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 2fg8_1_F DATA FIRST_RESID 5 DATA SEQUENCE SSQIRQNYST DVEAAVNSLV NLYLQASYTY LSLGFYFDRD DVALEGVSHF DATA SEQUENCE FRELAEEKRE GYERLLKMQN QRGGRALFQD IKKPAEDEWG KTPDAMKAAM DATA SEQUENCE ALEKKLNQAL LDLHALGSAR TDPHLCDFLE THFLDEEVKL IKKMGDHLTN DATA SEQUENCE LHRLGGPEAG LGEYLFERLT LKHD 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.596 174.600 -0.006 0.000 1.055 5 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 5 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 6 S N 2.709 118.404 115.700 -0.009 0.000 2.817 6 S HA -0.061 4.410 4.470 0.001 0.000 0.333 6 S C 1.376 175.962 174.600 -0.022 0.000 1.227 6 S CA 0.764 58.953 58.200 -0.019 0.000 1.027 6 S CB 0.474 63.656 63.200 -0.030 0.000 0.732 6 S HN 0.688 nan 8.310 nan 0.000 0.499 7 Q N 4.131 123.917 119.800 -0.024 0.000 2.508 7 Q HA -0.102 4.239 4.340 0.001 0.000 0.214 7 Q C 1.403 177.384 176.000 -0.032 0.000 0.979 7 Q CA 1.712 57.501 55.803 -0.023 0.000 0.911 7 Q CB -0.569 28.157 28.738 -0.021 0.000 0.969 7 Q HN 0.974 nan 8.270 nan 0.000 0.504 8 I N -3.375 117.169 120.570 -0.044 0.000 4.288 8 I HA 0.282 4.453 4.170 0.001 0.000 0.331 8 I C 0.811 176.885 176.117 -0.071 0.000 1.322 8 I CA -0.817 60.447 61.300 -0.060 0.000 1.149 8 I CB 0.268 38.221 38.000 -0.077 0.000 1.112 8 I HN -0.094 nan 8.210 nan 0.000 0.403 9 R N 2.981 123.447 120.500 -0.056 0.000 2.623 9 R HA 0.162 4.503 4.340 0.001 0.000 0.271 9 R C -0.434 175.855 176.300 -0.019 0.000 1.043 9 R CA 0.510 56.585 56.100 -0.041 0.000 1.083 9 R CB 0.402 30.703 30.300 0.003 0.000 0.974 9 R HN 0.561 nan 8.270 nan 0.000 0.436 10 Q N 3.540 123.337 119.800 -0.006 0.000 2.443 10 Q HA 0.039 4.380 4.340 0.001 0.000 0.241 10 Q C -1.284 174.734 176.000 0.030 0.000 0.880 10 Q CA -0.410 55.395 55.803 0.003 0.000 0.974 10 Q CB 0.856 29.581 28.738 -0.023 0.000 1.482 10 Q HN 0.856 nan 8.270 nan 0.000 0.448 11 N N 2.437 121.162 118.700 0.043 0.000 2.754 11 N HA -0.258 4.483 4.740 0.001 0.000 0.248 11 N C -2.194 173.381 175.510 0.108 0.000 1.093 11 N CA 1.094 54.173 53.050 0.049 0.000 0.699 11 N CB -1.000 37.508 38.487 0.035 0.000 1.016 11 N HN 0.591 nan 8.380 nan 0.000 0.552 12 Y N 0.895 121.166 120.300 -0.047 0.000 2.686 12 Y HA 0.430 4.981 4.550 0.002 0.000 0.331 12 Y C 0.199 176.073 175.900 -0.044 0.000 0.996 12 Y CA -0.631 57.438 58.100 -0.052 0.000 1.293 12 Y CB 0.066 38.484 38.460 -0.070 0.000 1.092 12 Y HN 0.268 nan 8.280 nan 0.000 0.524 13 S N 1.668 117.207 115.700 -0.267 0.000 2.558 13 S HA -0.097 4.373 4.470 0.001 0.000 0.287 13 S C 1.443 175.865 174.600 -0.296 0.000 1.321 13 S CA 0.412 58.475 58.200 -0.229 0.000 1.048 13 S CB 1.250 64.341 63.200 -0.182 0.000 0.844 13 S HN 0.771 nan 8.310 nan 0.000 0.512 14 T N 0.993 115.449 114.554 -0.163 0.000 2.929 14 T HA -0.102 4.249 4.350 0.001 0.000 0.271 14 T C 0.999 175.607 174.700 -0.153 0.000 1.085 14 T CA 1.812 63.834 62.100 -0.130 0.000 1.125 14 T CB -0.705 68.119 68.868 -0.073 0.000 0.874 14 T HN 0.696 nan 8.240 nan 0.000 0.494 15 D N 0.493 120.796 120.400 -0.161 0.000 2.120 15 D HA -0.043 4.597 4.640 0.001 0.000 0.202 15 D C 2.321 178.516 176.300 -0.175 0.000 0.972 15 D CA 1.503 55.420 54.000 -0.138 0.000 0.837 15 D CB -0.565 40.172 40.800 -0.105 0.000 0.989 15 D HN 0.459 nan 8.370 nan 0.000 0.469 16 V N -0.143 119.610 119.914 -0.268 0.000 2.515 16 V HA -0.150 3.971 4.120 0.001 0.000 0.250 16 V C 2.065 177.990 176.094 -0.280 0.000 1.058 16 V CA 1.936 64.076 62.300 -0.266 0.000 1.064 16 V CB -0.585 31.052 31.823 -0.310 0.000 0.675 16 V HN 0.118 nan 8.190 nan 0.000 0.461 17 E N 1.198 121.140 120.200 -0.429 0.000 2.070 17 E HA -0.259 4.092 4.350 0.001 0.000 0.197 17 E C 2.157 178.709 176.600 -0.081 0.000 1.004 17 E CA 2.003 58.288 56.400 -0.191 0.000 0.805 17 E CB -0.429 29.202 29.700 -0.115 0.000 0.744 17 E HN 0.731 nan 8.360 nan 0.000 0.451 18 A N 0.972 123.734 122.820 -0.097 0.000 1.929 18 A HA 0.023 4.344 4.320 0.001 0.000 0.216 18 A C 2.393 179.947 177.584 -0.051 0.000 1.176 18 A CA 1.552 53.551 52.037 -0.063 0.000 0.628 18 A CB -0.682 18.284 19.000 -0.058 0.000 0.816 18 A HN 0.427 nan 8.150 nan 0.000 0.444 19 A N 0.006 122.789 122.820 -0.061 0.000 1.940 19 A HA -0.045 4.276 4.320 0.001 0.000 0.219 19 A C 2.355 179.928 177.584 -0.020 0.000 1.176 19 A CA 2.211 54.226 52.037 -0.036 0.000 0.631 19 A CB -1.162 17.811 19.000 -0.045 0.000 0.814 19 A HN 1.230 nan 8.150 nan 0.000 0.446 20 V N -1.491 118.407 119.914 -0.026 0.000 2.591 20 V HA -0.139 3.982 4.120 0.001 0.000 0.249 20 V C 1.815 177.902 176.094 -0.012 0.000 1.053 20 V CA 2.233 64.527 62.300 -0.009 0.000 1.068 20 V CB -0.944 30.885 31.823 0.010 0.000 0.689 20 V HN 0.454 nan 8.190 nan 0.000 0.462 21 N N 0.997 119.676 118.700 -0.035 0.000 2.120 21 N HA -0.158 4.583 4.740 0.001 0.000 0.188 21 N C 2.140 177.632 175.510 -0.030 0.000 1.024 21 N CA 1.965 54.972 53.050 -0.072 0.000 0.852 21 N CB -0.347 38.082 38.487 -0.096 0.000 1.003 21 N HN 0.635 nan 8.380 nan 0.000 0.424 22 S N 0.404 116.101 115.700 -0.004 0.000 2.383 22 S HA -0.039 4.432 4.470 0.001 0.000 0.227 22 S C 1.855 176.498 174.600 0.072 0.000 1.026 22 S CA 0.466 58.682 58.200 0.027 0.000 0.981 22 S CB -0.171 63.042 63.200 0.021 0.000 0.818 22 S HN 0.222 nan 8.310 nan 0.000 0.472 23 L N 2.085 123.356 121.223 0.080 0.000 2.156 23 L HA 0.092 4.433 4.340 0.001 0.000 0.208 23 L C 2.366 179.383 176.870 0.245 0.000 1.095 23 L CA 1.668 56.602 54.840 0.157 0.000 0.770 23 L CB -0.546 41.572 42.059 0.099 0.000 0.914 23 L HN 0.372 nan 8.230 nan 0.000 0.439 24 V N -1.984 118.024 119.914 0.157 0.000 2.809 24 V HA -0.163 3.957 4.120 0.001 0.000 0.256 24 V C 2.181 178.402 176.094 0.212 0.000 1.080 24 V CA 1.956 64.387 62.300 0.219 0.000 1.102 24 V CB -1.011 30.897 31.823 0.141 0.000 0.705 24 V HN 0.667 nan 8.190 nan 0.000 0.475 25 N N 0.116 118.904 118.700 0.145 0.000 2.216 25 N HA -0.129 4.611 4.740 0.001 0.000 0.183 25 N C 1.844 177.448 175.510 0.157 0.000 1.017 25 N CA 1.659 54.781 53.050 0.120 0.000 0.861 25 N CB -0.077 38.460 38.487 0.084 0.000 0.986 25 N HN 0.508 nan 8.380 nan 0.000 0.428 