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 1fha_1_A DATA FIRST_RESID 5 DATA SEQUENCE TSQVRQNYHQ DSEAAINRQI NLELYASYVY LSMSYYFDRD DVALKNFAKY DATA SEQUENCE FLHQSHEERE HAEKLMKLQN QRGGRIFLQD IQKPDCDDWE SGLNAMECAL DATA SEQUENCE HLEKNVNQSL LELHKLATDK NDPHLCDFIE THYLNEQVKA IKELGDHVTN DATA SEQUENCE LRKMGAPXXX XXXXXESGLA EYLFDKHTLG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.701 174.700 0.001 0.000 1.109 5 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 5 T CB 0.000 nan 68.868 nan 0.000 0.612 6 S N 0.339 116.042 115.700 0.005 0.000 2.560 6 S HA 0.208 4.676 4.470 -0.002 0.000 0.284 6 S C 1.625 176.223 174.600 -0.004 0.000 1.327 6 S CA 0.939 59.139 58.200 -0.000 0.000 1.055 6 S CB 0.556 63.756 63.200 0.000 0.000 0.868 6 S HN 0.945 nan 8.310 nan 0.000 0.506 7 Q N 3.240 123.035 119.800 -0.009 0.000 2.364 7 Q HA -0.032 4.307 4.340 -0.002 0.000 0.207 7 Q C 1.240 177.230 176.000 -0.017 0.000 0.970 7 Q CA 1.284 57.081 55.803 -0.011 0.000 0.888 7 Q CB -0.126 28.605 28.738 -0.012 0.000 0.951 7 Q HN 0.544 nan 8.270 nan 0.000 0.469 8 V N 0.496 120.397 119.914 -0.023 0.000 3.307 8 V HA 0.053 4.172 4.120 -0.002 0.000 0.253 8 V C 1.152 177.222 176.094 -0.040 0.000 1.149 8 V CA 0.004 62.282 62.300 -0.037 0.000 1.112 8 V CB -0.053 31.743 31.823 -0.046 0.000 0.777 8 V HN 0.267 nan 8.190 nan 0.000 0.464 9 R N 1.870 122.359 120.500 -0.019 0.000 2.484 9 R HA 0.126 4.465 4.340 -0.002 0.000 0.293 9 R C -0.113 176.197 176.300 0.015 0.000 1.023 9 R CA 0.509 56.613 56.100 0.008 0.000 1.037 9 R CB 0.086 30.413 30.300 0.046 0.000 0.951 9 R HN 0.447 nan 8.270 nan 0.000 0.418 10 Q N 3.895 123.710 119.800 0.026 0.000 2.313 10 Q HA 0.050 4.388 4.340 -0.002 0.000 0.255 10 Q C -1.098 174.942 176.000 0.067 0.000 0.944 10 Q CA -0.535 55.285 55.803 0.029 0.000 0.881 10 Q CB 1.073 29.809 28.738 -0.005 0.000 1.375 10 Q HN 0.784 nan 8.270 nan 0.000 0.422 11 N N 2.409 121.160 118.700 0.085 0.000 2.735 11 N HA -0.262 4.477 4.740 -0.002 0.000 0.248 11 N C -2.210 173.419 175.510 0.199 0.000 1.083 11 N CA 0.953 54.070 53.050 0.111 0.000 0.703 11 N CB -0.914 37.623 38.487 0.083 0.000 1.005 11 N HN 0.574 nan 8.380 nan 0.000 0.550 12 Y N 1.101 121.418 120.300 0.028 0.000 2.402 12 Y HA 0.417 4.965 4.550 -0.002 0.000 0.332 12 Y C 0.112 176.041 175.900 0.048 0.000 0.960 12 Y CA -1.279 56.845 58.100 0.039 0.000 1.228 12 Y CB 0.339 38.806 38.460 0.011 0.000 1.120 12 Y HN 0.282 nan 8.280 nan 0.000 0.491 13 H N 3.693 122.624 119.070 -0.232 0.000 2.562 13 H HA 0.333 4.888 4.556 -0.002 0.000 0.352 13 H C 1.295 176.407 175.328 -0.360 0.000 1.125 13 H CA 0.849 56.761 56.048 -0.227 0.000 1.379 13 H CB 1.577 31.256 29.762 -0.138 0.000 1.464 13 H HN 0.857 nan 8.280 nan 0.000 0.563 14 Q N 2.891 122.474 119.800 -0.360 0.000 2.077 14 Q HA -0.236 4.103 4.340 -0.002 0.000 0.206 14 Q C 1.666 177.631 176.000 -0.058 0.000 0.989 14 Q CA 2.244 57.922 55.803 -0.208 0.000 0.853 14 Q CB -0.655 27.950 28.738 -0.221 0.000 0.907 14 Q HN 0.882 nan 8.270 nan 0.000 0.418 15 D N -0.267 120.257 120.400 0.206 0.000 2.144 15 D HA -0.070 4.568 4.640 -0.002 0.000 0.199 15 D C 2.190 178.466 176.300 -0.039 0.000 0.984 15 D CA 1.566 55.618 54.000 0.087 0.000 0.834 15 D CB -0.227 40.612 40.800 0.065 0.000 0.955 15 D HN 0.513 nan 8.370 nan 0.000 0.465 16 S N 0.350 115.989 115.700 -0.100 0.000 2.355 16 S HA -0.178 4.291 4.470 -0.002 0.000 0.222 16 S C 1.859 176.318 174.600 -0.235 0.000 1.031 16 S CA 1.153 59.239 58.200 -0.189 0.000 0.993 16 S CB -0.166 62.872 63.200 -0.270 0.000 0.859 16 S HN 0.399 nan 8.310 nan 0.000 0.453 17 E N 1.511 121.457 120.200 -0.424 0.000 2.038 17 E HA -0.206 4.143 4.350 -0.002 0.000 0.195 17 E C 2.124 178.684 176.600 -0.066 0.000 1.000 17 E CA 1.240 57.498 56.400 -0.238 0.000 0.803 17 E CB -0.341 29.209 29.700 -0.249 0.000 0.750 17 E HN 0.450 nan 8.360 nan 0.000 0.448 18 A N 1.103 123.883 122.820 -0.067 0.000 1.908 18 A HA -0.110 4.209 4.320 -0.002 0.000 0.218 18 A C 2.415 179.989 177.584 -0.017 0.000 1.181 18 A CA 1.976 53.996 52.037 -0.029 0.000 0.627 18 A CB -0.838 18.146 19.000 -0.027 0.000 0.818 18 A HN 0.461 nan 8.150 nan 0.000 0.445 19 A N -0.248 122.558 122.820 -0.024 0.000 1.969 19 A HA -0.010 4.308 4.320 -0.002 0.000 0.218 19 A C 2.014 179.597 177.584 -0.002 0.000 1.169 19 A CA 1.408 53.437 52.037 -0.014 0.000 0.635 19 A CB -0.422 18.566 19.000 -0.020 0.000 0.810 19 A HN 0.432 nan 8.150 nan 0.000 0.445 20 I N 0.517 121.093 120.570 0.009 0.000 2.202 20 I HA -0.197 3.972 4.170 -0.002 0.000 0.242 20 I C 1.863 177.995 176.117 0.025 0.000 1.091 20 I CA 1.229 62.546 61.300 0.028 0.000 1.368 20 I CB -1.401 36.645 38.000 0.077 0.000 1.058 20 I HN 0.327 nan 8.210 nan 0.000 0.410 21 N N 1.304 120.018 118.700 0.025 0.000 2.149 21 N HA -0.197 4.542 4.740 -0.002 0.000 0.188 21 N C 2.091 177.614 175.510 0.021 0.000 1.019 21 N CA 1.981 55.046 53.050 0.025 0.000 0.857 21 N CB -0.437 38.062 38.487 0.020 0.000 0.997 21 N HN 0.426 nan 8.380 nan 0.000 0.426 22 R N 1.050 121.558 120.500 0.013 0.000 2.075 22 R HA -0.022 4.317 4.340 -0.002 0.000 0.232 22 R C 2.130 178.442 176.300 0.020 0.000 1.126 22 R CA 1.653 57.760 56.100 0.011 0.000 0.963 22 R CB -1.320 28.981 30.300 0.002 0.000 0.858 22 R HN 0.236 nan 8.270 nan 0.000 0.435 23 Q N 0.315 120.124 119.800 0.015 0.000 2.084 23 Q HA 0.026 4.365 4.340 -0.002 0.000 0.202 23 Q C 2.020 178.046 176.000 0.043 0.000 0.978 23 Q CA 1.868 57.679 55.803 0.015 0.000 0.844 23 Q CB -0.340 28.381 28.738 -0.028 0.000 0.898 23 Q HN 0.683 nan 8.270 nan 0.000 0.426 24 I N 0.705 121.303 120.570 0.046 0.000 2.264 24 I HA -0.312 3.856 4.170 -0.002 0.000 0.248 24 I C 2.380 178.548 176.117 0.086 0.000 1.111 24 I CA 1.390 62.732 61.300 0.070 0.000 1.382 24 I CB -0.445 37.592 38.000 0.061 0.000 1.060 24 I HN 0.397 nan 8.210 nan 0.000 0.418 25 N N 1.084 119.828 118.700 0.073 0.000 2.171 25 N HA -0.153 4.585 4.740 -0.002 0.000 0.184 25 N C 2.079 177.667 175.510 0.130 0.000 1.021 25 N CA 1.060 54.160 53.050 0.084 0.000 0.854 25 N CB 0.016 