 -0.043 0.000 0.790 89 G HN 0.795 nan 8.290 nan 0.000 0.486 90 D N -0.185 120.366 120.400 0.252 0.000 2.440 90 D HA 0.225 4.853 4.640 -0.020 0.000 0.252 90 D C 1.351 177.734 176.300 0.137 0.000 1.180 90 D CA -0.549 53.562 54.000 0.185 0.000 0.894 90 D CB 1.441 42.345 40.800 0.173 0.000 1.111 90 D HN 0.495 nan 8.370 nan 0.000 0.544 91 Q N 3.205 122.864 119.800 -0.236 0.000 2.297 91 Q HA -0.084 4.244 4.340 -0.020 0.000 0.204 91 Q C 0.770 176.658 176.000 -0.186 0.000 0.962 91 Q CA 0.563 56.005 55.803 -0.602 0.000 0.879 91 Q CB 0.285 28.371 28.738 -1.087 0.000 0.947 91 Q HN 0.383 nan 8.270 nan 0.000 0.462 92 I N 1.423 121.932 120.570 -0.101 0.000 2.296 92 I HA -0.008 4.150 4.170 -0.020 0.000 0.242 92 I C 2.429 178.490 176.117 -0.093 0.000 1.087 92 I CA 1.497 62.755 61.300 -0.071 0.000 1.393 92 I CB -1.469 36.498 38.000 -0.054 0.000 1.093 92 I HN 0.354 nan 8.210 nan 0.000 0.421 93 G N -0.753 107.987 108.800 -0.101 0.000 2.511 93 G HA2 -0.188 3.760 3.960 -0.020 0.000 0.217 93 G HA3 -0.188 3.760 3.960 -0.020 0.000 0.217 93 G C 0.420 174.887 174.900 -0.722 0.000 1.133 93 G CA 0.343 45.238 45.100 -0.341 0.000 0.792 93 G HN 0.392 nan 8.290 nan 0.000 0.539 94 Y N -0.445 119.857 120.300 0.004 0.000 2.501 94 Y HA 0.537 5.077 4.550 -0.018 0.000 0.331 94 Y C 1.388 177.341 175.900 0.088 0.000 0.950 94 Y CA -0.670 57.451 58.100 0.034 0.000 1.120 94 Y CB 0.647 39.115 38.460 0.013 0.000 1.154 94 Y HN 0.113 nan 8.280 nan 0.000 0.630 95 A N -0.602 122.286 122.820 0.114 0.000 2.066 95 A HA -0.103 4.205 4.320 -0.020 0.000 0.218 95 A C 1.604 179.331 177.584 0.237 0.000 1.157 95 A CA 1.636 53.768 52.037 0.159 0.000 0.670 95 A CB -0.046 18.999 19.000 0.075 0.000 0.804 95 A HN 0.429 nan 8.150 nan 0.000 0.453 96 D N -0.572 119.936 120.400 0.180 0.000 2.349 96 D HA 0.011 4.639 4.640 -0.020 0.000 0.215 96 D C -0.021 176.393 176.300 0.189 0.000 1.016 96 D CA 0.631 54.733 54.000 0.170 0.000 0.870 96 D CB -0.087 40.777 40.800 0.108 0.000 0.917 96 D HN 0.557 nan 8.370 nan 0.000 0.524 97 N N -0.338 118.492 118.700 0.216 0.000 2.466 97 N HA 0.063 4.791 4.740 -0.020 0.000 0.272 97 N C -0.720 174.875 175.510 0.141 0.000 1.455 97 N CA -0.382 52.760 53.050 0.153 0.000 0.875 97 N CB 0.534 39.091 38.487 0.116 0.000 1.372 97 N HN -0.092 nan 8.380 nan 0.000 0.492 98 F N 2.786 122.746 119.950 0.016 0.000 2.502 98 F HA 0.098 4.616 4.527 -0.015 0.000 0.371 98 F C 0.763 176.420 175.800 -0.238 0.000 1.083 98 F CA 0.240 58.173 58.000 -0.113 0.000 1.174 98 F CB 0.257 39.169 39.000 -0.148 0.000 1.096 98 F HN 0.195 nan 8.300 nan 0.000 0.545 99 Q N 3.114 122.471 119.800 -0.738 0.000 2.494 99 Q HA -0.287 4.041 4.340 -0.020 0.000 0.266 99 Q C 0.854 176.604 176.000 -0.417 0.000 1.053 