26 L N 0.820 122.158 121.223 0.192 0.000 2.017 26 L HA -0.125 4.215 4.340 0.001 0.000 0.208 26 L C 1.849 178.837 176.870 0.196 0.000 1.073 26 L CA 1.620 56.565 54.840 0.176 0.000 0.745 26 L CB -1.131 41.040 42.059 0.187 0.000 0.894 26 L HN 0.149 nan 8.230 nan 0.000 0.432 27 Y N -0.797 119.633 120.300 0.216 0.000 2.224 27 Y HA -0.211 4.339 4.550 0.001 0.000 0.289 27 Y C 2.428 178.547 175.900 0.365 0.000 1.146 27 Y CA 1.472 59.765 58.100 0.321 0.000 1.182 27 Y CB -0.474 38.241 38.460 0.425 0.000 0.983 27 Y HN 0.122 nan 8.280 nan 0.000 0.524 28 L N -0.552 120.889 121.223 0.362 0.000 2.042 28 L HA -0.318 4.023 4.340 0.001 0.000 0.210 28 L C 2.439 179.428 176.870 0.199 0.000 1.076 28 L CA 1.602 56.530 54.840 0.148 0.000 0.749 28 L CB -0.538 41.475 42.059 -0.076 0.000 0.893 28 L HN 0.269 nan 8.230 nan 0.000 0.432 29 Q N -0.810 119.097 119.800 0.179 0.000 2.079 29 Q HA -0.191 4.150 4.340 0.001 0.000 0.200 29 Q C 2.405 178.505 176.000 0.166 0.000 0.974 29 Q CA 1.541 57.456 55.803 0.187 0.000 0.840 29 Q CB -0.196 28.621 28.738 0.131 0.000 0.898 29 Q HN 0.572 nan 8.270 nan 0.000 0.430 30 A N 0.166 123.055 122.820 0.115 0.000 1.865 30 A HA -0.248 4.073 4.320 0.001 0.000 0.217 30 A C 2.175 179.863 177.584 0.174 0.000 1.191 30 A CA 1.884 53.949 52.037 0.045 0.000 0.623 30 A CB -1.021 17.986 19.000 0.012 0.000 0.826 30 A HN 0.340 nan 8.150 nan 0.000 0.444 31 S N -2.052 113.838 115.700 0.317 0.000 2.374 31 S HA -0.213 4.257 4.470 0.001 0.000 0.227 31 S C 1.932 176.757 174.600 0.375 0.000 1.037 31 S CA 1.788 60.220 58.200 0.388 0.000 1.024 31 S CB -0.529 62.939 63.200 0.446 0.000 0.861 31 S HN 0.612 nan 8.310 nan 0.000 0.456 32 Y N 2.054 122.448 120.300 0.158 0.000 2.145 32 Y HA -0.064 4.486 4.550 0.001 0.000 0.286 32 Y C 2.984 178.936 175.900 0.087 0.000 1.145 32 Y CA 1.926 60.099 58.100 0.122 0.000 1.148 32 Y CB -1.448 37.068 38.460 0.093 0.000 0.981 32 Y HN 0.405 nan 8.280 nan 0.000 0.507 33 T N -0.994 113.589 114.554 0.048 0.000 2.833 33 T HA -0.225 4.126 4.350 0.001 0.000 0.269 33 T C 1.677 176.197 174.700 -0.301 0.000 1.054 33 T CA 1.611 63.603 62.100 -0.180 0.000 1.135 33 T CB -0.579 68.137 68.868 -0.254 0.000 0.869 33 T HN 0.332 nan 8.240 nan 0.000 0.466 34 Y N 0.414 120.688 120.300 -0.043 0.000 2.373 34 Y HA 0.213 4.764 4.550 0.001 0.000 0.293 34 Y C 2.069 178.002 175.900 0.055 0.000 1.129 34 Y CA 0.340 58.408 58.100 -0.053 0.000 1.226 34 Y CB -0.568 37.916 38.460 0.041 0.000 1.000 34 Y HN 0.249 nan 8.280 nan 0.000 0.549 35 L N -1.058 120.340 121.223 0.293 0.000 2.056 35 L HA -0.162 4.179 4.340 0.001 0.000 0.207 35 L C 2.536 179.633 176.870 0.379 0.000 1.078 35 L CA 2.019 57.083 54.840 0.374 0.000 0.749 35 L CB -1.079 41.227 42.059 0.413 0.000 0.901 35 L HN 0.119 nan 8.230 nan 0.000 0.433 36 S N -1.001 114.829 115.700 0.216 0.000 2.368 36 S HA -0.116 4.354 4.470 0.001 0.000 0.225 36 S C 1.987 176.732 174.600 0.240 0.000 1.030 36 S CA 1.098 59.453 58.200 0.259 0.000 0.999 36 S CB -0.357 62.986 63.200 0.238 0.000 0.844 36 S HN 0.374 nan 8.310 nan 0.000 0.459 37 L N 1.655 122.772 121.223 -0.176 0.000 1.989 37 L HA -0.046 4.295 4.340 0.001 0.000 0.211 37 L C 2.698 179.684 176.870 0.193 0.000 1.071 37 L CA 2.288 56.842 54.840 -0.477 0.000 0.749 37 L CB -2.033 39.419 42.059 -1.010 0.000 0.890 37 L HN 0.486 nan 8.230 nan 0.000 0.431 38 G N -1.661 107.300 108.800 0.269 0.000 2.446 38 G HA2 -0.302 3.658 3.960 0.001 0.000 0.217 38 G HA3 -0.302 3.658 3.960 0.001 0.000 0.217 38 G C 1.497 176.500 174.900 0.172 0.000 1.168 38 G CA 0.620 45.894 45.100 0.291 0.000 0.771 38 G HN 0.339 nan 8.290 nan 0.000 0.551 39 F N -0.922 119.202 119.950 0.289 0.000 2.558 39 F HA 0.155 4.683 4.527 0.001 0.000 0.298 39 F C 2.144 178.085 175.800 0.235 0.000 1.119 39 F CA 0.225 58.367 58.000 0.238 0.000 1.451 39 F CB -0.151 38.963 39.000 0.189 0.000 1.091 39 F HN 0.223 nan 8.300 nan 0.000 0.563 40 Y N -0.369 120.110 120.300 0.299 0.000 2.163 40 Y HA -0.212 4.338 4.550 0.001 0.000 0.288 40 Y C 1.657 177.559 175.900 0.004 0.000 1.136 40 Y CA 1.526 59.716 58.100 0.151 0.000 1.147 40 Y CB -0.772 37.808 38.460 0.200 0.000 0.987 40 Y HN -0.009 nan 8.280 nan 0.000 0.509 41 F N 0.229 120.274 119.950 0.158 0.000 2.802 41 F HA 0.023 4.550 4.527 0.001 0.000 0.300 41 F C 1.645 177.443 175.800 -0.004 0.000 1.168 41 F CA 1.158 59.186 58.000 0.047 0.000 1.433 41 F CB -0.220 38.911 39.000 0.218 0.000 1.115 41 F HN 0.174 nan 8.300 nan 0.000 0.582 42 D N -0.369 120.102 120.400 0.118 0.000 2.367 42 D HA 0.023 4.664 4.640 0.001 0.000 0.207 42 D C 0.803 177.132 176.300 0.048 0.000 1.034 42 D CA 0.107 54.153 54.000 0.077 0.000 0.861 42 D CB 0.250 41.083 40.800 0.055 0.000 0.943 42 D HN -0.000 nan 8.370 nan 0.000 0.515 43 R N 1.103 121.589 120.500 -0.024 0.000 2.623 43 R HA 0.023 4.363 4.340 0.001 0.000 0.271 43 R C 1.376 177.642 176.300 -0.056 0.000 1.043 43 R CA 0.613 56.678 56.100 -0.058 0.000 1.083 43 R CB 0.512 30.701 30.300 -0.184 0.000 0.974 43 R HN 0.328 nan 8.270 nan 0.000 0.436 44 D N 1.978 122.364 120.400 -0.025 0.000 2.218 44 D HA -0.184 4.456 4.640 0.001 0.000 0.204 44 D C 0.413 176.692 176.300 -0.035 0.000 0.976 44 D CA 1.224 55.215 54.000 -0.016 0.000 0.853 44 D CB 0.022 40.821 40.800 -0.002 0.000 0.939 44 D HN 0.617 nan 8.370 nan 0.000 0.481 45 D N 0.185 120.546 120.400 -0.065 0.000 2.328 45 D HA 0.004 4.644 4.640 0.001 0.000 0.221 45 D C 1.570 177.806 176.300 -0.108 0.000 1.072 45 D CA -0.159 53.800 54.000 -0.069 0.000 0.850 45 D CB 0.612 41.377 40.800 -0.059 0.000 0.922 45 D HN 0.253 nan 8.370 nan 0.000 0.516 46 V N 0.099 119.920 119.914 -0.154 0.000 3.029 46 V HA 0.363 4.484 4.120 0.001 0.000 0.230 46 V C 0.886 176.965 176.094 -0.023 0.000 1.254 46 V CA 0.223 62.409 62.300 -0.191 0.000 1.276 46 V CB -0.454 31.034 31.823 -0.559 0.000 1.080 46 V HN 0.326 nan 8.190 nan 0.000 0.495 47 A N 1.316 124.128 122.820 -0.013 0.000 2.046 47 A HA -0.203 4.118 4.320 0.001 0.000 0.265 47 A C -0.125 177.524 177.584 0.110 0.000 1.343 47 A CA 0.934 53.000 52.037 0.049 0.000 0.749 47 A CB -1.732 17.285 19.000 0.029 0.000 1.171 47 A HN 0.492 nan 