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_I 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 0.000 177.589 177.584 0.008 0.000 1.274 4 A CA 0.000 52.037 52.037 0.000 0.000 0.836 4 A CB 0.000 19.003 19.000 0.005 0.000 0.831 5 A N 0.230 123.056 122.820 0.011 0.000 2.337 5 A HA 0.427 4.747 4.320 0.000 0.000 0.227 5 A C 1.633 179.227 177.584 0.016 0.000 1.259 5 A CA 1.531 53.577 52.037 0.015 0.000 0.870 5 A CB -0.912 18.097 19.000 0.014 0.000 0.927 5 A HN 1.711 nan 8.150 nan 0.000 0.497 6 S N -0.338 115.372 115.700 0.016 0.000 2.496 6 S HA -0.002 4.468 4.470 0.000 0.000 0.224 6 S C 1.618 176.230 174.600 0.019 0.000 0.996 6 S CA 0.398 58.608 58.200 0.016 0.000 0.927 6 S CB -0.363 62.846 63.200 0.015 0.000 0.774 6 S HN 0.304 nan 8.310 nan 0.000 0.524 7 I N 2.129 122.713 120.570 0.022 0.000 2.335 7 I HA -0.141 4.029 4.170 0.000 0.000 0.251 7 I C 2.766 178.901 176.117 0.030 0.000 1.129 7 I CA 1.513 62.830 61.300 0.028 0.000 1.402 7 I CB -1.297 36.720 38.000 0.029 0.000 1.069 7 I HN 0.436 nan 8.210 nan 0.000 0.424 8 Q N 0.690 120.507 119.800 0.029 0.000 2.137 8 Q HA -0.112 4.228 4.340 0.000 0.000 0.198 8 Q C 2.114 178.129 176.000 0.025 0.000 0.960 8 Q CA 1.940 57.761 55.803 0.030 0.000 0.847 8 Q CB -0.251 28.505 28.738 0.029 0.000 0.915 8 Q HN 0.385 nan 8.270 nan 0.000 0.448 9 T N -0.058 114.508 114.554 0.020 0.000 2.665 9 T HA -0.187 4.164 4.350 0.000 0.000 0.268 9 T C 1.672 176.381 174.700 0.015 0.000 1.035 9 T CA 1.907 64.016 62.100 0.016 0.000 1.151 9 T CB -0.645 68.230 68.868 0.012 0.000 0.862 9 T HN 0.410 nan 8.240 nan 0.000 0.438 10 T N 2.143 116.707 114.554 0.016 0.000 2.701 10 T HA -0.105 4.245 4.350 0.000 0.000 0.263 10 T C 2.323 177.034 174.700 0.020 0.000 1.040 10 T CA 1.632 63.741 62.100 0.016 0.000 1.147 10 T CB -0.659 68.219 68.868 0.017 0.000 0.865 10 T HN 0.435 nan 8.240 nan 0.000 0.426 11 V N 1.171 121.101 119.914 0.026 0.000 2.469 11 V HA -0.236 3.884 4.120 0.000 0.000 0.251 11 V C 1.712 177.821 176.094 0.025 0.000 1.064 11 V CA 2.126 64.444 62.300 0.030 0.000 1.066 11 V CB -1.148 30.701 31.823 0.042 0.000 0.667 11 V HN 0.454 nan 8.190 nan 0.000 0.461 12 N N 0.331 119.045 118.700 0.024 0.000 2.216 12 N HA -0.088 4.652 4.740 0.000 0.000 0.183 12 N C 1.847 177.366 175.510 0.014 0.000 1.017 12 N CA 1.537 54.599 53.050 0.021 0.000 0.861 12 N CB -0.306 38.194 38.487 0.021 0.000 0.986 12 N HN 0.517 nan 8.380 nan 0.000 0.428 13 T N 1.338 115.899 114.554 0.013 0.000 2.708 13 T HA -0.108 4.242 4.350 0.000 0.000 0.266 13 T C 1.821 176.526 174.700 0.008 0.000 1.037 13 T CA 0.693 62.799 62.100 0.009 0.000 1.146 13 T CB -0.307 68.566 68.868 0.008 0.000 0.865 13 T HN 0.081 nan 8.240 nan 0.000 0.435 14 L N 1.252 122.481 121.223 0.010 0.000 1.970 14 L HA -0.047 4.293 4.340 0.000 0.000 0.212 14 L C 2.665 179.534 176.870 -0.002 0.000 1.071 14 L CA 1.999 56.843 54.840 0.006 0.000 0.751 14 L CB -1.233 40.831 42.059 0.007 0.000 0.889 14 L HN 0.209 nan 8.230 nan 0.000 0.432 15 S N -0.841 114.859 115.700 -0.001 0.000 2.387 15 S HA -0.265 4.205 4.470 0.000 0.000 0.230 15 S C 1.881 176.476 174.600 -0.009 0.000 1.035 15 S CA 1.694 59.888 58.200 -0.010 0.000 1.014 15 S CB -0.366 62.836 63.200 0.004 0.000 0.836 15 S HN 0.765 nan 8.310 nan 0.000 0.466 16 E N 1.016 121.216 120.200 -0.001 0.000 2.076 16 E HA -0.008 4.342 4.350 0.000 0.000 0.190 16 E C 2.151 178.750 176.600 -0.002 0.000 0.979 16 E CA 0.835 57.235 56.400 -0.000 0.000 0.807 16 E CB -0.561 29.141 29.700 0.004 0.000 0.761 16 E HN 0.369 nan 8.360 nan 0.000 0.454 17 R N 0.386 120.887 120.500 0.000 0.000 2.096 17 R HA -0.018 4.322 4.340 0.000 0.000 0.235 17 R C 2.392 178.690 176.300 -0.002 0.000 1.127 17 R CA 1.517 57.618 56.100 0.002 0.000 0.968 17 R CB -0.505 29.800 30.300 0.007 0.000 0.861 17 R HN 0.345 nan 8.270 nan 0.000 0.440 18 I N -0.043 120.521 120.570 -0.009 0.000 2.110 18 I HA -0.262 3.908 4.170 0.000 0.000 0.236 18 I C 2.639 178.742 176.117 -0.023 0.000 1.068 18 I CA 1.176 62.465 61.300 -0.020 0.000 1.333 18 I CB -0.465 37.510 38.000 -0.041 0.000 1.054 18 I HN 0.108 nan 8.210 nan 0.000 0.402 19 S N -0.060 115.624 115.700 -0.026 0.000 2.392 19 S HA -0.283 4.187 4.470 0.000 0.000 0.232 19 S C 2.234 176.826 174.600 -0.013 0.000 1.041 19 S CA 2.276 60.462 58.200 -0.023 0.000 1.026 19 S CB -0.389 62.801 63.200 -0.017 0.000 0.845 19 S HN 0.494 nan 8.310 nan 0.000 0.465 20 S N 0.398 116.093 115.700 -0.008 0.000 2.345 20 S HA -0.020 4.450 4.470 0.000 0.000 0.219 20 S C 1.885 176.483 174.600 -0.003 0.000 1.031 20 S CA 1.269 59.466 58.200 -0.004 0.000 0.984 20 S CB -0.391 62.809 63.200 -0.001 0.000 0.874 20 S HN 0.633 nan 8.310 nan 0.000 0.451 21 K N 0.608 121.007 120.400 -0.003 0.000 2.147 21 K HA 0.020 4.340 4.320 0.000 0.000 0.205 21 K C 2.092 178.690 176.600 -0.004 0.000 1.049 21 K CA 1.198 57.484 56.287 -0.001 0.000 0.936 21 K CB -0.347 32.154 32.500 0.003 0.000 0.722 21 K HN 0.382 nan 8.250 nan 0.000 0.446 22 L N 0.790 122.007 121.223 -0.009 0.000 2.083 22 L HA -0.205 4.135 4.340 0.000 0.000 0.209 22 L C 2.554 179.419 176.870 -0.008 0.000 1.083 22 L CA 1.296 56.129 54.840 -0.012 0.000 0.752 22 L CB -0.307 41.740 42.059 -0.020 0.000 0.899 22 L HN 0.277 nan 8.230 nan 0.000 0.433 23 E N -0.372 119.824 120.200 -0.007 0.000 2.072 23 E HA -0.239 4.112 4.350 0.000 0.000 0.191 23 E C 2.141 178.739 176.600 -0.002 0.000 0.985 23 E CA 1.216 57.614 56.400 -0.004 0.000 0.801 23 E CB 0.162 29.860 29.700 -0.003 0.000 0.750 23 E HN 0.508 nan 8.360 nan 0.000 0.452 24 Q N 0.242 120.041 119.800 -0.002 0.000 1.937 24 Q HA -0.072 4.268 4.340 0.000 0.000 0.198 24 Q C 1.793 177.793 176.000 -0.001 0.000 0.977 24 Q CA 1.173 56.976 55.803 -0.001 0.000 0.836 24 Q CB 0.007 28.746 28.738 0.001 0.000 0.899 24 Q HN 0.200 nan 8.270 nan 0.000 0.437 25 E N -0.409 119.791 120.200 -0.001 0.000 2.510 25 E HA -0.054 4.296 4.350 0.000 0.000 0.202 25 E C 0.281 176.879 176.600 -0.003 0.000 1.072 25 E CA 0.459 56.859 56.400 -0.001 0.000 0.883 25 E CB 0.222 29.922 29.700 0.001 