99 Q CA 1.136 56.484 55.803 -0.758 0.000 1.029 99 Q CB -1.826 26.191 28.738 -1.202 0.000 1.423 99 Q HN 0.763 nan 8.270 nan 0.000 0.516 100 D N 0.118 120.363 120.400 -0.258 0.000 2.149 100 D HA -0.112 4.516 4.640 -0.020 0.000 0.198 100 D C 1.783 177.962 176.300 -0.202 0.000 0.990 100 D CA 1.677 55.575 54.000 -0.170 0.000 0.839 100 D CB -0.086 40.652 40.800 -0.104 0.000 0.948 100 D HN 0.543 nan 8.370 nan 0.000 0.460 101 A N 1.119 123.803 122.820 -0.226 0.000 1.883 101 A HA -0.193 4.115 4.320 -0.020 0.000 0.217 101 A C 2.340 179.758 177.584 -0.276 0.000 1.186 101 A CA 1.849 53.751 52.037 -0.224 0.000 0.624 101 A CB -0.980 17.904 19.000 -0.193 0.000 0.822 101 A HN 0.453 nan 8.150 nan 0.000 0.444 102 I N -2.301 118.082 120.570 -0.312 0.000 2.394 102 I HA -0.011 4.147 4.170 -0.020 0.000 0.251 102 I C 2.210 178.087 176.117 -0.399 0.000 1.136 102 I CA 1.376 62.475 61.300 -0.335 0.000 1.425 102 I CB -1.002 36.819 38.000 -0.298 0.000 1.079 102 I HN 0.161 nan 8.210 nan 0.000 0.425 103 G N 2.142 110.761 108.800 -0.302 0.000 2.418 103 G HA2 -0.143 3.805 3.960 -0.020 0.000 0.217 103 G HA3 -0.143 3.805 3.960 -0.020 0.000 0.217 103 G C 1.680 176.447 174.900 -0.222 0.000 1.158 103 G CA 1.087 46.039 45.100 -0.245 0.000 0.771 103 G HN 0.465 nan 8.290 nan 0.000 0.545 104 I N 0.282 120.736 120.570 -0.194 0.000 2.252 104 I HA -0.109 4.049 4.170 -0.020 0.000 0.245 104 I C 2.690 178.755 176.117 -0.086 0.000 1.102 104 I CA 0.652 61.869 61.300 -0.138 0.000 1.385 104 I CB -0.168 37.724 38.000 -0.180 0.000 1.064 104 I HN 0.122 nan 8.210 nan 0.000 0.414 105 L N 0.073 121.189 121.223 -0.178 0.000 2.056 105 L HA -0.186 4.142 4.340 -0.020 0.000 0.207 105 L C 2.692 179.438 176.870 -0.206 0.000 1.078 105 L CA 1.204 55.946 54.840 -0.163 0.000 0.749 105 L CB -0.625 41.234 42.059 -0.334 0.000 0.901 105 L HN 0.280 nan 8.230 nan 0.000 0.433 106 E N 0.500 120.409 120.200 -0.485 0.000 2.106 106 E HA -0.269 4.069 4.350 -0.020 0.000 0.192 106 E C 1.964 178.410 176.600 -0.258 0.000 0.984 106 E CA 1.267 57.300 56.400 -0.611 0.000 0.806 106 E CB 0.209 29.255 29.700 -1.090 0.000 0.750 106 E HN 0.376 nan 8.360 nan 0.000 0.458 107 E N 1.248 121.335 120.200 -0.189 0.000 2.070 107 E HA -0.227 4.111 4.350 -0.020 0.000 0.197 107 E C 2.000 178.558 176.600 -0.071 0.000 1.004 107 E CA 1.967 58.313 56.400 -0.091 0.000 0.805 107 E CB -0.161 29.508 29.700 -0.051 0.000 0.744 107 E HN 0.023 nan 8.360 nan 0.000 0.451 108 K N 0.081 120.440 120.400 -0.068 0.000 2.001 108 K HA 0.014 4.322 4.320 -0.020 0.000 0.208 108 K C 2.100 178.580 176.600 -0.201 0.000 1.048 108 K CA 1.621 57.838 56.287 -0.116 0.000 0.932 108 K CB -0.421 31.968 32.500 -0.185 0.000 0.715 108 K HN 0.233 nan 8.250 nan 0.000 