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 1tkp_1_A DATA FIRST_RESID 2 DATA SEQUENCE STQKNARATA GEVEGSDALR MDADRAEQCV DALNADLANV YVLYHQLKKH DATA SEQUENCE HWNVEGAEFR DLHLFLGEAA ETAEEVADEL AERVQALGGV PHASPETLQA DATA SEQUENCE EASVDVEDED VYDIRTSLAN DMAIYGDIIE ATREHTELAE NLGDHATAHM DATA SEQUENCE LREGLIELED DAHHIEHYLE DDTLVTQGAL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 3 T N 1.988 116.542 114.554 -0.001 0.000 2.996 3 T HA 0.058 4.408 4.350 0.000 0.000 0.271 3 T C 0.982 175.682 174.700 -0.001 0.000 1.126 3 T CA 1.737 63.836 62.100 -0.001 0.000 1.103 3 T CB -0.253 68.615 68.868 -0.001 0.000 0.870 3 T HN 0.617 nan 8.240 nan 0.000 0.528 4 Q N -0.292 119.508 119.800 -0.000 0.000 2.127 4 Q HA 0.179 4.519 4.340 0.000 0.000 0.222 4 Q C -0.158 175.842 176.000 -0.000 0.000 0.794 4 Q CA -0.284 55.519 55.803 -0.000 0.000 1.010 4 Q CB 0.799 29.537 28.738 -0.000 0.000 1.170 4 Q HN 0.403 nan 8.270 nan 0.000 0.479 5 K N 1.109 121.509 120.400 0.000 0.000 2.380 5 K HA 0.101 4.421 4.320 0.000 0.000 0.267 5 K C 0.359 176.960 176.600 0.000 0.000 0.990 5 K CA 0.054 56.341 56.287 0.000 0.000 0.946 5 K CB 0.464 32.964 32.500 0.000 0.000 0.937 5 K HN 0.032 nan 8.250 nan 0.000 0.491 6 N N 0.502 119.202 118.700 0.001 0.000 2.415 6 N HA -0.036 4.704 4.740 0.000 0.000 0.176 6 N C 0.261 175.772 175.510 0.001 0.000 1.042 6 N CA 0.256 53.306 53.050 0.001 0.000 0.902 6 N CB -0.042 38.445 38.487 0.001 0.000 0.986 6 N HN 0.623 nan 8.380 nan 0.000 0.447 7 A N 1.495 124.316 122.820 0.001 0.000 2.488 7 A HA 0.135 4.455 4.320 0.000 0.000 0.249 7 A C 1.336 178.920 177.584 0.000 0.000 1.083 7 A CA -0.268 51.770 52.037 0.001 0.000 0.768 7 A CB 0.472 19.474 19.000 0.002 0.000 1.017 7 A HN 0.135 nan 8.150 nan 0.000 0.496 8 R N 1.181 121.681 120.500 0.000 0.000 2.096 8 R HA 0.037 4.377 4.340 0.000 0.000 0.235 8 R C 0.581 176.880 176.300 -0.002 0.000 1.127 8 R CA 1.533 57.633 56.100 -0.001 0.000 0.968 8 R CB 0.002 30.301 30.300 -0.001 0.000 0.861 8 R HN 0.861 nan 8.270 nan 0.000 0.440 9 A N -0.403 122.416 122.820 -0.001 0.000 2.520 9 A HA 0.453 4.774 4.320 0.000 0.000 0.298 9 A C -0.999 176.586 177.584 0.001 0.000 1.051 9 A CA -0.658 51.378 52.037 -0.002 0.000 0.690 9 A CB 1.835 20.832 19.000 -0.005 0.000 1.281 9 A HN 0.031 nan 8.150 nan 0.000 0.402 10 T N 2.114 116.669 114.554 0.001 0.000 2.799 10 T HA 0.585 4.935 4.350 0.000 0.000 0.286 10 T C 0.687 175.392 174.700 0.008 0.000 0.973 10 T CA 0.410 62.513 62.100 0.005 0.000 1.035 10 T CB 1.294 70.165 68.868 0.005 0.000 0.932 10 T HN 1.423 nan 8.240 nan 0.000 0.469 11 A N 2.119 124.949 122.820 0.017 0.000 2.587 11 A HA 0.455 4.775 4.320 0.000 0.000 0.233 11 A C 1.701 179.301 177.584 0.026 0.000 1.049 11 A CA 0.502 52.556 52.037 0.029 0.000 0.754 11 A CB -0.917 18.111 19.000 0.047 0.000 0.977 11 A HN 1.712 nan 8.150 nan 0.000 0.509 12 G N 1.049 109.864 108.800 0.024 0.000 2.267 12 G HA2 -0.253 3.707 3.960 0.000 0.000 0.257 12 G HA3 -0.253 3.707 3.960 0.000 0.000 0.257 12 G C 0.189 175.088 174.900 -0.001 0.000 0.998 12 G CA 0.724 45.834 45.100 0.017 0.000 0.620 12 G HN 0.940 nan 8.290 nan 0.000 0.529 13 E N 0.069 120.267 120.200 -0.004 0.000 2.338 13 E HA 0.487 4.838 4.350 0.000 0.000 0.272 13 E C -0.215 176.374 176.600 -0.018 0.000 1.029 13 E CA -0.283 56.111 56.400 -0.009 0.000 0.872 13 E CB 1.665 31.361 29.700 -0.007 0.000 1.015 13 E HN 0.153 nan 8.360 nan 0.000 0.417 14 V N 3.072 122.974 119.914 -0.020 0.000 2.540 14 V HA 0.123 4.243 4.120 0.000 0.000 0.302 14 V C 0.441 176.523 176.094 -0.020 0.000 1.035 14 V CA -0.492 61.793 62.300 -0.025 0.000 0.873 14 V CB 1.501 33.305 31.823 -0.032 0.000 0.992 14 V HN 0.852 nan 8.190 nan 0.000 0.428 15 E N 3.438 123.626 120.200 -0.020 0.000 2.583 15 E HA 0.482 4.833 4.350 0.000 0.000 0.213 15 E C 0.835 177.425 176.600 -0.016 0.000 0.989 15 E CA 0.278 56.668 56.400 -0.016 0.000 0.991 15 E CB 0.897 30.590 29.700 -0.013 0.000 1.040 15 E HN 1.027 nan 8.360 nan 0.000 0.481 16 G N 1.100 109.888 108.800 -0.020 0.000 2.740 16 G HA2 -0.280 3.681 3.960 0.000 0.000 0.250 16 G HA3 -0.280 3.681 3.960 0.000 0.000 0.250 16 G C -0.297 174.593 174.900 -0.016 0.000 1.358 16 G CA 0.001 45.090 45.100 -0.019 0.000 0.897 16 G HN 0.605 nan 8.290 nan 0.000 0.567 17 S N -1.149 114.542 115.700 -0.014 0.000 2.575 17 S HA 0.585 5.055 4.470 0.000 0.000 0.278 17 S C 0.451 175.046 174.600 -0.009 0.000 1.139 17 S CA 0.376 58.569 58.200 -0.012 0.000 0.954 17 S CB 1.919 65.112 63.200 -0.012 0.000 1.054 17 S HN 0.538 nan 8.310 nan 0.000 0.483 18 D N 3.215 123.611 120.400 -0.008 0.000 2.162 18 D HA 0.077 4.717 4.640 0.000 0.000 0.203 18 D C 2.158 178.455 176.300 -0.005 0.000 0.967 18 D CA 1.342 55.338 54.000 -0.006 0.000 0.840 18 D CB -0.310 40.487 40.800 -0.005 0.000 0.972 18 D HN 0.655 nan 8.370 nan 0.000 0.482 19 A N 1.194 124.011 122.820 -0.005 0.000 1.873 19 A HA -0.147 4.173 4.320 0.000 0.000 0.218 19 A C 2.193 179.775 177.584 -0.004 0.000 1.193 19 A CA 1.085 53.120 52.037 -0.004 0.000 0.629 19 A CB -0.833 18.164 19.000 -0.005 0.000 0.826 19 A HN 0.237 nan 8.150 nan 0.000 0.447 20 L N -1.169 120.051 121.223 -0.005 0.000 2.599 20 L HA 0.049 4.389 4.340 0.000 0.000 0.230 20 L C 0.131 177.000 176.870 -0.002 0.000 1.141 20 L CA -0.174 54.664 54.840 -0.003 0.000 0.877 20 L CB -0.274 41.781 42.059 -0.005 0.000 1.009 20 L HN 0.356 nan 8.230 nan 0.000 0.447 21 R N 0.467 120.965 120.500 -0.003 0.000 3.251 21 R HA -0.201 4.139 4.340 0.000 0.000 0.249 21 R C -0.344 175.953 176.300 -0.005 0.000 0.949 21 R CA 0.619 56.717 56.100 -0.003 0.000 0.645 21 R CB -1.785 28.515 30.300 0.001 0.000 1.065 21 R HN 0.283 nan 8.270 nan 0.000 0.452 22 M N 1.775 121.370 119.600 -0.009 0.000 2.106 22 M HA 0.194 4.675 4.480 0.000 0.000 0.288 22 M C -0.391 175.900 176.300 -0.014 0.000 0.941 22 M CA -0.611 54.681 55.300 -0.013 0.000 0.934 22 M CB 1.148 33.738 32.600 -0.017 0.000 1.551 22 M HN 0.204 nan 8.290 nan 0.000 0.437 23 D N 3.110 123.502 120.400 -0.014 0.000 2.377 23 D HA 0.271 4.912 4.640 0.000 0.000 0.245 23 D C 0.580 176.870 176.300 -0.016 0.000 1.196 23 D CA -0.064 53.928 54.000 -0.013 0.000 0.962 23 D CB 0.954 41.748 40.800 -0.011 0.000 1.127 23 D HN 0.654 nan 8.370 nan 0.000 0.471 24 A N 0.681 123.492 122.820 -0.015 0.000 1.930 24 A HA -0.220 4.100 4.320 0.000 0.000 0.217 24 A C 1.798 179.371 177.584 -0.018 0.000 1.175 24 A CA 2.001 54.028 52.037 -0.017 0.000 0.627 24 A CB -0.856 18.135 19.000 -0.014 0.000 0.815 24 A HN 0.772 nan 8.150 nan 0.000 0.443 25 D N -0.718 119.672 120.400 -0.016 0.000 2.103 25 D HA -0.193 4.447 4.640 0.000 0.000 0.190 25 D C 2.262 178.550 176.300 -0.021 0.000 0.997 25 D CA 1.816 55.807 54.000 -0.016 0.000 0.833 25 D CB -0.038 40.754 40.800 -0.013 0.000 0.961 25 D HN 0.419 nan 8.370 nan 0.000 0.447 26 R N -0.069 120.417 120.500 -0.023 0.000 2.092 26 R HA -0.010 4.331 4.340 0.000 0.000 0.231 26 R C 2.396 178.675 176.300 -0.035 0.000 1.119 26 R CA 1.006 57.088 56.100 -0.029 0.000 0.970 26 R CB -0.333 29.948 30.300 -0.033 0.000 0.864 26 R HN 0.173 nan 8.270 nan 0.000 0.440 27 A N 1.458 124.258 122.820 -0.033 0.000 1.908 27 A HA -0.260 4.061 4.320 0.000 0.000 0.218 27 A C 2.065 179.622 177.584 -0.045 0.000 1.181 27 A CA 1.770 53.784 52.037 -0.039 0.000 0.627 27 A CB -0.454 18.526 19.000 -0.033 0.000 0.818 27 A HN 0.463 nan 8.150 nan 0.000 0.445 28 E N -0.286 119.891 120.200 -0.038 0.000 2.106 28 E HA -0.237 4.113 4.350 0.000 0.000 0.192 28 E C 2.078 178.651 176.600 -0.046 0.000 0.984 28 E CA 1.313 57.690 56.400 -0.039 0.000 0.806 28 E CB -0.204 29.480 29.700 -0.027 0.000 0.750 28 E HN 0.757 nan 8.360 nan 0.000 0.458 29 Q N -0.361 119.414 119.800 -0.043 0.000 2.119 29 Q HA -0.145 4.196 4.340 0.000 0.000 0.201 29 Q C 2.424 178.380 176.000 -0.074 0.000 0.972 29 Q CA 1.529 57.303 55.803 -0.047 0.000 0.847 29 Q CB -0.048 28.669 28.738 -0.035 0.000 0.903 29 Q HN 0.447 nan 8.270 nan 0.000 0.433 30 C N -0.374 118.879 119.300 -0.077 0.000 2.466 30 C HA -0.030 4.430 4.460 0.000 0.000 0.278 30 C C 2.708 177.621 174.990 -0.129 0.000 1.288 30 C CA 0.115 59.071 59.018 -0.104 0.000 1.722 30 C CB -0.653 27.038 27.740 -0.082 0.000 2.017 30 C HN 0.301 nan 8.230 nan 0.000 0.488 31 V N 1.504 121.356 119.914 -0.102 0.000 2.358 31 V HA -0.190 3.930 4.120 0.000 0.000 0.246 31 V C 2.091 178.109 176.094 -0.126 0.000 1.047 31 V CA 2.251 64.485 62.300 -0.110 0.000 1.035 31 V CB -0.735 31.035 31.823 -0.088 0.000 0.658 31 V HN 0.461 nan 8.190 nan 0.000 0.452 32 D N 0.762 121.102 120.400 -0.101 0.000 2.126 32 D HA -0.228 4.413 4.640 0.000 0.000 0.190 32 D C 2.200 178.413 176.300 -0.145 0.000 1.001 32 D CA 1.971 55.918 54.000 -0.088 0.000 0.841 32 D CB -0.533 40.237 40.800 -0.051 0.000 0.949 32 D HN 0.462 nan 8.370 nan 0.000 0.446 33 A N 0.355 123.019 122.820 -0.261 0.000 1.877 33 A HA -0.124 4.196 4.320 0.000 0.000 0.216 33 A C 2.452 179.744 177.584 -0.486 0.000 1.186 33 A CA 1.147 52.811 52.037 -0.622 0.000 0.620 33 A CB -0.780 17.610 19.000 -1.017 0.000 0.822 33 A HN 0.227 nan 8.150 nan 0.000 0.443 34 L N -0.725 120.326 121.223 -0.287 0.000 2.072 34 L HA -0.146 4.194 4.340 0.000 0.000 0.205 34 L C 2.373 179.178 176.870 -0.107 0.000 1.079 34 L CA 1.086 55.828 54.840 -0.163 0.000 0.752 34 L CB -0.707 41.276 42.059 -0.126 0.000 0.906 34 L HN 0.307 nan 8.230 nan 0.000 0.436 35 N N 0.523 119.139 118.700 -0.140 0.000 2.137 35 N HA -0.201 4.539 4.740 0.000 0.000 0.190 35 N C 1.767 177.308 175.510 0.050 0.000 1.017 35 N CA 1.701 54.654 53.050 -0.162 0.000 0.859 35 N CB -0.153 38.082 38.487 -0.420 0.000 1.002 35 N HN 0.356 nan 8.380 nan 0.000 0.428 36 A N 0.186 123.036 122.820 0.050 0.000 1.968 36 A HA -0.068 4.253 4.320 0.000 0.000 0.217 36 A C 1.761 179.417 177.584 0.120 0.000 1.169 36 A CA 1.292 53.404 52.037 0.125 0.000 0.638 36 A CB -0.160 18.907 19.000 0.110 0.000 0.812 36 A HN 0.128 nan 8.150 nan 0.000 0.446 37 D N -0.422 120.030 120.400 0.086 0.000 2.137 37 D HA -0.079 4.561 4.640 0.000 0.000 0.202 37 D C 1.863 178.193 176.300 0.051 0.000 0.970 37 D CA 0.971 55.024 54.000 0.088 0.000 0.837 37 D CB -0.396 40.457 40.800 0.088 0.000 0.981 37 D HN 0.329 nan 8.370 nan 0.000 0.475 38 L N 1.261 122.508 121.223 0.040 0.000 2.043 38 L HA -0.160 4.180 4.340 0.000 0.000 0.212 38 L C 2.058 179.005 176.870 0.129 0.000 1.075 38 L CA 1.995 56.860 54.840 0.042 0.000 0.752 38 L CB -0.869 41.218 42.059 0.047 0.000 0.891 38 L HN -0.017 nan 8.230 nan 0.000 0.432 39 A N -0.388 122.543 122.820 0.186 0.000 1.908 39 A HA -0.235 4.086 4.320 0.000 0.000 0.218 39 A C 2.121 179.781 177.584 0.128 0.000 1.181 39 A CA 1.972 54.118 52.037 0.181 0.000 0.627 39 A CB -0.824 18.266 19.000 0.151 0.000 0.818 39 A HN 0.639 nan 8.150 nan 0.000 0.445 40 N N -0.093 118.657 118.700 0.084 0.000 2.188 40 N HA -0.090 4.650 4.740 0.000 0.000 0.184 40 N C 1.687 177.205 175.510 0.014 0.000 1.018 40 N CA 1.495 54.571 53.050 0.043 0.000 0.858 40 N CB -0.438 38.064 38.487 0.025 0.000 0.989 40 N HN 0.262 nan 8.380 nan 0.000 0.426 41 V N 0.227 120.135 119.914 -0.011 0.000 2.453 41 V HA -0.169 3.951 4.120 0.000 0.000 0.247 41 V C 1.763 177.820 176.094 -0.060 0.000 1.048 41 V CA 1.150 63.396 62.300 -0.091 0.000 1.049 41 V CB -0.561 31.172 31.823 -0.150 0.000 0.672 41 V HN 0.301 nan 8.190 nan 0.000 0.457 42 Y N -0.070 120.231 120.300 0.002 0.000 2.293 42 Y HA -0.188 4.363 4.550 0.000 0.000 0.291 42 Y C 2.487 178.473 175.900 0.142 0.000 1.137 42 Y CA 1.352 59.478 58.100 0.043 0.000 1.202 42 Y CB 0.199 38.681 38.460 0.038 0.000 0.990 42 Y HN 0.251 nan 8.280 nan 0.000 0.537 43 V N -0.813 119.253 119.914 0.254 0.000 2.548 43 V HA -0.214 3.906 4.120 0.000 0.000 0.249 43 V C 2.021 178.168 176.094 0.089 0.000 1.055 43 V CA 1.522 63.930 62.300 0.181 0.000 1.065 43 V CB -0.675 31.205 31.823 0.094 0.000 0.681 43 V HN 0.389 nan 8.190 nan 0.000 0.462 44 L N 0.465 121.692 121.223 0.007 0.000 2.012 44 L HA -0.155 4.186 4.340 0.000 0.000 0.210 44 L C 2.442 179.260 176.870 -0.088 0.000 1.073 44 L CA 2.964 57.735 54.840 -0.116 0.000 0.748 44 L CB -1.358 40.555 42.059 -0.244 0.000 0.891 44 L HN 0.630 nan 8.230 nan 0.000 0.431 45 Y N -0.838 119.375 120.300 -0.145 0.000 2.128 45 Y HA -0.296 4.255 4.550 0.000 0.000 0.284 45 Y C 2.671 178.439 175.900 -0.220 0.000 1.154 45 Y CA 2.213 60.198 58.100 -0.192 0.000 1.149 45 Y CB -0.506 37.853 38.460 -0.169 0.000 0.976 45 Y HN 0.354 nan 8.280 nan 0.000 0.505 46 H N -0.007 119.033 119.070 -0.051 0.000 2.387 46 H HA -0.167 4.390 4.556 0.000 0.000 0.299 46 H C 2.155 177.260 175.328 -0.372 0.000 1.090 46 H CA 1.916 57.824 56.048 -0.234 0.000 1.332 46 H CB -0.188 29.574 29.762 0.000 0.000 1.386 46 H HN 0.549 nan 8.280 nan 0.000 0.516 47 Q N 0.448 120.126 