38.534 38.487 0.051 0.000 0.994 25 N HN 0.340 nan 8.380 nan 0.000 0.426 26 L N 1.474 122.765 121.223 0.114 0.000 2.042 26 L HA -0.143 4.196 4.340 -0.002 0.000 0.210 26 L C 2.131 179.140 176.870 0.231 0.000 1.076 26 L CA 1.448 56.383 54.840 0.158 0.000 0.749 26 L CB -0.320 41.801 42.059 0.103 0.000 0.893 26 L HN 0.213 nan 8.230 nan 0.000 0.432 27 E N -0.088 120.225 120.200 0.189 0.000 2.106 27 E HA -0.208 4.141 4.350 -0.002 0.000 0.192 27 E C 2.303 179.022 176.600 0.197 0.000 0.984 27 E CA 0.931 57.460 56.400 0.215 0.000 0.806 27 E CB -0.215 29.623 29.700 0.230 0.000 0.750 27 E HN 0.535 nan 8.360 nan 0.000 0.458 28 L N 0.065 121.393 121.223 0.176 0.000 2.046 28 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 28 L C 2.624 179.600 176.870 0.177 0.000 1.077 28 L CA 1.315 56.241 54.840 0.143 0.000 0.747 28 L CB -0.506 41.617 42.059 0.106 0.000 0.896 28 L HN 0.141 nan 8.230 nan 0.000 0.432 29 Y N 0.674 121.044 120.300 0.117 0.000 2.200 29 Y HA -0.235 4.314 4.550 -0.002 0.000 0.290 29 Y C 2.441 178.429 175.900 0.146 0.000 1.137 29 Y CA 1.266 59.457 58.100 0.152 0.000 1.163 29 Y CB -0.261 38.265 38.460 0.110 0.000 0.988 29 Y HN 0.090 nan 8.280 nan 0.000 0.518 30 A N -0.955 121.899 122.820 0.058 0.000 1.933 30 A HA -0.177 4.142 4.320 -0.002 0.000 0.218 30 A C 2.485 180.070 177.584 0.002 0.000 1.175 30 A CA 1.768 53.771 52.037 -0.057 0.000 0.628 30 A CB -1.322 17.754 19.000 0.127 0.000 0.814 30 A HN 0.512 nan 8.150 nan 0.000 0.444 31 S N -1.958 113.812 115.700 0.117 0.000 2.368 31 S HA -0.171 4.297 4.470 -0.002 0.000 0.225 31 S C 1.944 176.648 174.600 0.174 0.000 1.030 31 S CA 1.470 59.769 58.200 0.164 0.000 0.999 31 S CB -0.514 62.759 63.200 0.122 0.000 0.844 31 S HN 0.594 nan 8.310 nan 0.000 0.459 32 Y N 2.267 122.533 120.300 -0.057 0.000 2.145 32 Y HA -0.062 4.487 4.550 -0.002 0.000 0.286 32 Y C 2.447 178.270 175.900 -0.128 0.000 1.145 32 Y CA 0.895 58.950 58.100 -0.075 0.000 1.148 32 Y CB -1.041 37.371 38.460 -0.081 0.000 0.981 32 Y HN 0.101 nan 8.280 nan 0.000 0.507 33 V N -0.617 119.144 119.914 -0.255 0.000 2.252 33 V HA -0.372 3.747 4.120 -0.002 0.000 0.249 33 V C 2.172 178.072 176.094 -0.324 0.000 1.056 33 V CA 2.309 64.389 62.300 -0.366 0.000 1.022 33 V CB -1.091 30.393 31.823 -0.565 0.000 0.641 33 V HN 0.332 nan 8.190 nan 0.000 0.445 34 Y N -0.617 119.565 120.300 -0.197 0.000 2.224 34 Y HA -0.188 4.361 4.550 -0.002 0.000 0.289 34 Y C 2.163 178.019 175.900 -0.073 0.000 1.146 34 Y CA 1.413 59.404 58.100 -0.181 0.000 1.182 34 Y CB -0.697 37.708 38.460 -0.092 0.000 0.983 34 Y HN 0.208 nan 8.280 nan 0.000 0.524 35 L N -0.989 120.337 121.223 0.171 0.000 2.046 35 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 35 L C 2.586 179.606 176.870 0.251 0.000 1.077 35 L CA 2.073 57.048 54.840 0.226 0.000 0.747 35 L CB -0.976 41.242 42.059 0.266 0.000 0.896 35 L HN 0.167 nan 8.230 nan 0.000 0.432 36 S N -0.846 114.928 115.700 0.124 0.000 2.348 36 S HA -0.228 4.240 4.470 -0.002 0.000 0.221 36 S C 2.071 176.763 174.600 0.154 0.000 1.033 36 S CA 1.746 60.039 58.200 0.155 0.000 1.010 36 S CB -0.284 62.993 63.200 0.128 0.000 0.891 36 S HN 0.518 nan 8.310 nan 0.000 0.442 37 M N 0.880 120.363 119.600 -0.196 0.000 2.108 37 M HA -0.108 4.371 4.480 -0.002 0.000 0.261 37 M C 2.578 178.989 176.300 0.184 0.000 1.066 37 M CA 1.701 56.712 55.300 -0.482 0.000 1.107 37 M CB -0.600 31.331 32.600 -1.114 0.000 1.356 37 M HN 0.476 nan 8.290 nan 0.000 0.406 38 S N -0.220 115.643 115.700 0.272 0.000 2.351 38 S HA -0.185 4.284 4.470 -0.002 0.000 0.220 38 S C 1.664 176.368 174.600 0.173 0.000 1.035 38 S CA 1.455 59.839 58.200 0.307 0.000 1.031 38 S CB -0.395 62.878 63.200 0.122 0.000 0.928 38 S HN 0.496 nan 8.310 nan 0.000 0.433 39 Y N 0.017 120.451 120.300 0.224 0.000 2.616 39 Y HA 0.033 4.581 4.550 -0.002 0.000 0.296 39 Y C 1.983 177.979 175.900 0.160 0.000 1.154 39 Y CA 0.850 59.054 58.100 0.173 0.000 1.325 39 Y CB -0.465 38.076 38.460 0.135 0.000 1.007 39 Y HN 0.527 nan 8.280 nan 0.000 0.542 40 Y N -0.934 119.458 120.300 0.154 0.000 2.220 40 Y HA -0.186 4.362 4.550 -0.002 0.000 0.291 40 Y C 1.406 177.204 175.900 -0.170 0.000 1.129 40 Y CA 1.352 59.439 58.100 -0.021 0.000 1.161 40 Y CB -0.623 37.800 38.460 -0.062 0.000 0.997 40 Y HN 0.037 nan 8.280 nan 0.000 0.522 41 F N 0.106 120.124 119.950 0.114 0.000 2.748 41 F HA 0.020 4.546 4.527 -0.002 0.000 0.299 41 F C 1.732 177.513 175.800 -0.032 0.000 1.154 41 F CA 1.216 59.224 58.000 0.013 0.000 1.446 41 F CB -0.283 38.833 39.000 0.193 0.000 1.112 41 F HN 0.160 nan 8.300 nan 0.000 0.584 42 D N -0.259 120.188 120.400 0.079 0.000 2.350 42 D HA 0.015 4.653 4.640 -0.002 0.000 0.213 42 D C 0.733 177.045 176.300 0.019 0.000 1.031 42 D CA 0.074 54.099 54.000 0.042 0.000 0.861 42 D CB 0.227 41.026 40.800 -0.002 0.000 0.926 42 D HN 0.034 nan 8.370 nan 0.000 0.520 43 R N 0.253 120.720 120.500 -0.056 0.000 2.643 43 R HA 0.120 4.458 4.340 -0.002 0.000 0.270 43 R C 1.032 177.295 176.300 -0.062 0.000 1.061 43 R CA 0.547 56.601 56.100 -0.078 0.000 1.107 43 R CB 0.539 30.730 30.300 -0.181 0.000 0.999 43 R HN 0.272 nan 8.270 nan 0.000 0.460 44 D N 0.349 120.730 120.400 -0.031 0.000 2.264 44 D HA -0.175 4.464 4.640 -0.002 0.000 0.208 44 D C 0.500 176.782 176.300 -0.030 0.000 0.966 44 D CA 0.998 54.989 54.000 -0.015 0.000 0.864 44 D CB 0.118 40.918 40.800 -0.001 0.000 0.933 44 D HN 0.598 nan 8.370 nan 0.000 0.499 45 D N -0.104 120.259 120.400 -0.062 0.000 2.342 45 D HA 0.013 4.652 4.640 -0.002 0.000 0.221 45 D C 1.184 177.426 176.300 -0.097 0.000 1.101 45 D CA -0.171 53.792 54.000 -0.061 0.000 0.837 45 D CB 0.603 41.372 40.800 -0.052 0.000 0.938 45 D HN 0.346 nan 8.370 nan 0.000 0.508 46 V N 0.111 119.950 119.914 -0.126 0.000 3.449 46 V HA 0.386 4.504 4.120 -0.002 0.000 0.208 46 V C 0.820 176.907 176.094 -0.013 0.000 1.269 46 V CA 0.325 62.535 62.300 -0.151 0.000 1.301 46 V CB -0.501 31.047 31.823 -0.458 0.000 1.306 46 V HN 0.298 nan 8.190 nan 0.000 0.531 47 A N 1.177 124.000 122.820 0.005 0.000 