0.437 109 I N 0.902 121.305 120.570 -0.279 0.000 2.315 109 I HA -0.260 3.898 4.170 -0.020 0.000 0.248 109 I C 2.119 178.051 176.117 -0.309 0.000 1.117 109 I CA 1.440 62.428 61.300 -0.521 0.000 1.404 109 I CB -0.329 37.343 38.000 -0.546 0.000 1.071 109 I HN 0.300 nan 8.210 nan 0.000 0.419 110 S N 0.193 115.813 115.700 -0.134 0.000 2.406 110 S HA -0.243 4.215 4.470 -0.020 0.000 0.228 110 S C 1.970 176.555 174.600 -0.026 0.000 1.020 110 S CA 0.790 58.964 58.200 -0.043 0.000 0.965 110 S CB -0.489 62.709 63.200 -0.003 0.000 0.798 110 S HN 0.548 nan 8.310 nan 0.000 0.488 111 Q N 1.430 121.204 119.800 -0.043 0.000 2.226 111 Q HA -0.065 4.263 4.340 -0.020 0.000 0.204 111 Q C 1.384 177.383 176.000 -0.001 0.000 0.975 111 Q CA 0.887 56.679 55.803 -0.018 0.000 0.866 111 Q CB -0.065 28.658 28.738 -0.024 0.000 0.915 111 Q HN 0.519 nan 8.270 nan 0.000 0.440 112 R N -0.898 119.597 120.500 -0.009 0.000 2.356 112 R HA 0.140 4.468 4.340 -0.020 0.000 0.234 112 R C 0.804 177.193 176.300 0.149 0.000 0.929 112 R CA 0.640 56.792 56.100 0.086 0.000 1.084 112 R CB 0.708 31.118 30.300 0.184 0.000 1.105 112 R HN 0.467 nan 8.270 nan 0.000 0.515 113 G N 0.221 109.072 108.800 0.085 0.000 2.179 113 G HA2 -0.220 3.728 3.960 -0.020 0.000 0.220 113 G HA3 -0.220 3.728 3.960 -0.020 0.000 0.220 113 G C 0.433 175.401 174.900 0.113 0.000 0.990 113 G CA -0.306 44.853 45.100 0.099 0.000 0.646 113 G HN 0.512 nan 8.290 nan 0.000 0.517 114 G N 0.289 109.145 108.800 0.094 0.000 2.380 114 G HA2 0.487 4.435 3.960 -0.020 0.000 0.262 114 G HA3 0.487 4.435 3.960 -0.020 0.000 0.262 114 G C -0.018 174.935 174.900 0.088 0.000 1.243 114 G CA 0.355 45.512 45.100 0.095 0.000 0.865 114 G HN 0.548 nan 8.290 nan 0.000 0.513 115 K N 1.956 122.423 120.400 0.112 0.000 2.227 115 K HA 0.323 4.630 4.320 -0.020 0.000 0.280 115 K C -0.023 176.676 176.600 0.165 0.000 1.041 115 K CA -0.439 55.928 56.287 0.132 0.000 0.905 115 K CB 0.619 33.196 32.500 0.128 0.000 1.068 115 K HN 0.351 nan 8.250 nan 0.000 0.470 116 T N 3.661 118.324 114.554 0.182 0.000 2.851 116 T HA 0.243 4.581 4.350 -0.020 0.000 0.298 116 T C -0.321 174.465 174.700 0.143 0.000 0.977 116 T CA -0.581 61.617 62.100 0.164 0.000 1.126 116 T CB 0.678 69.600 68.868 0.090 0.000 0.916 116 T HN 0.488 nan 8.240 nan 0.000 0.529 117 V N 0.114 120.074 119.914 0.077 0.000 3.001 117 V HA 0.987 5.095 4.120 -0.020 0.000 0.314 117 V C 0.659 176.734 176.094 -0.032 0.000 1.099 117 V CA -0.387 61.940 62.300 0.045 0.000 0.989 117 V CB 1.229 33.051 31.823 -0.002 0.000 1.040 117 V HN 1.088 nan 8.190 nan 0.000 0.434 118 G N 0.328 109.158 108.800 0.050 0.000 2.164 118 G HA2 -0.213 3.735 3.960 -0.020 0.000 0.212 118 G HA3 -0.213 3.735 3.960 -0.020 0.000 0.212 