119.800 -0.203 0.000 2.123 47 Q HA -0.048 4.292 4.340 0.000 0.000 0.199 47 Q C 2.420 178.066 176.000 -0.590 0.000 0.966 47 Q CA 0.549 56.118 55.803 -0.389 0.000 0.845 47 Q CB 0.127 28.691 28.738 -0.290 0.000 0.907 47 Q HN 0.362 nan 8.270 nan 0.000 0.439 48 L N 0.324 121.296 121.223 -0.418 0.000 2.017 48 L HA -0.212 4.129 4.340 0.000 0.000 0.208 48 L C 2.437 179.026 176.870 -0.469 0.000 1.073 48 L CA 0.903 55.541 54.840 -0.337 0.000 0.745 48 L CB -0.462 41.423 42.059 -0.289 0.000 0.894 48 L HN 0.106 nan 8.230 nan 0.000 0.432 49 K N 0.602 120.556 120.400 -0.743 0.000 2.044 49 K HA -0.252 4.068 4.320 0.000 0.000 0.210 49 K C 1.977 177.836 176.600 -1.236 0.000 1.049 49 K CA 1.509 57.141 56.287 -1.093 0.000 0.927 49 K CB -0.480 31.222 32.500 -1.329 0.000 0.713 49 K HN 0.275 nan 8.250 nan 0.000 0.443 50 K N 0.587 120.450 120.400 -0.895 0.000 2.020 50 K HA -0.200 4.121 4.320 0.000 0.000 0.212 50 K C 2.004 178.595 176.600 -0.015 0.000 1.050 50 K CA 1.785 57.833 56.287 -0.398 0.000 0.929 50 K CB -0.224 32.133 32.500 -0.239 0.000 0.714 50 K HN 0.415 nan 8.250 nan 0.000 0.443 51 H N -1.990 117.026 119.070 -0.091 0.000 2.423 51 H HA -0.128 4.428 4.556 0.000 0.000 0.297 51 H C 2.223 177.602 175.328 0.085 0.000 1.075 51 H CA 1.038 57.103 56.048 0.029 0.000 1.342 51 H CB -0.048 29.734 29.762 0.034 0.000 1.395 51 H HN 0.476 nan 8.280 nan 0.000 0.530 52 H N 0.327 119.390 119.070 -0.011 0.000 2.270 52 H HA -0.201 4.355 4.556 0.000 0.000 0.299 52 H C 1.722 177.211 175.328 0.269 0.000 1.077 52 H CA 1.978 58.008 56.048 -0.030 0.000 1.294 52 H CB -0.316 29.253 29.762 -0.321 0.000 1.371 52 H HN 0.294 nan 8.280 nan 0.000 0.491 53 W N 0.978 122.359 121.300 0.135 0.000 2.304 53 W HA -0.192 4.468 4.660 0.001 0.000 0.315 53 W C 1.803 178.389 176.519 0.112 0.000 1.233 53 W CA 1.327 58.731 57.345 0.098 0.000 1.261 53 W CB -0.938 28.584 29.460 0.105 0.000 1.150 53 W HN 0.426 nan 8.180 nan 0.000 0.494 54 N N -0.632 118.290 118.700 0.371 0.000 2.282 54 N HA -0.011 4.729 4.740 0.000 0.000 0.185 54 N C 0.451 176.067 175.510 0.176 0.000 1.099 54 N CA 0.096 53.292 53.050 0.243 0.000 0.878 54 N CB 0.752 39.376 38.487 0.228 0.000 0.993 54 N HN -0.135 nan 8.380 nan 0.000 0.481 55 V N 1.610 121.660 119.914 0.226 0.000 2.763 55 V HA 0.046 4.167 4.120 0.000 0.000 0.306 55 V C -0.161 176.050 176.094 0.195 0.000 1.059 55 V CA 0.398 62.813 62.300 0.191 0.000 1.138 55 V CB 0.687 32.640 31.823 0.217 0.000 0.940 55 V HN 0.142 nan 8.190 nan 0.000 0.489 56 E N 3.385 123.655 120.200 0.116 0.000 2.408 56 E HA 0.735 5.085 4.350 0.000 0.000 0.275 56 E C -0.177 176.463 176.600 0.067 0.000 0.935 56 E CA -0.223 56.178 56.400 0.001 0.000 0.775 56 E CB 2.136 31.797 29.700 -0.066 0.000 1.277 56 E HN 1.319 nan 8.360 nan 0.000 0.455 57 G N 0.117 108.937 108.800 0.033 0.000 2.422 57 G HA2 0.024 3.985 3.960 0.000 0.000 0.607 57 G HA3 0.024 3.985 3.960 0.000 0.000 0.607 57 G C 0.499 175.476 174.900 0.129 0.000 1.270 57 G CA -0.138 44.993 45.100 0.053 0.000 0.992 57 G HN 0.662 nan 8.290 nan 0.000 0.499 58 A N -0.806 122.065 122.820 0.085 0.000 1.986 58 A HA 0.078 4.398 4.320 0.000 0.000 0.220 58 A C 1.709 179.357 177.584 0.107 0.000 1.171 58 A CA 2.721 54.810 52.037 0.087 0.000 0.640 58 A CB -0.344 18.686 19.000 0.049 0.000 0.811 58 A HN 0.882 nan 8.150 nan 0.000 0.451 59 E N -1.394 118.867 120.200 0.101 0.000 2.558 59 E HA 0.227 4.578 4.350 0.000 0.000 0.205 59 E C 0.867 177.491 176.600 0.040 0.000 1.006 59 E CA -0.166 56.266 56.400 0.054 0.000 0.961 59 E CB -0.138 29.566 29.700 0.005 0.000 1.044 59 E HN 0.766 nan 8.360 nan 0.000 0.465 60 F N 0.580 120.531 119.950 0.002 0.000 2.171 60 F HA -0.055 4.472 4.527 0.000 0.000 0.300 60 F C 2.017 177.857 175.800 0.066 0.000 1.090 60 F CA 1.095 59.106 58.000 0.018 0.000 1.293 60 F CB 0.086 39.088 39.000 0.003 0.000 1.013 60 F HN -0.067 nan 8.300 nan 0.000 0.486 61 R N 0.562 120.249 120.500 -1.354 0.000 2.062 61 R HA -0.158 4.182 4.340 0.000 0.000 0.229 61 R C 2.053 178.130 176.300 -0.372 0.000 1.128 61 R CA 1.884 57.264 56.100 -1.200 0.000 0.960 61 R CB -0.824 29.030 30.300 -0.742 0.000 0.855 61 R HN 0.429 nan 8.270 nan 0.000 0.432 62 D N 0.214 120.497 120.400 -0.194 0.000 2.133 62 D HA -0.195 4.445 4.640 0.000 0.000 0.195 62 D C 1.912 178.242 176.300 0.049 0.000 0.997 62 D CA 1.361 55.355 54.000 -0.011 0.000 0.840 62 D CB -0.019 40.803 40.800 0.036 0.000 0.947 62 D HN 0.270 nan 8.370 nan 0.000 0.452 63 L N -1.106 120.095 121.223 -0.037 0.000 2.217 63 L HA -0.067 4.274 4.340 0.000 0.000 0.211 63 L C 2.244 179.209 176.870 0.157 0.000 1.107 63 L CA 0.921 55.760 54.840 -0.001 0.000 0.783 63 L CB -0.382 41.611 42.059 -0.110 0.000 0.919 63 L HN 0.232 nan 8.230 nan 0.000 0.442 64 H N 0.023 119.103 119.070 0.017 0.000 2.395 64 H HA -0.079 4.477 4.556 0.001 0.000 0.299 64 H C 2.088 177.555 175.328 0.231 0.000 1.070 64 H CA 1.502 57.603 56.048 0.088 0.000 1.356 64 H CB 0.184 29.890 29.762 -0.093 0.000 1.401 64 H HN 0.163 nan 8.280 nan 0.000 0.524 65 L N -1.004 120.302 121.223 0.139 0.000 2.131 65 L HA -0.038 4.302 4.340 0.000 0.000 0.206 65 L C 2.106 179.045 176.870 0.115 0.000 1.087 65 L CA 0.751 55.657 54.840 0.110 0.000 0.767 65 L CB -0.420 41.713 42.059 0.123 0.000 0.917 65 L HN 0.279 nan 8.230 nan 0.000 0.441 66 F N 0.962 120.953 119.950 0.069 0.000 2.134 66 F HA -0.213 4.314 4.527 0.000 0.000 0.299 66 F C 2.069 177.906 175.800 0.061 0.000 1.097 66 F CA 1.604 59.669 58.000 0.107 0.000 1.264 66 F CB -0.144 38.988 39.000 0.219 0.000 1.001 66 F HN -0.123 nan 8.300 nan 0.000 0.479 67 L N -0.307 120.896 121.223 -0.034 0.000 2.240 67 L HA 0.006 4.346 4.340 0.000 0.000 0.211 67 L C 2.694 179.339 176.870 -0.374 0.000 1.106 67 L CA 0.927 55.659 54.840 -0.180 0.000 0.793 67 L CB -1.255 40.866 42.059 0.104 0.000 0.927 67 L HN 0.352 nan 8.230 nan 0.000 0.446 68 G N -0.455 108.097 108.800 -0.414 0.000 2.394 68 G HA2 -0.191 3.769 3.960 0.000 0.000 0.215 68 G HA3 -0.191 3.769 3.960 0.000 0.000 0.215 68 G C 1.404 176.054 174.900 -0.417 0.000 1.165 68 G CA 0.222 44.857 45.100 -0.774 0.000 0.784 68 G HN 0.324 nan 8.290 nan 0.000 0.535 69 E N 0.412 120.439 120.200 -0.288 0.000 2.110 69 E HA -0.052 4.298 4.350 0.000 0.000 0.193 69 E C 2.844 179.272 176.600 -0.287 0.000 0.988 69 E CA 0.822 57.089 56.400 -0.222 0.000 0.804 69 E CB -0.128 29.487 29.700 -0.143 