2.466 47 A HA -0.200 4.119 4.320 -0.002 0.000 0.295 47 A C -0.114 177.544 177.584 0.124 0.000 1.465 47 A CA 0.900 52.977 52.037 0.067 0.000 0.744 47 A CB -1.984 17.047 19.000 0.052 0.000 1.098 47 A HN 0.507 nan 8.150 nan 0.000 0.402 48 L N -0.513 120.825 121.223 0.191 0.000 2.445 48 L HA 0.429 4.767 4.340 -0.002 0.000 0.252 48 L C 1.573 178.561 176.870 0.195 0.000 1.105 48 L CA -0.014 54.956 54.840 0.217 0.000 0.943 48 L CB 0.667 42.888 42.059 0.269 0.000 1.277 48 L HN 0.554 nan 8.230 nan 0.000 0.465 49 K N 1.460 121.914 120.400 0.091 0.000 2.211 49 K HA -0.162 4.157 4.320 -0.002 0.000 0.204 49 K C 1.276 177.869 176.600 -0.013 0.000 1.047 49 K CA 2.086 58.395 56.287 0.037 0.000 0.935 49 K CB -0.768 31.730 32.500 -0.003 0.000 0.728 49 K HN 0.690 nan 8.250 nan 0.000 0.452 50 N N -1.532 117.132 118.700 -0.060 0.000 2.395 50 N HA 0.160 4.899 4.740 -0.002 0.000 0.175 50 N C 1.529 176.885 175.510 -0.257 0.000 1.029 50 N CA 0.515 53.453 53.050 -0.186 0.000 0.897 50 N CB -0.011 38.307 38.487 -0.282 0.000 0.991 50 N HN 0.348 nan 8.380 nan 0.000 0.441 51 F N 1.797 121.566 119.950 -0.302 0.000 2.069 51 F HA -0.162 4.364 4.527 -0.002 0.000 0.298 51 F C 2.496 178.101 175.800 -0.325 0.000 1.113 51 F CA 1.309 59.002 58.000 -0.511 0.000 1.214 51 F CB -0.489 38.013 39.000 -0.831 0.000 0.978 51 F HN 0.023 nan 8.300 nan 0.000 0.474 52 A N 0.226 123.122 122.820 0.126 0.000 1.892 52 A HA -0.278 4.041 4.320 -0.002 0.000 0.218 52 A C 2.288 179.891 177.584 0.032 0.000 1.188 52 A CA 2.907 55.044 52.037 0.168 0.000 0.631 52 A CB -1.391 17.668 19.000 0.099 0.000 0.822 52 A HN 0.335 nan 8.150 nan 0.000 0.447 53 K N -1.465 118.915 120.400 -0.034 0.000 2.148 53 K HA -0.111 4.208 4.320 -0.002 0.000 0.204 53 K C 1.991 178.552 176.600 -0.066 0.000 1.050 53 K CA 1.578 57.832 56.287 -0.054 0.000 0.942 53 K CB -1.146 31.312 32.500 -0.070 0.000 0.724 53 K HN 0.714 nan 8.250 nan 0.000 0.446 54 Y N 0.148 120.275 120.300 -0.290 0.000 2.133 54 Y HA -0.064 4.485 4.550 -0.003 0.000 0.287 54 Y C 1.932 177.648 175.900 -0.307 0.000 1.134 54 Y CA 1.790 59.656 58.100 -0.389 0.000 1.133 54 Y CB -0.138 37.920 38.460 -0.671 0.000 0.987 54 Y HN 0.188 nan 8.280 nan 0.000 0.502 55 F N -0.480 119.421 119.950 -0.083 0.000 2.407 55 F HA -0.118 4.407 4.527 -0.002 0.000 0.299 55 F C 2.288 177.958 175.800 -0.216 0.000 1.097 55 F CA 0.553 58.448 58.000 -0.174 0.000 1.422 55 F CB -0.747 38.309 39.000 0.092 0.000 1.067 55 F HN 0.148 nan 8.300 nan 0.000 0.539 56 L N -0.556 120.651 121.223 -0.028 0.000 2.072 56 L HA -0.217 4.122 4.340 -0.002 0.000 0.205 56 L C 2.720 179.388 176.870 -0.337 0.000 1.079 56 L CA 1.572 56.319 54.840 -0.156 0.000 0.752 56 L CB -0.632 41.366 42.059 -0.102 0.000 0.906 56 L HN 0.269 nan 8.230 nan 0.000 0.436 57 H N -0.564 118.338 119.070 -0.280 0.000 2.357 57 H HA -0.193 4.361 4.556 -0.002 0.000 0.301 57 H C 2.070 177.200 175.328 -0.330 0.000 1.082 57 H CA 1.494 57.407 56.048 -0.226 0.000 1.342 57 H CB 0.404 30.052 29.762 -0.191 0.000 1.389 57 H HN 0.288 nan 8.280 nan 0.000 0.511 58 Q N 0.550 120.036 119.800 -0.523 0.000 2.124 58 Q HA -0.112 4.227 4.340 -0.002 0.000 0.202 58 Q C 2.708 178.346 176.000 -0.603 0.000 0.977 58 Q CA 1.509 56.854 55.803 -0.764 0.000 0.850 58 Q CB -0.563 27.441 28.738 -1.224 0.000 0.901 58 Q HN 0.327 nan 8.270 nan 0.000 0.429 59 S N -0.743 114.712 115.700 -0.408 0.000 2.356 59 S HA -0.190 4.279 4.470 -0.002 0.000 0.223 59 S C 1.687 176.184 174.600 -0.172 0.000 1.032 59 S CA 1.119 59.222 58.200 -0.162 0.000 1.005 59 S CB -0.208 62.918 63.200 -0.123 0.000 0.867 59 S HN 0.492 nan 8.310 nan 0.000 0.449 60 H N 0.976 119.953 119.070 -0.156 0.000 2.389 60 H HA 0.067 4.622 4.556 -0.002 0.000 0.299 60 H C 2.688 177.866 175.328 -0.251 0.000 1.081 60 H CA 1.664 57.614 56.048 -0.164 0.000 1.345 60 H CB -1.047 28.619 29.762 -0.159 0.000 1.393 60 H HN 0.724 nan 8.280 nan 0.000 0.520 61 E N 2.151 122.172 120.200 -0.298 0.000 2.038 61 E HA -0.191 4.157 4.350 -0.002 0.000 0.195 61 E C 2.077 178.345 176.600 -0.552 0.000 1.000 61 E CA 1.467 57.598 56.400 -0.449 0.000 0.803 61 E CB -0.431 28.949 29.700 -0.533 0.000 0.750 61 E HN 0.394 nan 8.360 nan 0.000 0.448 62 E N -0.217 119.766 120.200 -0.361 0.000 2.118 62 E HA -0.187 4.161 4.350 -0.002 0.000 0.195 62 E C 2.136 178.717 176.600 -0.032 0.000 0.992 62 E CA 1.600 57.905 56.400 -0.158 0.000 0.804 62 E CB -0.337 29.418 29.700 0.090 0.000 0.741 62 E HN 0.524 nan 8.360 nan 0.000 0.458 63 R N 1.138 121.627 120.500 -0.018 0.000 2.096 63 R HA -0.137 4.202 4.340 -0.002 0.000 0.235 63 R C 2.256 178.580 176.300 0.040 0.000 1.127 63 R CA 2.289 58.414 56.100 0.041 0.000 0.968 63 R CB -0.530 29.806 30.300 0.060 0.000 0.861 63 R HN 0.198 nan 8.270 nan 0.000 0.440 64 E N 0.012 120.196 120.200 -0.026 0.000 2.152 64 E HA -0.156 4.193 4.350 -0.002 0.000 0.192 64 E C 1.821 178.502 176.600 0.134 0.000 0.983 64 E CA 1.547 57.955 56.400 0.013 0.000 0.818 64 E CB -0.931 28.745 29.700 -0.039 0.000 0.758 64 E HN 0.845 nan 8.360 nan 0.000 0.467 65 H N -0.272 118.861 119.070 0.105 0.000 2.353 65 H HA 0.102 4.656 4.556 -0.002 0.000 0.300 65 H C 2.646 178.138 175.328 0.273 0.000 1.090 65 H CA 0.862 57.043 56.048 0.222 0.000 1.327 65 H CB 0.135 30.077 29.762 0.300 0.000 1.383 65 H HN 0.535 nan 8.280 nan 0.000 0.508 66 A N 1.178 124.179 122.820 0.302 0.000 1.898 66 A HA -0.174 4.145 4.320 -0.002 0.000 0.216 66 A C 2.092 179.775 177.584 0.167 0.000 1.181 66 A CA 1.509 53.670 52.037 0.207 0.000 0.620 66 A CB -0.258 18.829 19.000 0.146 0.000 0.819 66 A HN 0.423 nan 8.150 nan 0.000 0.442 67 E N -0.648 119.637 120.200 0.143 0.000 2.150 67 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 67 E C 2.013 178.687 176.600 0.122 0.000 0.985 67 E CA 1.226 57.689 56.400 0.104 0.000 0.814 67 E CB -0.064 29.681 29.700 0.075 0.000 0.752 67 E HN 0.607 nan 8.360 nan 0.000 0.466 68 K N 0.796 121.303 120.400 0.180 0.000 2.057 68 K HA -0.101 4.218 4.320 -0.002 0.000 0.206 68 K C 1.994 178.754 176.600 0.267 0.000 1.050 68 K CA 