0.000 0.818 25 E HN 0.309 nan 8.360 nan 0.000 0.548 26 A N 0.529 123.347 122.820 -0.004 0.000 2.653 26 A HA 0.089 4.410 4.320 0.000 0.000 0.231 26 A C 0.027 177.608 177.584 -0.004 0.000 1.146 26 A CA -0.539 51.496 52.037 -0.005 0.000 1.024 26 A CB 0.261 19.257 19.000 -0.007 0.000 1.202 26 A HN 0.144 nan 8.150 nan 0.000 0.543 27 N N -0.255 118.444 118.700 -0.003 0.000 2.740 27 N HA -0.181 4.559 4.740 0.000 0.000 0.248 27 N C 0.306 175.814 175.510 -0.003 0.000 1.062 27 N CA 0.933 53.982 53.050 -0.002 0.000 0.704 27 N CB -1.260 37.226 38.487 -0.002 0.000 0.968 27 N HN 1.070 nan 8.380 nan 0.000 0.547 28 A N -0.139 122.679 122.820 -0.004 0.000 2.286 28 A HA 0.721 5.041 4.320 0.000 0.000 0.286 28 A C 0.587 178.169 177.584 -0.003 0.000 1.097 28 A CA 0.134 52.168 52.037 -0.005 0.000 0.821 28 A CB 1.478 20.473 19.000 -0.009 0.000 1.076 28 A HN 0.301 nan 8.150 nan 0.000 0.490 29 S N -1.141 114.558 115.700 -0.001 0.000 2.588 29 S HA 0.543 5.013 4.470 0.000 0.000 0.269 29 S C 0.568 175.170 174.600 0.003 0.000 1.157 29 S CA 0.205 58.406 58.200 0.001 0.000 0.824 29 S CB 1.221 64.422 63.200 0.002 0.000 1.126 29 S HN 1.784 nan 8.310 nan 0.000 0.464 30 A N 1.146 123.968 122.820 0.004 0.000 2.168 30 A HA 0.130 4.451 4.320 0.000 0.000 0.215 30 A C 1.086 178.675 177.584 0.009 0.000 1.152 30 A CA 0.882 52.923 52.037 0.008 0.000 0.716 30 A CB -0.296 18.710 19.000 0.009 0.000 0.794 30 A HN 0.735 nan 8.150 nan 0.000 0.465 31 Q N -0.275 119.529 119.800 0.007 0.000 2.115 31 Q HA 0.147 4.487 4.340 0.000 0.000 0.249 31 Q C -0.844 175.159 176.000 0.006 0.000 0.830 31 Q CA -0.121 55.686 55.803 0.008 0.000 1.104 31 Q CB 0.774 29.516 28.738 0.007 0.000 1.207 31 Q HN 0.330 nan 8.270 nan 0.000 0.464 32 T N 1.315 115.872 114.554 0.006 0.000 2.837 32 T HA 0.210 4.560 4.350 0.000 0.000 0.285 32 T C 0.011 174.714 174.700 0.006 0.000 0.984 32 T CA -0.553 61.550 62.100 0.005 0.000 1.049 32 T CB 1.352 70.222 68.868 0.003 0.000 0.947 32 T HN 0.027 nan 8.240 nan 0.000 0.472 33 K N 1.553 121.956 120.400 0.005 0.000 2.591 33 K HA 0.024 4.344 4.320 0.000 0.000 0.280 33 K C -1.006 175.598 176.600 0.007 0.000 0.964 33 K CA 0.242 56.533 56.287 0.006 0.000 1.014 33 K CB -0.051 32.451 32.500 0.005 0.000 0.877 33 K HN 0.639 nan 8.250 nan 0.000 0.502 34 c N 4.872 123.477 118.600 0.009 0.000 2.340 34 c HA 0.287 4.857 4.570 0.000 0.000 0.323 34 c C 0.835 174.930 174.090 0.009 0.000 1.260 34 c CA -0.888 55.447 56.329 0.011 0.000 1.464 34 c CB 0.989 43.509 42.510 0.016 0.000 2.156 34 c HN 0.918 nan 8.230 nan 0.000 0.476 35 D N 1.431 121.835 120.400 0.007 0.000 2.077 35 D HA 0.007 4.647 4.640 0.000 0.000 0.197 35 D C 0.507 176.811 176.300 0.007 0.000 0.983 35 D CA 1.489 55.493 54.000 0.005 0.000 0.841 35 D CB 0.104 40.906 40.800 0.003 0.000 0.992 35 D HN 0.415 nan 8.370 nan 0.000 0.450 36 I N 1.364 121.940 120.570 0.010 0.000 2.428 36 I HA 0.097 4.267 4.170 0.000 0.000 0.289 36 I C 0.457 176.584 176.117 0.017 0.000 1.019 36 I CA 0.003 61.309 61.300 0.011 0.000 1.351 36 I CB 1.081 39.089 38.000 0.013 0.000 1.412 36 I HN -0.139 nan 8.210 nan 0.000 0.513 37 E N 5.461 125.667 120.200 0.011 0.000 2.256 37 E HA 0.520 4.871 4.350 0.000 0.000 0.267 37 E C -1.111 175.488 176.600 -0.002 0.000 0.892 37 E CA -0.974 55.434 56.400 0.014 0.000 0.775 37 E CB 2.407 32.114 29.700 0.012 0.000 1.207 37 E HN 0.243 nan 8.360 nan 0.000 0.420 38 I N 1.555 122.123 120.570 -0.004 0.000 2.474 38 I HA 0.172 4.343 4.170 0.000 0.000 0.287 38 I C 1.102 177.203 176.117 -0.026 0.000 1.048 38 I CA 0.287 61.554 61.300 -0.055 0.000 1.383 38 I CB 1.123 39.067 38.000 -0.093 0.000 1.412 38 I HN 0.682 nan 8.210 nan 0.000 0.531 39 G N 4.708 113.484 108.800 -0.039 0.000 2.756 39 G HA2 0.097 4.057 3.960 0.000 0.000 0.203 39 G HA3 0.097 4.057 3.960 0.000 0.000 0.203 39 G C 0.210 175.127 174.900 0.027 0.000 2.015 39 G CA -0.212 44.887 45.100 -0.002 0.000 0.835 39 G HN 0.531 nan 8.290 nan 0.000 0.648 40 N N 0.580 119.297 118.700 0.027 0.000 2.444 40 N HA 0.356 5.097 4.740 0.000 0.000 0.271 40 N C -1.761 173.779 175.510 0.049 0.000 1.069 40 N CA -0.238 52.865 53.050 0.088 0.000 0.965 40 N CB 1.821 40.404 38.487 0.159 0.000 1.092 40 N HN 0.156 nan 8.380 nan 0.000 0.476 41 F N 5.200 125.106 119.950 -0.073 0.000 2.434 41 F HA 0.414 4.941 4.527 0.000 0.000 0.355 41 F C -1.384 174.414 175.800 -0.003 0.000 1.115 41 F CA -1.173 56.730 58.000 -0.162 0.000 1.010 41 F CB 0.017 38.927 39.000 -0.151 0.000 1.234 41 F HN 0.427 nan 8.300 nan 0.000 0.439 42 Y N 4.888 125.087 120.300 -0.169 0.000 2.705 42 Y HA 0.800 5.350 4.550 0.000 0.000 0.332 42 Y C -2.101 173.679 175.900 -0.200 0.000 1.221 42 Y CA -2.080 55.832 58.100 -0.313 0.000 1.059 42 Y CB 0.758 39.119 38.460 -0.165 0.000 1.298 42 Y HN 0.189 nan 8.280 nan 0.000 0.459 43 I N 2.621 123.274 120.570 0.139 0.000 2.530 43 I HA 0.476 4.646 4.170 0.000 0.000 0.297 43 I C 1.001 177.211 176.117 0.155 0.000 1.011 43 I CA -1.190 60.161 61.300 0.084 0.000 1.107 43 I CB 1.787 39.764 38.000 -0.037 0.000 1.285 43 I HN 0.779 nan 8.210 nan 0.000 0.436 44 R N 2.461 123.034 120.500 0.122 0.000 2.075 44 R HA -0.103 4.237 4.340 0.000 0.000 0.230 44 R C 0.666 176.987 176.300 0.035 0.000 1.140 44 R CA 1.150 57.308 56.100 0.097 0.000 0.928 44 R CB -0.023 30.320 30.300 0.071 0.000 0.834 44 R HN 0.596 nan 8.270 nan 0.000 0.429 45 Q N 2.154 121.948 119.800 -0.010 0.000 2.636 45 Q HA 0.084 4.424 4.340 0.000 0.000 0.233 45 Q C -0.951 175.013 176.000 -0.060 0.000 1.143 45 Q CA -0.217 55.577 55.803 -0.015 0.000 0.969 45 Q CB 0.245 28.926 28.738 -0.094 0.000 1.185 45 Q HN -0.007 nan 8.270 nan 0.000 0.546 46 N N 2.296 121.020 118.700 0.040 0.000 2.482 46 N HA 0.022 4.762 4.740 0.000 0.000 0.242 46 N C -0.927 174.660 175.510 0.128 0.000 1.100 46 N CA 0.095 53.147 53.050 0.003 0.000 0.946 46 N CB 0.268 38.735 38.487 -0.034 0.000 1.227 46 N HN 0.597 nan 8.380 nan 0.000 0.508 47 H N 1.871 120.812 119.070 -0.215 0.000 2.540 47 H HA 0.241 4.797 4.556 0.000 0.000 0.264 47 H C 0.480 175.800 175.328 -0.014 0.000 1.427 47 H CA -0.312 55.694 56.048 -0.070 0.000 1.103 47 H CB 0.278 30.082 29.762 0.071 0.000 1.572 47 H HN 0.763 nan 8.280 nan 0.000 0.511 48 G N 1.005 109.837 108.800 0.052 0.000 2.455 48 G HA2 -0.190 3.770 3.960 0.000 0.000 0.169 48 G HA3 -0.190 3.770 3.960 0.000 0.000 0.169 48 G C -0.456 174.457 174.900 0.022 0.000 1.074 48 G CA -0.689 44.434 45.100 0.039 0.000 0.796 48 G HN 0.434 nan 8.290 nan 0.000 0.489 49 c N 1.032 119.627 118.600 -0.009 0.000 2.364 49 c HA 0.598 5.168 4.570 0.000 0.000 0.324 49 c C 0.036 174.108 174.090 -0.030 0.000 1.234 49 c CA -1.451 54.871 56.329 -0.013 0.000 1.417 49 c CB 0.984 43.477 42.510 -0.028 0.000 2.101 49 c HN 0.552 nan 8.230 nan 0.000 0.466 50 N N 3.123 121.817 118.700 -0.009 0.000 2.434 50 N HA 0.566 5.306 4.740 0.000 0.000 0.272 50 N C -0.780 174.728 175.510 -0.003 0.000 1.040 50 N CA -0.062 52.980 53.050 -0.014 0.000 0.956 50 N CB 1.085 39.576 38.487 0.006 0.000 1.108 50 N HN 0.591 nan 8.380 nan 0.000 0.481 51 L N 1.204 122.398 121.223 -0.048 0.000 2.325 51 L HA 0.636 4.976 4.340 0.000 0.000 0.278 51 L C 0.592 177.530 176.870 0.114 0.000 1.023 51 L CA -0.793 54.038 54.840 -0.015 0.000 0.811 51 L CB 1.708 43.497 42.059 -0.451 0.000 1.249 51 L HN 0.495 nan 8.230 nan 0.000 0.431 52 T N -0.957 113.767 114.554 0.284 0.000 2.923 52 T HA 0.661 5.011 4.350 0.000 0.000 0.311 52 T C -0.860 174.036 174.700 0.326 0.000 1.183 52 T CA -0.698 61.552 62.100 0.251 0.000 1.020 52 T CB 2.023 70.981 68.868 0.152 0.000 1.165 52 T HN 0.201 nan 8.240 nan 0.000 0.482 53 V N 2.298 122.361 119.914 0.248 0.000 2.513 53 V HA 0.683 4.803 4.120 0.000 0.000 0.299 53 V C -0.145 176.025 176.094 0.127 0.000 1.035 53 V CA -0.750 61.669 62.300 0.199 0.000 0.889 53 V CB 1.775 33.701 31.823 0.171 0.000 0.988 53 V HN 1.023 nan 8.190 nan 0.000 0.440 54 K N 3.654 124.113 120.400 0.098 0.000 2.324 54 K HA 0.475 4.795 4.320 0.000 0.000 0.253 54 K C -0.900 175.723 176.600 0.040 0.000 0.932 54 K CA -0.737 55.584 56.287 0.056 0.000 0.799 54 K CB 1.336 33.857 32.500 0.034 0.000 1.154 54 K HN 0.635 nan 8.250 nan 0.000 0.425 55 N N 3.661 122.381 118.700 0.034 0.000 2.434 55 N HA 0.239 4.979 4.740 0.000 0.000 0.272 55 N C -0.576 174.940 175.510 0.009 0.000 1.040 55 N CA -0.226 52.839 53.050 0.025 0.000 0.956 55 N CB 1.218 39.721 38.487 0.027 0.000 1.108 55 N HN 0.513 nan 8.380 nan 0.000 0.481 56 M N 2.684 122.283 119.600 -0.002 0.000 3.718 56 M HA 0.254 4.734 4.480 0.000 0.000 0.421 56 M C -1.389 174.906 176.300 -0.009 0.000 1.795 56 M CA -0.526 54.769 55.300 -0.009 0.000 0.603 56 M CB -0.061 32.526 32.600 -0.023 0.000 1.428 56 M HN 0.359 nan 8.290 nan 0.000 0.514 57 c N 0.813 119.413 118.600 -0.000 0.000 2.604 57 c HA 0.897 5.467 4.570 0.000 0.000 0.396 57 c C 0.830 174.919 174.090 -0.001 0.000 1.282 57 c CA -0.399 55.931 56.329 0.001 0.000 2.292 57 c CB 0.051 42.565 42.510 0.007 0.000 2.633 57 c HN 0.791 nan 8.230 nan 0.000 0.620 58 S N 0.328 116.027 115.700 -0.002 0.000 2.615 58 S HA 0.706 5.176 4.470 0.000 0.000 0.269 58 S C -0.109 174.489 174.600 -0.003 0.000 1.161 58 S CA -0.057 58.141 58.200 -0.003 0.000 0.817 58 S CB 1.297 64.494 63.200 -0.005 0.000 1.131 58 S HN 1.002 nan 8.310 nan 0.000 0.467 59 A N 0.023 122.841 122.820 -0.003 0.000 1.984 59 A HA 0.245 4.565 4.320 0.000 0.000 0.214 59 A C 0.826 178.407 177.584 -0.005 0.000 1.173 59 A CA 0.752 52.787 52.037 -0.003 0.000 0.673 59 A CB -0.527 18.471 19.000 -0.003 0.000 0.830 59 A HN 0.788 nan 8.150 nan 0.000 0.453 60 D N 0.843 121.239 120.400 -0.006 0.000 2.455 60 D HA 0.441 5.081 4.640 0.000 0.000 0.234 60 D C 1.349 177.643 176.300 -0.009 0.000 1.224 60 D CA 0.553 54.549 54.000 -0.007 0.000 0.999 60 D CB 0.796 41.592 40.800 -0.007 0.000 1.072 60 D HN 0.230 nan 8.370 nan 0.000 0.514 61 A N 3.699 126.513 122.820 -0.010 0.000 1.948 61 A HA -0.249 4.071 4.320 0.000 0.000 0.220 61 A C 1.725 179.300 177.584 -0.016 0.000 1.177 61 A CA 1.685 53.715 52.037 -0.013 0.000 0.636 61 A CB -0.112 18.880 19.000 -0.014 0.000 0.815 61 A HN 0.464 nan 8.150 nan 0.000 0.449 62 D N -0.454 119.937 120.400 -0.016 0.000 2.183 62 D HA 0.152 4.792 4.640 0.000 0.000 0.203 62 D C 2.161 178.453 176.300 -0.013 0.000 0.969 62 D CA 1.133 55.123 54.000 -0.017 0.000 0.842 62 D CB -0.178 40.612 40.800 -0.017 0.000 0.957 62 D HN 0.453 nan 8.370 nan 0.000 0.484 63 A N 0.541 123.354 122.820 -0.011 0.000 1.930 63 A HA -0.239 4.081 4.320 0.000 0.000 0.217 63 A C 2.040 179.619 177.584 -0.008 0.000 1.175 63 A CA 1.319 53.352 52.037 -0.008 0.000 0.627 63 A CB -0.518 18.478 19.000 -0.007 0.000 0.815 63 A HN 0.165 nan 8.150 nan 0.000 0.443 64 Q N -0.683 119.110 119.800 -0.011 0.000 1.967 64 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 64 Q C 2.161 178.153 176.000 -0.013 0.000 0.985 64 Q CA 1.567 57.361 55.803 -0.014 0.000 0.839 64 Q CB -0.385 28.343 28.738 -0.017 0.000 0.906 64 Q HN 0.652 nan 8.270 nan 0.000 0.423 65 L N 0.952 122.165 121.223 -0.016 0.000 2.129 65 L HA -0.279 4.061 4.340 0.000 0.000 0.212 65 L C 1.654 178.520 176.870 -0.007 0.000 1.087 65 L CA 1.362 56.192 54.840 -0.017 0.000 0.757 65 L CB -0.154 41.887 42.059 -0.030 0.000 0.896 65 L HN 0.290 nan 8.230 nan 0.000 0.434 66 D N -0.525 119.872 120.400 -0.005 0.000 2.123 66 D HA -0.110 4.530 4.640 0.000 0.000 0.200 66 D C 2.172 178.480 176.300 0.013 0.000 0.976 66 D CA 1.277 55.279 54.000 0.003 0.000 0.831 66 D CB 0.096 40.896 40.800 0.000 0.000 0.974 66 D HN 0.490 nan 8.370 nan 0.000 0.469 67 A N 0.886 123.710 122.820 0.007 0.000 1.877 67 A HA -0.150 4.170 4.320 0.000 0.000 0.216 67 A C 2.565 180.160 177.584 0.018 0.000 1.186 67 A CA 1.314 53.357 52.037 0.009 0.000 0.620 67 A CB -0.854 18.145 19.000 -0.001 0.000 0.822 67 A HN 0.121 nan 8.150 nan 0.000 0.443 68 V N 0.246 120.170 119.914 0.017 0.000 2.233 68 V HA -0.303 3.817 4.120 0.000 0.000 0.247 68 V C 2.597 178.742 176.094 0.085 0.000 1.050 68 V CA 2.133 64.454 62.300 0.034 0.000 1.010 68 V CB -0.892 30.946 31.823 0.025 0.000 0.637 68 V HN 0.584 nan 8.190 nan 