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 2i9l_1_L DATA FIRST_RESID 4 DATA SEQUENCE AASIQTTVNT LSERISSKLE QEANASAQTK cDIEIGNFYI RQNHGcNLTV DATA SEQUENCE KNMcSADADA QLDAVLSAAT ETYSGLTPEQ KAYVPAMFTA ALNIQTSVNT DATA SEQUENCE VVRDFENYVK QTcNSSAVVD NKLKIQNVII DEcYGAPGSP TNLEFINTGS DATA SEQUENCE SKGNcAIKAL MQLTTKATTQ IAP 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.588 177.584 0.007 0.000 1.274 4 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 4 A CB 0.000 19.002 19.000 0.003 0.000 0.831 5 A N 0.216 123.042 122.820 0.011 0.000 2.337 5 A HA 0.425 4.746 4.320 0.001 0.000 0.227 5 A C 1.636 179.230 177.584 0.017 0.000 1.259 5 A CA 1.532 53.578 52.037 0.015 0.000 0.870 5 A CB -0.920 18.089 19.000 0.014 0.000 0.927 5 A HN 1.718 nan 8.150 nan 0.000 0.497 6 S N -0.465 115.244 115.700 0.015 0.000 2.470 6 S HA -0.034 4.437 4.470 0.001 0.000 0.225 6 S C 1.476 176.088 174.600 0.020 0.000 1.006 6 S CA 0.742 58.951 58.200 0.016 0.000 0.934 6 S CB -0.561 62.647 63.200 0.014 0.000 0.778 6 S HN 0.264 nan 8.310 nan 0.000 0.517 7 I N 2.230 122.814 120.570 0.023 0.000 2.335 7 I HA -0.136 4.035 4.170 0.001 0.000 0.251 7 I C 2.772 178.909 176.117 0.033 0.000 1.129 7 I CA 1.377 62.695 61.300 0.030 0.000 1.402 7 I CB -0.656 37.364 38.000 0.032 0.000 1.069 7 I HN 0.341 nan 8.210 nan 0.000 0.424 8 Q N 0.072 119.890 119.800 0.031 0.000 2.137 8 Q HA -0.118 4.223 4.340 0.001 0.000 0.198 8 Q C 2.174 178.191 176.000 0.028 0.000 0.960 8 Q CA 1.971 57.794 55.803 0.033 0.000 0.847 8 Q CB -0.374 28.383 28.738 0.031 0.000 0.915 8 Q HN 0.439 nan 8.270 nan 0.000 0.448 9 T N -0.095 114.472 114.554 0.022 0.000 2.665 9 T HA -0.177 4.174 4.350 0.001 0.000 0.268 9 T C 1.665 176.376 174.700 0.018 0.000 1.035 9 T CA 1.891 64.001 62.100 0.017 0.000 1.151 9 T CB -0.634 68.242 68.868 0.013 0.000 0.862 9 T HN 0.404 nan 8.240 nan 0.000 0.438 10 T N 2.211 116.777 114.554 0.020 0.000 2.643 10 T HA -0.111 4.240 4.350 0.001 0.000 0.264 10 T C 2.321 177.036 174.700 0.025 0.000 1.045 10 T CA 1.676 63.788 62.100 0.020 0.000 1.155 10 T CB -0.686 68.196 68.868 0.023 0.000 0.863 10 T HN 0.428 nan 8.240 nan 0.000 0.420 11 V N 1.181 121.114 119.914 0.032 0.000 2.453 11 V HA -0.247 3.873 4.120 0.001 0.000 0.252 11 V C 1.708 177.819 176.094 0.029 0.000 1.068 11 V CA 2.161 64.482 62.300 0.035 0.000 1.070 11 V CB -1.154 30.697 31.823 0.047 0.000 0.664 11 V HN 0.459 nan 8.190 nan 0.000 0.461 12 N N 0.309 119.025 118.700 0.027 0.000 2.250 12 N HA -0.087 4.654 4.740 0.001 0.000 0.181 12 N C 1.849 177.369 175.510 0.017 0.000 1.017 12 N CA 1.531 54.595 53.050 0.023 0.000 0.866 12 N CB -0.303 38.197 38.487 0.022 0.000 0.985 12 N HN 0.519 nan 8.380 nan 0.000 0.429 13 T N 1.339 115.903 114.554 0.016 0.000 2.708 13 T HA -0.109 4.242 4.350 0.001 0.000 0.266 13 T C 1.822 176.529 174.700 0.012 0.000 1.037 13 T CA 0.697 62.804 62.100 0.013 0.000 1.146 13 T CB -0.300 68.575 68.868 0.012 0.000 0.865 13 T HN 0.082 nan 8.240 nan 0.000 0.435 14 L N 1.230 122.461 121.223 0.014 0.000 1.994 14 L HA -0.037 4.304 4.340 0.001 0.000 0.208 14 L C 2.664 179.535 176.870 0.001 0.000 1.071 14 L CA 1.973 56.819 54.840 0.011 0.000 0.745 14 L CB -1.212 40.855 42.059 0.013 0.000 0.892 14 L HN 0.206 nan 8.230 nan 0.000 0.431 15 S N -0.834 114.867 115.700 0.000 0.000 2.387 15 S HA -0.261 4.210 4.470 0.001 0.000 0.230 15 S C 1.883 176.478 174.600 -0.009 0.000 1.035 15 S CA 1.672 59.867 58.200 -0.009 0.000 1.014 15 S CB -0.359 62.844 63.200 0.004 0.000 0.836 15 S HN 0.764 nan 8.310 nan 0.000 0.466 16 E N 1.074 121.274 120.200 0.000 0.000 2.076 16 E HA -0.014 4.337 4.350 0.001 0.000 0.190 16 E C 2.153 178.753 176.600 -0.001 0.000 0.979 16 E CA 0.853 57.253 56.400 0.001 0.000 0.807 16 E CB -0.579 29.124 29.700 0.005 0.000 0.761 16 E HN 0.368 nan 8.360 nan 0.000 0.454 17 R N 0.417 120.918 120.500 0.002 0.000 2.120 17 R HA -0.053 4.288 4.340 0.001 0.000 0.234 17 R C 2.191 178.491 176.300 -0.000 0.000 1.123 17 R CA 1.312 57.415 56.100 0.004 0.000 0.975 17 R CB -0.396 29.911 30.300 0.011 0.000 0.866 17 R HN 0.326 nan 8.270 nan 0.000 0.446 18 I N 0.193 120.757 120.570 -0.009 0.000 2.141 18 I HA -0.221 3.950 4.170 0.001 0.000 0.236 18 I C 2.535 178.637 176.117 -0.024 0.000 1.071 18 I CA 1.161 62.449 61.300 -0.020 0.000 1.345 18 I CB -1.284 36.691 38.000 -0.043 0.000 1.066 18 I HN 0.129 nan 8.210 nan 0.000 0.406 19 S N 0.193 115.877 115.700 -0.027 0.000 2.392 19 S HA -0.255 4.216 4.470 0.001 0.000 0.232 19 S C 2.346 176.938 174.600 -0.013 0.000 1.041 19 S CA 2.396 60.582 58.200 -0.023 0.000 1.026 19 S CB -0.280 62.909 63.200 -0.017 0.000 0.845 19 S HN 0.506 nan 8.310 nan 0.000 0.465 20 S N 0.358 116.054 115.700 -0.008 0.000 2.345 20 S HA -0.012 4.459 4.470 0.001 0.000 0.219 20 S C 1.881 176.479 174.600 -0.003 0.000 1.031 20 S CA 1.245 59.443 58.200 -0.003 0.000 0.984 20 S CB -0.379 62.822 63.200 0.000 0.000 0.874 20 S HN 0.634 nan 8.310 nan 0.000 0.451 21 K N 0.614 121.013 120.400 -0.002 0.000 2.147 21 K HA 0.030 4.351 4.320 0.001 0.000 0.205 21 K C 2.080 178.677 176.600 -0.005 0.000 1.049 21 K CA 1.159 57.446 56.287 -0.001 0.000 0.936 21 K CB -0.336 32.166 32.500 0.003 0.000 0.722 21 K HN 0.380 nan 8.250 nan 0.000 0.446 22 L N 0.793 122.010 121.223 -0.010 0.000 2.083 22 L HA -0.201 4.140 4.340 0.001 0.000 0.209 22 L C 2.542 179.406 176.870 -0.010 0.000 1.083 22 L CA 1.277 56.108 54.840 -0.014 0.000 0.752 22 L CB -0.298 41.748 42.059 -0.022 0.000 0.899 22 L HN 0.275 nan 8.230 nan 0.000 0.433 23 E N -0.378 119.817 120.200 -0.008 0.000 2.072 23 E HA -0.233 4.118 4.350 0.001 0.000 0.191 23 E C 2.133 178.731 176.600 -0.003 0.000 0.985 23 E CA 1.168 57.565 56.400 -0.005 0.000 0.801 23 E CB 0.173 29.871 29.700 -0.004 0.000 0.750 23 E HN 0.509 nan 8.360 nan 0.000 0.452 24 Q N 0.247 120.045 119.800 -0.002 0.000 1.937 24 Q HA -0.065 4.276 4.340 0.001 0.000 0.198 24 Q C 1.776 177.776 176.000 -0.001 0.000 0.977 24 Q CA 1.122 56.925 55.803 -0.001 0.000 0.836 24 Q CB 0.012 28.751 28.738 0.001 0.000 0.899 24 Q HN 0.193 nan 8.270 nan 0.000 