8.150 nan 0.000 0.316 48 L N 0.994 122.322 121.223 0.174 0.000 2.470 48 L HA 0.231 4.572 4.340 0.001 0.000 0.253 48 L C 1.304 178.200 176.870 0.043 0.000 1.163 48 L CA 0.073 55.003 54.840 0.150 0.000 0.932 48 L CB 0.981 43.210 42.059 0.283 0.000 1.213 48 L HN 0.847 nan 8.230 nan 0.000 0.485 49 E N 2.028 122.193 120.200 -0.059 0.000 2.086 49 E HA -0.224 4.127 4.350 0.001 0.000 0.200 49 E C 1.913 178.300 176.600 -0.356 0.000 1.012 49 E CA 2.085 58.345 56.400 -0.234 0.000 0.812 49 E CB 0.185 29.737 29.700 -0.246 0.000 0.743 49 E HN 0.774 nan 8.360 nan 0.000 0.453 50 G N 0.606 109.268 108.800 -0.229 0.000 2.469 50 G HA2 -0.303 3.658 3.960 0.001 0.000 0.219 50 G HA3 -0.303 3.658 3.960 0.001 0.000 0.219 50 G C 1.638 176.423 174.900 -0.192 0.000 1.150 50 G CA 1.266 46.239 45.100 -0.211 0.000 0.763 50 G HN 0.402 nan 8.290 nan 0.000 0.561 51 V N -0.658 119.130 119.914 -0.211 0.000 2.951 51 V HA 0.043 4.164 4.120 0.001 0.000 0.255 51 V C 2.541 178.583 176.094 -0.087 0.000 1.088 51 V CA 2.323 64.451 62.300 -0.288 0.000 1.109 51 V CB 0.071 31.561 31.823 -0.555 0.000 0.724 51 V HN 0.331 nan 8.190 nan 0.000 0.471 52 S N -0.042 115.678 115.700 0.033 0.000 2.355 52 S HA -0.236 4.235 4.470 0.001 0.000 0.222 52 S C 1.909 176.636 174.600 0.211 0.000 1.031 52 S CA 1.925 60.249 58.200 0.205 0.000 0.993 52 S CB -0.755 62.530 63.200 0.141 0.000 0.859 52 S HN 0.875 nan 8.310 nan 0.000 0.453 53 H N -1.278 117.795 119.070 0.006 0.000 2.387 53 H HA -0.065 4.492 4.556 0.001 0.000 0.299 53 H C 1.978 177.270 175.328 -0.059 0.000 1.090 53 H CA 1.358 57.386 56.048 -0.033 0.000 1.332 53 H CB -0.228 29.510 29.762 -0.040 0.000 1.386 53 H HN 0.508 nan 8.280 nan 0.000 0.516 54 F N 1.111 120.995 119.950 -0.110 0.000 2.065 54 F HA -0.263 4.265 4.527 0.001 0.000 0.298 54 F C 1.771 177.397 175.800 -0.290 0.000 1.112 54 F CA 1.550 59.376 58.000 -0.290 0.000 1.212 54 F CB -0.632 38.044 39.000 -0.540 0.000 0.975 54 F HN -0.004 nan 8.300 nan 0.000 0.476 55 F N 0.126 120.059 119.950 -0.027 0.000 2.259 55 F HA -0.040 4.487 4.527 0.001 0.000 0.298 55 F C 2.448 178.175 175.800 -0.122 0.000 1.088 55 F CA 0.828 58.771 58.000 -0.096 0.000 1.358 55 F CB -0.383 38.707 39.000 0.151 0.000 1.040 55 F HN -0.188 nan 8.300 nan 0.000 0.505 56 R N 0.398 120.957 120.500 0.097 0.000 2.115 56 R HA -0.124 4.217 4.340 0.001 0.000 0.230 56 R C 1.831 178.092 176.300 -0.066 0.000 1.111 56 R CA 1.281 57.407 56.100 0.043 0.000 0.976 56 R CB -0.408 29.895 30.300 0.005 0.000 0.870 56 R HN 0.384 nan 8.270 nan 0.000 0.445 57 E N 0.433 120.533 120.200 -0.166 0.000 2.150 57 E HA -0.158 4.193 4.350 0.001 0.000 0.193 57 E C 1.667 178.093 176.600 -0.290 0.000 0.985 57 E CA 0.762 57.031 56.400 -0.219 0.000 0.814 57 E CB 0.059 29.606 29.700 -0.255 0.000 0.752 57 E HN 0.069 nan 8.360 nan 0.000 0.466 58 L N 0.478 121.431 121.223 -0.450 0.000 2.109 58 L HA -0.077 4.264 4.340 0.001 0.000 0.207 58 L C 2.216 178.844 176.870 -0.403 0.000 1.086 58 L CA 1.492 55.956 54.840 -0.627 0.000 0.760 58 L CB -0.809 40.523 42.059 -1.211 0.000 0.910 58 L HN 0.060 nan 8.230 nan 0.000 0.437 59 A N -1.108 121.618 122.820 -0.157 0.000 1.877 59 A HA -0.208 4.112 4.320 0.001 0.000 0.216 59 A C 2.296 179.904 177.584 0.039 0.000 1.186 59 A CA 1.535 53.636 52.037 0.106 0.000 0.620 59 A CB -0.480 18.645 19.000 0.208 0.000 0.822 59 A HN 0.370 nan 8.150 nan 0.000 0.443 60 E N 0.021 120.204 120.200 -0.028 0.000 2.049 60 E HA -0.236 4.115 4.350 0.001 0.000 0.198 60 E C 1.968 178.517 176.600 -0.085 0.000 1.007 60 E CA 1.775 58.145 56.400 -0.050 0.000 0.809 60 E CB -0.326 29.327 29.700 -0.077 0.000 0.749 60 E HN 0.760 nan 8.360 nan 0.000 0.450 61 E N -0.056 120.071 120.200 -0.121 0.000 2.118 61 E HA -0.177 4.174 4.350 0.001 0.000 0.195 61 E C 2.008 178.579 176.600 -0.048 0.000 0.992 61 E CA 0.841 57.171 56.400 -0.117 0.000 0.804 61 E CB 0.099 29.702 29.700 -0.161 0.000 0.741 61 E HN 0.003 nan 8.360 nan 0.000 0.458 62 K N 0.481 120.891 120.400 0.015 0.000 2.217 62 K HA -0.090 4.230 4.320 0.001 0.000 0.202 62 K C 1.951 178.569 176.600 0.030 0.000 1.051 62 K CA 0.648 57.045 56.287 0.183 0.000 0.952 62 K CB -0.232 32.423 32.500 0.258 0.000 0.736 62 K HN 0.071 nan 8.250 nan 0.000 0.453 63 R N 1.652 122.047 120.500 -0.176 0.000 2.073 63 R HA -0.119 4.222 4.340 0.001 0.000 0.234 63 R C 1.752 177.645 176.300 -0.678 0.000 1.134 63 R CA 1.627 57.331 56.100 -0.661 0.000 0.952 63 R CB 0.019 30.166 30.300 -0.255 0.000 0.850 63 R HN 0.236 nan 8.270 nan 0.000 0.433 64 E N -0.896 119.123 120.200 -0.301 0.000 2.204 64 E HA -0.129 4.222 4.350 0.001 0.000 0.195 64 E C 1.791 178.277 176.600 -0.191 0.000 0.990 64 E CA 0.915 57.184 56.400 -0.219 0.000 0.821 64 E CB -0.103 29.498 29.700 -0.166 0.000 0.750 64 E HN 0.587 nan 8.360 nan 0.000 0.477 65 G N 1.352 110.072 108.800 -0.134 0.000 2.434 65 G HA2 -0.285 3.675 3.960 0.001 0.000 0.214 65 G HA3 -0.285 3.675 3.960 0.001 0.000 0.214 65 G C 1.493 176.419 174.900 0.044 0.000 1.202 65 G CA 1.065 46.151 45.100 -0.023 0.000 0.788 65 G HN 0.427 nan 8.290 nan 0.000 0.539 66 Y N 0.336 120.723 120.300 0.146 0.000 2.439 66 Y HA 0.283 4.833 4.550 0.001 0.000 0.292 66 Y C 2.233 178.219 175.900 0.143 0.000 1.130 66 Y CA 0.870 59.053 58.100 0.140 0.000 1.254 66 Y CB -0.486 38.115 38.460 0.235 0.000 1.000 66 Y HN 0.300 nan 8.280 nan 0.000 0.554 67 E N 0.696 120.982 120.200 0.143 0.000 2.107 67 E HA -0.134 4.217 4.350 0.001 0.000 0.191 67 E C 2.190 178.875 176.600 0.140 0.000 0.982 67 E CA 0.584 57.092 56.400 0.180 0.000 0.809 67 E CB -0.130 29.592 29.700 0.036 0.000 0.756 67 E HN 0.472 nan 8.360 nan 0.000 0.459 68 R N 0.728 121.298 120.500 0.118 0.000 2.081 68 R HA -0.110 4.230 4.340 0.001 0.000 0.235 68 R C 2.318 178.812 176.300 0.323 0.000 1.131 68 R CA 0.931 57.141 56.100 0.184 0.000 0.960 68 R CB -0.064 30.324 30.300 0.145 0.000 0.856 68 R HN 0.146 nan 8.270 nan 0.000 0.436 69 L N 0.124 121.532 121.223 0.309 0.000 2.072 69 L HA -0.173 4.168 4.340 0.001 0.000 0.205 69 L C 2.152 179.069 176.870 0.079 0.000 1.079 69 L CA 0.456 55.412 54.840 0.193 0.000 0.752 69 L CB -0.346 41.780 42.059 