0.000 0.444 69 L N 0.038 121.322 121.223 0.102 0.000 2.043 69 L HA -0.246 4.094 4.340 0.000 0.000 0.212 69 L C 2.768 179.709 176.870 0.118 0.000 1.075 69 L CA 1.989 56.926 54.840 0.163 0.000 0.752 69 L CB -0.752 41.372 42.059 0.108 0.000 0.891 69 L HN 0.471 nan 8.230 nan 0.000 0.432 70 S N -0.263 115.479 115.700 0.070 0.000 2.365 70 S HA -0.286 4.184 4.470 0.000 0.000 0.221 70 S C 2.159 176.789 174.600 0.050 0.000 1.037 70 S CA 1.649 59.879 58.200 0.051 0.000 1.060 70 S CB -0.257 62.962 63.200 0.033 0.000 0.974 70 S HN 0.453 nan 8.310 nan 0.000 0.427 71 A N 1.841 124.686 122.820 0.042 0.000 1.884 71 A HA -0.001 4.319 4.320 0.000 0.000 0.219 71 A C 2.566 180.175 177.584 0.040 0.000 1.197 71 A CA 2.535 54.592 52.037 0.033 0.000 0.637 71 A CB -1.689 17.324 19.000 0.021 0.000 0.827 71 A HN 0.979 nan 8.150 nan 0.000 0.450 72 A N -1.364 121.486 122.820 0.050 0.000 1.948 72 A HA -0.138 4.182 4.320 0.000 0.000 0.220 72 A C 2.312 179.915 177.584 0.032 0.000 1.177 72 A CA 2.508 54.560 52.037 0.024 0.000 0.636 72 A CB -1.300 17.715 19.000 0.025 0.000 0.815 72 A HN 0.485 nan 8.150 nan 0.000 0.449 73 T N -0.888 113.699 114.554 0.056 0.000 2.812 73 T HA -0.105 4.245 4.350 0.000 0.000 0.264 73 T C 1.863 176.623 174.700 0.101 0.000 1.042 73 T CA 1.351 63.491 62.100 0.068 0.000 1.140 73 T CB -0.185 68.719 68.868 0.060 0.000 0.870 73 T HN 0.686 nan 8.240 nan 0.000 0.445 74 E N 0.541 120.782 120.200 0.069 0.000 2.038 74 E HA -0.176 4.174 4.350 0.000 0.000 0.195 74 E C 2.253 178.888 176.600 0.058 0.000 1.000 74 E CA 1.593 58.026 56.400 0.056 0.000 0.803 74 E CB -0.117 29.605 29.700 0.036 0.000 0.750 74 E HN 0.357 nan 8.360 nan 0.000 0.448 75 T N 0.098 114.685 114.554 0.054 0.000 2.635 75 T HA -0.258 4.092 4.350 0.000 0.000 0.267 75 T C 1.560 176.294 174.700 0.056 0.000 1.040 75 T CA 1.765 63.890 62.100 0.043 0.000 1.156 75 T CB -0.691 68.199 68.868 0.036 0.000 0.863 75 T HN 0.384 nan 8.240 nan 0.000 0.430 76 Y N 1.841 122.117 120.300 -0.040 0.000 2.207 76 Y HA -0.167 4.383 4.550 0.000 0.000 0.287 76 Y C 2.507 178.387 175.900 -0.033 0.000 1.156 76 Y CA 1.380 59.452 58.100 -0.047 0.000 1.182 76 Y CB -0.367 38.050 38.460 -0.072 0.000 0.979 76 Y HN 0.109 nan 8.280 nan 0.000 0.521 77 S N -0.207 115.552 115.700 0.098 0.000 2.474 77 S HA -0.061 4.410 4.470 0.000 0.000 0.235 77 S C 1.992 176.547 174.600 -0.074 0.000 0.997 77 S CA 0.816 59.023 58.200 0.013 0.000 0.949 77 S CB -0.539 62.710 63.200 0.083 0.000 0.766 77 S HN 0.709 nan 8.310 nan 0.000 0.517 78 G N 0.976 109.736 108.800 -0.068 0.000 2.623 78 G HA2 0.173 4.134 3.960 0.000 0.000 0.214 78 G HA3 0.173 4.134 3.960 0.000 0.000 0.214 78 G C 0.457 175.296 174.900 -0.101 0.000 1.138 78 G CA -0.142 44.919 45.100 -0.064 0.000 0.794 78 G HN 0.339 nan 8.290 nan 0.000 0.535 79 L N 1.518 122.637 121.223 -0.175 0.000 2.473 79 L HA 0.271 4.611 4.340 0.000 0.000 0.268 79 L C 1.273 178.037 176.870 -0.176 0.000 1.215 79 L CA -0.366 54.363 54.840 -0.185 0.000 0.823 79 L CB 0.505 42.395 42.059 -0.282 0.000 1.099 79 L HN 0.119 nan 8.230 nan 0.000 0.483 80 T N -2.011 112.465 114.554 -0.130 0.000 2.913 80 T HA 0.244 4.594 4.350 0.000 0.000 0.287 80 T C -1.883 172.734 174.700 -0.138 0.000 1.008 80 T CA -1.825 60.209 62.100 -0.110 0.000 1.067 80 T CB 1.489 70.313 68.868 -0.073 0.000 0.996 80 T HN 0.338 nan 8.240 nan 0.000 0.513 81 P HA -0.153 nan 4.420 nan 0.000 0.217 81 P C 1.399 178.610 177.300 -0.148 0.000 1.151 81 P CA 1.187 64.214 63.100 -0.122 0.000 0.849 81 P CB 0.116 31.764 31.700 -0.087 0.000 0.787 82 E N -0.435 119.683 120.200 -0.135 0.000 2.051 82 E HA -0.242 4.108 4.350 0.000 0.000 0.192 82 E C 2.039 178.489 176.600 -0.250 0.000 0.991 82 E CA 1.186 57.486 56.400 -0.166 0.000 0.799 82 E CB -0.195 29.449 29.700 -0.093 0.000 0.748 82 E HN 0.300 nan 8.360 nan 0.000 0.449 83 Q N 0.281 119.989 119.800 -0.154 0.000 2.016 83 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 83 Q C 2.240 178.150 176.000 -0.149 0.000 0.978 83 Q CA 1.314 57.061 55.803 -0.093 0.000 0.833 83 Q CB -0.058 28.654 28.738 -0.042 0.000 0.895 83 Q HN 0.136 nan 8.270 nan 0.000 0.427 84 K N 0.691 120.969 120.400 -0.203 0.000 2.077 84 K HA -0.243 4.077 4.320 0.000 0.000 0.213 84 K C 2.119 178.656 176.600 -0.105 0.000 1.051 84 K CA 1.357 57.522 56.287 -0.204 0.000 0.929 84 K CB -0.400 31.936 32.500 -0.272 0.000 0.715 84 K HN 0.202 nan 8.250 nan 0.000 0.451 85 A N 0.698 123.390 122.820 -0.214 0.000 2.042 85 A HA -0.209 4.111 4.320 0.000 0.000 0.222 85 A C 1.663 179.147 177.584 -0.167 0.000 1.167 85 A CA 1.598 53.496 52.037 -0.232 0.000 0.649 85 A CB -0.720 18.062 19.000 -0.363 0.000 0.809 85 A HN 0.337 nan 8.150 nan 0.000 0.457 86 Y N -0.785 119.527 120.300 0.019 0.000 2.519 86 Y HA 0.010 4.560 4.550 0.000 0.000 0.287 86 Y C 2.391 178.323 175.900 0.053 0.000 1.128 86 Y CA 0.240 58.357 58.100 0.029 0.000 1.282 86 Y CB -0.724 37.746 38.460 0.017 0.000 1.027 86 Y HN 0.103 nan 8.280 nan 0.000 0.551 87 V N 0.970 121.003 119.914 0.198 0.000 2.287 87 V HA -0.233 3.887 4.120 0.000 0.000 0.248 87 V C -0.253 175.939 176.094 0.163 0.000 1.053 87 V CA 1.914 64.327 62.300 0.189 0.000 1.027 87 V CB -1.822 30.159 31.823 0.263 0.000 0.646 87 V HN 0.240 nan 8.190 nan 0.000 0.447 88 P HA -0.223 nan 4.420 nan 0.000 0.217 88 P C 1.690 179.091 177.300 0.169 0.000 1.151 88 P CA 2.226 65.389 63.100 0.105 0.000 0.849 88 P CB -0.143 31.591 31.700 0.057 0.000 0.787 89 A N -1.252 121.658 122.820 0.150 0.000 1.873 89 A HA -0.192 4.128 4.320 0.000 0.000 0.215 89 A C 2.162 179.821 177.584 0.125 0.000 1.186 89 A CA 1.900 54.017 52.037 0.132 0.000 0.616 89 A CB -1.401 17.675 19.000 0.127 0.000 0.823 89 A HN 0.094 nan 8.150 nan 0.000 0.442 90 M N -1.940 117.741 119.600 0.135 0.000 2.080 90 M HA -0.124 4.356 4.480 0.000 0.000 0.260 90 M C 2.119 178.480 176.300 0.101 0.000 1.068 90 M CA 2.054 57.417 55.300 0.104 0.000 1.109 90 M CB -0.612 32.054 32.600 0.110 0.000 1.342 90 M HN 0.510 nan 8.290 nan 0.000 0.405 91 F N 1.423 121.372 119.950 -0.001 0.000 