118 G C -0.361 174.836 174.900 0.495 0.000 1.031 118 G CA 0.124 45.344 45.100 0.199 0.000 0.730 118 G HN 1.162 nan 8.290 nan 0.000 0.501 119 Y N -0.788 119.743 120.300 0.384 0.000 2.683 119 Y HA 0.395 4.933 4.550 -0.021 0.000 0.340 119 Y C 1.001 177.208 175.900 0.511 0.000 1.245 119 Y CA 0.348 58.676 58.100 0.379 0.000 1.485 119 Y CB 0.563 39.159 38.460 0.226 0.000 1.328 119 Y HN 0.331 nan 8.280 nan 0.000 0.603 120 W N 2.952 124.479 121.300 0.378 0.000 2.883 120 W HA 0.352 5.000 4.660 -0.021 0.000 0.335 120 W C -0.659 176.022 176.519 0.269 0.000 1.083 120 W CA -1.069 56.463 57.345 0.311 0.000 1.233 120 W CB 2.100 31.696 29.460 0.227 0.000 1.412 120 W HN 0.477 nan 8.180 nan 0.000 0.490 121 S N 1.525 117.042 115.700 -0.306 0.000 2.562 121 S HA -0.002 4.456 4.470 -0.020 0.000 0.281 121 S C 1.378 175.961 174.600 -0.028 0.000 1.333 121 S CA 0.815 58.893 58.200 -0.204 0.000 1.052 121 S CB 1.111 64.140 63.200 -0.285 0.000 0.884 121 S HN 0.519 nan 8.310 nan 0.000 0.506 122 T N 0.899 115.431 114.554 -0.038 0.000 3.148 122 T HA 0.124 4.462 4.350 -0.020 0.000 0.253 122 T C -0.003 174.945 174.700 0.415 0.000 1.134 122 T CA -0.270 61.886 62.100 0.093 0.000 1.051 122 T CB -0.421 68.363 68.868 -0.140 0.000 0.959 122 T HN 0.528 nan 8.240 nan 0.000 0.525 123 D N 2.032 122.564 120.400 0.221 0.000 2.493 123 D HA 0.389 5.017 4.640 -0.020 0.000 0.240 123 D C 1.493 177.915 176.300 0.203 0.000 1.142 123 D CA 1.589 55.683 54.000 0.157 0.000 0.872 123 D CB 0.263 41.079 40.800 0.028 0.000 1.173 123 D HN 0.459 nan 8.370 nan 0.000 0.467 124 G N 1.574 110.441 108.800 0.112 0.000 2.157 124 G HA2 -0.259 3.689 3.960 -0.020 0.000 0.248 124 G HA3 -0.259 3.689 3.960 -0.020 0.000 0.248 124 G C -0.257 174.540 174.900 -0.172 0.000 0.979 124 G CA -0.143 44.925 45.100 -0.052 0.000 0.650 124 G HN 0.457 nan 8.290 nan 0.000 0.529 125 Y N 0.160 120.607 120.300 0.245 0.000 2.409 125 Y HA 0.596 5.131 4.550 -0.024 0.000 0.339 125 Y C -0.075 175.991 175.900 0.277 0.000 1.033 125 Y CA -1.075 57.205 58.100 0.300 0.000 1.094 125 Y CB 1.906 40.700 38.460 0.557 0.000 1.210 125 Y HN 0.072 nan 8.280 nan 0.000 0.456 126 D N 3.703 124.284 120.400 0.303 0.000 2.460 126 D HA 0.398 5.026 4.640 -0.020 0.000 0.232 126 D C -1.380 175.047 176.300 0.212 0.000 1.079 126 D CA -0.291 53.806 54.000 0.162 0.000 0.864 126 D CB 0.033 40.860 40.800 0.045 0.000 1.048 126 D HN 0.318 nan 8.370 nan 0.000 0.523 127 F N 1.681 121.640 119.950 0.014 0.000 2.711 127 F HA 0.528 5.050 4.527 -0.009 0.000 0.313 127 F C 0.070 175.901 175.800 0.053 0.000 1.141 127 F CA -0.981 57.027 58.000 0.015 0.000 0.941 127 F CB 0.636 39.678 39.000 0.070 0.000 1.349 127 F HN -0.056 nan 8.300 nan 0.000 0.464 128 N N -0.214 118.539 