0.437 25 E N -0.396 119.803 120.200 -0.001 0.000 2.533 25 E HA -0.060 4.291 4.350 0.001 0.000 0.203 25 E C 0.270 176.868 176.600 -0.003 0.000 1.101 25 E CA 0.462 56.862 56.400 -0.001 0.000 0.894 25 E CB 0.212 29.912 29.700 0.000 0.000 0.843 25 E HN 0.311 nan 8.360 nan 0.000 0.552 26 A N 0.517 123.334 122.820 -0.005 0.000 2.653 26 A HA 0.087 4.408 4.320 0.001 0.000 0.231 26 A C 0.023 177.604 177.584 -0.006 0.000 1.146 26 A CA -0.540 51.493 52.037 -0.006 0.000 1.024 26 A CB 0.262 19.257 19.000 -0.009 0.000 1.202 26 A HN 0.146 nan 8.150 nan 0.000 0.543 27 N N -0.253 118.445 118.700 -0.004 0.000 2.740 27 N HA -0.180 4.561 4.740 0.001 0.000 0.248 27 N C 0.293 175.800 175.510 -0.004 0.000 1.062 27 N CA 0.936 53.983 53.050 -0.003 0.000 0.704 27 N CB -1.261 37.224 38.487 -0.003 0.000 0.968 27 N HN 1.079 nan 8.380 nan 0.000 0.547 28 A N -0.114 122.703 122.820 -0.005 0.000 2.302 28 A HA 0.716 5.037 4.320 0.001 0.000 0.285 28 A C 0.571 178.152 177.584 -0.004 0.000 1.105 28 A CA 0.110 52.143 52.037 -0.006 0.000 0.816 28 A CB 1.473 20.467 19.000 -0.010 0.000 1.067 28 A HN 0.296 nan 8.150 nan 0.000 0.489 29 S N -0.957 114.741 115.700 -0.003 0.000 2.596 29 S HA 0.542 5.012 4.470 0.001 0.000 0.270 29 S C 0.586 175.187 174.600 0.002 0.000 1.155 29 S CA 0.195 58.394 58.200 -0.000 0.000 0.827 29 S CB 1.273 64.474 63.200 0.001 0.000 1.130 29 S HN 1.783 nan 8.310 nan 0.000 0.467 30 A N 1.291 124.113 122.820 0.003 0.000 2.172 30 A HA 0.112 4.433 4.320 0.001 0.000 0.216 30 A C 1.103 178.692 177.584 0.008 0.000 1.154 30 A CA 0.932 52.972 52.037 0.007 0.000 0.701 30 A CB -0.301 18.704 19.000 0.008 0.000 0.789 30 A HN 0.742 nan 8.150 nan 0.000 0.465 31 Q N -0.340 119.464 119.800 0.006 0.000 2.115 31 Q HA 0.144 4.485 4.340 0.001 0.000 0.249 31 Q C -0.833 175.170 176.000 0.005 0.000 0.830 31 Q CA -0.120 55.687 55.803 0.006 0.000 1.104 31 Q CB 0.776 29.517 28.738 0.006 0.000 1.207 31 Q HN 0.333 nan 8.270 nan 0.000 0.464 32 T N 1.350 115.907 114.554 0.004 0.000 2.837 32 T HA 0.207 4.558 4.350 0.001 0.000 0.285 32 T C 0.011 174.714 174.700 0.004 0.000 0.984 32 T CA -0.537 61.565 62.100 0.003 0.000 1.049 32 T CB 1.325 70.194 68.868 0.001 0.000 0.947 32 T HN 0.026 nan 8.240 nan 0.000 0.472 33 K N 1.593 121.995 120.400 0.004 0.000 2.591 33 K HA 0.024 4.344 4.320 0.001 0.000 0.280 33 K C -1.004 175.599 176.600 0.005 0.000 0.964 33 K CA 0.247 56.536 56.287 0.004 0.000 1.014 33 K CB -0.050 32.452 32.500 0.003 0.000 0.877 33 K HN 0.637 nan 8.250 nan 0.000 0.502 34 c N 4.860 123.464 118.600 0.007 0.000 2.340 34 c HA 0.291 4.862 4.570 0.001 0.000 0.323 34 c C 0.823 174.917 174.090 0.006 0.000 1.260 34 c CA -0.885 55.448 56.329 0.008 0.000 1.464 34 c CB 1.008 43.526 42.510 0.013 0.000 2.156 34 c HN 0.918 nan 8.230 nan 0.000 0.476 35 D N 1.412 121.815 120.400 0.004 0.000 2.087 35 D HA 0.015 4.656 4.640 0.001 0.000 0.201 35 D C 0.492 176.794 176.300 0.003 0.000 0.980 35 D CA 1.471 55.472 54.000 0.002 0.000 0.849 35 D CB 0.108 40.908 40.800 -0.000 0.000 1.001 35 D HN 0.412 nan 8.370 nan 0.000 0.452 36 I N 1.389 121.962 120.570 0.006 0.000 2.428 36 I HA 0.097 4.268 4.170 0.001 0.000 0.289 36 I C 0.451 176.575 176.117 0.012 0.000 1.019 36 I CA -0.006 61.298 61.300 0.006 0.000 1.351 36 I CB 1.097 39.102 38.000 0.007 0.000 1.412 36 I HN -0.142 nan 8.210 nan 0.000 0.513 37 E N 5.790 125.994 120.200 0.006 0.000 2.256 37 E HA 0.540 4.891 4.350 0.001 0.000 0.267 37 E C -0.923 175.673 176.600 -0.007 0.000 0.892 37 E CA -0.878 55.528 56.400 0.009 0.000 0.775 37 E CB 2.462 32.168 29.700 0.009 0.000 1.207 37 E HN 0.367 nan 8.360 nan 0.000 0.420 38 I N 1.651 122.216 120.570 -0.009 0.000 2.474 38 I HA 0.161 4.332 4.170 0.001 0.000 0.287 38 I C 1.090 177.190 176.117 -0.029 0.000 1.048 38 I CA 0.027 61.291 61.300 -0.060 0.000 1.383 38 I CB 1.063 39.003 38.000 -0.099 0.000 1.412 38 I HN 0.673 nan 8.210 nan 0.000 0.531 39 G N 5.375 114.149 108.800 -0.042 0.000 2.756 39 G HA2 0.084 4.045 3.960 0.001 0.000 0.203 39 G HA3 0.084 4.045 3.960 0.001 0.000 0.203 39 G C 0.238 175.154 174.900 0.026 0.000 2.015 39 G CA -0.210 44.887 45.100 -0.004 0.000 0.835 39 G HN 0.545 nan 8.290 nan 0.000 0.648 40 N N 0.544 119.260 118.700 0.028 0.000 2.434 40 N HA 0.360 5.101 4.740 0.001 0.000 0.272 40 N C -1.757 173.784 175.510 0.052 0.000 1.040 40 N CA -0.247 52.858 53.050 0.092 0.000 0.956 40 N CB 1.830 40.416 38.487 0.165 0.000 1.108 40 N HN 0.157 nan 8.380 nan 0.000 0.481 41 F N 5.172 125.078 119.950 -0.073 0.000 2.434 41 F HA 0.414 4.942 4.527 0.001 0.000 0.355 41 F C -1.389 174.407 175.800 -0.006 0.000 1.115 41 F CA -1.165 56.737 58.000 -0.164 0.000 1.010 41 F CB 0.005 38.916 39.000 -0.148 0.000 1.234 41 F HN 0.429 nan 8.300 nan 0.000 0.439 42 Y N 4.287 124.497 120.300 -0.150 0.000 2.705 42 Y HA 0.794 5.345 4.550 0.001 0.000 0.332 42 Y C -1.830 173.955 175.900 -0.192 0.000 1.221 42 Y CA -2.364 55.553 58.100 -0.305 0.000 1.059 42 Y CB 0.975 39.339 38.460 -0.160 0.000 1.298 42 Y HN 0.314 nan 8.280 nan 0.000 0.459 43 I N 2.557 123.216 120.570 0.148 0.000 2.474 43 I HA 0.463 4.634 4.170 0.001 0.000 0.294 43 I C 0.804 177.017 176.117 0.161 0.000 1.005 43 I CA -1.161 60.193 61.300 0.091 0.000 1.113 43 I CB 1.977 39.956 38.000 -0.034 0.000 1.289 43 I HN 0.647 nan 8.210 nan 0.000 0.436 44 R N 2.862 123.440 120.500 0.131 0.000 2.075 44 R HA -0.072 4.269 4.340 0.001 0.000 0.230 44 R C 0.233 176.557 176.300 0.040 0.000 1.140 44 R CA 1.470 57.632 56.100 0.104 0.000 0.928 44 R CB -0.175 30.171 30.300 0.078 0.000 0.834 44 R HN 0.618 nan 8.270 nan 0.000 0.429 45 Q N 1.784 121.580 119.800 -0.006 0.000 2.636 45 Q HA 0.152 4.492 4.340 0.001 0.000 0.233 45 Q C -0.708 175.252 176.000 -0.066 0.000 1.143 45 Q CA -0.335 55.459 55.803 -0.015 0.000 0.969 45 Q CB 0.682 29.365 28.738 -0.092 0.000 1.185 45 Q HN 0.036 nan 8.270 nan 0.000 0.546 46 N N 1.710 120.435 118.700 0.041 0.000 2.482 46 N HA 0.026 4.767 4.740 0.001 0.000 0.242 46 N C -0.909 174.682 175.510 0.135 0.000 1.100 46 N CA -0.070 52.984 53.050 0.005 0.000 0.946 46 N CB 