0.111 0.000 0.906 69 L HN 0.199 nan 8.230 nan 0.000 0.436 70 L N 0.188 121.490 121.223 0.132 0.000 2.017 70 L HA -0.216 4.125 4.340 0.001 0.000 0.208 70 L C 2.570 179.464 176.870 0.041 0.000 1.073 70 L CA 1.704 56.602 54.840 0.097 0.000 0.745 70 L CB -1.037 41.143 42.059 0.201 0.000 0.894 70 L HN 0.165 nan 8.230 nan 0.000 0.432 71 K N -0.639 119.795 120.400 0.057 0.000 2.063 71 K HA -0.193 4.128 4.320 0.001 0.000 0.208 71 K C 2.087 178.656 176.600 -0.053 0.000 1.048 71 K CA 1.476 57.774 56.287 0.019 0.000 0.928 71 K CB -0.376 32.150 32.500 0.044 0.000 0.713 71 K HN 0.128 nan 8.250 nan 0.000 0.442 72 M N 0.504 120.040 119.600 -0.107 0.000 2.067 72 M HA -0.207 4.273 4.480 0.001 0.000 0.260 72 M C 2.106 178.234 176.300 -0.288 0.000 1.069 72 M CA 2.004 57.130 55.300 -0.291 0.000 1.117 72 M CB -0.603 31.548 32.600 -0.748 0.000 1.334 72 M HN 0.301 nan 8.290 nan 0.000 0.407 73 Q N 1.038 120.710 119.800 -0.213 0.000 2.096 73 Q HA -0.231 4.110 4.340 0.001 0.000 0.208 73 Q C 1.545 177.411 176.000 -0.224 0.000 0.993 73 Q CA 2.584 58.273 55.803 -0.191 0.000 0.862 73 Q CB -0.384 28.305 28.738 -0.081 0.000 0.915 73 Q HN 0.537 nan 8.270 nan 0.000 0.416 74 N N -0.522 118.089 118.700 -0.148 0.000 2.309 74 N HA -0.104 4.636 4.740 0.001 0.000 0.182 74 N C 1.438 176.850 175.510 -0.163 0.000 1.018 74 N CA 1.099 54.075 53.050 -0.123 0.000 0.876 74 N CB -0.038 38.411 38.487 -0.063 0.000 0.972 74 N HN 0.441 nan 8.380 nan 0.000 0.434 75 Q N -0.199 119.484 119.800 -0.195 0.000 2.230 75 Q HA 0.050 4.390 4.340 0.001 0.000 0.202 75 Q C 1.082 176.900 176.000 -0.304 0.000 0.963 75 Q CA 0.673 56.354 55.803 -0.204 0.000 0.866 75 Q CB 0.216 28.852 28.738 -0.170 0.000 0.931 75 Q HN 0.203 nan 8.270 nan 0.000 0.452 76 R N -0.706 119.517 120.500 -0.462 0.000 2.300 76 R HA 0.085 4.426 4.340 0.001 0.000 0.199 76 R C 1.158 177.163 176.300 -0.492 0.000 0.920 76 R CA 0.683 56.386 56.100 -0.661 0.000 1.046 76 R CB 0.322 29.772 30.300 -1.416 0.000 0.984 76 R HN 0.419 nan 8.270 nan 0.000 0.493 77 G N -0.002 108.602 108.800 -0.327 0.000 2.157 77 G HA2 -0.227 3.734 3.960 0.001 0.000 0.248 77 G HA3 -0.227 3.734 3.960 0.001 0.000 0.248 77 G C 0.520 175.351 174.900 -0.115 0.000 0.979 77 G CA 0.092 45.085 45.100 -0.177 0.000 0.650 77 G HN 0.594 nan 8.290 nan 0.000 0.529 78 G N -0.778 107.924 108.800 -0.162 0.000 2.562 78 G HA2 0.579 4.539 3.960 0.001 0.000 0.275 78 G HA3 0.579 4.539 3.960 0.001 0.000 0.275 78 G C -0.071 174.822 174.900 -0.011 0.000 1.196 78 G CA -0.628 44.494 45.100 0.037 0.000 0.908 78 G HN 0.320 nan 8.290 nan 0.000 0.524 79 R N -0.136 120.368 120.500 0.006 0.000 2.437 79 R HA 0.513 4.853 4.340 0.001 0.000 0.310 79 R C 0.067 176.317 176.300 -0.082 0.000 0.955 79 R CA -0.648 55.432 56.100 -0.034 0.000 0.851 79 R CB 1.609 31.896 30.300 -0.023 0.000 1.161 79 R HN 0.629 nan 8.270 nan 0.000 0.446 80 A N 3.143 125.886 122.820 -0.128 0.000 2.477 80 A HA 0.307 4.628 4.320 0.001 0.000 0.246 80 A C -0.386 176.985 177.584 -0.355 0.000 1.078 80 A CA -0.010 51.845 52.037 -0.304 0.000 0.770 80 A CB 0.173 18.973 19.000 -0.333 0.000 1.011 80 A HN 0.440 nan 8.150 nan 0.000 0.494 81 L N 3.672 124.606 121.223 -0.482 0.000 2.529 81 L HA 0.459 4.800 4.340 0.001 0.000 0.258 81 L C -1.206 175.459 176.870 -0.341 0.000 1.032 81 L CA -0.131 54.528 54.840 -0.302 0.000 0.899 81 L CB 0.425 42.398 42.059 -0.144 0.000 1.174 81 L HN 0.609 nan 8.230 nan 0.000 0.458 82 F N 1.861 121.803 119.950 -0.012 0.000 2.418 82 F HA 0.553 5.081 4.527 0.002 0.000 0.341 82 F C 0.832 176.621 175.800 -0.019 0.000 1.120 82 F CA 0.141 58.127 58.000 -0.024 0.000 1.232 82 F CB 0.678 39.655 39.000 -0.039 0.000 1.175 82 F HN 0.397 nan 8.300 nan 0.000 0.569 83 Q N 0.558 120.458 119.800 0.167 0.000 2.552 83 Q HA 0.343 4.683 4.340 0.001 0.000 0.289 83 Q C -1.387 174.659 176.000 0.077 0.000 1.097 83 Q CA -0.904 54.954 55.803 0.091 0.000 0.812 83 Q CB 1.331 30.102 28.738 0.056 0.000 1.460 83 Q HN 0.411 nan 8.270 nan 0.000 0.452 84 D N 0.602 121.032 120.400 0.050 0.000 2.455 84 D HA 0.144 4.785 4.640 0.001 0.000 0.241 84 D C -0.362 175.963 176.300 0.042 0.000 1.138 84 D CA 0.553 54.574 54.000 0.035 0.000 0.877 84 D CB 0.352 41.172 40.800 0.034 0.000 1.187 84 D HN 0.324 nan 8.370 nan 0.000 0.451 85 I N 3.291 123.876 120.570 0.025 0.000 2.297 85 I HA 0.066 4.237 4.170 0.001 0.000 0.291 85 I C 0.646 176.835 176.117 0.119 0.000 1.033 85 I CA -0.890 60.438 61.300 0.047 0.000 1.253 85 I CB 0.551 38.528 38.000 -0.039 0.000 1.396 85 I HN -0.101 nan 8.210 nan 0.000 0.476 86 K N 6.899 127.381 120.400 0.137 0.000 2.448 86 K HA 0.081 4.401 4.320 0.001 0.000 0.278 86 K C 0.201 176.949 176.600 0.247 0.000 1.009 86 K CA -0.150 56.227 56.287 0.151 0.000 0.995 86 K CB 0.604 33.162 32.500 0.097 0.000 0.917 86 K HN 0.593 nan 8.250 nan 0.000 0.481 87 K N 2.383 122.904 120.400 0.201 0.000 2.230 87 K HA 0.232 4.553 4.320 0.001 0.000 0.253 87 K C -2.211 174.366 176.600 -0.038 0.000 1.008 87 K CA -1.376 54.961 56.287 0.084 0.000 0.910 87 K CB -0.439 32.082 32.500 0.035 0.000 0.994 87 K HN 0.162 nan 8.250 nan 0.000 0.495 88 P HA -0.092 nan 4.420 nan 0.000 0.269 88 P C -0.094 177.195 177.300 -0.018 0.000 1.211 88 P CA 0.126 63.212 63.100 -0.024 0.000 0.781 88 P CB 0.516 32.255 31.700 0.066 0.000 0.877 89 A N 0.681 123.523 122.820 0.036 0.000 2.168 89 A HA -0.024 4.296 4.320 0.001 0.000 0.215 89 A C 0.748 178.181 177.584 -0.252 0.000 1.152 89 A CA 1.399 53.398 52.037 -0.064 0.000 0.716 89 A CB -0.495 18.502 19.000 -0.005 0.000 0.794 89 A HN 0.584 nan 8.150 nan 0.000 0.465 90 E N -1.973 117.923 120.200 -0.507 0.000 2.429 90 E HA 0.426 4.777 4.350 0.001 0.000 0.276 90 E C -0.681 175.430 176.600 -0.816 0.000 0.953 90 E CA -0.515 55.373 56.400 -0.853 0.000 0.787 90 E CB 1.453 30.244 29.700 -1.515 0.000 1.307 90 E HN 0.035 nan 8.360 nan 0.000 0.458 91 D N 0.584 120.588 120.400 -0.661 0.000 2.455 91 D HA 0.105 4.745 4.640 0.001 0.000 0.228 91 D C -0.494 175.516 176.300 -0.483 0.000 1.070 91 D CA 0.445 54.199 54.000 -0.411 0.000 0.881 91 D CB 0.759 41.431 40.800 -0.214 0.000 1.087 91 D HN 0.298 nan 8.370 nan 