0.812 57.234 56.287 0.224 0.000 0.935 68 K CB 0.042 32.696 32.500 0.257 0.000 0.715 68 K HN 0.038 nan 8.250 nan 0.000 0.439 69 L N 0.081 121.470 121.223 0.275 0.000 2.156 69 L HA -0.114 4.225 4.340 -0.002 0.000 0.208 69 L C 2.438 179.350 176.870 0.071 0.000 1.095 69 L CA 0.947 55.890 54.840 0.172 0.000 0.770 69 L CB -0.264 41.873 42.059 0.131 0.000 0.914 69 L HN 0.271 nan 8.230 nan 0.000 0.439 70 M N -0.639 119.010 119.600 0.082 0.000 2.159 70 M HA -0.229 4.250 4.480 -0.002 0.000 0.263 70 M C 2.379 178.691 176.300 0.020 0.000 1.063 70 M CA 1.651 56.979 55.300 0.047 0.000 1.110 70 M CB -0.288 32.343 32.600 0.051 0.000 1.374 70 M HN 0.104 nan 8.290 nan 0.000 0.411 71 K N 0.605 121.022 120.400 0.029 0.000 2.057 71 K HA -0.165 4.154 4.320 -0.002 0.000 0.206 71 K C 1.963 178.531 176.600 -0.054 0.000 1.050 71 K CA 1.184 57.474 56.287 0.004 0.000 0.935 71 K CB -0.264 32.257 32.500 0.037 0.000 0.715 71 K HN 0.221 nan 8.250 nan 0.000 0.439 72 L N 1.629 122.788 121.223 -0.108 0.000 2.046 72 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 72 L C 2.488 179.222 176.870 -0.227 0.000 1.077 72 L CA 1.775 56.442 54.840 -0.289 0.000 0.747 72 L CB -0.479 41.196 42.059 -0.641 0.000 0.896 72 L HN 0.163 nan 8.230 nan 0.000 0.432 73 Q N -0.141 119.587 119.800 -0.121 0.000 2.050 73 Q HA -0.228 4.111 4.340 -0.002 0.000 0.202 73 Q C 2.057 178.007 176.000 -0.083 0.000 0.980 73 Q CA 2.235 58.004 55.803 -0.058 0.000 0.840 73 Q CB -0.264 28.488 28.738 0.025 0.000 0.898 73 Q HN 0.550 nan 8.270 nan 0.000 0.424 74 N N -0.124 118.538 118.700 -0.064 0.000 2.120 74 N HA -0.143 4.595 4.740 -0.002 0.000 0.188 74 N C 1.639 177.092 175.510 -0.095 0.000 1.024 74 N CA 1.359 54.376 53.050 -0.055 0.000 0.852 74 N CB -0.183 38.285 38.487 -0.032 0.000 1.003 74 N HN 0.425 nan 8.380 nan 0.000 0.424 75 Q N -0.057 119.668 119.800 -0.125 0.000 2.135 75 Q HA -0.011 4.327 4.340 -0.002 0.000 0.204 75 Q C 1.293 177.161 176.000 -0.220 0.000 0.981 75 Q CA 0.945 56.660 55.803 -0.148 0.000 0.856 75 Q CB 0.098 28.747 28.738 -0.147 0.000 0.902 75 Q HN 0.186 nan 8.270 nan 0.000 0.425 76 R N -0.948 119.352 120.500 -0.333 0.000 2.297 76 R HA 0.077 4.416 4.340 -0.002 0.000 0.197 76 R C 0.998 177.097 176.300 -0.334 0.000 0.943 76 R CA 0.755 56.544 56.100 -0.518 0.000 1.038 76 R CB 0.418 30.023 30.300 -1.157 0.000 0.957 76 R HN 0.431 nan 8.270 nan 0.000 0.484 77 G N 0.177 108.876 108.800 -0.168 0.000 2.132 77 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.228 77 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.228 77 G C 0.435 175.368 174.900 0.055 0.000 1.000 77 G CA 0.098 45.174 45.100 -0.040 0.000 0.693 77 G HN 0.588 nan 8.290 nan 0.000 0.515 78 G N -1.023 107.835 108.800 0.097 0.000 2.535 78 G HA2 0.680 4.639 3.960 -0.002 0.000 0.303 78 G HA3 0.680 4.639 3.960 -0.002 0.000 0.303 78 G C -0.237 174.715 174.900 0.087 0.000 1.237 78 G CA -0.808 44.411 45.100 0.199 0.000 0.986 78 G HN 0.320 nan 8.290 nan 0.000 0.494 79 R N -0.382 120.163 120.500 0.075 0.000 2.534 79 R HA 0.342 4.681 4.340 -0.002 0.000 0.301 79 R C -0.520 175.803 176.300 0.039 0.000 0.961 79 R CA -0.768 55.356 56.100 0.041 0.000 0.871 79 R CB 1.757 32.073 30.300 0.027 0.000 1.170 79 R HN 0.450 nan 8.270 nan 0.000 0.446 80 I N 2.738 123.326 120.570 0.031 0.000 2.471 80 I HA 0.255 4.424 4.170 -0.002 0.000 0.286 80 I C 0.430 176.560 176.117 0.021 0.000 1.079 80 I CA 0.229 61.546 61.300 0.028 0.000 1.398 80 I CB 0.326 38.342 38.000 0.026 0.000 1.403 80 I HN 0.382 nan 8.210 nan 0.000 0.530 81 F N 6.958 126.921 119.950 0.021 0.000 2.499 81 F HA 0.765 5.291 4.527 -0.002 0.000 0.333 81 F C -0.952 174.858 175.800 0.017 0.000 1.138 81 F CA -1.018 56.991 58.000 0.015 0.000 0.945 81 F CB 0.774 39.780 39.000 0.011 0.000 1.181 81 F HN 0.359 nan 8.300 nan 0.000 0.435 82 L N 3.115 124.348 121.223 0.016 0.000 2.344 82 L HA 0.841 5.179 4.340 -0.002 0.000 0.272 82 L C 0.357 177.236 176.870 0.015 0.000 1.035 82 L CA -0.840 54.011 54.840 0.018 0.000 0.807 82 L CB 1.531 43.600 42.059 0.017 0.000 1.237 82 L HN 0.988 nan 8.230 nan 0.000 0.442 83 Q N 0.341 120.152 119.800 0.018 0.000 2.552 83 Q HA 0.433 4.772 4.340 -0.002 0.000 0.289 83 Q C -1.046 174.967 176.000 0.022 0.000 1.097 83 Q CA -0.936 54.877 55.803 0.017 0.000 0.812 83 Q CB 1.001 29.747 28.738 0.014 0.000 1.460 83 Q HN 0.638 nan 8.270 nan 0.000 0.452 84 D N 0.200 120.613 120.400 0.023 0.000 2.400 84 D HA 0.281 4.920 4.640 -0.002 0.000 0.238 84 D C -0.253 176.079 176.300 0.053 0.000 1.157 84 D CA 0.361 54.380 54.000 0.031 0.000 0.889 84 D CB 0.645 41.465 40.800 0.034 0.000 1.199 84 D HN 0.542 nan 8.370 nan 0.000 0.436 85 I N 2.358 122.967 120.570 0.064 0.000 2.330 85 I HA 0.046 4.215 4.170 -0.002 0.000 0.286 85 I C 0.417 176.672 176.117 0.229 0.000 1.025 85 I CA -0.850 60.524 61.300 0.124 0.000 1.197 85 I CB 0.852 38.870 38.000 0.029 0.000 1.358 85 I HN -0.068 nan 8.210 nan 0.000 0.467 86 Q N 5.309 125.279 119.800 0.283 0.000 2.364 86 Q HA 0.141 4.480 4.340 -0.002 0.000 0.267 86 Q C 0.050 176.331 176.000 0.469 0.000 0.999 86 Q CA 0.035 56.013 55.803 0.292 0.000 0.886 86 Q CB 0.805 29.636 28.738 0.156 0.000 1.243 86 Q HN 0.441 nan 8.270 nan 0.000 0.415 87 K N 3.223 123.804 120.400 0.302 0.000 2.530 87 K HA -0.014 4.305 4.320 -0.002 0.000 0.280 87 K C -2.079 174.584 176.600 0.106 0.000 1.004 87 K CA -0.872 55.493 56.287 0.129 0.000 1.071 87 K CB -0.024 32.518 32.500 0.070 0.000 0.876 87 K HN 0.345 nan 8.250 nan 0.000 0.487 88 P HA 0.031 nan 4.420 nan 0.000 0.269 88 P C 0.185 177.473 177.300 -0.020 0.000 1.215 88 P CA 0.301 63.377 63.100 -0.041 0.000 0.780 88 P CB 0.431 32.040 31.700 -0.151 0.000 0.898 89 D N -0.029 120.379 120.400 0.012 0.000 2.224 89 D HA 0.022 4.661 4.640 -0.002 0.000 0.205 89 D C 1.156 177.292 176.300 -0.273 0.000 0.965 89 D CA 1.385 55.334 54.000 -0.084 0.000 0.852 89 D CB -0.473 40.310 40.800 -0.027 0.000 0.947 89 D HN 0.771 nan 8.370 nan 0.000 0.494 90 C N -0.860 118.118 119.300 -0.537 0.000 2.397 90 C HA 0.782 5.241 4.460 -0.002 