0.354 38.822 38.487 -0.030 0.000 1.227 46 N HN 0.391 nan 8.380 nan 0.000 0.508 47 H N 1.554 120.497 119.070 -0.212 0.000 2.540 47 H HA 0.360 4.917 4.556 0.001 0.000 0.264 47 H C 0.875 176.197 175.328 -0.010 0.000 1.427 47 H CA -0.265 55.744 56.048 -0.064 0.000 1.103 47 H CB -0.044 29.768 29.762 0.083 0.000 1.572 47 H HN 0.701 nan 8.280 nan 0.000 0.511 48 G N 0.284 109.117 108.800 0.056 0.000 2.455 48 G HA2 -0.169 3.792 3.960 0.001 0.000 0.169 48 G HA3 -0.169 3.792 3.960 0.001 0.000 0.169 48 G C -0.479 174.435 174.900 0.024 0.000 1.074 48 G CA -0.409 44.716 45.100 0.041 0.000 0.796 48 G HN 0.463 nan 8.290 nan 0.000 0.489 49 c N 1.014 119.610 118.600 -0.008 0.000 2.364 49 c HA 0.607 5.178 4.570 0.001 0.000 0.324 49 c C 0.043 174.115 174.090 -0.030 0.000 1.234 49 c CA -1.427 54.895 56.329 -0.012 0.000 1.417 49 c CB 1.006 43.499 42.510 -0.027 0.000 2.101 49 c HN 0.551 nan 8.230 nan 0.000 0.466 50 N N 3.110 121.804 118.700 -0.008 0.000 2.434 50 N HA 0.569 5.310 4.740 0.001 0.000 0.272 50 N C -0.788 174.720 175.510 -0.004 0.000 1.040 50 N CA -0.066 52.976 53.050 -0.014 0.000 0.956 50 N CB 1.072 39.563 38.487 0.007 0.000 1.108 50 N HN 0.587 nan 8.380 nan 0.000 0.481 51 L N 1.187 122.379 121.223 -0.051 0.000 2.325 51 L HA 0.639 4.980 4.340 0.001 0.000 0.278 51 L C 0.579 177.515 176.870 0.110 0.000 1.023 51 L CA -0.795 54.032 54.840 -0.023 0.000 0.811 51 L CB 1.717 43.494 42.059 -0.471 0.000 1.249 51 L HN 0.499 nan 8.230 nan 0.000 0.431 52 T N -0.963 113.760 114.554 0.282 0.000 2.923 52 T HA 0.659 5.010 4.350 0.001 0.000 0.311 52 T C -0.869 174.029 174.700 0.329 0.000 1.183 52 T CA -0.697 61.553 62.100 0.250 0.000 1.020 52 T CB 2.017 70.975 68.868 0.150 0.000 1.165 52 T HN 0.200 nan 8.240 nan 0.000 0.482 53 V N 2.316 122.380 119.914 0.251 0.000 2.459 53 V HA 0.681 4.802 4.120 0.001 0.000 0.295 53 V C -0.142 176.027 176.094 0.126 0.000 1.029 53 V CA -0.749 61.671 62.300 0.199 0.000 0.874 53 V CB 1.769 33.694 31.823 0.172 0.000 0.985 53 V HN 1.023 nan 8.190 nan 0.000 0.438 54 K N 3.676 124.134 120.400 0.096 0.000 2.324 54 K HA 0.476 4.797 4.320 0.001 0.000 0.253 54 K C -0.894 175.729 176.600 0.038 0.000 0.932 54 K CA -0.737 55.583 56.287 0.055 0.000 0.799 54 K CB 1.333 33.853 32.500 0.033 0.000 1.154 54 K HN 0.635 nan 8.250 nan 0.000 0.425 55 N N 3.675 122.394 118.700 0.032 0.000 2.434 55 N HA 0.237 4.978 4.740 0.001 0.000 0.272 55 N C -0.574 174.940 175.510 0.007 0.000 1.040 55 N CA -0.228 52.836 53.050 0.022 0.000 0.956 55 N CB 1.216 39.718 38.487 0.025 0.000 1.108 55 N HN 0.513 nan 8.380 nan 0.000 0.481 56 M N 2.673 122.271 119.600 -0.003 0.000 3.718 56 M HA 0.254 4.735 4.480 0.001 0.000 0.421 56 M C -1.397 174.896 176.300 -0.011 0.000 1.795 56 M CA -0.527 54.766 55.300 -0.011 0.000 0.603 56 M CB -0.057 32.529 32.600 -0.024 0.000 1.428 56 M HN 0.358 nan 8.290 nan 0.000 0.514 57 c N 0.831 119.429 118.600 -0.003 0.000 2.604 57 c HA 0.894 5.465 4.570 0.001 0.000 0.396 57 c C 0.825 174.913 174.090 -0.004 0.000 1.282 57 c CA -0.404 55.924 56.329 -0.002 0.000 2.292 57 c CB 0.010 42.523 42.510 0.004 0.000 2.633 57 c HN 0.790 nan 8.230 nan 0.000 0.620 58 S N 0.415 116.112 115.700 -0.005 0.000 2.625 58 S HA 0.715 5.186 4.470 0.001 0.000 0.271 58 S C -0.101 174.496 174.600 -0.005 0.000 1.161 58 S CA -0.060 58.137 58.200 -0.005 0.000 0.820 58 S CB 1.331 64.526 63.200 -0.008 0.000 1.137 58 S HN 0.987 nan 8.310 nan 0.000 0.470 59 A N 0.011 122.828 122.820 -0.005 0.000 1.984 59 A HA 0.251 4.572 4.320 0.001 0.000 0.214 59 A C 0.815 178.394 177.584 -0.008 0.000 1.173 59 A CA 0.721 52.754 52.037 -0.006 0.000 0.673 59 A CB -0.521 18.476 19.000 -0.005 0.000 0.830 59 A HN 0.788 nan 8.150 nan 0.000 0.453 60 D N 0.860 121.254 120.400 -0.009 0.000 2.455 60 D HA 0.438 5.079 4.640 0.001 0.000 0.234 60 D C 1.335 177.627 176.300 -0.014 0.000 1.224 60 D CA 0.553 54.546 54.000 -0.011 0.000 0.999 60 D CB 0.832 41.626 40.800 -0.010 0.000 1.072 60 D HN 0.227 nan 8.370 nan 0.000 0.514 61 A N 3.758 126.569 122.820 -0.015 0.000 1.948 61 A HA -0.244 4.077 4.320 0.001 0.000 0.220 61 A C 1.725 179.296 177.584 -0.022 0.000 1.177 61 A CA 1.655 53.681 52.037 -0.019 0.000 0.636 61 A CB -0.110 18.878 19.000 -0.021 0.000 0.815 61 A HN 0.471 nan 8.150 nan 0.000 0.449 62 D N -0.404 119.983 120.400 -0.021 0.000 2.183 62 D HA 0.141 4.782 4.640 0.001 0.000 0.203 62 D C 2.158 178.447 176.300 -0.019 0.000 0.969 62 D CA 1.148 55.135 54.000 -0.023 0.000 0.842 62 D CB -0.180 40.607 40.800 -0.022 0.000 0.957 62 D HN 0.451 nan 8.370 nan 0.000 0.484 63 A N 0.516 123.327 122.820 -0.015 0.000 1.930 63 A HA -0.237 4.084 4.320 0.001 0.000 0.217 63 A C 2.038 179.615 177.584 -0.012 0.000 1.175 63 A CA 1.316 53.346 52.037 -0.012 0.000 0.627 63 A CB -0.505 18.489 19.000 -0.010 0.000 0.815 63 A HN 0.168 nan 8.150 nan 0.000 0.443 64 Q N -0.695 119.095 119.800 -0.016 0.000 1.993 64 Q HA -0.110 4.231 4.340 0.001 0.000 0.202 64 Q C 2.157 178.145 176.000 -0.020 0.000 0.984 64 Q CA 1.537 57.329 55.803 -0.019 0.000 0.837 64 Q CB -0.372 28.352 28.738 -0.023 0.000 0.902 64 Q HN 0.654 nan 8.270 nan 0.000 0.423 65 L N 0.952 122.160 121.223 -0.025 0.000 2.129 65 L HA -0.277 4.064 4.340 0.001 0.000 0.212 65 L C 1.620 178.480 176.870 -0.017 0.000 1.087 65 L CA 1.352 56.174 54.840 -0.029 0.000 0.757 65 L CB -0.144 41.889 42.059 -0.043 0.000 0.896 65 L HN 0.287 nan 8.230 nan 0.000 0.434 66 D N -0.516 119.877 120.400 -0.012 0.000 2.123 66 D HA -0.106 4.535 4.640 0.001 0.000 0.200 66 D C 2.173 178.479 176.300 0.010 0.000 0.976 66 D CA 1.267 55.266 54.000 -0.001 0.000 0.831 66 D CB 0.097 40.895 40.800 -0.003 0.000 0.974 66 D HN 0.488 nan 8.370 nan 0.000 0.469 67 A N 0.909 123.731 122.820 0.004 0.000 1.877 67 A HA -0.150 4.171 4.320 0.001 0.000 0.216 67 A C 2.565 180.158 177.584 0.016 0.000 1.186 67 A CA 1.322 53.363 52.037 0.007 0.000 0.620 67 A CB -0.864 18.134 19.000 -0.003 0.000 0.822 67 A HN 0.118 nan 8.150 nan 0.000 0.443 68 V N 0.254 120.175 119.914 0.012 0.000 2.233 68 V HA -0.308 3.813 4.120 0.001 0.000 0.247 68 V C 