0.000 0.498 92 E N -0.443 119.332 120.200 -0.708 0.000 2.234 92 E HA 0.218 4.569 4.350 0.001 0.000 0.266 92 E C -0.635 175.298 176.600 -1.111 0.000 0.877 92 E CA -0.569 55.420 56.400 -0.686 0.000 0.758 92 E CB 1.649 31.215 29.700 -0.222 0.000 1.170 92 E HN -0.002 nan 8.360 nan 0.000 0.415 93 W N 2.776 123.270 121.300 -1.344 0.000 3.194 93 W HA 0.321 4.981 4.660 0.001 0.000 0.408 93 W C 1.102 177.385 176.519 -0.393 0.000 1.072 93 W CA 0.182 57.060 57.345 -0.777 0.000 1.953 93 W CB 0.353 29.411 29.460 -0.671 0.000 1.091 93 W HN 0.928 nan 8.180 nan 0.000 0.699 94 G N 1.556 110.276 108.800 -0.133 0.000 2.566 94 G HA2 -0.318 3.643 3.960 0.001 0.000 0.280 94 G HA3 -0.318 3.643 3.960 0.001 0.000 0.280 94 G C 0.383 175.441 174.900 0.263 0.000 1.225 94 G CA 0.106 45.267 45.100 0.102 0.000 0.966 94 G HN 0.174 nan 8.290 nan 0.000 0.560 95 K N -0.499 120.060 120.400 0.265 0.000 2.177 95 K HA 0.553 4.873 4.320 0.001 0.000 0.238 95 K C 1.834 178.719 176.600 0.475 0.000 1.015 95 K CA -0.064 56.431 56.287 0.346 0.000 0.922 95 K CB 0.607 33.236 32.500 0.216 0.000 1.127 95 K HN 0.453 nan 8.250 nan 0.000 0.469 96 T N 1.917 116.753 114.554 0.469 0.000 2.653 96 T HA -0.124 4.227 4.350 0.001 0.000 0.268 96 T C -1.179 173.643 174.700 0.203 0.000 1.035 96 T CA 1.641 63.936 62.100 0.326 0.000 1.154 96 T CB -0.897 68.054 68.868 0.138 0.000 0.862 96 T HN 0.459 nan 8.240 nan 0.000 0.441 97 P HA -0.020 nan 4.420 nan 0.000 0.218 97 P C 1.138 178.520 177.300 0.137 0.000 1.149 97 P CA 0.935 64.080 63.100 0.076 0.000 0.817 97 P CB -0.055 31.671 31.700 0.042 0.000 0.785 98 D N -0.337 120.172 120.400 0.182 0.000 2.097 98 D HA -0.138 4.503 4.640 0.001 0.000 0.195 98 D C 2.022 178.460 176.300 0.230 0.000 0.989 98 D CA 1.655 55.767 54.000 0.186 0.000 0.827 98 D CB -0.700 40.213 40.800 0.188 0.000 0.966 98 D HN 0.053 nan 8.370 nan 0.000 0.456 99 A N 1.278 124.287 122.820 0.315 0.000 1.883 99 A HA -0.185 4.136 4.320 0.001 0.000 0.217 99 A C 2.213 179.984 177.584 0.313 0.000 1.186 99 A CA 1.440 53.647 52.037 0.284 0.000 0.624 99 A CB -0.444 18.833 19.000 0.462 0.000 0.822 99 A HN 0.090 nan 8.150 nan 0.000 0.444 100 M N -0.204 119.605 119.600 0.348 0.000 2.117 100 M HA -0.142 4.338 4.480 0.001 0.000 0.262 100 M C 1.976 178.409 176.300 0.222 0.000 1.065 100 M CA 1.761 57.245 55.300 0.307 0.000 1.114 100 M CB -1.082 31.608 32.600 0.150 0.000 1.361 100 M HN 0.443 nan 8.290 nan 0.000 0.408 101 K N -0.279 120.219 120.400 0.162 0.000 2.057 101 K HA -0.077 4.244 4.320 0.001 0.000 0.207 101 K C 2.076 178.750 176.600 0.123 0.000 1.049 101 K CA 1.456 57.817 56.287 0.123 0.000 0.931 101 K CB -0.309 32.252 32.500 0.101 0.000 0.714 101 K HN 0.297 nan 8.250 nan 0.000 0.440 102 A N 1.745 124.644 122.820 0.131 0.000 1.883 102 A HA -0.187 4.133 4.320 0.001 0.000 0.217 102 A C 2.419 180.031 177.584 0.047 0.000 1.186 102 A CA 2.072 54.165 52.037 0.095 0.000 0.624 102 A CB -0.827 18.236 19.000 0.104 0.000 0.822 102 A HN 0.350 nan 8.150 nan 0.000 0.444 103 A N -1.024 121.862 122.820 0.110 0.000 1.902 103 A HA -0.108 4.213 4.320 0.001 0.000 0.217 103 A C 2.234 179.942 177.584 0.207 0.000 1.181 103 A CA 2.195 54.361 52.037 0.215 0.000 0.623 103 A CB -0.519 18.830 19.000 0.581 0.000 0.818 103 A HN 0.627 nan 8.150 nan 0.000 0.443 104 M N 0.183 119.894 119.600 0.186 0.000 2.108 104 M HA -0.092 4.388 4.480 0.001 0.000 0.261 104 M C 2.121 178.480 176.300 0.098 0.000 1.066 104 M CA 1.961 57.344 55.300 0.139 0.000 1.107 104 M CB -0.362 32.306 32.600 0.113 0.000 1.356 104 M HN 0.366 nan 8.290 nan 0.000 0.406 105 A N -0.191 122.677 122.820 0.081 0.000 1.933 105 A HA -0.116 4.204 4.320 0.001 0.000 0.218 105 A C 2.083 179.695 177.584 0.047 0.000 1.175 105 A CA 1.727 53.798 52.037 0.058 0.000 0.628 105 A CB -1.102 17.930 19.000 0.053 0.000 0.814 105 A HN 0.596 nan 8.150 nan 0.000 0.444 106 L N -0.249 120.996 121.223 0.038 0.000 2.056 106 L HA -0.106 4.234 4.340 0.001 0.000 0.207 106 L C 2.072 178.967 176.870 0.042 0.000 1.078 106 L CA 2.215 57.060 54.840 0.009 0.000 0.749 106 L CB -0.576 41.438 42.059 -0.074 0.000 0.901 106 L HN 0.317 nan 8.230 nan 0.000 0.433 107 E N 0.056 120.311 120.200 0.092 0.000 2.150 107 E HA -0.183 4.167 4.350 0.001 0.000 0.193 107 E C 2.148 178.792 176.600 0.074 0.000 0.985 107 E CA 0.942 57.400 56.400 0.096 0.000 0.814 107 E CB -0.150 29.625 29.700 0.125 0.000 0.752 107 E HN 0.579 nan 8.360 nan 0.000 0.466 108 K N 0.701 121.140 120.400 0.065 0.000 2.103 108 K HA -0.069 4.251 4.320 0.001 0.000 0.204 108 K C 2.194 178.825 176.600 0.052 0.000 1.052 108 K CA 0.703 57.023 56.287 0.056 0.000 0.945 108 K CB -0.008 32.521 32.500 0.048 0.000 0.722 108 K HN -0.040 nan 8.250 nan 0.000 0.443 109 K N 0.975 121.402 120.400 0.045 0.000 2.032 109 K HA -0.171 4.150 4.320 0.001 0.000 0.209 109 K C 2.089 178.719 176.600 0.050 0.000 1.048 109 K CA 1.104 57.415 56.287 0.041 0.000 0.927 109 K CB -0.028 32.490 32.500 0.030 0.000 0.712 109 K HN -0.063 nan 8.250 nan 0.000 0.441 110 L N 1.773 123.020 121.223 0.041 0.000 2.017 110 L HA -0.182 4.159 4.340 0.001 0.000 0.208 110 L C 2.146 179.088 176.870 0.121 0.000 1.073 110 L CA 1.711 56.583 54.840 0.052 0.000 0.745 110 L CB -0.963 41.072 42.059 -0.039 0.000 0.894 110 L HN 0.302 nan 8.230 nan 0.000 0.432 111 N N -1.014 117.750 118.700 0.106 0.000 2.166 111 N HA -0.242 4.498 4.740 0.001 0.000 0.186 111 N C 1.882 177.448 175.510 0.094 0.000 1.019 111 N CA 1.136 54.255 53.050 0.115 0.000 0.856 111 N CB -0.028 38.511 38.487 0.088 0.000 0.993 111 N HN 0.280 nan 8.380 nan 0.000 0.426 112 Q N 0.149 119.994 119.800 0.075 0.000 2.079 112 Q HA 0.112 4.453 4.340 0.001 0.000 0.200 112 Q C 1.850 177.893 176.000 0.072 0.000 0.974 112 Q CA 1.816 57.656 55.803 0.062 0.000 0.840 112 Q CB -0.709 28.059 28.738 0.050 0.000 0.898 112 Q HN 0.410 nan 8.270 nan 0.000 0.430 113 A N 0.043 122.915 122.820 0.087 0.000 1.933 113 A HA -0.130 4.190 4.320 0.001 0.000 0.218 113 A C 2.117 179.761 177.584 0.101 0.000 1.175 113 A CA 1.417 53.511 52.037 0.095 0.000 0.628 113 A CB -0.741 18.330 19.000 0.119 0.000 0.814 113 A HN 0.447 nan 8.150 nan 