2.027 91 F HA -0.308 4.219 4.527 0.000 0.000 0.297 91 F C 2.408 178.189 175.800 -0.031 0.000 1.129 91 F CA 2.464 60.449 58.000 -0.026 0.000 1.195 91 F CB -0.848 38.139 39.000 -0.021 0.000 0.960 91 F HN 0.068 nan 8.300 nan 0.000 0.485 92 T N 0.619 115.244 114.554 0.118 0.000 2.803 92 T HA -0.190 4.160 4.350 0.000 0.000 0.269 92 T C 2.098 176.756 174.700 -0.070 0.000 1.052 92 T CA 1.310 63.415 62.100 0.009 0.000 1.136 92 T CB -0.853 68.080 68.868 0.109 0.000 0.864 92 T HN 0.430 nan 8.240 nan 0.000 0.467 93 A N 1.072 123.873 122.820 -0.033 0.000 1.929 93 A HA 0.355 4.675 4.320 0.000 0.000 0.216 93 A C 2.419 179.961 177.584 -0.071 0.000 1.176 93 A CA 1.471 53.489 52.037 -0.032 0.000 0.628 93 A CB -0.640 18.362 19.000 0.005 0.000 0.816 93 A HN 0.512 nan 8.150 nan 0.000 0.444 94 A N -1.843 120.906 122.820 -0.119 0.000 2.303 94 A HA 0.560 4.881 4.320 0.000 0.000 0.217 94 A C 1.514 178.954 177.584 -0.241 0.000 1.205 94 A CA 0.553 52.510 52.037 -0.134 0.000 0.875 94 A CB -0.008 18.938 19.000 -0.091 0.000 0.910 94 A HN 0.400 nan 8.150 nan 0.000 0.501 95 L N -2.891 118.093 121.223 -0.399 0.000 3.066 95 L HA 0.240 4.580 4.340 0.000 0.000 0.272 95 L C -0.728 175.906 176.870 -0.394 0.000 1.101 95 L CA -0.142 54.378 54.840 -0.534 0.000 1.022 95 L CB 0.210 41.633 42.059 -1.060 0.000 1.600 95 L HN 0.289 nan 8.230 nan 0.000 0.559 96 N N 1.580 120.082 118.700 -0.329 0.000 2.682 96 N HA -0.080 4.660 4.740 0.000 0.000 0.269 96 N C -1.292 174.158 175.510 -0.099 0.000 1.193 96 N CA 0.369 53.334 53.050 -0.142 0.000 0.660 96 N CB -0.785 37.660 38.487 -0.070 0.000 0.905 96 N HN 0.100 nan 8.380 nan 0.000 0.558 97 I N 0.407 120.990 120.570 0.022 0.000 2.724 97 I HA 0.103 4.273 4.170 0.000 0.000 0.284 97 I C -0.036 176.431 176.117 0.583 0.000 1.388 97 I CA -0.565 61.005 61.300 0.450 0.000 1.081 97 I CB 1.577 40.285 38.000 1.180 0.000 1.368 97 I HN 0.216 nan 8.210 nan 0.000 0.429 98 Q N 2.630 122.592 119.800 0.270 0.000 2.535 98 Q HA 0.489 4.829 4.340 0.000 0.000 0.228 98 Q C 0.326 176.342 176.000 0.027 0.000 1.062 98 Q CA 0.359 56.250 55.803 0.147 0.000 0.967 98 Q CB 1.266 30.053 28.738 0.082 0.000 1.273 98 Q HN 0.713 nan 8.270 nan 0.000 0.554 99 T N -1.202 113.329 114.554 -0.038 0.000 3.610 99 T HA 0.204 4.554 4.350 0.000 0.000 0.419 99 T C -0.852 173.793 174.700 -0.090 0.000 1.582 99 T CA -0.118 61.892 62.100 -0.151 0.000 1.146 99 T CB 0.330 68.932 68.868 -0.443 0.000 1.460 99 T HN 0.675 nan 8.240 nan 0.000 0.465 100 S N 2.413 118.068 115.700 -0.076 0.000 2.645 100 S HA 0.435 4.905 4.470 0.000 0.000 0.266 100 S C 1.997 176.575 174.600 -0.036 0.000 1.258 100 S CA -0.026 58.150 58.200 -0.040 0.000 0.990 100 S CB 0.813 63.996 63.200 -0.029 0.000 0.967 100 S HN 1.729 nan 8.310 nan 0.000 0.556 101 V N -0.265 119.649 119.914 -0.000 0.000 3.241 101 V HA -0.018 4.102 4.120 0.000 0.000 0.269 101 V C 1.176 177.319 176.094 0.082 0.000 1.151 101 V CA 1.398 63.730 62.300 0.054 0.000 1.158 101 V CB -1.327 30.516 31.823 0.034 0.000 0.764 101 V HN 0.749 nan 8.190 nan 0.000 0.508 102 N N 1.402 120.112 118.700 0.016 0.000 2.607 102 N HA -0.034 4.706 4.740 0.000 0.000 0.207 102 N C 2.031 177.511 175.510 -0.049 0.000 1.040 102 N CA 1.736 54.792 53.050 0.009 0.000 0.947 102 N CB -0.426 38.063 38.487 0.003 0.000 1.293 102 N HN 0.694 nan 8.380 nan 0.000 0.446 103 T N 0.089 114.601 114.554 -0.070 0.000 3.052 103 T HA -0.025 4.325 4.350 0.000 0.000 0.270 103 T C 2.009 176.603 174.700 -0.178 0.000 1.147 103 T CA 0.569 62.609 62.100 -0.100 0.000 1.089 103 T CB -0.599 68.216 68.868 -0.089 0.000 0.875 103 T HN -0.147 nan 8.240 nan 0.000 0.541 104 V N 1.629 121.401 119.914 -0.237 0.000 2.214 104 V HA -0.225 3.895 4.120 0.000 0.000 0.247 104 V C 2.877 178.775 176.094 -0.326 0.000 1.051 104 V CA 2.118 64.189 62.300 -0.382 0.000 1.003 104 V CB -1.066 30.468 31.823 -0.482 0.000 0.635 104 V HN 0.478 nan 8.190 nan 0.000 0.447 105 V N 0.040 119.740 119.914 -0.356 0.000 2.277 105 V HA -0.388 3.732 4.120 0.000 0.000 0.253 105 V C 2.503 178.576 176.094 -0.036 0.000 1.067 105 V CA 2.770 64.945 62.300 -0.208 0.000 1.047 105 V CB -0.958 30.773 31.823 -0.153 0.000 0.649 105 V HN 0.493 nan 8.190 nan 0.000 0.447 106 R N -0.108 120.358 120.500 -0.055 0.000 2.061 106 R HA -0.170 4.170 4.340 0.000 0.000 0.230 106 R C 2.218 178.521 176.300 0.004 0.000 1.140 106 R CA 2.037 58.127 56.100 -0.016 0.000 0.940 106 R CB -0.483 29.799 30.300 -0.029 0.000 0.839 106 R HN 0.532 nan 8.270 nan 0.000 0.429 107 D N 0.121 120.493 120.400 -0.047 0.000 2.149 107 D HA -0.226 4.414 4.640 0.000 0.000 0.194 107 D C 1.566 177.946 176.300 0.133 0.000 1.001 107 D CA 1.208 55.193 54.000 -0.024 0.000 0.849 107 D CB -0.398 40.255 40.800 -0.245 0.000 0.939 107 D HN 0.176 nan 8.370 nan 0.000 0.449 108 F N 1.799 121.728 119.950 -0.036 0.000 2.046 108 F HA -0.167 4.360 4.527 0.000 0.000 0.297 108 F C 2.224 178.117 175.800 0.156 0.000 1.123 108 F CA 1.590 59.666 58.000 0.127 0.000 1.199 108 F CB -0.436 38.579 39.000 0.025 0.000 0.972 108 F HN -0.078 nan 8.300 nan 0.000 0.474 109 E N 0.004 120.239 120.200 0.059 0.000 2.086 109 E HA -0.296 4.054 4.350 0.000 0.000 0.200 109 E C 1.990 178.543 176.600 -0.077 0.000 1.012 109 E CA 1.527 57.892 56.400 -0.059 0.000 0.812 109 E CB -0.393 29.316 29.700 0.015 0.000 0.743 109 E HN 0.485 nan 8.360 nan 0.000 0.453 110 N N 0.304 119.002 118.700 -0.003 0.000 2.058 110 N HA -0.194 4.546 4.740 0.000 0.000 0.191 110 N C 1.781 177.283 175.510 -0.012 0.000 1.037 110 N CA 1.151 54.201 53.050 0.001 0.000 0.848 110 N CB -0.676 37.836 38.487 0.042 0.000 1.021 110 N HN 0.259 nan 8.380 nan 0.000 0.422 111 Y N 2.533 122.800 120.300 -0.054 0.000 2.081 111 Y HA -0.250 4.301 4.550 0.000 0.000 0.280 111 Y C 2.298 178.101 175.900 -0.161 0.000 1.163 111 Y CA 1.481 59.545 58.100 -0.061 0.000 1.135 111 Y CB -0.560 37.912 38.460 0.021 0.000 0.970 111 Y HN -0.198 nan 8.280 nan 0.000 0.498 112 V N 1.262 120.987 119.914 -0.314 0.000 2.214 112 V HA -0.381 3.739 4.120 0.000 0.000 0.245 112 V C 2.502 