0.000 0.343 90 C C 1.492 176.010 174.990 -0.788 0.000 1.188 90 C CA 0.594 59.072 59.018 -0.901 0.000 1.992 90 C CB 1.348 28.012 27.740 -1.792 0.000 2.358 90 C HN 0.463 nan 8.230 nan 0.000 0.518 91 D N 0.106 120.125 120.400 -0.635 0.000 2.514 91 D HA 0.458 5.096 4.640 -0.002 0.000 0.249 91 D C 0.452 176.505 176.300 -0.412 0.000 1.036 91 D CA 1.240 55.023 54.000 -0.362 0.000 0.911 91 D CB -0.257 40.426 40.800 -0.195 0.000 1.145 91 D HN 1.212 nan 8.370 nan 0.000 0.495 92 D N -1.399 118.668 120.400 -0.555 0.000 2.248 92 D HA 0.518 5.157 4.640 -0.002 0.000 0.246 92 D C -0.616 175.148 176.300 -0.894 0.000 1.027 92 D CA -0.694 53.000 54.000 -0.510 0.000 0.853 92 D CB 0.917 41.594 40.800 -0.204 0.000 1.243 92 D HN 0.474 nan 8.370 nan 0.000 0.462 93 W N 0.339 121.009 121.300 -1.050 0.000 2.846 93 W HA 0.463 5.122 4.660 -0.002 0.000 0.391 93 W C 1.817 178.042 176.519 -0.490 0.000 1.011 93 W CA 0.549 57.443 57.345 -0.753 0.000 1.832 93 W CB 0.126 29.120 29.460 -0.776 0.000 1.151 93 W HN 1.055 nan 8.180 nan 0.000 0.582 94 E N 0.301 120.388 120.200 -0.189 0.000 5.142 94 E HA -0.370 3.978 4.350 -0.002 0.000 0.169 94 E C 0.752 177.430 176.600 0.131 0.000 1.322 94 E CA 2.212 58.628 56.400 0.027 0.000 2.174 94 E CB -1.769 27.938 29.700 0.011 0.000 1.883 94 E HN 0.588 nan 8.360 nan 0.000 0.358 95 S N -3.769 112.028 115.700 0.163 0.000 2.636 95 S HA 0.663 5.132 4.470 -0.002 0.000 0.268 95 S C 1.446 176.218 174.600 0.287 0.000 1.159 95 S CA 0.325 58.642 58.200 0.194 0.000 0.815 95 S CB 1.138 64.404 63.200 0.110 0.000 1.130 95 S HN 1.557 nan 8.310 nan 0.000 0.471 96 G N 0.409 109.292 108.800 0.138 0.000 2.421 96 G HA2 -0.084 3.874 3.960 -0.002 0.000 0.216 96 G HA3 -0.084 3.874 3.960 -0.002 0.000 0.216 96 G C 1.231 176.198 174.900 0.112 0.000 1.171 96 G CA 1.127 46.142 45.100 -0.141 0.000 0.775 96 G HN 0.854 nan 8.290 nan 0.000 0.543 97 L N 1.058 122.333 121.223 0.086 0.000 2.056 97 L HA 0.054 4.393 4.340 -0.002 0.000 0.207 97 L C 2.224 179.176 176.870 0.137 0.000 1.078 97 L CA 2.420 57.315 54.840 0.092 0.000 0.749 97 L CB -0.885 41.194 42.059 0.034 0.000 0.901 97 L HN 0.254 nan 8.230 nan 0.000 0.433 98 N N -0.210 118.576 118.700 0.143 0.000 2.069 98 N HA -0.175 4.564 4.740 -0.002 0.000 0.191 98 N C 1.836 177.462 175.510 0.194 0.000 1.031 98 N CA 1.683 54.822 53.050 0.148 0.000 0.852 98 N CB -0.287 38.277 38.487 0.128 0.000 1.018 98 N HN 0.531 nan 8.380 nan 0.000 0.423 99 A N 0.257 123.224 122.820 0.246 0.000 1.933 99 A HA -0.119 4.200 4.320 -0.002 0.000 0.218 99 A C 2.146 179.842 177.584 0.187 0.000 1.175 99 A CA 1.262 53.401 52.037 0.169 0.000 0.628 99 A CB -0.437 18.756 19.000 0.321 0.000 0.814 99 A HN 0.301 nan 8.150 nan 0.000 0.444 100 M N -0.890 118.912 119.600 0.337 0.000 2.175 100 M HA -0.101 4.378 4.480 -0.002 0.000 0.264 100 M C 1.920 178.362 176.300 0.236 0.000 1.063 100 M CA 1.359 56.882 55.300 0.371 0.000 1.119 100 M CB -1.129 31.671 32.600 0.333 0.000 1.377 100 M HN 0.533 nan 8.290 nan 0.000 0.415 101 E N -0.512 119.794 120.200 0.177 0.000 2.106 101 E HA -0.196 4.153 4.350 -0.002 0.000 0.192 101 E C 2.203 178.877 176.600 0.123 0.000 0.984 101 E CA 1.140 57.619 56.400 0.132 0.000 0.806 101 E CB -0.007 29.758 29.700 0.107 0.000 0.750 101 E HN 0.557 nan 8.360 nan 0.000 0.458 102 C N 0.147 119.522 119.300 0.126 0.000 2.450 102 C HA 0.111 4.569 4.460 -0.002 0.000 0.279 102 C C 2.750 177.770 174.990 0.051 0.000 1.335 102 C CA 0.962 60.047 59.018 0.112 0.000 1.749 102 C CB -0.771 27.094 27.740 0.208 0.000 1.963 102 C HN 0.456 nan 8.230 nan 0.000 0.501 103 A N 0.252 123.105 122.820 0.056 0.000 1.968 103 A HA -0.011 4.308 4.320 -0.002 0.000 0.217 103 A C 2.049 179.726 177.584 0.155 0.000 1.169 103 A CA 1.592 53.683 52.037 0.091 0.000 0.638 103 A CB -0.732 18.463 19.000 0.326 0.000 0.812 103 A HN 0.621 nan 8.150 nan 0.000 0.446 104 L N -0.174 121.146 121.223 0.161 0.000 2.046 104 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 104 L C 2.609 179.543 176.870 0.106 0.000 1.077 104 L CA 3.001 57.924 54.840 0.138 0.000 0.747 104 L CB -1.223 40.909 42.059 0.122 0.000 0.896 104 L HN 0.614 nan 8.230 nan 0.000 0.432 105 H N -1.025 118.100 119.070 0.092 0.000 2.321 105 H HA -0.147 4.408 4.556 -0.002 0.000 0.300 105 H C 2.044 177.419 175.328 0.078 0.000 1.087 105 H CA 1.960 58.054 56.048 0.078 0.000 1.319 105 H CB -0.973 28.833 29.762 0.075 0.000 1.379 105 H HN 0.437 nan 8.280 nan 0.000 0.501 106 L N 0.931 122.195 121.223 0.069 0.000 1.989 106 L HA -0.153 4.186 4.340 -0.002 0.000 0.211 106 L C 2.169 179.096 176.870 0.095 0.000 1.071 106 L CA 2.426 57.303 54.840 0.062 0.000 0.749 106 L CB -0.527 41.507 42.059 -0.042 0.000 0.890 106 L HN 0.509 nan 8.230 nan 0.000 0.431 107 E N 0.012 120.282 120.200 0.116 0.000 2.110 107 E HA -0.225 4.124 4.350 -0.002 0.000 0.193 107 E C 2.225 178.891 176.600 0.109 0.000 0.988 107 E CA 1.208 57.692 56.400 0.140 0.000 0.804 107 E CB -0.183 29.617 29.700 0.166 0.000 0.745 107 E HN 0.583 nan 8.360 nan 0.000 0.458 108 K N 0.548 121.003 120.400 0.092 0.000 2.097 108 K HA -0.094 4.224 4.320 -0.002 0.000 0.206 108 K C 1.942 178.583 176.600 0.067 0.000 1.049 108 K CA 1.206 57.536 56.287 0.071 0.000 0.933 108 K CB -0.147 32.390 32.500 0.062 0.000 0.717 108 K HN 0.097 nan 8.250 nan 0.000 0.442 109 N N -0.055 118.688 118.700 0.073 0.000 2.188 109 N HA -0.130 4.609 4.740 -0.002 0.000 0.184 109 N C 1.601 177.156 175.510 0.074 0.000 1.018 109 N CA 0.739 53.830 53.050 0.067 0.000 0.858 109 N CB 0.154 38.684 38.487 0.072 0.000 0.989 109 N HN -0.090 nan 8.380 nan 0.000 0.426 110 V N 1.075 121.046 119.914 0.095 0.000 2.427 110 V HA -0.167 3.952 4.120 -0.002 0.000 0.248 110 V C 1.935 178.078 176.094 0.083 0.000 1.051 110 V CA 1.350 63.712 62.300 0.104 0.000 1.048 110 V CB -0.554 31.356 31.823 0.144 0.000 0.666 110 V HN 0.380 nan 8.190 nan 0.000 0.456 111 N N 0.049 118.796 118.700 0.078 0.000 2.244 111 N HA -0.187 4.551 4.740 -0.002 0.000 0.183 111 N C 1.830 177.367 175.510 0.045 0.000 1.016 111 N CA 1.259 