118.700 0.089 0.000 2.428 128 N HA 0.132 4.860 4.740 -0.020 0.000 0.181 128 N C -0.792 174.748 175.510 0.051 0.000 1.028 128 N CA 0.865 53.901 53.050 -0.025 0.000 0.877 128 N CB 0.046 38.554 38.487 0.036 0.000 1.064 128 N HN 0.743 nan 8.380 nan 0.000 0.434 129 D N -1.353 119.252 120.400 0.342 0.000 2.609 129 D HA 0.438 5.066 4.640 -0.020 0.000 0.239 129 D C -1.642 174.942 176.300 0.475 0.000 1.229 129 D CA -0.397 53.819 54.000 0.360 0.000 0.808 129 D CB 1.912 42.818 40.800 0.176 0.000 1.448 129 D HN -0.085 nan 8.370 nan 0.000 0.433 130 S N 0.784 116.696 115.700 0.354 0.000 2.563 130 S HA 0.262 4.720 4.470 -0.020 0.000 0.279 130 S C -0.090 174.585 174.600 0.125 0.000 1.155 130 S CA -0.620 57.712 58.200 0.220 0.000 0.928 130 S CB 1.080 64.424 63.200 0.240 0.000 1.107 130 S HN 0.405 nan 8.310 nan 0.000 0.462 131 K N 2.421 122.845 120.400 0.040 0.000 2.504 131 K HA 0.070 4.378 4.320 -0.020 0.000 0.195 131 K C 1.619 178.207 176.600 -0.020 0.000 1.036 131 K CA 0.928 57.215 56.287 0.001 0.000 0.984 131 K CB -0.070 32.407 32.500 -0.038 0.000 0.788 131 K HN 0.589 nan 8.250 nan 0.000 0.488 132 A N 0.977 123.791 122.820 -0.011 0.000 2.238 132 A HA 0.086 4.394 4.320 -0.020 0.000 0.208 132 A C 0.739 178.400 177.584 0.128 0.000 1.177 132 A CA -0.005 52.033 52.037 0.003 0.000 0.804 132 A CB -0.129 18.830 19.000 -0.068 0.000 0.823 132 A HN 0.133 nan 8.150 nan 0.000 0.482 133 L N 1.302 122.599 121.223 0.124 0.000 2.455 133 L HA 0.198 4.526 4.340 -0.020 0.000 0.272 133 L C 0.106 177.018 176.870 0.071 0.000 1.174 133 L CA -0.002 54.889 54.840 0.084 0.000 0.869 133 L CB 0.372 42.478 42.059 0.077 0.000 1.130 133 L HN 0.223 nan 8.230 nan 0.000 0.474 134 R N 3.779 124.326 120.500 0.078 0.000 2.575 134 R HA 0.188 4.516 4.340 -0.020 0.000 0.292 134 R C -0.569 175.733 176.300 0.003 0.000 1.246 134 R CA -0.825 55.319 56.100 0.074 0.000 0.973 134 R CB 1.096 31.518 30.300 0.205 0.000 1.187 134 R HN 0.602 nan 8.270 nan 0.000 0.478 135 N N 1.347 120.035 118.700 -0.020 0.000 2.721 135 N HA -0.219 4.509 4.740 -0.020 0.000 0.249 135 N C 0.815 176.293 175.510 -0.054 0.000 1.072 135 N CA 1.726 54.748 53.050 -0.047 0.000 0.710 135 N CB -1.036 37.404 38.487 -0.079 0.000 0.993 135 N HN 1.069 nan 8.380 nan 0.000 0.547 136 G N -2.042 106.731 108.800 -0.046 0.000 2.176 136 G HA2 -0.342 3.606 3.960 -0.020 0.000 0.253 136 G HA3 -0.342 3.606 3.960 -0.020 0.000 0.253 136 G C -0.017 174.826 174.900 -0.094 0.000 0.979 136 G CA 0.751 45.811 45.100 -0.066 0.000 0.641 136 G HN 0.562 nan 8.290 nan 0.000 0.530 137 K N -0.623 119.739 120.400 -0.063 0.000 2.281 137 K HA 0.680 4.988 4.320 -0.020 0.000 0.242 137 K C -0.437 176.166 176.600 0.005 0.000 0.971 137 K CA -1.078 55.190 