0.000 0.745 69 E HN 0.410 nan 8.360 nan 0.000 0.458 70 A N 1.069 123.610 122.820 -0.465 0.000 1.969 70 A HA -0.034 4.286 4.320 0.000 0.000 0.218 70 A C 2.316 179.778 177.584 -0.205 0.000 1.169 70 A CA 1.414 53.220 52.037 -0.384 0.000 0.635 70 A CB -0.434 18.204 19.000 -0.603 0.000 0.810 70 A HN 0.294 nan 8.150 nan 0.000 0.445 71 A N -0.271 122.390 122.820 -0.266 0.000 1.898 71 A HA -0.158 4.162 4.320 0.000 0.000 0.216 71 A C 1.993 179.582 177.584 0.008 0.000 1.181 71 A CA 1.708 53.628 52.037 -0.194 0.000 0.620 71 A CB -0.516 18.186 19.000 -0.496 0.000 0.819 71 A HN 0.642 nan 8.150 nan 0.000 0.442 72 E N -0.802 119.350 120.200 -0.081 0.000 2.085 72 E HA -0.171 4.179 4.350 0.000 0.000 0.194 72 E C 1.899 178.471 176.600 -0.046 0.000 0.994 72 E CA 1.641 58.025 56.400 -0.027 0.000 0.801 72 E CB -0.134 29.527 29.700 -0.066 0.000 0.743 72 E HN 0.534 nan 8.360 nan 0.000 0.453 73 T N 0.027 114.539 114.554 -0.069 0.000 2.821 73 T HA -0.082 4.269 4.350 0.000 0.000 0.267 73 T C 1.680 176.335 174.700 -0.074 0.000 1.046 73 T CA 1.110 63.171 62.100 -0.066 0.000 1.139 73 T CB -0.138 68.693 68.868 -0.062 0.000 0.871 73 T HN 0.320 nan 8.240 nan 0.000 0.454 74 A N 1.081 123.865 122.820 -0.060 0.000 1.929 74 A HA -0.019 4.301 4.320 0.000 0.000 0.216 74 A C 2.184 179.629 177.584 -0.231 0.000 1.176 74 A CA 1.373 53.347 52.037 -0.105 0.000 0.628 74 A CB -0.473 18.492 19.000 -0.059 0.000 0.816 74 A HN 0.535 nan 8.150 nan 0.000 0.444 75 E N -0.156 119.923 120.200 -0.202 0.000 2.118 75 E HA -0.252 4.098 4.350 0.000 0.000 0.195 75 E C 1.876 178.269 176.600 -0.345 0.000 0.992 75 E CA 1.577 57.700 56.400 -0.463 0.000 0.804 75 E CB -0.082 29.412 29.700 -0.344 0.000 0.741 75 E HN 0.759 nan 8.360 nan 0.000 0.458 76 E N -0.566 119.512 120.200 -0.203 0.000 2.112 76 E HA -0.105 4.245 4.350 0.000 0.000 0.190 76 E C 2.127 178.633 176.600 -0.156 0.000 0.979 76 E CA 0.754 57.066 56.400 -0.147 0.000 0.814 76 E CB 0.314 29.957 29.700 -0.095 0.000 0.762 76 E HN 0.093 nan 8.360 nan 0.000 0.460 77 V N 1.179 120.994 119.914 -0.164 0.000 2.295 77 V HA -0.283 3.838 4.120 0.000 0.000 0.246 77 V C 2.288 178.259 176.094 -0.205 0.000 1.049 77 V CA 1.915 64.124 62.300 -0.151 0.000 1.024 77 V CB -0.664 31.087 31.823 -0.120 0.000 0.648 77 V HN 0.336 nan 8.190 nan 0.000 0.447 78 A N 0.010 122.624 122.820 -0.344 0.000 1.898 78 A HA -0.291 4.030 4.320 0.000 0.000 0.216 78 A C 2.036 179.454 177.584 -0.277 0.000 1.181 78 A CA 2.109 53.890 52.037 -0.428 0.000 0.620 78 A CB -0.742 17.659 19.000 -0.999 0.000 0.819 78 A HN 0.599 nan 8.150 nan 0.000 0.442 79 D N -0.498 119.747 120.400 -0.257 0.000 2.123 79 D HA -0.179 4.461 4.640 0.000 0.000 0.196 79 D C 1.918 178.164 176.300 -0.091 0.000 0.992 79 D CA 1.589 55.512 54.000 -0.128 0.000 0.833 79 D CB -0.036 40.699 40.800 -0.108 0.000 0.954 79 D HN 0.436 nan 8.370 nan 0.000 0.455 80 E N -0.343 119.799 120.200 -0.096 0.000 2.058 80 E HA -0.164 4.186 4.350 0.000 0.000 0.194 80 E C 2.174 178.738 176.600 -0.060 0.000 0.997 80 E CA 0.576 56.936 56.400 -0.066 0.000 0.801 80 E CB -0.257 29.406 29.700 -0.063 0.000 0.746 80 E HN 0.324 nan 8.360 nan 0.000 0.450 81 L N 0.751 121.929 121.223 -0.075 0.000 2.027 81 L HA -0.076 4.264 4.340 0.000 0.000 0.206 81 L C 2.425 179.259 176.870 -0.060 0.000 1.074 81 L CA 1.668 56.469 54.840 -0.066 0.000 0.745 81 L CB -1.507 40.508 42.059 -0.073 0.000 0.898 81 L HN 0.017 nan 8.230 nan 0.000 0.433 82 A N -0.815 121.973 122.820 -0.053 0.000 1.908 82 A HA -0.249 4.071 4.320 0.000 0.000 0.218 82 A C 2.256 179.819 177.584 -0.035 0.000 1.181 82 A CA 1.906 53.923 52.037 -0.033 0.000 0.627 82 A CB -0.528 18.476 19.000 0.006 0.000 0.818 82 A HN 0.503 nan 8.150 nan 0.000 0.445 83 E N -1.330 118.851 120.200 -0.033 0.000 2.106 83 E HA -0.173 4.177 4.350 0.000 0.000 0.192 83 E C 2.318 178.900 176.600 -0.029 0.000 0.984 83 E CA 0.965 57.349 56.400 -0.026 0.000 0.806 83 E CB -0.066 29.620 29.700 -0.023 0.000 0.750 83 E HN 0.407 nan 8.360 nan 0.000 0.458 84 R N 0.672 121.151 120.500 -0.034 0.000 2.066 84 R HA -0.095 4.246 4.340 0.000 0.000 0.232 84 R C 2.077 178.350 176.300 -0.044 0.000 1.131 84 R CA 1.003 57.083 56.100 -0.034 0.000 0.955 84 R CB -0.802 29.477 30.300 -0.034 0.000 0.851 84 R HN 0.030 nan 8.270 nan 0.000 0.432 85 V N 0.989 120.869 119.914 -0.057 0.000 2.332 85 V HA -0.257 3.863 4.120 0.000 0.000 0.248 85 V C 2.494 178.555 176.094 -0.055 0.000 1.055 85 V CA 2.042 64.300 62.300 -0.070 0.000 1.038 85 V CB -0.536 31.230 31.823 -0.095 0.000 0.651 85 V HN 0.429 nan 8.190 nan 0.000 0.450 86 Q N -0.445 119.329 119.800 -0.044 0.000 2.079 86 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 86 Q C 2.349 178.333 176.000 -0.027 0.000 0.974 86 Q CA 1.848 57.631 55.803 -0.033 0.000 0.840 86 Q CB -0.286 28.437 28.738 -0.024 0.000 0.898 86 Q HN 0.641 nan 8.270 nan 0.000 0.430 87 A N 0.427 123.232 122.820 -0.026 0.000 1.972 87 A HA -0.099 4.222 4.320 0.000 0.000 0.219 87 A C 1.919 179.490 177.584 -0.022 0.000 1.169 87 A CA 0.843 52.868 52.037 -0.020 0.000 0.635 87 A CB -0.436 18.554 19.000 -0.017 0.000 0.810 87 A HN 0.373 nan 8.150 nan 0.000 0.446 88 L N -1.097 120.109 121.223 -0.029 0.000 2.612 88 L HA 0.204 4.544 4.340 0.000 0.000 0.230 88 L C 1.546 178.397 176.870 -0.031 0.000 1.140 88 L CA 0.469 55.290 54.840 -0.031 0.000 0.896 88 L CB -0.212 41.823 42.059 -0.040 0.000 1.065 88 L HN 0.573 nan 8.230 nan 0.000 0.447 89 G N -0.188 108.594 108.800 -0.029 0.000 2.143 89 G HA2 -0.214 3.746 3.960 0.000 0.000 0.249 89 G HA3 -0.214 3.746 3.960 0.000 0.000 0.249 89 G C 0.448 175.329 174.900 -0.030 0.000 0.981 89 G CA -0.070 45.014 45.100 -0.025 0.000 0.665 89 G HN 0.518 nan 8.290 nan 0.000 0.528 90 G N -1.633 107.143 108.800 -0.041 0.000 2.642 90 G HA2 0.681 4.642 3.960 0.000 0.000 0.291 90 G HA3 0.681 4.642 3.960 0.000 0.000 0.291 90 G C -0.557 174.312 174.900 -0.052 0.000 1.345 90 G CA -0.109 44.961 45.100 -0.050 0.000 1.043 90 G HN 0.936 nan 8.290 nan 0.000 0.528 91 V N 2.546 122.422 119.914 -0.064 0.000 2.349 91 V HA 0.324 4.444 4.120 0.000 0.000 0.284 91 V C -2.044 173.992 176.094 -0.096 0.000 1.014 91 V CA -1.258 61.011 62.300 -0.052 0.000 0.826 91 V CB 1.634 33.444 31.823 -0.022 0.000 1.009 91 V HN 0.600 nan 8.190 nan 0.000 0.431 92 P HA 0.112 nan 4.420 nan 0.000 0.271 92 P C -0.237 177.031 177.300 -0.052 0.000 