2.597 178.738 176.094 0.078 0.000 1.050 68 V CA 2.156 64.472 62.300 0.027 0.000 1.010 68 V CB -0.902 30.928 31.823 0.013 0.000 0.637 68 V HN 0.586 nan 8.190 nan 0.000 0.444 69 L N 0.063 121.341 121.223 0.093 0.000 2.043 69 L HA -0.247 4.094 4.340 0.001 0.000 0.212 69 L C 2.768 179.711 176.870 0.122 0.000 1.075 69 L CA 1.984 56.918 54.840 0.157 0.000 0.752 69 L CB -0.745 41.374 42.059 0.102 0.000 0.891 69 L HN 0.479 nan 8.230 nan 0.000 0.432 70 S N -0.246 115.498 115.700 0.073 0.000 2.365 70 S HA -0.283 4.187 4.470 0.001 0.000 0.221 70 S C 2.162 176.798 174.600 0.059 0.000 1.037 70 S CA 1.634 59.869 58.200 0.058 0.000 1.060 70 S CB -0.252 62.971 63.200 0.037 0.000 0.974 70 S HN 0.452 nan 8.310 nan 0.000 0.427 71 A N 1.849 124.697 122.820 0.048 0.000 1.884 71 A HA -0.000 4.321 4.320 0.001 0.000 0.219 71 A C 2.569 180.183 177.584 0.051 0.000 1.197 71 A CA 2.533 54.594 52.037 0.040 0.000 0.637 71 A CB -1.689 17.325 19.000 0.024 0.000 0.827 71 A HN 0.986 nan 8.150 nan 0.000 0.450 72 A N -1.388 121.468 122.820 0.061 0.000 1.948 72 A HA -0.129 4.192 4.320 0.001 0.000 0.220 72 A C 2.305 179.927 177.584 0.062 0.000 1.177 72 A CA 2.481 54.543 52.037 0.042 0.000 0.636 72 A CB -1.265 17.755 19.000 0.034 0.000 0.815 72 A HN 0.484 nan 8.150 nan 0.000 0.449 73 T N -0.904 113.700 114.554 0.084 0.000 2.812 73 T HA -0.096 4.255 4.350 0.001 0.000 0.264 73 T C 1.857 176.632 174.700 0.125 0.000 1.042 73 T CA 1.320 63.481 62.100 0.102 0.000 1.140 73 T CB -0.169 68.753 68.868 0.090 0.000 0.870 73 T HN 0.687 nan 8.240 nan 0.000 0.445 74 E N 0.600 120.852 120.200 0.087 0.000 2.038 74 E HA -0.175 4.176 4.350 0.001 0.000 0.195 74 E C 2.243 178.886 176.600 0.072 0.000 1.000 74 E CA 1.597 58.039 56.400 0.070 0.000 0.803 74 E CB -0.120 29.608 29.700 0.046 0.000 0.750 74 E HN 0.355 nan 8.360 nan 0.000 0.448 75 T N 0.136 114.732 114.554 0.069 0.000 2.624 75 T HA -0.265 4.086 4.350 0.001 0.000 0.268 75 T C 1.565 176.309 174.700 0.073 0.000 1.041 75 T CA 1.799 63.933 62.100 0.057 0.000 1.159 75 T CB -0.714 68.185 68.868 0.052 0.000 0.863 75 T HN 0.385 nan 8.240 nan 0.000 0.434 76 Y N 1.841 122.131 120.300 -0.017 0.000 2.207 76 Y HA -0.170 4.381 4.550 0.001 0.000 0.287 76 Y C 2.521 178.408 175.900 -0.021 0.000 1.156 76 Y CA 1.407 59.493 58.100 -0.024 0.000 1.182 76 Y CB -0.378 38.064 38.460 -0.030 0.000 0.979 76 Y HN 0.111 nan 8.280 nan 0.000 0.521 77 S N -0.213 115.554 115.700 0.112 0.000 2.474 77 S HA -0.061 4.410 4.470 0.001 0.000 0.235 77 S C 1.991 176.549 174.600 -0.069 0.000 0.997 77 S CA 0.813 59.026 58.200 0.020 0.000 0.949 77 S CB -0.547 62.709 63.200 0.094 0.000 0.766 77 S HN 0.708 nan 8.310 nan 0.000 0.517 78 G N 0.969 109.732 108.800 -0.062 0.000 2.623 78 G HA2 0.171 4.132 3.960 0.001 0.000 0.214 78 G HA3 0.171 4.132 3.960 0.001 0.000 0.214 78 G C 0.454 175.293 174.900 -0.101 0.000 1.138 78 G CA -0.134 44.929 45.100 -0.061 0.000 0.794 78 G HN 0.339 nan 8.290 nan 0.000 0.535 79 L N 1.498 122.615 121.223 -0.177 0.000 2.473 79 L HA 0.273 4.614 4.340 0.001 0.000 0.268 79 L C 1.271 178.030 176.870 -0.184 0.000 1.215 79 L CA -0.384 54.342 54.840 -0.191 0.000 0.823 79 L CB 0.525 42.409 42.059 -0.292 0.000 1.099 79 L HN 0.117 nan 8.230 nan 0.000 0.483 80 T N -2.011 112.459 114.554 -0.138 0.000 2.913 80 T HA 0.240 4.591 4.350 0.001 0.000 0.287 80 T C -1.880 172.729 174.700 -0.152 0.000 1.008 80 T CA -1.814 60.214 62.100 -0.119 0.000 1.067 80 T CB 1.480 70.299 68.868 -0.081 0.000 0.996 80 T HN 0.339 nan 8.240 nan 0.000 0.513 81 P HA -0.154 nan 4.420 nan 0.000 0.217 81 P C 1.399 178.599 177.300 -0.168 0.000 1.151 81 P CA 1.191 64.208 63.100 -0.139 0.000 0.849 81 P CB 0.117 31.757 31.700 -0.099 0.000 0.787 82 E N -0.437 119.672 120.200 -0.151 0.000 2.051 82 E HA -0.242 4.108 4.350 0.001 0.000 0.192 82 E C 2.043 178.481 176.600 -0.270 0.000 0.991 82 E CA 1.191 57.481 56.400 -0.183 0.000 0.799 82 E CB -0.200 29.438 29.700 -0.104 0.000 0.748 82 E HN 0.297 nan 8.360 nan 0.000 0.449 83 Q N 0.315 120.012 119.800 -0.172 0.000 2.016 83 Q HA -0.152 4.189 4.340 0.001 0.000 0.200 83 Q C 2.247 178.136 176.000 -0.185 0.000 0.978 83 Q CA 1.375 57.110 55.803 -0.113 0.000 0.833 83 Q CB -0.076 28.627 28.738 -0.059 0.000 0.895 83 Q HN 0.137 nan 8.270 nan 0.000 0.427 84 K N 0.665 120.921 120.400 -0.241 0.000 2.077 84 K HA -0.254 4.067 4.320 0.001 0.000 0.213 84 K C 2.118 178.607 176.600 -0.185 0.000 1.051 84 K CA 1.385 57.514 56.287 -0.262 0.000 0.929 84 K CB -0.419 31.888 32.500 -0.322 0.000 0.715 84 K HN 0.211 nan 8.250 nan 0.000 0.451 85 A N 0.693 123.347 122.820 -0.277 0.000 2.042 85 A HA -0.211 4.110 4.320 0.001 0.000 0.222 85 A C 1.674 179.110 177.584 -0.247 0.000 1.167 85 A CA 1.620 53.478 52.037 -0.298 0.000 0.649 85 A CB -0.729 18.026 19.000 -0.410 0.000 0.809 85 A HN 0.342 nan 8.150 nan 0.000 0.457 86 Y N -0.783 119.487 120.300 -0.051 0.000 2.519 86 Y HA 0.012 4.562 4.550 0.001 0.000 0.287 86 Y C 2.387 178.261 175.900 -0.044 0.000 1.128 86 Y CA 0.237 58.314 58.100 -0.037 0.000 1.282 86 Y CB -0.723 37.723 38.460 -0.025 0.000 1.027 86 Y HN 0.103 nan 8.280 nan 0.000 0.551 87 V N 0.975 120.917 119.914 0.047 0.000 2.295 87 V HA -0.231 3.890 4.120 0.001 0.000 0.246 87 V C -0.270 175.676 176.094 -0.247 0.000 1.049 87 V CA 1.911 64.168 62.300 -0.071 0.000 1.024 87 V CB -1.809 29.957 31.823 -0.095 0.000 0.648 87 V HN 0.238 nan 8.190 nan 0.000 0.447 88 P HA -0.218 nan 4.420 nan 0.000 0.217 88 P C 1.678 178.968 177.300 -0.017 0.000 1.151 88 P CA 2.206 65.175 63.100 -0.219 0.000 0.849 88 P CB -0.137 31.490 31.700 -0.122 0.000 0.787 89 A N -1.284 121.554 122.820 0.030 0.000 1.873 89 A HA -0.182 4.139 4.320 0.001 0.000 0.215 89 A C 2.155 179.806 177.584 0.113 0.000 1.186 89 A CA 1.829 53.911 52.037 0.076 0.000 0.616 89 A CB -1.385 17.666 19.000 0.086 0.000 0.823 89 A HN 0.094 nan 8.150 nan 0.000 0.442 90 M N -1.634 118.049 119.600 0.139 0.000 2.080 90 M HA -0.131 4.350 4.480 0.001 0.000 0.260 90 M C 2.014 178.471 176.300 0.262 0.000 1.068 90 M CA 1.548 56.959 55.300 0.185 0.000 1.109 90 M CB -0.613 32.117 32.600 0.217 0.000 1.342 90 M HN 0.396 nan 8.290 nan 0.000 0.405 91 F N 1.070 121.019 119.950 -0.001 0.000 2.027 91 F HA -0.259 4.268 4.527 0.001 0.000 0.297 91 F C 2.820 178.600 175.800 -0.032 0.000 1.129 91 F CA 1.960 59.944 58.000 -0.027 0.000 1.195 91 F CB -1.696 37.291 39.000 -0.022 0.000 0.960 91 F HN 0.153 nan 8.300 nan 0.000 0.485 92 T N 0.035 114.713 114.554 0.207 0.000 2.803 92 T HA -0.186 4.165 4.350 0.001 0.000 0.269 92 T C 2.165 176.902 174.700 0.063 0.000 1.052 92 T CA 1.343 63.504 62.100 0.101 0.000 1.136 92 T CB -0.725 68.195 68.868 0.087 0.000 0.864 92 T HN 0.307 nan 8.240 nan 0.000 0.467 93 A N 1.104 123.969 122.820 0.075 0.000 1.898 93 A HA 0.327 4.648 4.320 0.001 0.000 0.216 93 A C 2.428 180.033 177.584 0.035 0.000 1.181 93 A CA 1.529 53.599 52.037 0.054 0.000 0.620 93 A CB -0.668 18.370 19.000 0.064 0.000 0.819 93 A HN 0.518 nan 8.150 nan 0.000 0.442 94 A N -1.868 120.966 122.820 0.023 0.000 2.267 94 A HA 0.558 4.879 4.320 0.001 0.000 0.213 94 A C 1.518 179.059 177.584 -0.072 0.000 1.192 94 A CA 0.572 52.602 52.037 -0.011 0.000 0.851 94 A CB -0.008 18.988 19.000 -0.008 0.000 0.881 94 A HN 0.403 nan 8.150 nan 0.000 0.494 95 L N -2.892 118.270 121.223 -0.102 0.000 3.154 95 L HA 0.240 4.581 4.340 0.001 0.000 0.280 95 L C -0.721 176.098 176.870 -0.086 0.000 1.134 95 L CA -0.148 54.580 54.840 -0.185 0.000 1.037 95 L CB 0.199 41.972 42.059 -0.476 0.000 1.571 95 L HN 0.289 nan 8.230 nan 0.000 0.576 96 N N 1.596 120.279 118.700 -0.028 0.000 2.682 96 N HA -0.084 4.657 4.740 0.001 0.000 0.269 96 N C -1.287 174.234 175.510 0.019 0.000 1.193 96 N CA 0.374 53.431 53.050 0.011 0.000 0.660 96 N CB -0.775 37.724 38.487 0.019 0.000 0.905 96 N HN 0.099 nan 8.380 nan 0.000 0.558 97 I N 0.505 121.101 120.570 0.043 0.000 2.690 97 I HA 0.098 4.269 4.170 0.001 0.000 0.286 97 I C 0.200 176.380 176.117 0.105 0.000 1.313 97 I CA -0.471 60.870 61.300 0.068 0.000 1.070 97 I CB 1.559 39.592 38.000 0.054 0.000 1.323 97 I HN 0.236 nan 8.210 nan 0.000 0.432 98 Q N 2.471 122.320 119.800 0.081 0.000 2.535 98 Q HA 0.630 4.971 4.340 0.001 0.000 0.228 98 Q C 0.329 176.382 176.000 0.088 0.000 1.062 98 Q CA 0.396 56.243 55.803 0.073 0.000 0.967 98 Q CB 0.683 29.450 28.738 0.049 0.000 1.273 98 Q HN 0.655 nan 8.270 nan 0.000 0.554 99 T N -1.137 113.450 114.554 0.054 0.000 3.610 99 T HA 0.334 4.685 4.350 0.001 0.000 0.419 99 T C -1.035 173.654 174.700 -0.019 0.000 1.582 99 T CA -0.136 61.984 62.100 0.035 0.000 1.146 99 T CB 0.030 68.946 68.868 0.080 0.000 1.460 99 T HN 0.695 nan 8.240 nan 0.000 0.465 100 S N 2.397 118.088 115.700 -0.015 0.000 2.645 100 S HA 0.437 4.908 4.470 0.001 0.000 0.266 100 S C 1.994 176.569 174.600 -0.042 0.000 1.258 100 S CA -0.027 58.158 58.200 -0.024 0.000 0.990 100 S CB 0.808 64.004 63.200 -0.007 0.000 0.967 100 S HN 1.731 nan 8.310 nan 0.000 0.556 101 V N -0.280 119.617 119.914 -0.028 0.000 3.241 101 V HA -0.017 4.104 4.120 0.001 0.000 0.269 101 V C 1.170 177.301 176.094 0.062 0.000 1.151 101 V CA 1.388 63.691 62.300 0.006 0.000 1.158 101 V CB -1.331 30.485 31.823 -0.010 0.000 0.764 101 V HN 0.747 nan 8.190 nan 0.000 0.508 102 N N 1.407 120.122 118.700 0.024 0.000 2.607 102 N HA -0.035 4.706 4.740 0.001 0.000 0.207 102 N C 2.033 177.548 175.510 0.009 0.000 1.040 102 N CA 1.743 54.814 53.050 0.035 0.000 0.947 102 N CB -0.440 38.063 38.487 0.026 0.000 1.293 102 N HN 0.692 nan 8.380 nan 0.000 0.446 103 T N 0.094 114.652 114.554 0.006 0.000 3.052 103 T HA -0.025 4.326 4.350 0.001 0.000 0.270 103 T C 2.008 176.724 174.700 0.027 0.000 1.147 103 T CA 0.573 62.685 62.100 0.020 0.000 1.089 103 T CB -0.599 68.287 68.868 0.030 0.000 0.875 103 T HN -0.146 nan 8.240 nan 0.000 0.541 104 V N 1.624 121.510 119.914 -0.046 0.000 2.214 104 V HA -0.224 3.897 4.120 0.001 0.000 0.247 104 V C 2.880 179.002 176.094 0.047 0.000 1.051 104 V CA 2.120 64.379 62.300 -0.069 0.000 1.003 104 V CB -1.055 30.479 31.823 -0.482 0.000 0.635 104 V HN 0.480 nan 8.190 nan 0.000 0.447 105 V N 0.035 119.862 119.914 -0.144 0.000 2.277 105 V HA -0.384 3.736 4.120 0.001 0.000 0.253 105 V C 2.501 178.660 176.094 0.109 0.000 1.067 105 V CA 2.759 65.033 62.300 -0.043 0.000 1.047 105 V CB -0.957 30.832 31.823 -0.056 0.000 0.649 105 V HN 0.493 nan 8.190 nan 0.000 0.447 106 R N -0.098 120.450 120.500 0.080 0.000 2.061 106 R HA -0.168 4.173 4.340 0.001 0.000 0.230 106 R C 2.219 178.589 176.300 0.116 0.000 1.140 106 R CA 2.029 58.179 56.100 0.084 0.000 0.940 106 R CB -0.480 29.854 30.300 0.056 0.000 0.839 106 R HN 0.527 nan 8.270 nan 0.000 0.429 107 D N 0.128 120.614 120.400 0.143 0.000 2.149 107 D HA -0.226 4.415 4.640 0.001 0.000 0.194 107 D C 1.564 177.982 176.300 0.196 0.000 1.001 107 D CA 1.211 55.310 54.000 0.165 0.000 0.849 107 D CB -0.398 40.526 40.800 0.208 0.000 0.939 107 D HN 0.176 nan 8.370 nan 0.000 0.449 108 F N 1.799 121.795 119.950 0.076 0.000 2.046 108 F HA -0.168 4.359 4.527 0.001 0.000 0.297 108 F C 2.223 178.056 175.800 0.055 0.000 1.123 108 F CA 1.597 59.595 58.000 -0.003 0.000 1.199 108 F CB -0.440 38.543 39.000 -0.029 0.000 0.972 108 F HN -0.079 nan 8.300 nan 0.000 0.474 109 E N -0.000 120.221 120.200 0.037 0.000 2.114 109 E HA -0.296 4.055 4.350 0.001 0.000 0.199 109 E C 1.984 178.515 176.600 -0.115 0.000 1.008 109 E CA 1.524 57.875 56.400 -0.081 0.000 0.810 109 E CB -0.383 29.329 29.700 0.020 0.000 0.739 109 E HN 0.490 nan 8.360 nan 0.000 0.456 110 N N 0.277 118.955 118.700 -0.037 0.000 2.058 110 N HA -0.189 4.552 4.740 0.001 0.000 0.191 110 N C 1.781 177.242 175.510 -0.081 0.000 1.037 110 N CA 1.117 54.143 53.050 -0.039 0.000 0.848 110 N CB -0.659 37.835 38.487 0.012 0.000 1.021 110 N HN 0.260 nan 8.380 nan 0.000 0.422 111 Y N 2.532 122.731 120.300 -0.169 0.000 2.114 111 Y HA -0.244 4.306 4.550 0.001 0.000 0.282 111 Y C 2.282 178.024 175.900 -0.264 0.000 1.165 111 Y CA 1.443 59.426 58.100 -0.195 0.000 1.148 111 Y CB -0.529 37.805 38.460 -0.209 0.000 0.972 111 Y HN -0.201 nan 8.280 nan 0.000 0.504 112 V N 1.240 120.900 119.914 -0.424 0.000 