54.346 53.050 0.061 0.000 0.866 111 N CB -0.152 38.369 38.487 0.057 0.000 0.980 111 N HN 0.424 nan 8.380 nan 0.000 0.430 112 Q N -0.056 119.769 119.800 0.042 0.000 2.079 112 Q HA -0.011 4.328 4.340 -0.002 0.000 0.200 112 Q C 2.081 178.100 176.000 0.031 0.000 0.974 112 Q CA 1.501 57.324 55.803 0.032 0.000 0.840 112 Q CB -0.791 27.965 28.738 0.030 0.000 0.898 112 Q HN 0.324 nan 8.270 nan 0.000 0.430 113 S N -0.933 114.788 115.700 0.034 0.000 2.356 113 S HA -0.100 4.369 4.470 -0.002 0.000 0.223 113 S C 1.814 176.431 174.600 0.027 0.000 1.032 113 S CA 1.226 59.443 58.200 0.028 0.000 1.005 113 S CB -0.298 62.921 63.200 0.031 0.000 0.867 113 S HN 0.483 nan 8.310 nan 0.000 0.449 114 L N 0.775 122.017 121.223 0.031 0.000 2.093 114 L HA -0.016 4.323 4.340 -0.002 0.000 0.208 114 L C 2.443 179.349 176.870 0.060 0.000 1.085 114 L CA 0.925 55.785 54.840 0.033 0.000 0.755 114 L CB -0.425 41.655 42.059 0.035 0.000 0.904 114 L HN 0.347 nan 8.230 nan 0.000 0.435 115 L N -0.616 120.634 121.223 0.046 0.000 2.141 115 L HA -0.206 4.133 4.340 -0.002 0.000 0.209 115 L C 2.409 179.321 176.870 0.070 0.000 1.094 115 L CA 1.194 56.060 54.840 0.043 0.000 0.763 115 L CB -0.339 41.729 42.059 0.015 0.000 0.908 115 L HN 0.277 nan 8.230 nan 0.000 0.437 116 E N -0.178 120.053 120.200 0.051 0.000 2.107 116 E HA -0.230 4.118 4.350 -0.002 0.000 0.191 116 E C 2.015 178.642 176.600 0.044 0.000 0.982 116 E CA 0.857 57.281 56.400 0.041 0.000 0.809 116 E CB -0.010 29.703 29.700 0.023 0.000 0.756 116 E HN 0.249 nan 8.360 nan 0.000 0.459 117 L N 0.624 121.876 121.223 0.049 0.000 2.109 117 L HA -0.152 4.186 4.340 -0.002 0.000 0.207 117 L C 2.226 179.129 176.870 0.054 0.000 1.086 117 L CA 1.856 56.717 54.840 0.036 0.000 0.760 117 L CB -0.533 41.541 42.059 0.025 0.000 0.910 117 L HN 0.216 nan 8.230 nan 0.000 0.437 118 H N -0.226 118.850 119.070 0.010 0.000 2.389 118 H HA -0.155 4.399 4.556 -0.002 0.000 0.299 118 H C 2.195 177.529 175.328 0.009 0.000 1.081 118 H CA 1.834 57.893 56.048 0.018 0.000 1.345 118 H CB 0.286 30.062 29.762 0.023 0.000 1.393 118 H HN 0.341 nan 8.280 nan 0.000 0.520 119 K N 0.828 121.326 120.400 0.163 0.000 2.148 119 K HA -0.061 4.258 4.320 -0.002 0.000 0.204 119 K C 2.427 179.026 176.600 -0.002 0.000 1.050 119 K CA 1.004 57.347 56.287 0.094 0.000 0.942 119 K CB -0.880 31.666 32.500 0.077 0.000 0.724 119 K HN 0.360 nan 8.250 nan 0.000 0.446 120 L N 0.792 122.002 121.223 -0.022 0.000 2.027 120 L HA 0.218 4.557 4.340 -0.002 0.000 0.206 120 L C 2.512 179.326 176.870 -0.094 0.000 1.074 120 L CA 2.446 57.249 54.840 -0.062 0.000 0.745 120 L CB -1.194 40.834 42.059 -0.053 0.000 0.898 120 L HN 0.306 nan 8.230 nan 0.000 0.433 121 A N -0.998 121.759 122.820 -0.105 0.000 1.917 121 A HA -0.251 4.068 4.320 -0.002 0.000 0.219 121 A C 2.266 179.776 177.584 -0.124 0.000 1.182 121 A CA 2.594 54.562 52.037 -0.116 0.000 0.633 121 A CB -1.437 17.474 19.000 -0.148 0.000 0.819 121 A HN 0.569 nan 8.150 nan 0.000 0.448 122 T N 0.132 114.590 114.554 -0.160 0.000 2.684 122 T HA -0.154 4.195 4.350 -0.002 0.000 0.267 122 T C 1.547 176.211 174.700 -0.058 0.000 1.036 122 T CA 1.640 63.680 62.100 -0.100 0.000 1.148 122 T CB -0.489 68.347 68.868 -0.053 0.000 0.863 122 T HN 0.467 nan 8.240 nan 0.000 0.436 123 D N 0.614 120.976 120.400 -0.063 0.000 2.178 123 D HA -0.044 4.595 4.640 -0.002 0.000 0.201 123 D C 1.940 178.190 176.300 -0.084 0.000 0.980 123 D CA 0.910 54.872 54.000 -0.064 0.000 0.842 123 D CB -0.065 40.691 40.800 -0.073 0.000 0.948 123 D HN 0.139 nan 8.370 nan 0.000 0.472 124 K N 0.692 121.029 120.400 -0.105 0.000 2.404 124 K HA 0.090 4.409 4.320 -0.002 0.000 0.194 124 K C -0.195 176.385 176.600 -0.033 0.000 1.023 124 K CA -0.214 56.006 56.287 -0.112 0.000 1.094 124 K CB -0.321 32.083 32.500 -0.160 0.000 0.841 124 K HN 0.077 nan 8.250 nan 0.000 0.523 125 N N 2.595 121.279 118.700 -0.027 0.000 2.671 125 N HA -0.205 4.533 4.740 -0.002 0.000 0.261 125 N C -0.901 174.624 175.510 0.025 0.000 1.053 125 N CA 0.722 53.772 53.050 0.000 0.000 0.732 125 N CB -0.873 37.621 38.487 0.012 0.000 0.887 125 N HN 0.234 nan 8.380 nan 0.000 0.546 126 D N 0.304 120.714 120.400 0.016 0.000 2.404 126 D HA 0.260 4.899 4.640 -0.002 0.000 0.267 126 D C -1.512 174.814 176.300 0.043 0.000 1.194 126 D CA -1.909 52.130 54.000 0.065 0.000 0.910 126 D CB 1.144 42.008 40.800 0.105 0.000 1.090 126 D HN 0.073 nan 8.370 nan 0.000 0.511 127 P HA -0.138 nan 4.420 nan 0.000 0.221 127 P C 1.344 178.694 177.300 0.084 0.000 1.150 127 P CA 0.824 63.956 63.100 0.054 0.000 0.800 127 P CB 0.143 31.880 31.700 0.062 0.000 0.787 128 H N 0.181 119.283 119.070 0.054 0.000 2.357 128 H HA -0.051 4.504 4.556 -0.002 0.000 0.301 128 H C 1.778 177.172 175.328 0.109 0.000 1.082 128 H CA 0.918 57.009 56.048 0.072 0.000 1.342 128 H CB -0.383 29.402 29.762 0.037 0.000 1.389 128 H HN -0.068 nan 8.280 nan 0.000 0.511 129 L N 0.946 122.146 121.223 -0.039 0.000 2.093 129 L HA -0.111 4.228 4.340 -0.002 0.000 0.208 129 L C 2.724 179.602 176.870 0.012 0.000 1.085 129 L CA 1.255 56.074 54.840 -0.034 0.000 0.755 129 L CB -1.175 40.933 42.059 0.083 0.000 0.904 129 L HN 0.339 nan 8.230 nan 0.000 0.435 130 C N -0.208 119.066 119.300 -0.042 0.000 2.413 130 C HA -0.197 4.262 4.460 -0.002 0.000 0.276 130 C C 2.550 177.602 174.990 0.103 0.000 1.236 130 C CA 1.303 60.272 59.018 -0.081 0.000 1.735 130 C CB -1.033 26.614 27.740 -0.155 0.000 2.031 130 C HN 0.721 nan 8.230 nan 0.000 0.474 131 D N -0.745 119.696 120.400 0.068 0.000 2.144 131 D HA -0.162 4.477 4.640 -0.002 0.000 0.200 131 D C 1.887 178.236 176.300 0.082 0.000 0.978 131 D CA 0.937 54.979 54.000 0.070 0.000 0.833 131 D CB -0.302 40.529 40.800 0.051 0.000 0.961 131 D HN 0.471 nan 8.370 nan 0.000 0.470 132 F N 0.748 120.668 119.950 -0.049 0.000 2.095 132 F HA -0.173 4.352 4.527 -0.002 0.000 0.298 132 F C 1.937 177.869 175.800 0.219 0.000 1.104 132 F CA 1.284 59.328 58.000 0.074 0.000 1.232 132 F CB -0.134 38.829 39.000 -0.061 0.000 0.987 132 F HN -0.010 nan 8.300 