1.220 92 P CA -0.169 62.860 63.100 -0.118 0.000 0.768 92 P CB 0.352 32.026 31.700 -0.043 0.000 0.848 93 H N 1.833 120.915 119.070 0.020 0.000 3.173 93 H HA 0.034 4.590 4.556 0.000 0.000 0.311 93 H C 1.195 176.536 175.328 0.023 0.000 0.972 93 H CA 0.766 56.827 56.048 0.022 0.000 1.384 93 H CB 0.127 29.909 29.762 0.033 0.000 1.349 93 H HN 0.567 nan 8.280 nan 0.000 0.582 94 A N 3.101 125.999 122.820 0.130 0.000 1.935 94 A HA 0.103 4.423 4.320 0.000 0.000 0.202 94 A C 0.951 178.528 177.584 -0.012 0.000 1.772 94 A CA 0.428 52.491 52.037 0.044 0.000 1.013 94 A CB -0.401 18.618 19.000 0.031 0.000 1.077 94 A HN 0.633 nan 8.150 nan 0.000 0.565 95 S N 0.609 116.305 115.700 -0.008 0.000 2.579 95 S HA 0.313 4.784 4.470 0.000 0.000 0.275 95 S C -1.874 172.694 174.600 -0.053 0.000 1.345 95 S CA -0.443 57.737 58.200 -0.033 0.000 1.031 95 S CB 0.823 64.010 63.200 -0.023 0.000 0.892 95 S HN 0.080 nan 8.310 nan 0.000 0.529 96 P HA -0.130 nan 4.420 nan 0.000 0.216 96 P C 1.501 178.760 177.300 -0.068 0.000 1.150 96 P CA 1.304 64.352 63.100 -0.086 0.000 0.837 96 P CB 0.065 31.702 31.700 -0.105 0.000 0.786 97 E N -0.957 119.208 120.200 -0.058 0.000 2.051 97 E HA -0.166 4.184 4.350 0.000 0.000 0.192 97 E C 1.632 178.196 176.600 -0.060 0.000 0.991 97 E CA 1.647 58.016 56.400 -0.052 0.000 0.799 97 E CB -0.544 29.131 29.700 -0.041 0.000 0.748 97 E HN 0.074 nan 8.360 nan 0.000 0.449 98 T N 1.427 115.943 114.554 -0.065 0.000 2.684 98 T HA -0.139 4.211 4.350 0.000 0.000 0.267 98 T C 1.890 176.504 174.700 -0.143 0.000 1.036 98 T CA 1.308 63.344 62.100 -0.106 0.000 1.148 98 T CB -0.196 68.626 68.868 -0.077 0.000 0.863 98 T HN 0.146 nan 8.240 nan 0.000 0.436 99 L N 0.547 121.730 121.223 -0.067 0.000 1.994 99 L HA -0.162 4.178 4.340 0.000 0.000 0.208 99 L C 2.874 179.734 176.870 -0.016 0.000 1.071 99 L CA 1.626 56.458 54.840 -0.014 0.000 0.745 99 L CB -0.507 41.580 42.059 0.047 0.000 0.892 99 L HN 0.308 nan 8.230 nan 0.000 0.431 100 Q N -0.172 119.617 119.800 -0.018 0.000 2.084 100 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 100 Q C 2.228 178.209 176.000 -0.033 0.000 0.978 100 Q CA 1.775 57.570 55.803 -0.013 0.000 0.844 100 Q CB -0.111 28.615 28.738 -0.020 0.000 0.898 100 Q HN 0.489 nan 8.270 nan 0.000 0.426 101 A N 0.670 123.455 122.820 -0.058 0.000 1.978 101 A HA -0.176 4.144 4.320 0.000 0.000 0.220 101 A C 1.714 179.251 177.584 -0.078 0.000 1.170 101 A CA 1.581 53.580 52.037 -0.063 0.000 0.636 101 A CB -0.370 18.587 19.000 -0.072 0.000 0.810 101 A HN 0.430 nan 8.150 nan 0.000 0.448 102 E N -0.165 119.957 120.200 -0.131 0.000 2.478 102 E HA 0.229 4.580 4.350 0.000 0.000 0.194 102 E C 0.671 177.251 176.600 -0.034 0.000 1.045 102 E CA 0.506 56.824 56.400 -0.136 0.000 0.868 102 E CB -0.164 29.310 29.700 -0.375 0.000 0.885 102 E HN 0.547 nan 8.360 nan 0.000 0.505 103 A N 1.550 124.362 122.820 -0.013 0.000 2.401 103 A HA 0.184 4.504 4.320 0.000 0.000 0.259 103 A C 1.277 178.871 177.584 0.017 0.000 1.103 103 A CA 0.037 52.087 52.037 0.021 0.000 0.789 103 A CB 0.437 19.454 19.000 0.028 0.000 1.035 103 A HN 0.127 nan 8.150 nan 0.000 0.491 104 S N 1.390 117.106 115.700 0.027 0.000 2.548 104 S HA 0.150 4.620 4.470 0.000 0.000 0.215 104 S C 0.712 175.322 174.600 0.017 0.000 0.976 104 S CA 0.450 58.663 58.200 0.022 0.000 0.908 104 S CB -1.203 62.014 63.200 0.028 0.000 0.781 104 S HN 1.350 nan 8.310 nan 0.000 0.519 105 V N -0.132 119.792 119.914 0.017 0.000 3.133 105 V HA 0.462 4.583 4.120 0.000 0.000 0.305 105 V C -0.345 175.757 176.094 0.013 0.000 1.084 105 V CA -0.965 61.343 62.300 0.012 0.000 1.089 105 V CB 0.342 32.167 31.823 0.004 0.000 1.073 105 V HN 0.087 nan 8.190 nan 0.000 0.477 106 D N 1.276 121.684 120.400 0.013 0.000 2.225 106 D HA 0.511 5.152 4.640 0.000 0.000 0.248 106 D C -0.455 175.856 176.300 0.018 0.000 1.096 106 D CA 0.132 54.141 54.000 0.015 0.000 0.863 106 D CB 1.858 42.666 40.800 0.014 0.000 1.156 106 D HN 0.695 nan 8.370 nan 0.000 0.450 107 V N 1.755 121.682 119.914 0.022 0.000 2.680 107 V HA 0.305 4.425 4.120 0.000 0.000 0.309 107 V C -0.163 175.960 176.094 0.049 0.000 1.052 107 V CA -0.743 61.575 62.300 0.029 0.000 0.908 107 V CB 1.978 33.814 31.823 0.021 0.000 1.001 107 V HN 0.416 nan 8.190 nan 0.000 0.431 108 E N 3.314 123.560 120.200 0.076 0.000 2.398 108 E HA 0.163 4.513 4.350 0.000 0.000 0.263 108 E C -0.487 176.203 176.600 0.151 0.000 1.046 108 E CA 0.006 56.491 56.400 0.141 0.000 0.908 108 E CB 0.673 30.522 29.700 0.248 0.000 0.963 108 E HN 0.948 nan 8.360 nan 0.000 0.431 109 D N 1.786 122.303 120.400 0.195 0.000 2.380 109 D HA -0.058 4.582 4.640 0.000 0.000 0.254 109 D C 0.554 176.944 176.300 0.150 0.000 1.288 109 D CA -0.135 53.956 54.000 0.151 0.000 1.008 109 D CB 0.481 41.369 40.800 0.145 0.000 1.099 109 D HN 0.241 nan 8.370 nan 0.000 0.537 110 E N -0.797 119.455 120.200 0.087 0.000 2.511 110 E HA -0.003 4.347 4.350 0.000 0.000 0.196 110 E C -0.313 176.291 176.600 0.007 0.000 1.066 110 E CA 0.236 56.670 56.400 0.057 0.000 0.871 110 E CB -0.212 29.512 29.700 0.039 0.000 0.863 110 E HN 0.416 nan 8.360 nan 0.000 0.520 111 D N 0.324 120.694 120.400 -0.049 0.000 2.357 111 D HA 0.065 4.706 4.640 0.000 0.000 0.242 111 D C 0.012 176.078 176.300 -0.389 0.000 1.153 111 D CA -0.111 53.738 54.000 -0.252 0.000 0.918 111 D CB 1.383 41.952 40.800 -0.384 0.000 1.181 111 D HN -0.262 nan 8.370 nan 0.000 0.435 112 V N 2.212 121.896 119.914 -0.383 0.000 2.383 112 V HA 0.224 4.345 4.120 0.000 0.000 0.275 112 V C -0.349 175.510 176.094 -0.392 0.000 1.036 112 V CA -0.506 61.656 62.300 -0.230 0.000 0.889 112 V CB -0.066 31.717 31.823 -0.066 0.000 0.985 112 V HN 0.359 nan 8.190 nan 0.000 0.459 113 Y N 1.817 122.145 120.300 0.046 0.000 2.545 113 Y HA 0.459 5.010 4.550 0.001 0.000 0.324 113 Y C 0.784 176.673 175.900 -0.019 0.000 1.220 113 Y CA -1.078 57.029 58.100 0.012 0.000 1.290 113 Y CB 0.670 39.137 38.460 0.013 0.000 1.355 113 Y HN 0.807 nan 8.280 nan 0.000 0.516 114 D N -0.362 120.127 120.400 0.150 0.000 2.352 114 D HA -0.061 4.580 4.640 0.000 0.000 0.238 114 D C 0.716 177.025 176.300 0.015 0.000 1.286 114 D CA -0.144 53.892 54.000 0.060 0.000 0.923 114 D CB 0.627 41.458 40.800 0.051 0.000 1.146 114 D HN 0.442 nan 8.370 nan 0.000 0.471 115 I N -0.185 120.378 120.570 -0.011 0.000 2.406 115 I HA -0.057 4.113 4.170 0.000 0.000 