178.412 176.094 -0.307 0.000 1.047 112 V CA 2.414 64.478 62.300 -0.394 0.000 0.998 112 V CB -0.837 30.724 31.823 -0.437 0.000 0.633 112 V HN 0.323 nan 8.190 nan 0.000 0.446 113 K N 0.045 120.317 120.400 -0.212 0.000 2.052 113 K HA -0.292 4.028 4.320 0.000 0.000 0.215 113 K C 2.164 178.668 176.600 -0.160 0.000 1.053 113 K CA 2.175 58.373 56.287 -0.148 0.000 0.934 113 K CB -0.690 31.750 32.500 -0.100 0.000 0.717 113 K HN 0.633 nan 8.250 nan 0.000 0.450 114 Q N -0.002 119.689 119.800 -0.182 0.000 1.948 114 Q HA -0.138 4.202 4.340 0.000 0.000 0.205 114 Q C 2.297 178.166 176.000 -0.218 0.000 0.992 114 Q CA 2.321 58.020 55.803 -0.173 0.000 0.849 114 Q CB -0.566 28.071 28.738 -0.168 0.000 0.918 114 Q HN 0.362 nan 8.270 nan 0.000 0.421 115 T N 0.878 115.214 114.554 -0.363 0.000 2.597 115 T HA -0.238 4.112 4.350 0.000 0.000 0.267 115 T C 2.049 176.614 174.700 -0.224 0.000 1.053 115 T CA 1.584 63.467 62.100 -0.361 0.000 1.165 115 T CB -0.688 67.791 68.868 -0.649 0.000 0.863 115 T HN 0.395 nan 8.240 nan 0.000 0.427 116 c N 1.814 120.284 118.600 -0.217 0.000 2.449 116 c HA 0.063 4.633 4.570 0.000 0.000 0.283 116 c C 2.204 176.235 174.090 -0.098 0.000 1.453 116 c CA 0.033 56.282 56.329 -0.133 0.000 1.779 116 c CB -1.358 41.079 42.510 -0.121 0.000 1.779 116 c HN 0.532 nan 8.230 nan 0.000 0.546 117 N N 0.370 119.008 118.700 -0.104 0.000 2.205 117 N HA 0.064 4.804 4.740 0.000 0.000 0.201 117 N C 0.296 175.766 175.510 -0.067 0.000 1.128 117 N CA 0.136 53.141 53.050 -0.075 0.000 0.867 117 N CB 0.181 38.626 38.487 -0.070 0.000 0.996 117 N HN 0.338 nan 8.380 nan 0.000 0.503 118 S N 0.466 116.119 115.700 -0.079 0.000 2.559 118 S HA 0.008 4.478 4.470 0.000 0.000 0.282 118 S C 1.431 176.003 174.600 -0.048 0.000 1.336 118 S CA -0.129 58.032 58.200 -0.065 0.000 1.037 118 S CB 0.988 64.144 63.200 -0.073 0.000 0.853 118 S HN 0.199 nan 8.310 nan 0.000 0.523 119 S N 2.209 117.886 115.700 -0.038 0.000 2.382 119 S HA -0.147 4.323 4.470 0.000 0.000 0.228 119 S C 2.305 176.888 174.600 -0.028 0.000 1.027 119 S CA 0.962 59.144 58.200 -0.029 0.000 0.991 119 S CB -0.598 62.588 63.200 -0.024 0.000 0.823 119 S HN 0.814 nan 8.310 nan 0.000 0.469 120 A N 1.382 124.184 122.820 -0.030 0.000 1.903 120 A HA -0.136 4.184 4.320 0.000 0.000 0.219 120 A C 2.330 179.898 177.584 -0.027 0.000 1.191 120 A CA 2.087 54.108 52.037 -0.026 0.000 0.638 120 A CB -1.027 17.957 19.000 -0.028 0.000 0.823 120 A HN 0.364 nan 8.150 nan 0.000 0.451 121 V N -0.003 119.890 119.914 -0.034 0.000 2.231 121 V HA -0.198 3.922 4.120 0.000 0.000 0.240 121 V C 2.683 178.760 176.094 -0.027 0.000 1.039 121 V CA 1.804 64.085 62.300 -0.033 0.000 0.998 121 V CB -1.292 30.504 31.823 -0.045 0.000 0.639 121 V HN 0.613 nan 8.190 nan 0.000 0.451 122 V N -1.210 118.686 119.914 -0.031 0.000 2.568 122 V HA -0.215 3.906 4.120 0.000 0.000 0.253 122 V C 1.739 177.821 176.094 -0.020 0.000 1.072 122 V CA 2.366 64.650 62.300 -0.025 0.000 1.084 122 V CB -0.896 30.910 31.823 -0.028 0.000 0.676 122 V HN 0.531 nan 8.190 nan 0.000 0.469 123 D N 0.228 120.616 120.400 -0.020 0.000 2.340 123 D HA 0.059 4.699 4.640 0.000 0.000 0.220 123 D C 0.638 176.930 176.300 -0.014 0.000 1.039 123 D CA 0.154 54.144 54.000 -0.016 0.000 0.866 123 D CB -0.336 40.454 40.800 -0.016 0.000 0.913 123 D HN 0.467 nan 8.370 nan 0.000 0.523 124 N N 1.467 120.158 118.700 -0.015 0.000 2.431 124 N HA -0.044 4.697 4.740 0.000 0.000 0.265 124 N C 0.687 176.190 175.510 -0.011 0.000 1.184 124 N CA 0.208 53.250 53.050 -0.013 0.000 0.943 124 N CB 1.067 39.546 38.487 -0.014 0.000 1.080 124 N HN -0.169 nan 8.380 nan 0.000 0.477 125 K N 3.064 123.458 120.400 -0.009 0.000 2.373 125 K HA 0.187 4.507 4.320 0.000 0.000 0.202 125 K C -0.227 176.369 176.600 -0.006 0.000 1.025 125 K CA -0.375 55.908 56.287 -0.007 0.000 1.115 125 K CB -0.097 32.399 32.500 -0.007 0.000 0.858 125 K HN 0.387 nan 8.250 nan 0.000 0.525 126 L N 1.772 122.991 121.223 -0.008 0.000 2.456 126 L HA 0.149 4.489 4.340 0.000 0.000 0.277 126 L C 1.036 177.901 176.870 -0.008 0.000 1.124 126 L CA 0.582 55.417 54.840 -0.008 0.000 0.880 126 L CB 0.629 42.681 42.059 -0.011 0.000 1.192 126 L HN 0.128 nan 8.230 nan 0.000 0.463 127 K N 4.339 124.736 120.400 -0.005 0.000 1.991 127 K HA -0.061 4.259 4.320 0.000 0.000 0.212 127 K C 0.279 176.876 176.600 -0.005 0.000 1.049 127 K CA 1.364 57.649 56.287 -0.003 0.000 0.932 127 K CB 0.003 32.502 32.500 -0.000 0.000 0.717 127 K HN 0.620 nan 8.250 nan 0.000 0.441 128 I N 2.142 122.708 120.570 -0.007 0.000 2.312 128 I HA 0.135 4.306 4.170 0.000 0.000 0.291 128 I C -0.570 175.534 176.117 -0.023 0.000 1.031 128 I CA 0.214 61.508 61.300 -0.011 0.000 1.293 128 I CB 1.387 39.384 38.000 -0.005 0.000 1.403 128 I HN 0.120 nan 8.210 nan 0.000 0.484 129 Q N 5.029 124.806 119.800 -0.038 0.000 2.312 129 Q HA 0.475 4.815 4.340 0.000 0.000 0.263 129 Q C -0.832 175.106 176.000 -0.104 0.000 0.995 129 Q CA -0.968 54.798 55.803 -0.061 0.000 0.853 129 Q CB 2.008 30.712 28.738 -0.057 0.000 1.300 129 Q HN 0.484 nan 8.270 nan 0.000 0.448 130 N N 1.217 119.850 118.700 -0.112 0.000 2.455 130 N HA 0.252 4.992 4.740 0.000 0.000 0.280 130 N C -1.011 174.361 175.510 -0.229 0.000 1.055 130 N CA -0.192 52.766 53.050 -0.154 0.000 0.961 130 N CB 1.641 40.048 38.487 -0.133 0.000 1.121 130 N HN 0.219 nan 8.380 nan 0.000 0.476 131 V N 3.395 123.130 119.914 -0.298 0.000 2.370 131 V HA 0.402 4.522 4.120 0.000 0.000 0.279 131 V C -0.028 175.962 176.094 -0.174 0.000 1.029 131 V CA -0.567 61.522 62.300 -0.352 0.000 0.870 131 V CB 0.537 31.852 31.823 -0.847 0.000 0.984 131 V HN 0.446 nan 8.190 nan 0.000 0.451 132 I N 6.571 127.034 120.570 -0.179 0.000 2.493 132 I HA 0.407 4.577 4.170 0.000 0.000 0.279 132 I C -0.038 176.045 176.117 -0.056 0.000 1.045 132 I CA 0.044 61.216 61.300 -0.214 0.000 1.106 132 I CB 1.206 39.001 38.000 -0.341 0.000 1.216 132 I HN 0.334 nan 8.210 nan 0.000 0.459 133 I N 4.280 124.866 120.570 0.027 0.000 3.468 133 I HA 0.282 4.452 4.170 0.000 0.000 0.299 133 I C 