nan 0.000 0.475 133 I N 0.640 121.378 120.570 0.280 0.000 2.142 133 I HA -0.262 3.907 4.170 -0.002 0.000 0.240 133 I C 2.339 178.552 176.117 0.160 0.000 1.078 133 I CA 1.561 63.019 61.300 0.263 0.000 1.343 133 I CB -1.588 36.575 38.000 0.272 0.000 1.046 133 I HN 0.266 nan 8.210 nan 0.000 0.405 134 E N 0.290 120.567 120.200 0.128 0.000 2.058 134 E HA -0.198 4.151 4.350 -0.002 0.000 0.194 134 E C 2.105 178.665 176.600 -0.066 0.000 0.997 134 E CA 2.195 58.616 56.400 0.035 0.000 0.801 134 E CB -0.079 29.651 29.700 0.052 0.000 0.746 134 E HN 0.445 nan 8.360 nan 0.000 0.450 135 T N -0.553 113.915 114.554 -0.143 0.000 2.942 135 T HA -0.047 4.302 4.350 -0.002 0.000 0.265 135 T C 1.279 175.669 174.700 -0.516 0.000 1.062 135 T CA 0.857 62.754 62.100 -0.338 0.000 1.139 135 T CB -0.017 68.586 68.868 -0.443 0.000 0.883 135 T HN 0.252 nan 8.240 nan 0.000 0.468 136 H N -1.488 117.373 119.070 -0.350 0.000 2.750 136 H HA 0.256 4.810 4.556 -0.002 0.000 0.263 136 H C 0.884 175.759 175.328 -0.754 0.000 0.964 136 H CA 0.396 56.096 56.048 -0.580 0.000 1.205 136 H CB 0.625 29.869 29.762 -0.863 0.000 1.454 136 H HN 0.403 nan 8.280 nan 0.000 0.503 137 Y N -0.794 119.412 120.300 -0.157 0.000 2.664 137 Y HA 0.026 4.575 4.550 -0.002 0.000 0.278 137 Y C 2.012 177.850 175.900 -0.103 0.000 1.130 137 Y CA -0.144 57.865 58.100 -0.152 0.000 1.260 137 Y CB 0.133 38.529 38.460 -0.107 0.000 1.369 137 Y HN -0.078 nan 8.280 nan 0.000 0.499 138 L N 0.701 121.962 121.223 0.064 0.000 2.056 138 L HA -0.177 4.162 4.340 -0.002 0.000 0.207 138 L C 1.890 178.749 176.870 -0.018 0.000 1.078 138 L CA 1.712 56.561 54.840 0.015 0.000 0.749 138 L CB -1.116 40.935 42.059 -0.013 0.000 0.901 138 L HN 0.242 nan 8.230 nan 0.000 0.433 139 N N -0.494 118.178 118.700 -0.046 0.000 2.270 139 N HA -0.142 4.597 4.740 -0.002 0.000 0.181 139 N C 1.848 177.334 175.510 -0.040 0.000 1.016 139 N CA 1.254 54.276 53.050 -0.047 0.000 0.870 139 N CB 0.138 38.587 38.487 -0.063 0.000 0.979 139 N HN 0.435 nan 8.380 nan 0.000 0.431 140 E N 0.293 120.457 120.200 -0.059 0.000 2.106 140 E HA -0.141 4.207 4.350 -0.002 0.000 0.192 140 E C 1.883 178.487 176.600 0.006 0.000 0.984 140 E CA 1.076 57.451 56.400 -0.042 0.000 0.806 140 E CB -0.741 28.903 29.700 -0.093 0.000 0.750 140 E HN 0.290 nan 8.360 nan 0.000 0.458 141 Q N -0.202 119.606 119.800 0.013 0.000 2.079 141 Q HA -0.071 4.267 4.340 -0.002 0.000 0.200 141 Q C 2.632 178.656 176.000 0.039 0.000 0.974 141 Q CA 1.884 57.716 55.803 0.049 0.000 0.840 141 Q CB -0.574 28.200 28.738 0.060 0.000 0.898 141 Q HN 0.678 nan 8.270 nan 0.000 0.430 142 V N 0.044 119.968 119.914 0.017 0.000 2.667 142 V HA -0.155 3.963 4.120 -0.002 0.000 0.252 142 V C 2.122 178.224 176.094 0.012 0.000 1.065 142 V CA 2.116 64.424 62.300 0.013 0.000 1.083 142 V CB -0.560 31.263 31.823 0.001 0.000 0.692 142 V HN 0.385 nan 8.190 nan 0.000 0.468 143 K N 1.131 121.536 120.400 0.008 0.000 2.155 143 K HA 0.101 4.420 4.320 -0.002 0.000 0.203 143 K C 2.123 178.733 176.600 0.017 0.000 1.052 143 K CA 1.465 57.755 56.287 0.005 0.000 0.948 143 K CB -0.520 31.977 32.500 -0.004 0.000 0.728 143 K HN 0.502 nan 8.250 nan 0.000 0.448 144 A N 1.838 124.681 122.820 0.039 0.000 1.877 144 A HA -0.072 4.246 4.320 -0.002 0.000 0.216 144 A C 2.141 179.764 177.584 0.066 0.000 1.186 144 A CA 1.458 53.533 52.037 0.064 0.000 0.620 144 A CB -0.579 18.480 19.000 0.098 0.000 0.822 144 A HN 0.342 nan 8.150 nan 0.000 0.443 145 I N -0.630 119.976 120.570 0.061 0.000 2.226 145 I HA -0.229 3.940 4.170 -0.002 0.000 0.245 145 I C 2.492 178.626 176.117 0.028 0.000 1.100 145 I CA 1.763 63.097 61.300 0.057 0.000 1.374 145 I CB -0.155 37.876 38.000 0.052 0.000 1.057 145 I HN 0.249 nan 8.210 nan 0.000 0.413 146 K N 1.503 121.909 120.400 0.010 0.000 2.026 146 K HA -0.240 4.079 4.320 -0.002 0.000 0.208 146 K C 1.988 178.559 176.600 -0.047 0.000 1.048 146 K CA 1.785 58.066 56.287 -0.011 0.000 0.929 146 K CB -0.305 32.188 32.500 -0.011 0.000 0.713 146 K HN 0.368 nan 8.250 nan 0.000 0.439 147 E N -0.018 120.139 120.200 -0.072 0.000 2.085 147 E HA -0.184 4.165 4.350 -0.002 0.000 0.194 147 E C 1.891 178.289 176.600 -0.335 0.000 0.994 147 E CA 1.366 57.644 56.400 -0.203 0.000 0.801 147 E CB -0.139 29.471 29.700 -0.150 0.000 0.743 147 E HN 0.363 nan 8.360 nan 0.000 0.453 148 L N 0.057 121.217 121.223 -0.105 0.000 2.156 148 L HA -0.000 4.338 4.340 -0.002 0.000 0.208 148 L C 2.565 179.453 176.870 0.029 0.000 1.095 148 L CA 0.859 55.708 54.840 0.015 0.000 0.770 148 L CB -0.409 41.740 42.059 0.150 0.000 0.914 148 L HN 0.299 nan 8.230 nan 0.000 0.439 149 G N -0.246 108.558 108.800 0.007 0.000 2.404 149 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.215 149 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.215 149 G C 1.107 176.021 174.900 0.022 0.000 1.174 149 G CA 0.751 45.866 45.100 0.025 0.000 0.780 149 G HN 0.262 nan 8.290 nan 0.000 0.537 150 D N 0.396 120.785 120.400 -0.019 0.000 2.106 150 D HA -0.125 4.514 4.640 -0.002 0.000 0.191 150 D C 2.242 178.619 176.300 0.128 0.000 0.997 150 D CA 1.147 55.158 54.000 0.019 0.000 0.834 150 D CB -0.472 40.311 40.800 -0.029 0.000 0.956 150 D HN 0.286 nan 8.370 nan 0.000 0.448 151 H N 0.121 119.237 119.070 0.077 0.000 2.319 151 H HA -0.041 4.514 4.556 -0.002 0.000 0.299 151 H C 2.471 177.764 175.328 -0.059 0.000 1.092 151 H CA 0.612 56.712 56.048 0.087 0.000 1.302 151 H CB -0.760 29.064 29.762 0.103 0.000 1.373 151 H HN 0.022 nan 8.280 nan 0.000 0.497 152 V N 0.527 120.507 119.914 0.111 0.000 2.343 152 V HA -0.252 3.867 4.120 -0.002 0.000 0.247 152 V C 2.418 178.515 176.094 0.006 0.000 1.051 152 V CA 2.212 64.534 62.300 0.037 0.000 1.036 152 V CB -0.814 31.049 31.823 0.067 0.000 0.654 152 V HN 0.475 nan 8.190 nan 0.000 0.451 153 T N 0.117 114.690 114.554 0.032 0.000 2.674 153 T HA -0.192 4.157 4.350 -0.002 0.000 0.265 153 T C 1.885 176.594 174.700 0.015 0.000 1.039 153 T CA 1.706 63.821 62.100 0.025 0.000 1.150 153 T CB -0.411 68.479 68.868 0.037 0.000 0.864 153 T HN 