0.000 0.444 114 L N -0.665 120.633 121.223 0.124 0.000 2.056 114 L HA -0.160 4.181 4.340 0.001 0.000 0.207 114 L C 2.524 179.458 176.870 0.106 0.000 1.078 114 L CA 1.038 55.945 54.840 0.111 0.000 0.749 114 L CB -0.485 41.665 42.059 0.152 0.000 0.901 114 L HN 0.367 nan 8.230 nan 0.000 0.433 115 L N -0.571 120.705 121.223 0.088 0.000 2.131 115 L HA -0.220 4.120 4.340 0.001 0.000 0.210 115 L C 2.100 179.024 176.870 0.090 0.000 1.092 115 L CA 0.967 55.849 54.840 0.068 0.000 0.759 115 L CB -0.612 41.468 42.059 0.036 0.000 0.903 115 L HN 0.303 nan 8.230 nan 0.000 0.435 116 D N -0.072 120.374 120.400 0.077 0.000 2.149 116 D HA -0.135 4.505 4.640 0.001 0.000 0.201 116 D C 2.255 178.596 176.300 0.069 0.000 0.972 116 D CA 0.827 54.866 54.000 0.065 0.000 0.835 116 D CB 0.009 40.839 40.800 0.050 0.000 0.966 116 D HN 0.231 nan 8.370 nan 0.000 0.476 117 L N 0.411 121.679 121.223 0.074 0.000 2.056 117 L HA -0.172 4.168 4.340 0.001 0.000 0.207 117 L C 2.438 179.352 176.870 0.074 0.000 1.078 117 L CA 1.297 56.169 54.840 0.054 0.000 0.749 117 L CB -0.195 41.889 42.059 0.040 0.000 0.901 117 L HN 0.175 nan 8.230 nan 0.000 0.433 118 H N -0.077 119.007 119.070 0.022 0.000 2.421 118 H HA -0.128 4.428 4.556 0.000 0.000 0.298 118 H C 1.961 177.302 175.328 0.022 0.000 1.087 118 H CA 1.476 57.541 56.048 0.028 0.000 1.330 118 H CB 0.337 30.118 29.762 0.032 0.000 1.388 118 H HN 0.460 nan 8.280 nan 0.000 0.526 119 A N 0.953 123.885 122.820 0.187 0.000 1.898 119 A HA -0.101 4.219 4.320 0.001 0.000 0.216 119 A C 2.496 180.107 177.584 0.045 0.000 1.181 119 A CA 1.168 53.278 52.037 0.122 0.000 0.620 119 A CB -0.694 18.358 19.000 0.087 0.000 0.819 119 A HN 0.395 nan 8.150 nan 0.000 0.442 120 L N 0.209 121.447 121.223 0.024 0.000 2.093 120 L HA 0.015 4.356 4.340 0.001 0.000 0.208 120 L C 2.307 179.154 176.870 -0.039 0.000 1.085 120 L CA 2.263 57.096 54.840 -0.010 0.000 0.755 120 L CB -1.089 40.959 42.059 -0.017 0.000 0.904 120 L HN 0.280 nan 8.230 nan 0.000 0.435 121 G N -1.664 107.099 108.800 -0.061 0.000 2.402 121 G HA2 -0.214 3.747 3.960 0.001 0.000 0.216 121 G HA3 -0.214 3.747 3.960 0.001 0.000 0.216 121 G C 1.563 176.409 174.900 -0.090 0.000 1.162 121 G CA 0.812 45.857 45.100 -0.093 0.000 0.777 121 G HN 0.472 nan 8.290 nan 0.000 0.539 122 S N 1.055 116.699 115.700 -0.093 0.000 2.368 122 S HA -0.007 4.463 4.470 0.001 0.000 0.225 122 S C 2.797 177.386 174.600 -0.019 0.000 1.030 122 S CA 1.175 59.348 58.200 -0.046 0.000 0.999 122 S CB -0.370 62.837 63.200 0.013 0.000 0.844 122 S HN 0.579 nan 8.310 nan 0.000 0.459 123 A N 1.982 124.794 122.820 -0.013 0.000 1.877 123 A HA -0.075 4.246 4.320 0.001 0.000 0.216 123 A C 1.928 179.500 177.584 -0.020 0.000 1.186 123 A CA 1.191 53.221 52.037 -0.011 0.000 0.620 123 A CB -0.340 18.655 19.000 -0.009 0.000 0.822 123 A HN 0.217 nan 8.150 nan 0.000 0.443 124 R N -0.365 120.115 120.500 -0.034 0.000 2.319 124 R HA 0.037 4.378 4.340 0.001 0.000 0.204 124 R C 0.610 176.892 176.300 -0.029 0.000 0.954 124 R CA 0.804 56.880 56.100 -0.040 0.000 1.066 124 R CB -1.701 28.560 30.300 -0.066 0.000 0.991 124 R HN 0.562 nan 8.270 nan 0.000 0.486 125 T N 1.447 115.987 114.554 -0.023 0.000 3.626 125 T HA -0.209 4.141 4.350 0.001 0.000 0.393 125 T C -0.521 174.176 174.700 -0.004 0.000 0.765 125 T CA 0.746 62.839 62.100 -0.013 0.000 2.006 125 T CB -1.200 67.666 68.868 -0.004 0.000 1.739 125 T HN 0.276 nan 8.240 nan 0.000 0.720 126 D N 2.046 122.439 120.400 -0.011 0.000 2.505 126 D HA 0.292 4.932 4.640 0.001 0.000 0.242 126 D C -0.601 175.716 176.300 0.029 0.000 1.136 126 D CA -2.006 52.008 54.000 0.023 0.000 0.954 126 D CB 1.377 42.192 40.800 0.026 0.000 1.002 126 D HN 0.298 nan 8.370 nan 0.000 0.512 127 P HA -0.208 nan 4.420 nan 0.000 0.218 127 P C 1.382 178.730 177.300 0.080 0.000 1.148 127 P CA 0.987 64.112 63.100 0.042 0.000 0.822 127 P CB 0.174 31.903 31.700 0.049 0.000 0.784 128 H N 0.196 119.289 119.070 0.037 0.000 2.389 128 H HA -0.068 4.488 4.556 0.001 0.000 0.299 128 H C 1.974 177.366 175.328 0.107 0.000 1.081 128 H CA 1.028 57.115 56.048 0.065 0.000 1.345 128 H CB -0.401 29.387 29.762 0.043 0.000 1.393 128 H HN -0.011 nan 8.280 nan 0.000 0.520 129 L N 0.691 122.031 121.223 0.194 0.000 2.027 129 L HA -0.137 4.203 4.340 0.001 0.000 0.206 129 L C 2.750 179.681 176.870 0.101 0.000 1.074 129 L CA 1.665 56.605 54.840 0.166 0.000 0.745 129 L CB -1.165 40.967 42.059 0.121 0.000 0.898 129 L HN 0.282 nan 8.230 nan 0.000 0.433 130 C N -0.021 119.251 119.300 -0.047 0.000 2.413 130 C HA -0.193 4.267 4.460 0.001 0.000 0.276 130 C C 2.507 177.526 174.990 0.048 0.000 1.248 130 C CA 1.243 60.144 59.018 -0.194 0.000 1.742 130 C CB -1.234 26.280 27.740 -0.378 0.000 2.017 130 C HN 0.740 nan 8.230 nan 0.000 0.481 131 D N -0.571 119.848 120.400 0.031 0.000 2.144 131 D HA -0.156 4.485 4.640 0.001 0.000 0.200 131 D C 1.866 178.178 176.300 0.020 0.000 0.978 131 D CA 0.913 54.924 54.000 0.019 0.000 0.833 131 D CB -0.304 40.478 40.800 -0.029 0.000 0.961 131 D HN 0.505 nan 8.370 nan 0.000 0.470 132 F N 0.227 120.112 119.950 -0.108 0.000 2.095 132 F HA -0.167 4.360 4.527 0.001 0.000 0.298 132 F C 1.769 177.668 175.800 0.164 0.000 1.104 132 F CA 1.055 59.058 58.000 0.005 0.000 1.232 132 F CB -0.178 38.808 39.000 -0.024 0.000 0.987 132 F HN -0.007 nan 8.300 nan 0.000 0.475 133 L N 0.704 122.003 121.223 0.127 0.000 2.093 133 L HA -0.172 4.169 4.340 0.001 0.000 0.208 133 L C 2.262 179.205 176.870 0.122 0.000 1.085 133 L CA 1.775 56.679 54.840 0.108 0.000 0.755 133 L CB -1.039 41.133 42.059 0.189 0.000 0.904 133 L HN 0.226 nan 8.230 nan 0.000 0.435 134 E N -1.588 118.666 120.200 0.090 0.000 2.072 134 E HA -0.143 4.208 4.350 0.001 0.000 0.190 134 E C 2.009 178.560 176.600 -0.080 0.000 0.982 134 E CA 1.524 57.942 56.400 0.030 0.000 0.803 134 E CB -0.156 29.574 29.700 0.049 0.000 0.755 134 E HN 0.408 nan 8.360 nan 0.000 0.453 135 T N 0.193 114.629 114.554 -0.198 0.000 2.746 135 T HA -0.108 4.243 4.350 0.001 0.000 0.267 135 T C 1.280 175.640 174.700 -0.566 0.000 1.039 135 T CA 1.134 62.980 62.100 -0.424 0.000 1.142 135 T CB -0.101 