0.914 177.045 176.117 0.024 0.000 1.141 133 I CA -0.046 61.287 61.300 0.055 0.000 0.950 133 I CB 0.873 38.938 38.000 0.109 0.000 1.522 133 I HN 0.634 nan 8.210 nan 0.000 0.699 134 D N -1.046 119.362 120.400 0.014 0.000 2.525 134 D HA 0.151 4.792 4.640 0.000 0.000 0.231 134 D C 0.091 176.368 176.300 -0.039 0.000 1.216 134 D CA -0.086 53.916 54.000 0.004 0.000 0.813 134 D CB 0.770 41.576 40.800 0.009 0.000 1.108 134 D HN 0.606 nan 8.370 nan 0.000 0.524 135 E N -0.657 119.497 120.200 -0.077 0.000 2.381 135 E HA 0.504 4.854 4.350 0.000 0.000 0.286 135 E C -2.216 174.231 176.600 -0.255 0.000 0.960 135 E CA -0.801 55.478 56.400 -0.201 0.000 0.793 135 E CB 2.083 31.718 29.700 -0.109 0.000 1.225 135 E HN 0.117 nan 8.360 nan 0.000 0.420 136 c N 4.337 122.617 118.600 -0.533 0.000 3.199 136 c HA 0.624 5.194 4.570 0.000 0.000 0.392 136 c C -2.129 171.583 174.090 -0.629 0.000 1.050 136 c CA -0.414 55.685 56.329 -0.383 0.000 1.222 136 c CB 0.365 42.783 42.510 -0.154 0.000 1.595 136 c HN 0.763 nan 8.230 nan 0.000 0.560 137 Y N 2.692 122.997 120.300 0.009 0.000 2.536 137 Y HA 0.769 5.319 4.550 0.000 0.000 0.347 137 Y C 0.652 176.573 175.900 0.035 0.000 1.000 137 Y CA 0.055 58.174 58.100 0.032 0.000 1.051 137 Y CB 2.399 40.861 38.460 0.003 0.000 1.259 137 Y HN 0.964 nan 8.280 nan 0.000 0.468 138 G N 0.255 109.176 108.800 0.201 0.000 2.667 138 G HA2 0.633 4.593 3.960 0.000 0.000 0.298 138 G HA3 0.633 4.593 3.960 0.000 0.000 0.298 138 G C -1.312 173.650 174.900 0.104 0.000 1.377 138 G CA -0.837 44.333 45.100 0.117 0.000 0.964 138 G HN 0.820 nan 8.290 nan 0.000 0.493 139 A N 2.058 124.919 122.820 0.068 0.000 2.466 139 A HA 0.572 4.892 4.320 0.000 0.000 0.238 139 A C -0.897 176.712 177.584 0.041 0.000 1.074 139 A CA -0.651 51.415 52.037 0.048 0.000 0.774 139 A CB 0.367 19.386 19.000 0.031 0.000 1.015 139 A HN 0.437 nan 8.150 nan 0.000 0.498 140 P HA -0.113 nan 4.420 nan 0.000 0.215 140 P C 1.717 179.028 177.300 0.017 0.000 1.157 140 P CA 1.894 65.008 63.100 0.024 0.000 0.868 140 P CB 0.030 31.740 31.700 0.017 0.000 0.788 141 G N -0.379 108.430 108.800 0.015 0.000 2.604 141 G HA2 -0.152 3.808 3.960 0.000 0.000 0.216 141 G HA3 -0.152 3.808 3.960 0.000 0.000 0.216 141 G C 0.370 175.278 174.900 0.014 0.000 1.265 141 G CA 1.012 46.120 45.100 0.012 0.000 0.804 141 G HN 0.451 nan 8.290 nan 0.000 0.579 142 S N 1.703 117.413 115.700 0.018 0.000 2.451 142 S HA 0.660 5.130 4.470 0.000 0.000 0.301 142 S C -2.673 171.943 174.600 0.026 0.000 1.116 142 S CA -1.476 56.736 58.200 0.020 0.000 1.093 142 S CB 2.882 66.093 63.200 0.019 0.000 1.017 142 S HN 0.296 nan 8.310 nan 0.000 0.482 143 P HA 0.308 nan 4.420 nan 0.000 0.278 143 P C -0.676 176.644 177.300 0.033 0.000 1.266 143 P CA -0.403 62.715 63.100 0.030 0.000 0.807 143 P CB 0.583 32.295 31.700 0.020 0.000 1.094 144 T N 1.642 116.219 114.554 0.038 0.000 2.806 144 T HA 0.251 4.601 4.350 0.000 0.000 0.290 144 T C -0.007 174.717 174.700 0.041 0.000 0.966 144 T CA -0.131 61.995 62.100 0.042 0.000 1.060 144 T CB -0.435 68.463 68.868 0.051 0.000 0.927 144 T HN 0.308 nan 8.240 nan 0.000 0.485 145 N N 2.950 121.678 118.700 0.047 0.000 2.457 145 N HA 0.449 5.189 4.740 0.000 0.000 0.250 145 N C -0.900 174.658 175.510 0.080 0.000 0.982 145 N CA -0.407 52.676 53.050 0.056 0.000 0.941 145 N CB 0.905 39.422 38.487 0.050 0.000 1.120 145 N HN 0.417 nan 8.380 nan 0.000 0.505 146 L N 1.226 122.514 121.223 0.109 0.000 2.334 146 L HA 0.511 4.851 4.340 0.000 0.000 0.276 146 L C 0.043 177.056 176.870 0.240 0.000 1.014 146 L CA -0.653 54.289 54.840 0.171 0.000 0.815 146 L CB 1.811 44.001 42.059 0.219 0.000 1.268 146 L HN 0.519 nan 8.230 nan 0.000 0.428 147 E N 2.374 122.700 120.200 0.211 0.000 2.224 147 E HA 0.307 4.657 4.350 0.000 0.000 0.265 147 E C -1.801 174.887 176.600 0.145 0.000 0.878 147 E CA -0.666 55.855 56.400 0.201 0.000 0.759 147 E CB 1.923 31.687 29.700 0.106 0.000 1.164 147 E HN 0.388 nan 8.360 nan 0.000 0.414 148 F N 6.236 126.165 119.950 -0.035 0.000 2.391 148 F HA 0.346 4.873 4.527 0.000 0.000 0.359 148 F C -0.512 175.205 175.800 -0.139 0.000 1.122 148 F CA -0.857 56.995 58.000 -0.245 0.000 1.120 148 F CB 0.521 39.072 39.000 -0.750 0.000 1.142 148 F HN 0.392 nan 8.300 nan 0.000 0.483 149 I N 5.755 126.032 120.570 -0.489 0.000 2.322 149 I HA 0.054 4.224 4.170 0.000 0.000 0.292 149 I C -0.013 175.917 176.117 -0.311 0.000 1.060 149 I CA -0.377 60.756 61.300 -0.278 0.000 1.309 149 I CB 0.152 38.017 38.000 -0.226 0.000 1.415 149 I HN 0.518 nan 8.210 nan 0.000 0.492 150 N N 4.650 123.325 118.700 -0.041 0.000 2.405 150 N HA 0.014 4.754 4.740 0.000 0.000 0.260 150 N C 1.335 176.843 175.510 -0.004 0.000 1.152 150 N CA 0.111 53.197 53.050 0.059 0.000 0.948 150 N CB 0.835 39.394 38.487 0.119 0.000 1.111 150 N HN 0.674 nan 8.380 nan 0.000 0.485 151 T N 0.910 115.451 114.554 -0.023 0.000 2.904 151 T HA 0.112 4.462 4.350 0.000 0.000 0.267 151 T C 1.329 176.029 174.700 -0.000 0.000 1.059 151 T CA 1.002 63.087 62.100 -0.025 0.000 1.137 151 T CB -0.274 68.575 68.868 -0.033 0.000 0.879 151 T HN 0.650 nan 8.240 nan 0.000 0.467 152 G N 0.608 109.419 108.800 0.018 0.000 2.211 152 G HA2 -0.091 3.869 3.960 0.000 0.000 0.201 152 G HA3 -0.091 3.869 3.960 0.000 0.000 0.201 152 G C 0.203 175.112 174.900 0.014 0.000 0.997 152 G CA 0.211 45.321 45.100 0.017 0.000 0.652 152 G HN 1.467 nan 8.290 nan 0.000 0.500 153 S N -0.678 115.031 115.700 0.015 0.000 2.548 153 S HA 0.770 5.240 4.470 0.000 0.000 0.286 153 S C 1.060 175.669 174.600 0.015 0.000 1.098 153 S CA 0.704 58.909 58.200 0.009 0.000 0.930 153 S CB 1.991 65.191 63.200 -0.000 0.000 1.070 153 S HN 0.506 nan 8.310 nan 0.000 0.480 154 S N 1.547 117.251 115.700 0.007 0.000 2.374 154 S HA -0.157 4.313 4.470 0.000 0.000 0.227 154 S C 1.723 176.325 174.600 0.003 0.000 1.037 154 S CA 1.781 59.984 58.200 0.006 0.000 1.024 154 S CB -0.486 62.711 63.200 -0.005 0.000 0.861 154 S HN 0.833 nan 8.310 nan 0.000 0.456 155 K N 0.812 121.207 120.400 -0.007 0.000 2.097 155 K HA -0.051 