56.287 -0.033 0.000 0.834 137 K CB 1.259 33.813 32.500 0.091 0.000 1.181 137 K HN -0.038 nan 8.250 nan 0.000 0.435 138 F N 0.771 120.811 119.950 0.150 0.000 2.459 138 F HA -0.026 4.488 4.527 -0.022 0.000 0.346 138 F C 1.701 177.607 175.800 0.176 0.000 1.128 138 F CA -0.302 57.747 58.000 0.083 0.000 1.268 138 F CB 0.618 39.612 39.000 -0.009 0.000 1.161 138 F HN 0.261 nan 8.300 nan 0.000 0.583 139 V N 2.109 122.183 119.914 0.267 0.000 2.720 139 V HA 0.088 4.196 4.120 -0.020 0.000 0.256 139 V C 0.903 176.983 176.094 -0.024 0.000 1.082 139 V CA 1.979 64.307 62.300 0.047 0.000 1.101 139 V CB -0.704 31.032 31.823 -0.146 0.000 0.693 139 V HN 0.877 nan 8.190 nan 0.000 0.479 140 G N -1.402 107.448 108.800 0.084 0.000 2.706 140 G HA2 0.442 4.390 3.960 -0.020 0.000 0.307 140 G HA3 0.442 4.390 3.960 -0.020 0.000 0.307 140 G C -1.652 173.122 174.900 -0.211 0.000 1.307 140 G CA -0.542 44.611 45.100 0.089 0.000 0.790 140 G HN 0.077 nan 8.290 nan 0.000 0.503 141 L N 1.387 122.106 121.223 -0.839 0.000 2.477 141 L HA 0.618 4.946 4.340 -0.020 0.000 0.272 141 L C 0.697 177.057 176.870 -0.850 0.000 1.157 141 L CA -0.192 53.818 54.840 -1.383 0.000 0.889 141 L CB 0.287 40.929 42.059 -2.361 0.000 1.158 141 L HN 0.810 nan 8.230 nan 0.000 0.473 142 A N 6.805 129.178 122.820 -0.745 0.000 2.249 142 A HA 0.632 4.940 4.320 -0.020 0.000 0.314 142 A C -0.899 176.558 177.584 -0.212 0.000 1.290 142 A CA -0.642 50.999 52.037 -0.660 0.000 0.893 142 A CB 0.114 18.349 19.000 -1.275 0.000 1.165 142 A HN 0.583 nan 8.150 nan 0.000 0.530 143 L N 1.953 123.071 121.223 -0.174 0.000 2.334 143 L HA 0.580 4.908 4.340 -0.020 0.000 0.272 143 L C -0.363 176.569 176.870 0.103 0.000 1.020 143 L CA -0.235 54.601 54.840 -0.006 0.000 0.812 143 L CB 1.586 43.609 42.059 -0.059 0.000 1.264 143 L HN 0.697 nan 8.230 nan 0.000 0.439 144 D N 1.182 121.672 120.400 0.150 0.000 2.375 144 D HA 0.156 4.784 4.640 -0.020 0.000 0.259 144 D C 0.541 176.885 176.300 0.073 0.000 1.235 144 D CA -0.189 53.903 54.000 0.152 0.000 0.924 144 D CB 1.203 42.126 40.800 0.204 0.000 1.143 144 D HN 0.410 nan 8.370 nan 0.000 0.529 145 E N 1.383 121.614 120.200 0.051 0.000 2.358 145 E HA -0.070 4.268 4.350 -0.020 0.000 0.195 145 E C 0.513 177.133 176.600 0.034 0.000 1.010 145 E CA 0.586 57.007 56.400 0.035 0.000 0.856 145 E CB 0.577 30.298 29.700 0.034 0.000 0.795 145 E HN 0.528 nan 8.360 nan 0.000 0.504 146 D N 0.382 120.805 120.400 0.038 0.000 2.183 146 D HA -0.024 4.604 4.640 -0.020 0.000 0.205 146 D C 1.290 177.605 176.300 0.025 0.000 0.962 146 D CA 0.703 54.723 54.000 0.033 0.000 0.849 146 D CB 0.119 40.941 40.800 0.036 0.000 0.978 146 D HN 0.142 nan 8.370 nan 0.000 0.488 147 N N -0.231 118.482 118.700 0.022 