68.385 68.868 -0.636 0.000 0.866 135 T HN 0.259 nan 8.240 nan 0.000 0.444 136 H N -1.725 117.225 119.070 -0.199 0.000 2.827 136 H HA 0.349 4.906 4.556 0.001 0.000 0.269 136 H C 0.924 175.942 175.328 -0.516 0.000 1.031 136 H CA 0.099 55.932 56.048 -0.358 0.000 1.202 136 H CB 0.474 29.909 29.762 -0.545 0.000 1.511 136 H HN 0.387 nan 8.280 nan 0.000 0.517 137 F N -0.351 119.540 119.950 -0.099 0.000 2.347 137 F HA 0.119 4.647 4.527 0.001 0.000 0.266 137 F C 2.216 178.019 175.800 0.004 0.000 0.884 137 F CA -0.151 57.835 58.000 -0.022 0.000 1.123 137 F CB -0.095 38.902 39.000 -0.005 0.000 1.098 137 F HN -0.159 nan 8.300 nan 0.000 0.803 138 L N 0.609 121.948 121.223 0.194 0.000 2.030 138 L HA -0.321 4.020 4.340 0.001 0.000 0.222 138 L C 1.822 178.718 176.870 0.044 0.000 1.082 138 L CA 2.199 57.097 54.840 0.096 0.000 0.785 138 L CB -0.629 41.452 42.059 0.037 0.000 0.895 138 L HN 0.225 nan 8.230 nan 0.000 0.439 139 D N -0.810 119.594 120.400 0.007 0.000 2.277 139 D HA -0.158 4.482 4.640 0.001 0.000 0.208 139 D C 2.089 178.377 176.300 -0.018 0.000 0.962 139 D CA 0.528 54.519 54.000 -0.015 0.000 0.865 139 D CB 0.187 40.965 40.800 -0.037 0.000 0.939 139 D HN 0.266 nan 8.370 nan 0.000 0.510 140 E N 0.065 120.248 120.200 -0.027 0.000 2.058 140 E HA -0.212 4.139 4.350 0.001 0.000 0.194 140 E C 1.578 178.177 176.600 -0.001 0.000 0.997 140 E CA 0.965 57.339 56.400 -0.044 0.000 0.801 140 E CB 0.160 29.799 29.700 -0.102 0.000 0.746 140 E HN 0.214 nan 8.360 nan 0.000 0.450 141 E N 0.207 120.435 120.200 0.047 0.000 2.047 141 E HA -0.129 4.221 4.350 0.001 0.000 0.191 141 E C 2.318 178.942 176.600 0.040 0.000 0.987 141 E CA 0.761 57.201 56.400 0.067 0.000 0.799 141 E CB -0.378 29.389 29.700 0.112 0.000 0.752 141 E HN 0.181 nan 8.360 nan 0.000 0.449 142 V N 2.315 122.246 119.914 0.027 0.000 2.332 142 V HA -0.258 3.863 4.120 0.001 0.000 0.248 142 V C 2.328 178.423 176.094 0.001 0.000 1.055 142 V CA 1.648 63.955 62.300 0.012 0.000 1.038 142 V CB -0.373 31.451 31.823 0.002 0.000 0.651 142 V HN 0.179 nan 8.190 nan 0.000 0.450 143 K N -0.390 120.005 120.400 -0.008 0.000 2.002 143 K HA -0.160 4.161 4.320 0.001 0.000 0.209 143 K C 2.113 178.703 176.600 -0.017 0.000 1.048 143 K CA 1.386 57.661 56.287 -0.020 0.000 0.930 143 K CB -0.954 31.528 32.500 -0.030 0.000 0.714 143 K HN 0.339 nan 8.250 nan 0.000 0.438 144 L N 1.725 122.944 121.223 -0.007 0.000 1.989 144 L HA -0.138 4.203 4.340 0.001 0.000 0.211 144 L C 2.268 179.156 176.870 0.031 0.000 1.071 144 L CA 1.441 56.286 54.840 0.009 0.000 0.749 144 L CB -0.488 41.575 42.059 0.008 0.000 0.890 144 L HN 0.113 nan 8.230 nan 0.000 0.431 145 I N -0.570 120.021 120.570 0.036 0.000 2.208 145 I HA -0.338 3.832 4.170 0.001 0.000 0.245 145 I C 2.517 178.643 176.117 0.014 0.000 1.097 145 I CA 1.543 62.869 61.300 0.043 0.000 1.363 145 I CB -0.399 37.625 38.000 0.041 0.000 1.051 145 I HN 0.297 nan 8.210 nan 0.000 0.413 146 K N 1.855 122.251 120.400 -0.007 0.000 2.009 146 K HA -0.262 4.059 4.320 0.001 0.000 0.210 146 K C 2.015 178.575 176.600 -0.067 0.000 1.049 146 K CA 1.929 58.198 56.287 -0.029 0.000 0.929 146 K CB -0.350 32.131 32.500 -0.032 0.000 0.714 146 K HN 0.018 nan 8.250 nan 0.000 0.440 147 K N 0.080 120.427 120.400 -0.088 0.000 2.074 147 K HA -0.110 4.211 4.320 0.001 0.000 0.209 147 K C 2.072 178.487 176.600 -0.308 0.000 1.048 147 K CA 2.103 58.264 56.287 -0.210 0.000 0.926 147 K CB -0.227 32.195 32.500 -0.130 0.000 0.713 147 K HN 0.256 nan 8.250 nan 0.000 0.444 148 M N -0.580 118.976 119.600 -0.073 0.000 2.132 148 M HA -0.039 4.442 4.480 0.001 0.000 0.263 148 M C 2.176 178.485 176.300 0.016 0.000 1.065 148 M CA 1.745 57.065 55.300 0.033 0.000 1.122 148 M CB -0.439 32.248 32.600 0.145 0.000 1.365 148 M HN 0.446 nan 8.290 nan 0.000 0.411 149 G N 0.283 109.077 108.800 -0.009 0.000 2.446 149 G HA2 -0.242 3.719 3.960 0.001 0.000 0.217 149 G HA3 -0.242 3.719 3.960 0.001 0.000 0.217 149 G C 0.976 175.865 174.900 -0.018 0.000 1.168 149 G CA 1.307 46.403 45.100 -0.008 0.000 0.771 149 G HN 0.358 nan 8.290 nan 0.000 0.551 150 D N 0.018 120.383 120.400 -0.058 0.000 2.149 150 D HA -0.077 4.564 4.640 0.001 0.000 0.198 150 D C 2.187 178.524 176.300 0.062 0.000 0.990 150 D CA 0.869 54.848 54.000 -0.034 0.000 0.839 150 D CB -0.339 40.407 40.800 -0.091 0.000 0.948 150 D HN 0.291 nan 8.370 nan 0.000 0.460 151 H N 0.032 119.106 119.070 0.006 0.000 2.326 151 H HA -0.001 4.555 4.556 0.001 0.000 0.301 151 H C 2.136 177.356 175.328 -0.180 0.000 1.081 151 H CA 0.410 56.447 56.048 -0.017 0.000 1.334 151 H CB -0.424 29.330 29.762 -0.014 0.000 1.385 151 H HN 0.067 nan 8.280 nan 0.000 0.504 152 L N 0.390 121.626 121.223 0.022 0.000 2.012 152 L HA -0.161 4.180 4.340 0.001 0.000 0.210 152 L C 2.414 179.259 176.870 -0.041 0.000 1.073 152 L CA 1.681 56.500 54.840 -0.036 0.000 0.748 152 L CB -1.554 40.505 42.059 0.001 0.000 0.891 152 L HN 0.269 nan 8.230 nan 0.000 0.431 153 T N 0.045 114.588 114.554 -0.019 0.000 2.635 153 T HA -0.199 4.152 4.350 0.001 0.000 0.267 153 T C 1.742 176.450 174.700 0.013 0.000 1.040 153 T CA 1.579 63.675 62.100 -0.006 0.000 1.156 153 T CB -0.230 68.634 68.868 -0.006 0.000 0.863 153 T HN 0.354 nan 8.240 nan 0.000 0.430 154 N N 0.883 119.575 118.700 -0.015 0.000 2.309 154 N HA 0.035 4.776 4.740 0.001 0.000 0.182 154 N C 1.823 177.227 175.510 -0.176 0.000 1.018 154 N CA 0.725 53.756 53.050 -0.031 0.000 0.876 154 N CB -0.193 38.342 38.487 0.080 0.000 0.972 154 N HN 0.365 nan 8.380 nan 0.000 0.434 155 L N -0.015 121.013 121.223 -0.324 0.000 2.240 155 L HA -0.091 4.249 4.340 0.001 0.000 0.211 155 L C 2.447 179.240 176.870 -0.128 0.000 1.106 155 L CA 0.711 55.324 54.840 -0.379 0.000 0.793 155 L CB -0.375 41.403 42.059 -0.469 0.000 0.927 155 L HN 0.301 nan 8.230 nan 0.000 0.446 156 H N 0.770 119.760 119.070 -0.133 0.000 2.415 156 H HA -0.106 4.451 4.556 0.001 0.000 0.297 156 H C 2.211 177.508 175.328 -0.051 0.000 1.048 156 H CA 1.057 57.063 56.048 -0.071 0.000 1.365 156 H CB 0.281 30.014 29.762 -0.049 0.000 1.421 156 H HN 0.208 nan 8.280 nan 0.000 0.533 157 R N 0.312 120.855 