2.220 112 V HA -0.373 3.748 4.120 0.001 0.000 0.246 112 V C 2.500 178.378 176.094 -0.360 0.000 1.049 112 V CA 2.392 64.406 62.300 -0.476 0.000 1.003 112 V CB -0.821 30.695 31.823 -0.512 0.000 0.634 112 V HN 0.317 nan 8.190 nan 0.000 0.444 113 K N 0.052 120.298 120.400 -0.257 0.000 2.052 113 K HA -0.289 4.032 4.320 0.001 0.000 0.215 113 K C 2.162 178.648 176.600 -0.190 0.000 1.053 113 K CA 2.154 58.333 56.287 -0.179 0.000 0.934 113 K CB -0.677 31.748 32.500 -0.125 0.000 0.717 113 K HN 0.628 nan 8.250 nan 0.000 0.450 114 Q N 0.011 119.682 119.800 -0.216 0.000 1.921 114 Q HA -0.139 4.202 4.340 0.001 0.000 0.208 114 Q C 2.293 178.145 176.000 -0.246 0.000 0.994 114 Q CA 2.343 58.024 55.803 -0.203 0.000 0.857 114 Q CB -0.580 28.037 28.738 -0.203 0.000 0.925 114 Q HN 0.361 nan 8.270 nan 0.000 0.421 115 T N 0.874 115.191 114.554 -0.395 0.000 2.624 115 T HA -0.238 4.113 4.350 0.001 0.000 0.268 115 T C 2.048 176.598 174.700 -0.250 0.000 1.041 115 T CA 1.583 63.450 62.100 -0.388 0.000 1.159 115 T CB -0.683 67.780 68.868 -0.676 0.000 0.863 115 T HN 0.395 nan 8.240 nan 0.000 0.434 116 c N 1.800 120.252 118.600 -0.246 0.000 2.449 116 c HA 0.070 4.641 4.570 0.001 0.000 0.283 116 c C 2.184 176.204 174.090 -0.116 0.000 1.453 116 c CA 0.007 56.241 56.329 -0.158 0.000 1.779 116 c CB -1.343 41.077 42.510 -0.149 0.000 1.779 116 c HN 0.533 nan 8.230 nan 0.000 0.546 117 N N 0.374 119.001 118.700 -0.121 0.000 2.205 117 N HA 0.065 4.806 4.740 0.001 0.000 0.201 117 N C 0.276 175.738 175.510 -0.079 0.000 1.128 117 N CA 0.136 53.132 53.050 -0.089 0.000 0.867 117 N CB 0.194 38.631 38.487 -0.084 0.000 0.996 117 N HN 0.336 nan 8.380 nan 0.000 0.503 118 S N 0.443 116.087 115.700 -0.093 0.000 2.559 118 S HA 0.016 4.486 4.470 0.001 0.000 0.282 118 S C 1.429 175.995 174.600 -0.057 0.000 1.336 118 S CA -0.142 58.012 58.200 -0.077 0.000 1.037 118 S CB 1.017 64.166 63.200 -0.085 0.000 0.853 118 S HN 0.196 nan 8.310 nan 0.000 0.523 119 S N 2.204 117.877 115.700 -0.046 0.000 2.382 119 S HA -0.148 4.323 4.470 0.001 0.000 0.228 119 S C 2.294 176.873 174.600 -0.035 0.000 1.027 119 S CA 0.974 59.152 58.200 -0.036 0.000 0.991 119 S CB -0.580 62.602 63.200 -0.030 0.000 0.823 119 S HN 0.815 nan 8.310 nan 0.000 0.469 120 A N 1.294 124.092 122.820 -0.037 0.000 1.917 120 A HA -0.122 4.199 4.320 0.001 0.000 0.219 120 A C 2.319 179.883 177.584 -0.034 0.000 1.182 120 A CA 2.001 54.018 52.037 -0.033 0.000 0.633 120 A CB -0.943 18.037 19.000 -0.034 0.000 0.819 120 A HN 0.367 nan 8.150 nan 0.000 0.448 121 V N -0.054 119.834 119.914 -0.043 0.000 2.249 121 V HA -0.186 3.935 4.120 0.001 0.000 0.239 121 V C 2.681 178.754 176.094 -0.036 0.000 1.038 121 V CA 1.747 64.022 62.300 -0.042 0.000 1.005 121 V CB -1.218 30.571 31.823 -0.057 0.000 0.646 121 V HN 0.593 nan 8.190 nan 0.000 0.455 122 V N -1.214 118.676 119.914 -0.039 0.000 2.568 122 V HA -0.210 3.911 4.120 0.001 0.000 0.253 122 V C 1.729 177.807 176.094 -0.026 0.000 1.072 122 V CA 2.342 64.622 62.300 -0.033 0.000 1.084 122 V CB -0.894 30.907 31.823 -0.036 0.000 0.676 122 V HN 0.525 nan 8.190 nan 0.000 0.469 123 D N 0.323 120.707 120.400 -0.026 0.000 2.340 123 D HA 0.057 4.698 4.640 0.001 0.000 0.220 123 D C 0.617 176.906 176.300 -0.019 0.000 1.039 123 D CA 0.171 54.158 54.000 -0.021 0.000 0.866 123 D CB -0.359 40.429 40.800 -0.021 0.000 0.913 123 D HN 0.468 nan 8.370 nan 0.000 0.523 124 N N 1.446 120.133 118.700 -0.020 0.000 2.416 124 N HA -0.037 4.703 4.740 0.001 0.000 0.265 124 N C 0.684 176.185 175.510 -0.015 0.000 1.195 124 N CA 0.172 53.211 53.050 -0.018 0.000 0.943 124 N CB 1.059 39.534 38.487 -0.020 0.000 1.115 124 N HN -0.171 nan 8.380 nan 0.000 0.481 125 K N 3.077 123.469 120.400 -0.013 0.000 2.373 125 K HA 0.184 4.505 4.320 0.001 0.000 0.202 125 K C -0.204 176.390 176.600 -0.010 0.000 1.025 125 K CA -0.369 55.912 56.287 -0.011 0.000 1.115 125 K CB -0.103 32.391 32.500 -0.010 0.000 0.858 125 K HN 0.387 nan 8.250 nan 0.000 0.525 126 L N 1.724 122.940 121.223 -0.012 0.000 2.456 126 L HA 0.156 4.497 4.340 0.001 0.000 0.277 126 L C 1.031 177.894 176.870 -0.011 0.000 1.124 126 L CA 0.564 55.397 54.840 -0.011 0.000 0.880 126 L CB 0.670 42.721 42.059 -0.014 0.000 1.192 126 L HN 0.125 nan 8.230 nan 0.000 0.463 127 K N 4.362 124.757 120.400 -0.008 0.000 1.991 127 K HA -0.057 4.263 4.320 0.001 0.000 0.212 127 K C 0.279 176.873 176.600 -0.008 0.000 1.049 127 K CA 1.366 57.649 56.287 -0.006 0.000 0.932 127 K CB -0.006 32.493 32.500 -0.003 0.000 0.717 127 K HN 0.626 nan 8.250 nan 0.000 0.441 128 I N 2.124 122.688 120.570 -0.010 0.000 2.312 128 I HA 0.133 4.304 4.170 0.001 0.000 0.291 128 I C -0.568 175.533 176.117 -0.026 0.000 1.031 128 I CA 0.227 61.519 61.300 -0.014 0.000 1.293 128 I CB 1.404 39.400 38.000 -0.007 0.000 1.403 128 I HN 0.127 nan 8.210 nan 0.000 0.484 129 Q N 5.067 124.842 119.800 -0.043 0.000 2.337 129 Q HA 0.477 4.818 4.340 0.001 0.000 0.266 129 Q C -0.874 175.060 176.000 -0.110 0.000 1.023 129 Q CA -0.970 54.793 55.803 -0.067 0.000 0.829 129 Q CB 2.058 30.757 28.738 -0.065 0.000 1.306 129 Q HN 0.490 nan 8.270 nan 0.000 0.449 130 N N 1.236 119.867 118.700 -0.116 0.000 2.455 130 N HA 0.257 4.998 4.740 0.001 0.000 0.280 130 N C -1.001 174.368 175.510 -0.234 0.000 1.055 130 N CA -0.188 52.767 53.050 -0.158 0.000 0.961 130 N CB 1.658 40.065 38.487 -0.133 0.000 1.121 130 N HN 0.217 nan 8.380 nan 0.000 0.476 131 V N 3.529 123.261 119.914 -0.304 0.000 2.370 131 V HA 0.379 4.500 4.120 0.001 0.000 0.279 131 V C -0.009 175.978 176.094 -0.179 0.000 1.029 131 V CA -0.507 61.578 62.300 -0.359 0.000 0.870 131 V CB 0.957 32.262 31.823 -0.864 0.000 0.984 131 V HN 0.454 nan 8.190 nan 0.000 0.451 132 I N 6.359 126.821 120.570 -0.180 0.000 2.493 132 I HA 0.393 4.564 4.170 0.001 0.000 0.279 132 I C -0.051 176.033 176.117 -0.055 0.000 1.045 132 I CA -0.385 60.786 61.300 -0.215 0.000 1.106 132 I CB 1.365 39.163 38.000 -0.337 0.000 1.216 132 I HN 0.358 nan 8.210 nan 0.000 0.459 133 I N 5.179 125.768 120.570 0.031 0.000 3.432 133 I HA 0.218 4.389 