0.249 115 I C 2.197 178.279 176.117 -0.057 0.000 1.122 115 I CA 1.007 62.275 61.300 -0.054 0.000 1.431 115 I CB -0.279 37.698 38.000 -0.038 0.000 1.087 115 I HN 0.374 nan 8.210 nan 0.000 0.424 116 R N -0.517 119.968 120.500 -0.025 0.000 2.091 116 R HA -0.148 4.192 4.340 0.000 0.000 0.238 116 R C 2.100 178.391 176.300 -0.014 0.000 1.136 116 R CA 2.031 58.123 56.100 -0.013 0.000 0.959 116 R CB -0.960 29.340 30.300 -0.000 0.000 0.856 116 R HN 0.358 nan 8.270 nan 0.000 0.437 117 T N 0.339 114.884 114.554 -0.014 0.000 2.812 117 T HA -0.059 4.291 4.350 0.000 0.000 0.264 117 T C 2.011 176.685 174.700 -0.043 0.000 1.042 117 T CA 1.408 63.491 62.100 -0.029 0.000 1.140 117 T CB -0.046 68.807 68.868 -0.024 0.000 0.870 117 T HN 0.205 nan 8.240 nan 0.000 0.445 118 S N 1.401 117.045 115.700 -0.093 0.000 2.356 118 S HA -0.016 4.455 4.470 0.000 0.000 0.223 118 S C 1.933 176.467 174.600 -0.110 0.000 1.032 118 S CA 0.711 58.746 58.200 -0.276 0.000 1.005 118 S CB -0.406 62.326 63.200 -0.780 0.000 0.867 118 S HN 0.146 nan 8.310 nan 0.000 0.449 119 L N 1.768 122.955 121.223 -0.060 0.000 2.017 119 L HA 0.003 4.343 4.340 0.000 0.000 0.208 119 L C 2.646 179.582 176.870 0.110 0.000 1.073 119 L CA 1.683 56.563 54.840 0.067 0.000 0.745 119 L CB -1.539 40.544 42.059 0.041 0.000 0.894 119 L HN 0.295 nan 8.230 nan 0.000 0.432 120 A N -0.369 122.489 122.820 0.063 0.000 1.892 120 A HA -0.260 4.060 4.320 0.000 0.000 0.218 120 A C 2.151 179.785 177.584 0.083 0.000 1.188 120 A CA 2.068 54.144 52.037 0.065 0.000 0.631 120 A CB -0.699 18.319 19.000 0.030 0.000 0.822 120 A HN 0.505 nan 8.150 nan 0.000 0.447 121 N N 0.621 119.369 118.700 0.080 0.000 2.120 121 N HA -0.128 4.612 4.740 0.000 0.000 0.188 121 N C 1.147 176.746 175.510 0.147 0.000 1.024 121 N CA 1.616 54.724 53.050 0.097 0.000 0.852 121 N CB -0.521 38.033 38.487 0.110 0.000 1.003 121 N HN 0.483 nan 8.380 nan 0.000 0.424 122 D N 0.453 120.985 120.400 0.220 0.000 2.178 122 D HA -0.119 4.521 4.640 0.000 0.000 0.201 122 D C 1.911 178.398 176.300 0.313 0.000 0.980 122 D CA 0.438 54.587 54.000 0.248 0.000 0.842 122 D CB -0.193 40.817 40.800 0.350 0.000 0.948 122 D HN 0.294 nan 8.370 nan 0.000 0.472 123 M N 0.642 120.405 119.600 0.271 0.000 2.086 123 M HA -0.163 4.318 4.480 0.000 0.000 0.261 123 M C 2.104 178.533 176.300 0.215 0.000 1.067 123 M CA 1.569 57.025 55.300 0.260 0.000 1.116 123 M CB 0.047 32.740 32.600 0.156 0.000 1.348 123 M HN 0.019 nan 8.290 nan 0.000 0.407 124 A N 0.560 123.466 122.820 0.143 0.000 1.908 124 A HA -0.199 4.122 4.320 0.000 0.000 0.218 124 A C 1.926 179.562 177.584 0.088 0.000 1.181 124 A CA 1.910 54.005 52.037 0.097 0.000 0.627 124 A CB -1.064 17.974 19.000 0.064 0.000 0.818 124 A HN 0.615 nan 8.150 nan 0.000 0.445 125 I N -2.466 118.149 120.570 0.075 0.000 2.202 125 I HA -0.251 3.920 4.170 0.000 0.000 0.242 125 I C 2.352 178.477 176.117 0.014 0.000 1.091 125 I CA 1.337 62.642 61.300 0.008 0.000 1.368 125 I CB -0.487 37.474 38.000 -0.066 0.000 1.058 125 I HN 0.391 nan 8.210 nan 0.000 0.410 126 Y N 1.153 121.479 120.300 0.043 0.000 2.151 126 Y HA -0.282 4.268 4.550 0.000 0.000 0.284 126 Y C 2.616 178.530 175.900 0.024 0.000 1.166 126 Y CA 1.658 59.780 58.100 0.036 0.000 1.163 126 Y CB -0.758 37.734 38.460 0.054 0.000 0.974 126 Y HN 0.178 nan 8.280 nan 0.000 0.511 127 G N -0.620 108.296 108.800 0.193 0.000 2.402 127 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 127 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 127 G C 1.170 176.108 174.900 0.062 0.000 1.162 127 G CA 1.222 46.389 45.100 0.112 0.000 0.777 127 G HN 0.285 nan 8.290 nan 0.000 0.539 128 D N 0.766 121.196 120.400 0.049 0.000 2.104 128 D HA -0.100 4.540 4.640 0.000 0.000 0.194 128 D C 2.478 178.782 176.300 0.007 0.000 0.994 128 D CA 0.622 54.634 54.000 0.020 0.000 0.830 128 D CB -0.242 40.568 40.800 0.016 0.000 0.959 128 D HN 0.378 nan 8.370 nan 0.000 0.452 129 I N 0.248 120.828 120.570 0.017 0.000 2.315 129 I HA -0.193 3.977 4.170 0.000 0.000 0.248 129 I C 2.257 178.381 176.117 0.012 0.000 1.117 129 I CA 0.618 61.923 61.300 0.008 0.000 1.404 129 I CB -0.083 37.911 38.000 -0.010 0.000 1.071 129 I HN -0.036 nan 8.210 nan 0.000 0.419 130 I N 0.518 121.113 120.570 0.041 0.000 2.252 130 I HA -0.248 3.922 4.170 0.000 0.000 0.245 130 I C 2.469 178.576 176.117 -0.017 0.000 1.102 130 I CA 1.426 62.743 61.300 0.028 0.000 1.385 130 I CB -0.274 37.758 38.000 0.054 0.000 1.064 130 I HN 0.204 nan 8.210 nan 0.000 0.414 131 E N 0.819 121.005 120.200 -0.024 0.000 2.047 131 E HA -0.212 4.138 4.350 0.000 0.000 0.191 131 E C 2.364 178.895 176.600 -0.114 0.000 0.987 131 E CA 1.284 57.654 56.400 -0.051 0.000 0.799 131 E CB -0.217 29.461 29.700 -0.036 0.000 0.752 131 E HN 0.509 nan 8.360 nan 0.000 0.449 132 A N 1.013 123.745 122.820 -0.147 0.000 1.902 132 A HA -0.182 4.139 4.320 0.000 0.000 0.217 132 A C 2.381 179.685 177.584 -0.466 0.000 1.181 132 A CA 1.946 53.779 52.037 -0.340 0.000 0.623 132 A CB -0.857 18.003 19.000 -0.233 0.000 0.818 132 A HN 0.178 nan 8.150 nan 0.000 0.443 133 T N -0.726 113.726 114.554 -0.170 0.000 2.821 133 T HA -0.098 4.253 4.350 0.000 0.000 0.267 133 T C 2.044 176.707 174.700 -0.061 0.000 1.046 133 T CA 1.351 63.417 62.100 -0.056 0.000 1.139 133 T CB -0.199 68.671 68.868 0.002 0.000 0.871 133 T HN 0.487 nan 8.240 nan 0.000 0.454 134 R N 0.872 121.325 120.500 -0.078 0.000 2.083 134 R HA -0.102 4.239 4.340 0.000 0.000 0.237 134 R C 2.558 178.825 176.300 -0.054 0.000 1.137 134 R CA 1.578 57.648 56.100 -0.050 0.000 0.951 134 R CB -0.152 30.121 30.300 -0.045 0.000 0.851 134 R HN 0.525 nan 8.270 nan 0.000 0.434 135 E N -0.867 119.259 120.200 -0.123 0.000 2.051 135 E HA -0.207 4.143 4.350 0.000 0.000 0.192 135 E C 1.878 178.487 176.600 0.015 0.000 0.991 135 E CA 1.456 57.800 56.400 -0.093 0.000 0.799 135 E CB -0.112 29.483 29.700 -0.176 0.000 0.748 135 E HN 0.594 nan 8.360 nan 0.000 0.449 136 H N -0.620 118.446 119.070 -0.006 0.000 2.423 136 H HA -0.093 4.463 4.556 0.000 0.000 0.297 136 H C 2.590 177.910 175.328 -0.013 0.000 1.075 136 H CA 1.340 57.382 56.048 -0.011 0.000 1.342 136 H CB -0.023 29.731 29.762 -0.012 0.000 1.395 136 H HN 0.242 nan 8.280 nan 0.000 0.530 137 T N -0.440 114.180 114.554 0.109 0.000 2.788 137 T HA -0.170 4.180 4.350 0.000 0.000 0.268 137 T C 1.730 176.455 174.700 0.041 