0.000 2.297 147 N HA 0.059 4.787 4.740 -0.020 0.000 0.208 147 N C 0.211 175.721 175.510 0.001 0.000 1.176 147 N CA 0.149 53.203 53.050 0.006 0.000 0.882 147 N CB 0.967 39.449 38.487 -0.008 0.000 1.134 147 N HN 0.153 nan 8.380 nan 0.000 0.489 148 Q N 0.477 120.283 119.800 0.010 0.000 2.227 148 Q HA 0.196 4.524 4.340 -0.020 0.000 0.332 148 Q C 0.628 176.633 176.000 0.009 0.000 0.878 148 Q CA -0.137 55.666 55.803 0.000 0.000 1.120 148 Q CB 0.787 29.516 28.738 -0.015 0.000 1.315 148 Q HN 0.168 nan 8.270 nan 0.000 0.414 149 S N 0.298 116.004 115.700 0.011 0.000 2.419 149 S HA -0.199 4.259 4.470 -0.020 0.000 0.233 149 S C 1.470 176.073 174.600 0.005 0.000 1.016 149 S CA 1.609 59.815 58.200 0.010 0.000 0.974 149 S CB -0.160 63.047 63.200 0.012 0.000 0.786 149 S HN 0.586 nan 8.310 nan 0.000 0.492 150 D N 1.485 121.887 120.400 0.003 0.000 2.348 150 D HA -0.048 4.580 4.640 -0.020 0.000 0.216 150 D C 1.751 178.054 176.300 0.004 0.000 0.970 150 D CA 0.503 54.504 54.000 0.002 0.000 0.889 150 D CB -0.251 40.549 40.800 0.000 0.000 0.912 150 D HN 0.475 nan 8.370 nan 0.000 0.524 151 L N 0.331 121.557 121.223 0.004 0.000 2.529 151 L HA 0.040 4.367 4.340 -0.020 0.000 0.223 151 L C 2.291 179.173 176.870 0.020 0.000 1.113 151 L CA 0.272 55.120 54.840 0.014 0.000 0.861 151 L CB -0.173 41.889 42.059 0.005 0.000 1.012 151 L HN -0.051 nan 8.230 nan 0.000 0.461 152 T N -0.345 114.211 114.554 0.004 0.000 2.684 152 T HA -0.188 4.150 4.350 -0.020 0.000 0.267 152 T C 1.449 176.132 174.700 -0.028 0.000 1.036 152 T CA 1.585 63.675 62.100 -0.017 0.000 1.148 152 T CB -0.120 68.734 68.868 -0.023 0.000 0.863 152 T HN 0.329 nan 8.240 nan 0.000 0.436 153 D N 0.695 121.085 120.400 -0.016 0.000 2.117 153 D HA -0.103 4.524 4.640 -0.020 0.000 0.197 153 D C 1.988 178.286 176.300 -0.002 0.000 0.987 153 D CA 1.256 55.244 54.000 -0.019 0.000 0.829 153 D CB -0.392 40.401 40.800 -0.013 0.000 0.961 153 D HN 0.434 nan 8.370 nan 0.000 0.460 154 D N 0.497 120.910 120.400 0.023 0.000 2.144 154 D HA -0.110 4.518 4.640 -0.020 0.000 0.200 154 D C 2.110 178.470 176.300 0.099 0.000 0.978 154 D CA 0.861 54.894 54.000 0.055 0.000 0.833 154 D CB 0.201 41.039 40.800 0.064 0.000 0.961 154 D HN -0.019 nan 8.370 nan 0.000 0.470 155 R N -0.244 120.311 120.500 0.092 0.000 2.073 155 R HA -0.040 4.288 4.340 -0.020 0.000 0.234 155 R C 2.519 178.791 176.300 -0.046 0.000 1.134 155 R CA 1.311 57.469 56.100 0.098 0.000 0.952 155 R CB -0.311 30.003 30.300 0.023 0.000 0.850 155 R HN 0.327 nan 8.270 nan 0.000 0.433 156 I N 0.740 121.267 120.570 -0.071 0.000 2.179 156 I HA -0.300 3.858 4.170 -0.020 0.000 0.242 156 I C 2.564 178.685 176.117 0.007 0.000 1.088 156 I CA 1.263 62.529 61.300 -0.058 0.000 1.357 156 