120.500 0.071 0.000 2.285 157 R HA -0.062 4.279 4.340 0.001 0.000 0.213 157 R C 0.513 176.791 176.300 -0.037 0.000 1.068 157 R CA 0.432 56.550 56.100 0.031 0.000 1.004 157 R CB 0.047 30.382 30.300 0.057 0.000 0.873 157 R HN 0.146 nan 8.270 nan 0.000 0.467 158 L N 1.208 122.393 121.223 -0.063 0.000 2.928 158 L HA 0.357 4.698 4.340 0.001 0.000 0.246 158 L C 0.444 177.268 176.870 -0.076 0.000 1.239 158 L CA 0.010 54.818 54.840 -0.054 0.000 1.035 158 L CB 0.288 42.317 42.059 -0.050 0.000 1.360 158 L HN 0.142 nan 8.230 nan 0.000 0.529 159 G N -0.958 107.762 108.800 -0.134 0.000 2.636 159 G HA2 0.374 4.334 3.960 0.001 0.000 0.246 159 G HA3 0.374 4.334 3.960 0.001 0.000 0.246 159 G C 0.639 175.488 174.900 -0.086 0.000 1.216 159 G CA 0.054 45.067 45.100 -0.145 0.000 0.854 159 G HN 0.376 nan 8.290 nan 0.000 0.572 160 G N 0.278 109.040 108.800 -0.063 0.000 2.744 160 G HA2 0.303 4.263 3.960 0.001 0.000 0.257 160 G HA3 0.303 4.263 3.960 0.001 0.000 0.257 160 G C -0.027 174.851 174.900 -0.038 0.000 1.244 160 G CA 0.061 45.139 45.100 -0.036 0.000 0.916 160 G HN 0.544 nan 8.290 nan 0.000 0.564 161 P HA -0.043 nan 4.420 nan 0.000 0.221 161 P C 0.644 177.940 177.300 -0.007 0.000 1.145 161 P CA 0.870 63.962 63.100 -0.012 0.000 0.795 161 P CB 0.363 32.057 31.700 -0.010 0.000 0.775 162 E N -0.295 119.901 120.200 -0.006 0.000 2.304 162 E HA 0.253 4.604 4.350 0.001 0.000 0.212 162 E C 1.535 178.141 176.600 0.010 0.000 1.185 162 E CA -0.189 56.214 56.400 0.004 0.000 1.326 162 E CB -0.064 29.640 29.700 0.006 0.000 1.283 162 E HN 0.227 nan 8.360 nan 0.000 0.440 163 A N 0.645 123.467 122.820 0.004 0.000 1.908 163 A HA -0.135 4.185 4.320 0.001 0.000 0.218 163 A C 2.301 179.908 177.584 0.037 0.000 1.181 163 A CA 1.849 53.891 52.037 0.008 0.000 0.627 163 A CB -0.819 18.182 19.000 0.002 0.000 0.818 163 A HN 0.410 nan 8.150 nan 0.000 0.445 164 G N -0.265 108.559 108.800 0.040 0.000 2.440 164 G HA2 -0.190 3.770 3.960 0.001 0.000 0.218 164 G HA3 -0.190 3.770 3.960 0.001 0.000 0.218 164 G C 1.489 176.439 174.900 0.083 0.000 1.154 164 G CA 1.294 46.430 45.100 0.059 0.000 0.767 164 G HN 0.518 nan 8.290 nan 0.000 0.552 165 L N 1.559 122.820 121.223 0.064 0.000 2.046 165 L HA 0.171 4.512 4.340 0.001 0.000 0.208 165 L C 2.785 179.741 176.870 0.143 0.000 1.077 165 L CA 2.333 57.227 54.840 0.091 0.000 0.747 165 L CB -1.018 41.073 42.059 0.053 0.000 0.896 165 L HN 0.159 nan 8.230 nan 0.000 0.432 166 G N -1.267 107.589 108.800 0.094 0.000 2.418 166 G HA2 -0.307 3.653 3.960 0.001 0.000 0.217 166 G HA3 -0.307 3.653 3.960 0.001 0.000 0.217 166 G C 1.506 176.477 174.900 0.119 0.000 1.158 166 G CA 0.757 45.909 45.100 0.087 0.000 0.771 166 G HN 0.524 nan 8.290 nan 0.000 0.545 167 E N -0.659 119.613 120.200 0.120 0.000 2.058 167 E HA -0.216 4.135 4.350 0.001 0.000 0.194 167 E C 2.047 178.759 176.600 0.188 0.000 0.997 167 E CA 1.064 57.553 56.400 0.147 0.000 0.801 167 E CB -0.318 29.470 29.700 0.147 0.000 0.746 167 E HN 0.578 nan 8.360 nan 0.000 0.450 168 Y N 0.850 121.192 120.300 0.070 0.000 2.181 168 Y HA -0.194 4.357 4.550 0.001 0.000 0.288 168 Y C 1.879 177.803 175.900 0.039 0.000 1.146 168 Y CA 1.485 59.613 58.100 0.046 0.000 1.164 168 Y CB -0.097 38.378 38.460 0.026 0.000 0.982 168 Y HN 0.028 nan 8.280 nan 0.000 0.515 169 L N -1.127 120.123 121.223 0.045 0.000 2.046 169 L HA -0.204 4.137 4.340 0.001 0.000 0.208 169 L C 2.332 179.164 176.870 -0.063 0.000 1.077 169 L CA 1.523 56.335 54.840 -0.048 0.000 0.747 169 L CB -0.723 41.386 42.059 0.082 0.000 0.896 169 L HN 0.312 nan 8.230 nan 0.000 0.432 170 F N 1.037 120.909 119.950 -0.129 0.000 2.102 170 F HA -0.242 4.286 4.527 0.001 0.000 0.298 170 F C 2.687 178.359 175.800 -0.213 0.000 1.105 170 F CA 1.802 59.708 58.000 -0.157 0.000 1.239 170 F CB -0.260 38.652 39.000 -0.147 0.000 0.991 170 F HN 0.073 nan 8.300 nan 0.000 0.474 171 E N 0.434 120.524 120.200 -0.182 0.000 2.118 171 E HA -0.215 4.136 4.350 0.001 0.000 0.195 171 E C 2.285 178.687 176.600 -0.329 0.000 0.992 171 E CA 1.079 57.306 56.400 -0.288 0.000 0.804 171 E CB -0.086 29.520 29.700 -0.157 0.000 0.741 171 E HN 0.324 nan 8.360 nan 0.000 0.458 172 R N -0.301 119.976 120.500 -0.371 0.000 2.062 172 R HA -0.028 4.313 4.340 0.001 0.000 0.226 172 R C 2.283 178.461 176.300 -0.204 0.000 1.125 172 R CA 0.618 56.527 56.100 -0.318 0.000 0.966 172 R CB -0.427 29.576 30.300 -0.495 0.000 0.861 172 R HN 0.206 nan 8.270 nan 0.000 0.433 173 L N -0.393 120.693 121.223 -0.227 0.000 2.416 173 L HA 0.111 4.452 4.340 0.001 0.000 0.216 173 L C 1.812 178.543 176.870 -0.231 0.000 1.098 173 L CA 1.365 56.101 54.840 -0.173 0.000 0.840 173 L CB -0.412 41.585 42.059 -0.105 0.000 0.981 173 L HN 0.086 nan 8.230 nan 0.000 0.462 174 T N -1.239 113.059 114.554 -0.426 0.000 3.234 174 T HA 0.147 4.498 4.350 0.001 0.000 0.235 174 T C 1.803 176.183 174.700 -0.533 0.000 0.971 174 T CA 0.151 61.942 62.100 -0.516 0.000 1.292 174 T CB -0.002 68.343 68.868 -0.872 0.000 0.994 174 T HN 0.016 nan 8.240 nan 0.000 0.412 175 L N 0.618 121.369 121.223 -0.787 0.000 2.191 175 L HA 0.042 4.383 4.340 0.001 0.000 0.212 175 L C 0.445 177.134 176.870 -0.300 0.000 1.103 175 L CA 0.729 55.248 54.840 -0.536 0.000 0.769 175 L CB -0.609 41.089 42.059 -0.601 0.000 0.908 175 L HN 0.341 nan 8.230 nan 0.000 0.438 176 K N 0.655 120.889 120.400 -0.277 0.000 6.706 176 K HA -0.201 4.120 4.320 0.001 0.000 0.669 176 K C 0.407 176.915 176.600 -0.154 0.000 2.465 176 K CA 0.520 56.707 56.287 -0.166 0.000 1.801 176 K CB -0.277 32.093 32.500 -0.217 0.000 1.883 176 K HN 0.389 nan 8.250 nan 0.000 0.285 177 H N 1.767 120.746 119.070 -0.152 0.000 5.271 177 H HA 0.035 4.592 4.556 0.001 0.000 0.157 177 H C -0.094 175.228 175.328 -0.009 0.000 0.680 177 H CA 0.544 56.520 56.048 -0.121 0.000 1.275 177 H CB -0.433 29.259 29.762 -0.116 0.000 1.393 177 H HN 0.424 nan 8.280 nan 0.000 0.983 178 D N 0.000 120.310 120.400 -0.149 0.000 6.856 178 D HA 0.000 4.641 4.640 0.001 0.000 0.175 178 D CA 0.000 53.930 54.000 -0.116 0.000 0.868 178 D CB 0.000 40.654 40.800 -0.244 0.000 0.688 178 D HN 0.000 nan 8.370 nan 0.000 0.683