4.170 0.001 0.000 0.291 133 I C 1.140 177.275 176.117 0.031 0.000 1.127 133 I CA 0.116 61.452 61.300 0.060 0.000 0.962 133 I CB 0.850 38.919 38.000 0.115 0.000 1.550 133 I HN 0.514 nan 8.210 nan 0.000 0.736 134 D N -1.154 119.261 120.400 0.024 0.000 2.516 134 D HA 0.149 4.790 4.640 0.001 0.000 0.241 134 D C 0.082 176.364 176.300 -0.030 0.000 1.246 134 D CA -0.095 53.914 54.000 0.014 0.000 0.808 134 D CB 0.743 41.555 40.800 0.021 0.000 1.147 134 D HN 0.610 nan 8.370 nan 0.000 0.527 135 E N -0.650 119.510 120.200 -0.067 0.000 2.381 135 E HA 0.501 4.852 4.350 0.001 0.000 0.286 135 E C -2.225 174.227 176.600 -0.247 0.000 0.960 135 E CA -0.791 55.495 56.400 -0.190 0.000 0.793 135 E CB 2.044 31.689 29.700 -0.092 0.000 1.225 135 E HN 0.120 nan 8.360 nan 0.000 0.420 136 c N 4.377 122.657 118.600 -0.533 0.000 3.199 136 c HA 0.628 5.199 4.570 0.001 0.000 0.392 136 c C -2.115 171.591 174.090 -0.639 0.000 1.050 136 c CA -0.409 55.688 56.329 -0.386 0.000 1.222 136 c CB 0.389 42.807 42.510 -0.153 0.000 1.595 136 c HN 0.762 nan 8.230 nan 0.000 0.560 137 Y N 2.671 122.980 120.300 0.015 0.000 2.536 137 Y HA 0.770 5.321 4.550 0.001 0.000 0.347 137 Y C 0.649 176.572 175.900 0.039 0.000 1.000 137 Y CA 0.038 58.160 58.100 0.037 0.000 1.051 137 Y CB 2.392 40.857 38.460 0.008 0.000 1.259 137 Y HN 0.959 nan 8.280 nan 0.000 0.468 138 G N 0.239 109.162 108.800 0.206 0.000 2.667 138 G HA2 0.634 4.595 3.960 0.001 0.000 0.298 138 G HA3 0.634 4.595 3.960 0.001 0.000 0.298 138 G C -1.320 173.644 174.900 0.106 0.000 1.377 138 G CA -0.831 44.341 45.100 0.120 0.000 0.964 138 G HN 0.819 nan 8.290 nan 0.000 0.493 139 A N 2.016 124.878 122.820 0.070 0.000 2.425 139 A HA 0.580 4.901 4.320 0.001 0.000 0.242 139 A C -0.907 176.703 177.584 0.043 0.000 1.077 139 A CA -0.662 51.405 52.037 0.050 0.000 0.781 139 A CB 0.372 19.392 19.000 0.032 0.000 1.020 139 A HN 0.435 nan 8.150 nan 0.000 0.494 140 P HA -0.111 nan 4.420 nan 0.000 0.215 140 P C 1.718 179.029 177.300 0.018 0.000 1.157 140 P CA 1.895 65.009 63.100 0.024 0.000 0.868 140 P CB 0.024 31.734 31.700 0.018 0.000 0.788 141 G N -0.372 108.438 108.800 0.016 0.000 2.604 141 G HA2 -0.153 3.808 3.960 0.001 0.000 0.216 141 G HA3 -0.153 3.808 3.960 0.001 0.000 0.216 141 G C 0.373 175.282 174.900 0.015 0.000 1.265 141 G CA 1.030 46.138 45.100 0.013 0.000 0.804 141 G HN 0.453 nan 8.290 nan 0.000 0.579 142 S N 1.690 117.401 115.700 0.019 0.000 2.451 142 S HA 0.660 5.131 4.470 0.001 0.000 0.301 142 S C -2.679 171.938 174.600 0.027 0.000 1.116 142 S CA -1.475 56.737 58.200 0.021 0.000 1.093 142 S CB 2.896 66.108 63.200 0.020 0.000 1.017 142 S HN 0.299 nan 8.310 nan 0.000 0.482 143 P HA 0.307 nan 4.420 nan 0.000 0.278 143 P C -0.674 176.647 177.300 0.035 0.000 1.266 143 P CA -0.398 62.721 63.100 0.031 0.000 0.807 143 P CB 0.605 32.319 31.700 0.022 0.000 1.094 144 T N 1.669 116.247 114.554 0.040 0.000 2.806 144 T HA 0.248 4.599 4.350 0.001 0.000 0.290 144 T C 0.003 174.728 174.700 0.042 0.000 0.966 144 T CA -0.122 62.004 62.100 0.044 0.000 1.060 144 T CB -0.421 68.479 68.868 0.053 0.000 0.927 144 T HN 0.312 nan 8.240 nan 0.000 0.485 145 N N 2.907 121.635 118.700 0.048 0.000 2.457 145 N HA 0.452 5.193 4.740 0.001 0.000 0.250 145 N C -0.908 174.650 175.510 0.080 0.000 0.982 145 N CA -0.411 52.673 53.050 0.056 0.000 0.941 145 N CB 0.918 39.435 38.487 0.051 0.000 1.120 145 N HN 0.415 nan 8.380 nan 0.000 0.505 146 L N 1.203 122.491 121.223 0.108 0.000 2.325 146 L HA 0.515 4.856 4.340 0.001 0.000 0.278 146 L C 0.044 177.058 176.870 0.239 0.000 1.023 146 L CA -0.658 54.284 54.840 0.170 0.000 0.811 146 L CB 1.811 44.001 42.059 0.219 0.000 1.249 146 L HN 0.516 nan 8.230 nan 0.000 0.431 147 E N 2.322 122.648 120.200 0.211 0.000 2.224 147 E HA 0.301 4.652 4.350 0.001 0.000 0.265 147 E C -1.796 174.888 176.600 0.140 0.000 0.878 147 E CA -0.665 55.856 56.400 0.201 0.000 0.759 147 E CB 1.887 31.649 29.700 0.104 0.000 1.164 147 E HN 0.390 nan 8.360 nan 0.000 0.414 148 F N 5.566 125.497 119.950 -0.031 0.000 2.391 148 F HA 0.384 4.912 4.527 0.002 0.000 0.359 148 F C -0.709 175.007 175.800 -0.141 0.000 1.122 148 F CA -0.714 57.138 58.000 -0.246 0.000 1.120 148 F CB 0.457 39.004 39.000 -0.754 0.000 1.142 148 F HN 0.411 nan 8.300 nan 0.000 0.483 149 I N 5.817 126.091 120.570 -0.494 0.000 2.322 149 I HA 0.097 4.267 4.170 0.001 0.000 0.292 149 I C -0.017 175.913 176.117 -0.311 0.000 1.060 149 I CA -0.195 60.937 61.300 -0.281 0.000 1.309 149 I CB 0.264 38.125 38.000 -0.232 0.000 1.415 149 I HN 0.467 nan 8.210 nan 0.000 0.492 150 N N 4.172 122.848 118.700 -0.040 0.000 2.405 150 N HA 0.018 4.759 4.740 0.001 0.000 0.260 150 N C 1.293 176.799 175.510 -0.005 0.000 1.152 150 N CA 0.238 53.324 53.050 0.060 0.000 0.948 150 N CB 0.787 39.342 38.487 0.113 0.000 1.111 150 N HN 0.715 nan 8.380 nan 0.000 0.485 151 T N 0.884 115.424 114.554 -0.023 0.000 2.904 151 T HA 0.112 4.463 4.350 0.001 0.000 0.267 151 T C 1.331 176.029 174.700 -0.004 0.000 1.059 151 T CA 0.986 63.069 62.100 -0.028 0.000 1.137 151 T CB -0.267 68.579 68.868 -0.037 0.000 0.879 151 T HN 0.645 nan 8.240 nan 0.000 0.467 152 G N 0.618 109.426 108.800 0.014 0.000 2.211 152 G HA2 -0.091 3.870 3.960 0.001 0.000 0.201 152 G HA3 -0.091 3.870 3.960 0.001 0.000 0.201 152 G C 0.203 175.109 174.900 0.010 0.000 0.997 152 G CA 0.205 45.312 45.100 0.013 0.000 0.652 152 G HN 1.456 nan 8.290 nan 0.000 0.500 153 S N -0.697 115.009 115.700 0.010 0.000 2.570 153 S HA 0.773 5.244 4.470 0.001 0.000 0.286 153 S C 1.057 175.662 174.600 0.007 0.000 1.099 153 S CA 0.693 58.895 58.200 0.003 0.000 0.913 153 S CB 1.981 65.178 63.200 -0.006 0.000 1.085 153 S HN 0.502 nan 8.310 nan 0.000 0.480 154 S N 1.483 117.183 115.700 -0.001 0.000 2.370 154 S HA -0.146 4.325 4.470 0.001 0.000 0.226 154 S C 1.724 176.320 174.600 -0.007 0.000 1.033 154 S CA 1.723 59.921 58.200 -0.003 0.000 1.011 154 S CB -0.491 62.701 63.200 -0.013 0.000 0.852 154 S HN 0.830 nan 8.310 nan 0.000 0.457 155 K N 0.868 121.257 120.400 -0.018 0.000 2.097 155 K HA -0.055 