0.456 nan 8.240 nan 0.000 0.427 154 N N 1.003 119.723 118.700 0.034 0.000 2.069 154 N HA -0.082 4.657 4.740 -0.002 0.000 0.191 154 N C 1.805 177.279 175.510 -0.061 0.000 1.031 154 N CA 0.987 54.063 53.050 0.043 0.000 0.852 154 N CB -0.425 38.184 38.487 0.203 0.000 1.018 154 N HN 0.140 nan 8.380 nan 0.000 0.423 155 L N 1.854 122.933 121.223 -0.241 0.000 2.012 155 L HA -0.114 4.225 4.340 -0.002 0.000 0.210 155 L C 2.438 179.248 176.870 -0.099 0.000 1.073 155 L CA 1.437 56.107 54.840 -0.284 0.000 0.748 155 L CB -0.860 40.954 42.059 -0.409 0.000 0.891 155 L HN 0.098 nan 8.230 nan 0.000 0.431 156 R N -0.522 119.941 120.500 -0.060 0.000 2.070 156 R HA -0.181 4.157 4.340 -0.002 0.000 0.233 156 R C 2.394 178.692 176.300 -0.003 0.000 1.137 156 R CA 2.087 58.176 56.100 -0.018 0.000 0.945 156 R CB -0.376 29.922 30.300 -0.004 0.000 0.845 156 R HN 0.369 nan 8.270 nan 0.000 0.430 157 K N 0.505 120.907 120.400 0.003 0.000 2.147 157 K HA -0.090 4.229 4.320 -0.002 0.000 0.205 157 K C 1.857 178.469 176.600 0.021 0.000 1.049 157 K CA 1.774 58.071 56.287 0.015 0.000 0.936 157 K CB -0.619 31.894 32.500 0.022 0.000 0.722 157 K HN 0.223 nan 8.250 nan 0.000 0.446 158 M N -1.093 118.520 119.600 0.022 0.000 2.476 158 M HA 0.111 4.589 4.480 -0.002 0.000 0.262 158 M C 1.476 177.797 176.300 0.034 0.000 1.079 158 M CA 1.204 56.528 55.300 0.039 0.000 1.104 158 M CB 0.481 33.118 32.600 0.061 0.000 1.409 158 M HN 0.599 nan 8.290 nan 0.000 0.467 159 G N 0.266 109.079 108.800 0.022 0.000 2.135 159 G HA2 -0.069 3.889 3.960 -0.002 0.000 0.183 159 G HA3 -0.069 3.889 3.960 -0.002 0.000 0.183 159 G C 0.008 174.921 174.900 0.022 0.000 1.004 159 G CA -0.191 44.922 45.100 0.022 0.000 0.677 159 G HN 0.664 nan 8.290 nan 0.000 0.512 160 A N 0.232 123.059 122.820 0.012 0.000 2.287 160 A HA 0.905 5.223 4.320 -0.002 0.000 0.273 160 A C -1.225 176.368 177.584 0.015 0.000 1.091 160 A CA -0.696 51.349 52.037 0.014 0.000 0.817 160 A CB 0.758 19.755 19.000 -0.006 0.000 1.069 160 A HN 0.254 nan 8.150 nan 0.000 0.492 171 S N 0.196 115.917 115.700 0.035 0.000 2.422 171 S HA 0.538 5.007 4.470 -0.002 0.000 0.308 171 S C 1.439 176.074 174.600 0.060 0.000 1.097 171 S CA 0.424 58.650 58.200 0.043 0.000 1.099 171 S CB 0.815 64.042 63.200 0.044 0.000 0.976 171 S HN 0.817 nan 8.310 nan 0.000 0.471 172 G N 4.132 112.967 108.800 0.058 0.000 2.421 172 G HA2 -0.092 3.866 3.960 -0.002 0.000 0.217 172 G HA3 -0.092 3.866 3.960 -0.002 0.000 0.217 172 G C 1.190 176.157 174.900 0.111 0.000 1.143 172 G CA 0.594 45.739 45.100 0.074 0.000 0.784 172 G HN 0.665 nan 8.290 nan 0.000 0.541 173 L N 1.122 122.396 121.223 0.086 0.000 2.093 173 L HA 0.195 4.534 4.340 -0.002 0.000 0.208 173 L C 3.014 179.999 176.870 0.192 0.000 1.085 173 L CA 1.938 56.845 54.840 0.110 0.000 0.755 173 L CB -0.386 41.706 42.059 0.054 0.000 0.904 173 L HN 0.210 nan 8.230 nan 0.000 0.435 174 A N -0.563 122.345 122.820 0.147 0.000 1.877 174 A HA -0.204 4.115 4.320 -0.002 0.000 0.216 174 A C 2.149 179.859 177.584 0.209 0.000 1.186 174 A CA 1.812 53.942 52.037 0.155 0.000 0.620 174 A CB -0.616 18.441 19.000 0.095 0.000 0.822 174 A HN 0.595 nan 8.150 nan 0.000 0.443 175 E N -1.696 118.620 120.200 0.194 0.000 2.150 175 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 175 E C 1.842 178.642 176.600 0.333 0.000 0.985 175 E CA 1.274 57.825 56.400 0.251 0.000 0.814 175 E CB -0.313 29.462 29.700 0.126 0.000 0.752 175 E HN 0.811 nan 8.360 nan 0.000 0.466 176 Y N 1.711 122.109 120.300 0.163 0.000 2.114 176 Y HA -0.199 4.350 4.550 -0.002 0.000 0.284 176 Y C 2.067 178.031 175.900 0.107 0.000 1.143 176 Y CA 1.417 59.591 58.100 0.123 0.000 1.135 176 Y CB -0.192 38.313 38.460 0.076 0.000 0.980 176 Y HN -0.080 nan 8.280 nan 0.000 0.499 177 L N -1.213 120.185 121.223 0.292 0.000 2.056 177 L HA -0.202 4.137 4.340 -0.002 0.000 0.207 177 L C 2.348 179.297 176.870 0.132 0.000 1.078 177 L CA 1.488 56.458 54.840 0.218 0.000 0.749 177 L CB -0.686 41.573 42.059 0.334 0.000 0.901 177 L HN 0.307 nan 8.230 nan 0.000 0.433 178 F N 1.099 121.063 119.950 0.023 0.000 2.134 178 F HA -0.287 4.239 4.527 -0.001 0.000 0.299 178 F C 2.417 178.081 175.800 -0.227 0.000 1.097 178 F CA 1.957 59.920 58.000 -0.061 0.000 1.264 178 F CB -0.278 38.713 39.000 -0.014 0.000 1.001 178 F HN 0.191 nan 8.300 nan 0.000 0.479 179 D N -0.004 120.358 120.400 -0.063 0.000 2.117 179 D HA -0.180 4.459 4.640 -0.002 0.000 0.197 179 D C 1.874 177.921 176.300 -0.422 0.000 0.987 179 D CA 1.109 54.948 54.000 -0.269 0.000 0.829 179 D CB 0.129 40.936 40.800 0.011 0.000 0.961 179 D HN 0.224 nan 8.370 nan 0.000 0.460 180 K N 0.019 120.147 120.400 -0.453 0.000 2.005 180 K HA -0.068 4.251 4.320 -0.002 0.000 0.206 180 K C 2.264 178.552 176.600 -0.520 0.000 1.044 180 K CA 1.109 57.066 56.287 -0.550 0.000 0.942 180 K CB -0.933 31.113 32.500 -0.756 0.000 0.727 180 K HN 0.422 nan 8.250 nan 0.000 0.439 181 H N -0.331 118.576 119.070 -0.271 0.000 2.448 181 H HA 0.052 4.607 4.556 -0.002 0.000 0.292 181 H C 1.660 176.770 175.328 -0.364 0.000 1.035 181 H CA 1.406 57.304 56.048 -0.249 0.000 1.349 181 H CB 0.391 30.062 29.762 -0.152 0.000 1.425 181 H HN 0.127 nan 8.280 nan 0.000 0.539 182 T N -0.008 114.236 114.554 -0.517 0.000 3.004 182 T HA 0.017 4.366 4.350 -0.002 0.000 0.243 182 T C 1.471 175.736 174.700 -0.725 0.000 1.020 182 T CA 0.273 61.947 62.100 -0.709 0.000 1.145 182 T CB 0.047 68.159 68.868 -1.259 0.000 0.876 182 T HN 0.019 nan 8.240 nan 0.000 0.449 183 L N 1.270 121.954 121.223 -0.898 0.000 2.554 183 L HA 0.379 4.717 4.340 -0.002 0.000 0.226 183 L C 1.379 177.958 176.870 -0.485 0.000 1.137 183 L CA 0.210 54.594 54.840 -0.760 0.000 0.863 183 L CB -0.962 40.469 42.059 -1.048 0.000 0.985 183 L HN 0.200 nan 8.230 nan 0.000 0.451 184 G N 0.000 108.551 108.800 -0.415 0.000 5.446 184 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 184 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 184 G CA 0.000 44.922 45.100 -0.297 0.000 0.502 184 G HN 0.000 nan 8.290 nan 0.000 0.925