0.000 1.044 137 T CA 1.587 63.722 62.100 0.058 0.000 1.139 137 T CB -0.086 68.802 68.868 0.034 0.000 0.867 137 T HN 0.442 nan 8.240 nan 0.000 0.454 138 E N 0.774 120.996 120.200 0.037 0.000 2.107 138 E HA 0.048 4.398 4.350 0.000 0.000 0.191 138 E C 2.126 178.738 176.600 0.021 0.000 0.982 138 E CA 0.982 57.397 56.400 0.025 0.000 0.809 138 E CB -0.324 29.387 29.700 0.019 0.000 0.756 138 E HN 0.421 nan 8.360 nan 0.000 0.459 139 L N 1.151 122.398 121.223 0.041 0.000 2.013 139 L HA -0.206 4.134 4.340 0.000 0.000 0.212 139 L C 2.190 179.057 176.870 -0.004 0.000 1.073 139 L CA 2.312 57.171 54.840 0.032 0.000 0.753 139 L CB -0.601 41.502 42.059 0.074 0.000 0.890 139 L HN 0.058 nan 8.230 nan 0.000 0.432 140 A N -1.086 121.731 122.820 -0.005 0.000 1.897 140 A HA -0.128 4.192 4.320 0.000 0.000 0.215 140 A C 2.182 179.706 177.584 -0.099 0.000 1.181 140 A CA 1.402 53.411 52.037 -0.046 0.000 0.620 140 A CB -0.603 18.381 19.000 -0.026 0.000 0.821 140 A HN 0.584 nan 8.150 nan 0.000 0.443 141 E N 0.302 120.462 120.200 -0.066 0.000 2.110 141 E HA -0.190 4.160 4.350 0.000 0.000 0.193 141 E C 1.684 178.220 176.600 -0.107 0.000 0.988 141 E CA 1.446 57.785 56.400 -0.102 0.000 0.804 141 E CB -0.400 29.315 29.700 0.025 0.000 0.745 141 E HN 0.769 nan 8.360 nan 0.000 0.458 142 N N 0.501 119.171 118.700 -0.050 0.000 2.309 142 N HA -0.073 4.668 4.740 0.000 0.000 0.182 142 N C 1.679 177.155 175.510 -0.056 0.000 1.018 142 N CA 0.325 53.354 53.050 -0.035 0.000 0.876 142 N CB -0.014 38.466 38.487 -0.012 0.000 0.972 142 N HN 0.056 nan 8.380 nan 0.000 0.434 143 L N 0.061 121.237 121.223 -0.079 0.000 2.622 143 L HA 0.079 4.419 4.340 0.000 0.000 0.233 143 L C 1.259 178.050 176.870 -0.132 0.000 1.156 143 L CA 0.109 54.899 54.840 -0.084 0.000 0.866 143 L CB -0.459 41.556 42.059 -0.073 0.000 0.980 143 L HN 0.285 nan 8.230 nan 0.000 0.448 144 G N 0.207 108.867 108.800 -0.233 0.000 2.155 144 G HA2 -0.327 3.633 3.960 0.000 0.000 0.257 144 G HA3 -0.327 3.633 3.960 0.000 0.000 0.257 144 G C 0.168 174.777 174.900 -0.485 0.000 0.983 144 G CA 0.483 45.358 45.100 -0.374 0.000 0.676 144 G HN 0.431 nan 8.290 nan 0.000 0.528 145 D N 0.015 120.195 120.400 -0.366 0.000 2.564 145 D HA 0.325 4.965 4.640 0.000 0.000 0.226 145 D C 1.561 177.749 176.300 -0.186 0.000 1.149 145 D CA -0.651 53.229 54.000 -0.200 0.000 0.994 145 D CB -0.210 40.528 40.800 -0.103 0.000 1.029 145 D HN 0.423 nan 8.370 nan 0.000 0.517 146 H N 1.624 120.702 119.070 0.014 0.000 2.423 146 H HA -0.041 4.516 4.556 0.000 0.000 0.297 146 H C 1.816 177.173 175.328 0.049 0.000 1.075 146 H CA 1.186 57.250 56.048 0.026 0.000 1.342 146 H CB 0.081 29.848 29.762 0.009 0.000 1.395 146 H HN 0.488 nan 8.280 nan 0.000 0.530 147 A N 0.840 123.742 122.820 0.136 0.000 1.873 147 A HA -0.201 4.119 4.320 0.000 0.000 0.218 147 A C 2.636 180.285 177.584 0.107 0.000 1.193 147 A CA 2.410 54.511 52.037 0.106 0.000 0.629 147 A CB -1.039 17.995 19.000 0.057 0.000 0.826 147 A HN 0.380 nan 8.150 nan 0.000 0.447 148 T N 0.163 114.748 114.554 0.051 0.000 2.746 148 T HA -0.006 4.345 4.350 0.000 0.000 0.267 148 T C 2.209 176.934 174.700 0.042 0.000 1.039 148 T CA 1.600 63.716 62.100 0.027 0.000 1.142 148 T CB -0.480 68.382 68.868 -0.009 0.000 0.866 148 T HN 0.625 nan 8.240 nan 0.000 0.444 149 A N 1.152 124.006 122.820 0.057 0.000 1.883 149 A HA -0.192 4.128 4.320 0.000 0.000 0.217 149 A C 2.011 179.649 177.584 0.089 0.000 1.186 149 A CA 2.350 54.427 52.037 0.068 0.000 0.624 149 A CB -1.000 18.052 19.000 0.085 0.000 0.822 149 A HN 0.702 nan 8.150 nan 0.000 0.444 150 H N -0.634 118.459 119.070 0.039 0.000 2.321 150 H HA -0.111 4.446 4.556 0.000 0.000 0.300 150 H C 2.001 177.337 175.328 0.013 0.000 1.087 150 H CA 2.190 58.255 56.048 0.029 0.000 1.319 150 H CB -0.296 29.486 29.762 0.033 0.000 1.379 150 H HN 0.435 nan 8.280 nan 0.000 0.501 151 M N -0.130 119.449 119.600 -0.035 0.000 2.149 151 M HA -0.154 4.326 4.480 0.000 0.000 0.261 151 M C 1.653 177.890 176.300 -0.106 0.000 1.064 151 M CA 1.717 56.958 55.300 -0.098 0.000 1.102 151 M CB -0.102 32.500 32.600 0.004 0.000 1.369 151 M HN 0.423 nan 8.290 nan 0.000 0.408 152 L N -0.170 121.021 121.223 -0.054 0.000 2.083 152 L HA -0.195 4.145 4.340 0.000 0.000 0.209 152 L C 2.658 179.494 176.870 -0.058 0.000 1.083 152 L CA 1.396 56.216 54.840 -0.034 0.000 0.752 152 L CB -0.599 41.467 42.059 0.012 0.000 0.899 152 L HN 0.332 nan 8.230 nan 0.000 0.433 153 R N -0.392 120.055 120.500 -0.087 0.000 2.075 153 R HA -0.111 4.230 4.340 0.000 0.000 0.232 153 R C 2.241 178.462 176.300 -0.133 0.000 1.126 153 R CA 0.922 56.967 56.100 -0.092 0.000 0.963 153 R CB -0.207 30.043 30.300 -0.083 0.000 0.858 153 R HN 0.326 nan 8.270 nan 0.000 0.435 154 E N -0.207 119.854 120.200 -0.232 0.000 2.130 154 E HA -0.165 4.185 4.350 0.000 0.000 0.196 154 E C 1.969 178.498 176.600 -0.119 0.000 0.998 154 E CA 1.641 57.918 56.400 -0.205 0.000 0.806 154 E CB -0.173 29.362 29.700 -0.275 0.000 0.738 154 E HN 0.522 nan 8.360 nan 0.000 0.459 155 G N 0.853 109.595 108.800 -0.098 0.000 2.459 155 G HA2 -0.114 3.847 3.960 0.000 0.000 0.213 155 G HA3 -0.114 3.847 3.960 0.000 0.000 0.213 155 G C 1.601 176.476 174.900 -0.041 0.000 1.155 155 G CA 0.185 45.246 45.100 -0.065 0.000 0.811 155 G HN 0.175 nan 8.290 nan 0.000 0.534 156 L N 0.976 122.175 121.223 -0.039 0.000 2.043 156 L HA -0.070 4.270 4.340 0.000 0.000 0.212 156 L C 2.395 179.247 176.870 -0.031 0.000 1.075 156 L CA 1.451 56.277 54.840 -0.022 0.000 0.752 156 L CB -0.376 41.669 42.059 -0.022 0.000 0.891 156 L HN 0.180 nan 8.230 nan 0.000 0.432 157 I N -0.247 120.294 120.570 -0.049 0.000 2.286 157 I HA -0.206 3.965 4.170 0.000 0.000 0.248 157 I C 2.236 178.318 176.117 -0.057 0.000 1.115 157 I CA 1.492 62.759 61.300 -0.055 0.000 1.392 157 I CB -0.846 37.119 38.000 -0.058 0.000 1.065 157 I HN 0.376 nan 8.210 nan 0.000 0.418 158 E N 0.045 120.215 120.200 -0.049 0.000 2.107 158 E HA -0.116 4.234 4.350 0.000 0.000 0.191 158 E C 2.193 178.775 176.600 -0.029 0.000 0.982 158 E CA 0.798 57.168 56.400 -0.049 0.000 0.809 158 E CB -0.457 29.218 29.700 -0.042 0.000 0.756 158 E HN 0.322 nan 8.360 nan 0.000 0.459 159 L N 1.528 122.764 121.223 0.021 0.000 2.093 159 L HA -0.112 4.229 4.340 0.000 0.000 0.208 159 L C 2.096 178.969 176.870 0.006 0.000 1.085 159 L CA 1.504 56.420 54.840 0.126 0.000 