4.265 4.320 0.001 0.000 0.205 155 K C 2.229 178.813 176.600 -0.026 0.000 1.050 155 K CA 1.189 57.458 56.287 -0.030 0.000 0.938 155 K CB -0.534 31.944 32.500 -0.037 0.000 0.718 155 K HN 0.360 nan 8.250 nan 0.000 0.442 156 G N 0.851 109.641 108.800 -0.017 0.000 2.404 156 G HA2 -0.246 3.715 3.960 0.001 0.000 0.215 156 G HA3 -0.246 3.715 3.960 0.001 0.000 0.215 156 G C 1.226 176.119 174.900 -0.011 0.000 1.174 156 G CA 0.746 45.834 45.100 -0.020 0.000 0.780 156 G HN 0.287 nan 8.290 nan 0.000 0.537 157 N N 0.107 118.827 118.700 0.033 0.000 2.289 157 N HA -0.125 4.616 4.740 0.001 0.000 0.184 157 N C 2.075 177.662 175.510 0.128 0.000 1.016 157 N CA 1.117 54.240 53.050 0.123 0.000 0.872 157 N CB -0.784 37.835 38.487 0.221 0.000 0.973 157 N HN 0.381 nan 8.380 nan 0.000 0.433 158 c N 1.025 119.657 118.600 0.053 0.000 2.413 158 c HA 0.005 4.576 4.570 0.001 0.000 0.276 158 c C 2.723 176.831 174.090 0.029 0.000 1.248 158 c CA 1.309 57.656 56.329 0.029 0.000 1.742 158 c CB -1.157 41.336 42.510 -0.028 0.000 2.017 158 c HN 0.464 nan 8.230 nan 0.000 0.481 159 A N 0.611 123.429 122.820 -0.002 0.000 1.873 159 A HA 0.031 4.351 4.320 0.001 0.000 0.215 159 A C 2.138 179.749 177.584 0.045 0.000 1.186 159 A CA 1.683 53.721 52.037 0.001 0.000 0.616 159 A CB -0.598 18.387 19.000 -0.025 0.000 0.823 159 A HN 0.552 nan 8.150 nan 0.000 0.442 160 I N 0.234 120.787 120.570 -0.030 0.000 2.208 160 I HA -0.244 3.927 4.170 0.001 0.000 0.245 160 I C 2.385 178.493 176.117 -0.015 0.000 1.097 160 I CA 2.069 63.275 61.300 -0.156 0.000 1.363 160 I CB -1.095 36.585 38.000 -0.533 0.000 1.051 160 I HN 0.456 nan 8.210 nan 0.000 0.413 161 K N 0.996 121.498 120.400 0.171 0.000 2.057 161 K HA -0.136 4.185 4.320 0.001 0.000 0.207 161 K C 2.216 178.930 176.600 0.189 0.000 1.049 161 K CA 1.481 57.938 56.287 0.283 0.000 0.931 161 K CB -0.024 32.621 32.500 0.241 0.000 0.714 161 K HN 0.237 nan 8.250 nan 0.000 0.440 162 A N 1.179 124.108 122.820 0.180 0.000 1.902 162 A HA -0.158 4.163 4.320 0.001 0.000 0.217 162 A C 2.042 179.766 177.584 0.232 0.000 1.181 162 A CA 1.390 53.563 52.037 0.226 0.000 0.623 162 A CB -0.627 18.547 19.000 0.291 0.000 0.818 162 A HN 0.391 nan 8.150 nan 0.000 0.443 163 L N -0.896 120.470 121.223 0.238 0.000 2.017 163 L HA -0.126 4.215 4.340 0.001 0.000 0.208 163 L C 2.530 179.450 176.870 0.083 0.000 1.073 163 L CA 2.608 57.538 54.840 0.150 0.000 0.745 163 L CB -0.467 41.660 42.059 0.113 0.000 0.894 163 L HN 0.523 nan 8.230 nan 0.000 0.432 164 M N -1.065 118.598 119.600 0.105 0.000 2.108 164 M HA -0.279 4.202 4.480 0.001 0.000 0.261 164 M C 2.211 178.583 176.300 0.119 0.000 1.066 164 M CA 1.855 57.232 55.300 0.128 0.000 1.107 164 M CB -0.187 32.538 32.600 0.209 0.000 1.356 164 M HN 0.365 nan 8.290 nan 0.000 0.406 165 Q N -0.039 119.829 119.800 0.113 0.000 2.152 165 Q HA -0.202 4.138 4.340 0.001 0.000 0.206 165 Q C 2.082 178.115 176.000 0.055 0.000 0.985 165 Q CA 1.689 57.540 55.803 0.081 0.000 0.863 165 Q CB -0.367 28.410 28.738 0.065 0.000 0.904 165 Q HN 0.572 nan 8.270 nan 0.000 0.422 166 L N -0.235 121.012 121.223 0.039 0.000 2.044 166 L HA -0.143 4.198 4.340 0.001 0.000 0.205 166 L C 2.443 179.356 176.870 0.071 0.000 1.075 166 L CA 1.167 56.029 54.840 0.036 0.000 0.747 166 L CB -0.617 41.428 42.059 -0.023 0.000 0.903 166 L HN 0.233 nan 8.230 nan 0.000 0.435 167 T N -0.692 113.901 114.554 0.066 0.000 2.635 167 T HA -0.248 4.102 4.350 0.001 0.000 0.267 167 T C 1.881 176.630 174.700 0.082 0.000 1.040 167 T CA 2.299 64.444 62.100 0.074 0.000 1.156 167 T CB -0.534 68.378 68.868 0.074 0.000 0.863 167 T HN 0.576 nan 8.240 nan 0.000 0.430 168 T N 0.522 115.127 114.554 0.085 0.000 2.849 168 T HA -0.081 4.269 4.350 0.001 0.000 0.270 168 T C 1.746 176.500 174.700 0.090 0.000 1.066 168 T CA 0.851 62.997 62.100 0.077 0.000 1.130 168 T CB -0.226 68.678 68.868 0.061 0.000 0.864 168 T HN 0.154 nan 8.240 nan 0.000 0.481 169 K N 1.202 121.655 120.400 0.088 0.000 2.525 169 K HA 0.342 4.663 4.320 0.001 0.000 0.192 169 K C 2.030 178.684 176.600 0.090 0.000 1.029 169 K CA 0.763 57.107 56.287 0.095 0.000 1.029 169 K CB -0.305 32.247 32.500 0.087 0.000 0.814 169 K HN 0.598 nan 8.250 nan 0.000 0.503 170 A N 0.651 123.523 122.820 0.087 0.000 2.220 170 A HA -0.019 4.302 4.320 0.001 0.000 0.211 170 A C 1.874 179.491 177.584 0.055 0.000 1.176 170 A CA 0.756 52.831 52.037 0.065 0.000 0.834 170 A CB -0.199 18.844 19.000 0.072 0.000 0.868 170 A HN 0.313 nan 8.150 nan 0.000 0.488 171 T N -2.750 111.861 114.554 0.096 0.000 3.081 171 T HA -0.071 4.280 4.350 0.001 0.000 0.255 171 T C 1.627 176.418 174.700 0.152 0.000 1.113 171 T CA 1.516 63.689 62.100 0.121 0.000 1.082 171 T CB -0.830 68.128 68.868 0.150 0.000 0.939 171 T HN 0.458 nan 8.240 nan 0.000 0.506 172 T N -0.770 113.866 114.554 0.137 0.000 3.113 172 T HA 0.043 4.393 4.350 0.001 0.000 0.263 172 T C 1.804 176.432 174.700 -0.121 0.000 1.143 172 T CA 0.259 62.353 62.100 -0.011 0.000 1.090 172 T CB -0.215 68.665 68.868 0.021 0.000 0.922 172 T HN 0.220 nan 8.240 nan 0.000 0.521 173 Q N 0.609 120.361 119.800 -0.080 0.000 2.339 173 Q HA 0.217 4.558 4.340 0.001 0.000 0.205 173 Q C 2.346 178.274 176.000 -0.119 0.000 0.925 173 Q CA 0.661 56.382 55.803 -0.137 0.000 0.898 173 Q CB -0.128 28.494 28.738 -0.193 0.000 1.013 173 Q HN 0.796 nan 8.270 nan 0.000 0.504 174 I N -1.211 119.320 120.570 -0.066 0.000 2.233 174 I HA 0.082 4.253 4.170 0.001 0.000 0.243 174 I C 1.086 177.176 176.117 -0.045 0.000 1.093 174 I CA 0.707 61.981 61.300 -0.043 0.000 1.380 174 I CB -0.621 37.378 38.000 -0.002 0.000 1.067 174 I HN -0.143 nan 8.210 nan 0.000 0.413 175 A N 2.629 125.421 122.820 -0.047 0.000 2.395 175 A HA 0.553 4.874 4.320 0.001 0.000 0.286 175 A C -1.888 175.627 177.584 -0.115 0.000 1.193 175 A CA -1.031 50.970 52.037 -0.060 0.000 0.852 175 A CB -1.191 17.785 19.000 -0.039 0.000 1.118 175 A HN 0.285 nan 8.150 nan 0.000 0.524 176 P HA 0.000 nan 4.420 nan 0.000 0.216 176 P CA 0.000 63.050 63.100 -0.083 0.000 0.800 176 P CB 0.000 31.669 31.700 -0.052 0.000 0.726