4.269 4.320 0.000 0.000 0.205 155 K C 2.233 178.825 176.600 -0.013 0.000 1.050 155 K CA 1.162 57.439 56.287 -0.018 0.000 0.938 155 K CB -0.522 31.962 32.500 -0.026 0.000 0.718 155 K HN 0.360 nan 8.250 nan 0.000 0.442 156 G N 0.894 109.691 108.800 -0.006 0.000 2.414 156 G HA2 -0.246 3.714 3.960 0.000 0.000 0.215 156 G HA3 -0.246 3.714 3.960 0.000 0.000 0.215 156 G C 1.228 176.127 174.900 -0.001 0.000 1.188 156 G CA 0.747 45.840 45.100 -0.010 0.000 0.783 156 G HN 0.287 nan 8.290 nan 0.000 0.537 157 N N 0.097 118.821 118.700 0.041 0.000 2.289 157 N HA -0.123 4.617 4.740 0.000 0.000 0.184 157 N C 2.076 177.671 175.510 0.141 0.000 1.016 157 N CA 1.114 54.242 53.050 0.129 0.000 0.872 157 N CB -0.774 37.853 38.487 0.234 0.000 0.973 157 N HN 0.384 nan 8.380 nan 0.000 0.433 158 c N 1.024 119.666 118.600 0.070 0.000 2.413 158 c HA 0.018 4.588 4.570 0.000 0.000 0.276 158 c C 2.718 176.843 174.090 0.057 0.000 1.248 158 c CA 1.288 57.648 56.329 0.051 0.000 1.742 158 c CB -1.151 41.356 42.510 -0.005 0.000 2.017 158 c HN 0.460 nan 8.230 nan 0.000 0.481 159 A N 0.628 123.463 122.820 0.025 0.000 1.872 159 A HA 0.035 4.356 4.320 0.000 0.000 0.214 159 A C 2.138 179.769 177.584 0.078 0.000 1.187 159 A CA 1.667 53.726 52.037 0.036 0.000 0.614 159 A CB -0.594 18.409 19.000 0.004 0.000 0.826 159 A HN 0.550 nan 8.150 nan 0.000 0.442 160 I N 0.243 120.808 120.570 -0.008 0.000 2.208 160 I HA -0.246 3.924 4.170 0.000 0.000 0.245 160 I C 2.387 178.507 176.117 0.006 0.000 1.097 160 I CA 2.076 63.293 61.300 -0.139 0.000 1.363 160 I CB -1.101 36.584 38.000 -0.525 0.000 1.051 160 I HN 0.453 nan 8.210 nan 0.000 0.413 161 K N 0.963 121.477 120.400 0.190 0.000 2.057 161 K HA -0.138 4.182 4.320 0.000 0.000 0.207 161 K C 2.214 178.944 176.600 0.216 0.000 1.049 161 K CA 1.496 57.964 56.287 0.301 0.000 0.931 161 K CB -0.028 32.627 32.500 0.258 0.000 0.714 161 K HN 0.241 nan 8.250 nan 0.000 0.440 162 A N 1.166 124.119 122.820 0.221 0.000 1.902 162 A HA -0.157 4.163 4.320 0.000 0.000 0.217 162 A C 2.042 179.810 177.584 0.306 0.000 1.181 162 A CA 1.385 53.594 52.037 0.287 0.000 0.623 162 A CB -0.630 18.595 19.000 0.375 0.000 0.818 162 A HN 0.390 nan 8.150 nan 0.000 0.443 163 L N -0.871 120.533 121.223 0.301 0.000 2.017 163 L HA -0.133 4.207 4.340 0.000 0.000 0.208 163 L C 2.530 179.471 176.870 0.119 0.000 1.073 163 L CA 2.616 57.579 54.840 0.206 0.000 0.745 163 L CB -0.463 41.687 42.059 0.150 0.000 0.894 163 L HN 0.527 nan 8.230 nan 0.000 0.432 164 M N -1.085 118.594 119.600 0.131 0.000 2.117 164 M HA -0.277 4.203 4.480 0.000 0.000 0.262 164 M C 2.208 178.585 176.300 0.129 0.000 1.065 164 M CA 1.848 57.233 55.300 0.142 0.000 1.114 164 M CB -0.183 32.548 32.600 0.219 0.000 1.361 164 M HN 0.365 nan 8.290 nan 0.000 0.408 165 Q N -0.019 119.857 119.800 0.128 0.000 2.135 165 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 165 Q C 2.081 178.116 176.000 0.057 0.000 0.981 165 Q CA 1.664 57.519 55.803 0.086 0.000 0.856 165 Q CB -0.359 28.421 28.738 0.071 0.000 0.902 165 Q HN 0.572 nan 8.270 nan 0.000 0.425 166 L N -0.223 121.036 121.223 0.060 0.000 2.044 166 L HA -0.145 4.196 4.340 0.000 0.000 0.205 166 L C 2.442 179.339 176.870 0.046 0.000 1.075 166 L CA 1.180 56.043 54.840 0.038 0.000 0.747 166 L CB -0.620 41.446 42.059 0.013 0.000 0.903 166 L HN 0.233 nan 8.230 nan 0.000 0.435 167 T N -0.703 113.882 114.554 0.052 0.000 2.635 167 T HA -0.248 4.102 4.350 0.000 0.000 0.267 167 T C 1.882 176.621 174.700 0.065 0.000 1.040 167 T CA 2.304 64.438 62.100 0.057 0.000 1.156 167 T CB -0.540 68.366 68.868 0.065 0.000 0.863 167 T HN 0.576 nan 8.240 nan 0.000 0.430 168 T N 0.566 115.163 114.554 0.072 0.000 2.803 168 T HA -0.090 4.260 4.350 0.000 0.000 0.269 168 T C 1.746 176.488 174.700 0.071 0.000 1.052 168 T CA 0.868 63.007 62.100 0.064 0.000 1.136 168 T CB -0.237 68.660 68.868 0.050 0.000 0.864 168 T HN 0.154 nan 8.240 nan 0.000 0.467 169 K N 1.200 121.638 120.400 0.063 0.000 2.555 169 K HA 0.340 4.660 4.320 0.000 0.000 0.193 169 K C 2.044 178.683 176.600 0.064 0.000 1.032 169 K CA 0.769 57.095 56.287 0.066 0.000 1.004 169 K CB -0.319 32.207 32.500 0.044 0.000 0.804 169 K HN 0.601 nan 8.250 nan 0.000 0.496 170 A N 0.644 123.502 122.820 0.063 0.000 2.220 170 A HA -0.021 4.299 4.320 0.000 0.000 0.211 170 A C 1.888 179.498 177.584 0.044 0.000 1.176 170 A CA 0.784 52.850 52.037 0.047 0.000 0.834 170 A CB -0.201 18.830 19.000 0.053 0.000 0.868 170 A HN 0.316 nan 8.150 nan 0.000 0.488 171 T N -2.723 111.882 114.554 0.084 0.000 3.081 171 T HA -0.072 4.278 4.350 0.000 0.000 0.255 171 T C 1.630 176.417 174.700 0.145 0.000 1.113 171 T CA 1.529 63.696 62.100 0.112 0.000 1.082 171 T CB -0.827 68.124 68.868 0.140 0.000 0.939 171 T HN 0.460 nan 8.240 nan 0.000 0.506 172 T N -0.783 113.849 114.554 0.130 0.000 3.118 172 T HA 0.042 4.393 4.350 0.000 0.000 0.260 172 T C 1.811 176.434 174.700 -0.127 0.000 1.139 172 T CA 0.254 62.344 62.100 -0.017 0.000 1.085 172 T CB -0.215 68.661 68.868 0.012 0.000 0.934 172 T HN 0.220 nan 8.240 nan 0.000 0.518 173 Q N 0.687 120.436 119.800 -0.085 0.000 2.339 173 Q HA 0.256 4.596 4.340 0.000 0.000 0.205 173 Q C 2.440 178.368 176.000 -0.119 0.000 0.925 173 Q CA 0.722 56.441 55.803 -0.138 0.000 0.898 173 Q CB -0.060 28.563 28.738 -0.193 0.000 1.013 173 Q HN 0.822 nan 8.270 nan 0.000 0.504 174 I N -1.595 118.934 120.570 -0.067 0.000 2.233 174 I HA 0.100 4.270 4.170 0.000 0.000 0.243 174 I C 1.084 177.173 176.117 -0.045 0.000 1.093 174 I CA 0.554 61.828 61.300 -0.043 0.000 1.380 174 I CB -0.382 37.617 38.000 -0.003 0.000 1.067 174 I HN -0.167 nan 8.210 nan 0.000 0.413 175 A N 2.873 125.664 122.820 -0.049 0.000 2.395 175 A HA 0.519 4.839 4.320 0.000 0.000 0.286 175 A C -1.963 175.550 177.584 -0.117 0.000 1.193 175 A CA -1.067 50.933 52.037 -0.062 0.000 0.852 175 A CB -0.976 18.000 19.000 -0.040 0.000 1.118 175 A HN 0.269 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 -0.084 0.000 0.800 176 P CB 0.000 31.668 31.700 -0.053 0.000 0.726