0.755 159 L CB -0.774 41.391 42.059 0.178 0.000 0.904 159 L HN 0.130 nan 8.230 nan 0.000 0.435 160 E N -0.848 119.335 120.200 -0.029 0.000 2.106 160 E HA -0.237 4.113 4.350 0.000 0.000 0.192 160 E C 1.674 178.202 176.600 -0.120 0.000 0.984 160 E CA 1.097 57.456 56.400 -0.067 0.000 0.806 160 E CB 0.003 29.669 29.700 -0.058 0.000 0.750 160 E HN 0.438 nan 8.360 nan 0.000 0.458 161 D N 1.139 121.454 120.400 -0.141 0.000 2.104 161 D HA -0.174 4.467 4.640 0.000 0.000 0.194 161 D C 1.513 177.608 176.300 -0.343 0.000 0.994 161 D CA 1.207 55.075 54.000 -0.220 0.000 0.830 161 D CB -0.019 40.643 40.800 -0.230 0.000 0.959 161 D HN 0.015 nan 8.370 nan 0.000 0.452 162 D N -0.182 120.055 120.400 -0.272 0.000 2.117 162 D HA -0.111 4.529 4.640 0.000 0.000 0.197 162 D C 1.988 178.062 176.300 -0.377 0.000 0.987 162 D CA 1.357 55.230 54.000 -0.212 0.000 0.829 162 D CB -0.484 40.194 40.800 -0.202 0.000 0.961 162 D HN 0.305 nan 8.370 nan 0.000 0.460 163 A N 0.672 123.076 122.820 -0.693 0.000 1.902 163 A HA -0.232 4.088 4.320 0.000 0.000 0.217 163 A C 2.091 179.572 177.584 -0.173 0.000 1.181 163 A CA 1.764 53.451 52.037 -0.584 0.000 0.623 163 A CB -0.962 17.831 19.000 -0.346 0.000 0.818 163 A HN 0.438 nan 8.150 nan 0.000 0.443 164 H N -1.883 117.061 119.070 -0.210 0.000 2.395 164 H HA -0.153 4.404 4.556 0.001 0.000 0.299 164 H C 2.005 177.246 175.328 -0.146 0.000 1.070 164 H CA 1.650 57.599 56.048 -0.164 0.000 1.356 164 H CB -0.126 29.526 29.762 -0.184 0.000 1.401 164 H HN 0.562 nan 8.280 nan 0.000 0.524 165 H N 0.768 119.563 119.070 -0.459 0.000 2.352 165 H HA -0.089 4.468 4.556 0.000 0.000 0.299 165 H C 2.597 177.618 175.328 -0.511 0.000 1.097 165 H CA 1.492 57.165 56.048 -0.625 0.000 1.311 165 H CB -0.275 29.210 29.762 -0.463 0.000 1.377 165 H HN 0.394 nan 8.280 nan 0.000 0.504 166 I N 0.192 120.710 120.570 -0.086 0.000 2.315 166 I HA -0.211 3.960 4.170 0.000 0.000 0.248 166 I C 2.501 178.641 176.117 0.038 0.000 1.117 166 I CA 1.115 62.463 61.300 0.080 0.000 1.404 166 I CB -0.172 37.928 38.000 0.166 0.000 1.071 166 I HN 0.319 nan 8.210 nan 0.000 0.419 167 E N 0.614 120.795 120.200 -0.031 0.000 2.058 167 E HA -0.275 4.075 4.350 0.000 0.000 0.194 167 E C 2.130 178.756 176.600 0.042 0.000 0.997 167 E CA 1.523 57.930 56.400 0.011 0.000 0.801 167 E CB -0.093 29.628 29.700 0.034 0.000 0.746 167 E HN 0.592 nan 8.360 nan 0.000 0.450 168 H N -1.680 117.212 119.070 -0.298 0.000 2.387 168 H HA -0.152 4.404 4.556 0.000 0.000 0.299 168 H C 1.912 177.092 175.328 -0.246 0.000 1.090 168 H CA 1.072 56.920 56.048 -0.333 0.000 1.332 168 H CB 0.064 29.506 29.762 -0.534 0.000 1.386 168 H HN 0.275 nan 8.280 nan 0.000 0.516 169 Y N 0.735 120.966 120.300 -0.114 0.000 2.256 169 Y HA -0.165 4.386 4.550 0.000 0.000 0.288 169 Y C 2.319 178.171 175.900 -0.079 0.000 1.155 169 Y CA 0.942 58.963 58.100 -0.132 0.000 1.203 169 Y CB -0.245 38.111 38.460 -0.173 0.000 0.980 169 Y HN 0.155 nan 8.280 nan 0.000 0.530 170 L N -0.745 120.544 121.223 0.110 0.000 2.558 170 L HA 0.013 4.353 4.340 0.000 0.000 0.225 170 L C 0.914 177.797 176.870 0.021 0.000 1.128 170 L CA 0.015 54.890 54.840 0.058 0.000 0.868 170 L CB -0.202 41.892 42.059 0.057 0.000 1.006 170 L HN -0.022 nan 8.230 nan 0.000 0.454 171 E N 1.644 121.840 120.200 -0.007 0.000 2.422 171 E HA -0.049 4.301 4.350 0.000 0.000 0.260 171 E C -0.255 176.321 176.600 -0.040 0.000 1.108 171 E CA 0.062 56.437 56.400 -0.042 0.000 0.943 171 E CB 0.648 30.276 29.700 -0.120 0.000 0.961 171 E HN 0.148 nan 8.360 nan 0.000 0.443 172 D N 1.687 122.064 120.400 -0.039 0.000 2.619 172 D HA 0.180 4.820 4.640 0.000 0.000 0.224 172 D C -0.475 175.801 176.300 -0.042 0.000 1.133 172 D CA -0.218 53.763 54.000 -0.031 0.000 1.017 172 D CB 0.042 40.830 40.800 -0.021 0.000 1.077 172 D HN 0.060 nan 8.370 nan 0.000 0.503 173 D N -0.304 120.067 120.400 -0.049 0.000 2.599 173 D HA 0.634 5.274 4.640 0.000 0.000 0.252 173 D C -1.444 174.831 176.300 -0.041 0.000 1.232 173 D CA -0.397 53.573 54.000 -0.051 0.000 0.819 173 D CB 2.309 43.063 40.800 -0.077 0.000 1.401 173 D HN 0.151 nan 8.370 nan 0.000 0.429 174 T N 0.471 115.005 114.554 -0.034 0.000 2.831 174 T HA 0.227 4.577 4.350 0.000 0.000 0.333 174 T C 0.293 174.980 174.700 -0.021 0.000 1.684 174 T CA -0.535 61.550 62.100 -0.024 0.000 1.049 174 T CB 0.359 69.220 68.868 -0.012 0.000 1.518 174 T HN 0.264 nan 8.240 nan 0.000 0.491 175 L N 2.024 123.238 121.223 -0.016 0.000 2.376 175 L HA 0.229 4.570 4.340 0.000 0.000 0.219 175 L C 1.103 177.968 176.870 -0.008 0.000 1.133 175 L CA 0.300 55.132 54.840 -0.013 0.000 0.816 175 L CB -0.013 42.040 42.059 -0.010 0.000 0.933 175 L HN 0.444 nan 8.230 nan 0.000 0.449 176 V N 0.610 120.520 119.914 -0.005 0.000 2.655 176 V HA 0.047 4.168 4.120 0.000 0.000 0.300 176 V C 0.646 176.738 176.094 -0.004 0.000 1.044 176 V CA 0.156 62.454 62.300 -0.002 0.000 1.095 176 V CB 0.932 32.755 31.823 0.001 0.000 0.952 176 V HN 0.398 nan 8.190 nan 0.000 0.485 177 T N 1.689 116.241 114.554 -0.003 0.000 2.932 177 T HA 0.373 4.723 4.350 0.000 0.000 0.289 177 T C 0.494 175.193 174.700 -0.002 0.000 1.039 177 T CA -0.678 61.419 62.100 -0.003 0.000 1.024 177 T CB 1.856 70.721 68.868 -0.004 0.000 1.090 177 T HN 0.339 nan 8.240 nan 0.000 0.496 178 Q N 1.596 121.395 119.800 -0.002 0.000 2.045 178 Q HA 0.017 4.357 4.340 0.000 0.000 0.206 178 Q C 2.398 178.398 176.000 -0.001 0.000 0.991 178 Q CA 2.669 58.471 55.803 -0.001 0.000 0.851 178 Q CB -1.371 27.366 28.738 -0.002 0.000 0.911 178 Q HN 1.031 nan 8.270 nan 0.000 0.418 179 G N 0.083 108.882 108.800 -0.001 0.000 2.732 179 G HA2 -0.351 3.609 3.960 0.000 0.000 0.222 179 G HA3 -0.351 3.609 3.960 0.000 0.000 0.222 179 G C 1.347 176.247 174.900 -0.000 0.000 1.203 179 G CA 2.036 47.135 45.100 -0.001 0.000 0.780 179 G HN 0.589 nan 8.290 nan 0.000 0.621 180 A N -0.631 122.189 122.820 0.000 0.000 2.206 180 A HA 0.460 4.781 4.320 0.000 0.000 0.211 180 A C 1.229 178.814 177.584 0.002 0.000 1.158 180 A CA 0.222 52.260 52.037 0.001 0.000 0.761 180 A CB -0.101 18.900 19.000 0.002 0.000 0.801 180 A HN 0.308 nan 8.150 nan 0.000 0.473 181 L N 0.000 121.224 121.223 0.001 0.000 2.949 181 L HA 0.000 4.340 4.340 0.000 0.000 0.249 181 L CA 0.000 54.841 54.840 0.002 0.000 0.813 181 L CB 0.000 42.060 42.059 0.001 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502