I CB -0.251 37.693 38.000 -0.095 0.000 1.051 156 I HN 0.151 nan 8.210 nan 0.000 0.409 157 K N 0.864 121.265 120.400 0.003 0.000 2.032 157 K HA -0.193 4.115 4.320 -0.020 0.000 0.209 157 K C 2.249 178.870 176.600 0.035 0.000 1.048 157 K CA 2.062 58.345 56.287 -0.006 0.000 0.927 157 K CB -0.015 32.488 32.500 0.004 0.000 0.712 157 K HN 0.169 nan 8.250 nan 0.000 0.441 158 S N -0.012 115.767 115.700 0.133 0.000 2.368 158 S HA -0.157 4.301 4.470 -0.020 0.000 0.224 158 S C 1.336 176.107 174.600 0.285 0.000 1.029 158 S CA 1.219 59.557 58.200 0.229 0.000 0.988 158 S CB -0.437 62.998 63.200 0.392 0.000 0.838 158 S HN 0.526 nan 8.310 nan 0.000 0.462 159 W N 2.336 123.650 121.300 0.024 0.000 2.381 159 W HA -0.072 4.577 4.660 -0.019 0.000 0.301 159 W C 2.007 178.471 176.519 -0.093 0.000 1.205 159 W CA 0.657 57.969 57.345 -0.055 0.000 1.285 159 W CB -0.638 28.574 29.460 -0.414 0.000 1.133 159 W HN 0.006 nan 8.180 nan 0.000 0.521 160 V N 1.052 120.877 119.914 -0.148 0.000 2.427 160 V HA -0.251 3.856 4.120 -0.020 0.000 0.248 160 V C 2.481 178.301 176.094 -0.456 0.000 1.051 160 V CA 1.994 63.996 62.300 -0.496 0.000 1.048 160 V CB -1.592 29.871 31.823 -0.601 0.000 0.666 160 V HN 0.260 nan 8.190 nan 0.000 0.456 161 A N -0.616 122.058 122.820 -0.243 0.000 1.877 161 A HA -0.317 3.991 4.320 -0.020 0.000 0.216 161 A C 2.268 179.778 177.584 -0.123 0.000 1.186 161 A CA 2.186 54.129 52.037 -0.157 0.000 0.620 161 A CB -0.574 18.387 19.000 -0.065 0.000 0.822 161 A HN 0.595 nan 8.150 nan 0.000 0.443 162 Q N -0.531 119.216 119.800 -0.089 0.000 2.050 162 Q HA -0.152 4.176 4.340 -0.020 0.000 0.202 162 Q C 2.111 177.993 176.000 -0.197 0.000 0.980 162 Q CA 1.581 57.346 55.803 -0.064 0.000 0.840 162 Q CB -0.228 28.552 28.738 0.070 0.000 0.898 162 Q HN 0.661 nan 8.270 nan 0.000 0.424 163 L N 0.623 121.597 121.223 -0.415 0.000 2.046 163 L HA -0.207 4.121 4.340 -0.020 0.000 0.208 163 L C 2.709 179.369 176.870 -0.350 0.000 1.077 163 L CA 1.507 55.987 54.840 -0.601 0.000 0.747 163 L CB -0.334 41.191 42.059 -0.889 0.000 0.896 163 L HN 0.291 nan 8.230 nan 0.000 0.432 164 K N -0.637 119.693 120.400 -0.116 0.000 2.063 164 K HA -0.187 4.121 4.320 -0.020 0.000 0.208 164 K C 2.120 178.758 176.600 0.064 0.000 1.048 164 K CA 1.843 58.199 56.287 0.115 0.000 0.928 164 K CB 0.060 32.584 32.500 0.039 0.000 0.713 164 K HN 0.207 nan 8.250 nan 0.000 0.442 165 S N 0.817 116.511 115.700 -0.011 0.000 2.368 165 S HA -0.121 4.337 4.470 -0.020 0.000 0.224 165 S C 1.589 176.209 174.600 0.034 0.000 1.029 165 S CA 1.276 59.486 58.200 0.016 0.000 0.988 165 S CB -0.160 63.042 63.200 0.003 0.000 0.838 165 S HN 0.386 nan 8.310 nan 0.000 0.462 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