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 2br8_1_E DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRER 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.982 176.000 -0.030 0.000 1.003 1 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 1 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 2 A N 3.482 126.286 122.820 -0.027 0.000 1.969 2 A HA -0.123 4.197 4.320 0.000 0.000 0.218 2 A C 1.127 178.686 177.584 -0.043 0.000 1.169 2 A CA 1.655 53.671 52.037 -0.034 0.000 0.635 2 A CB -0.370 18.613 19.000 -0.029 0.000 0.810 2 A HN 0.805 nan 8.150 nan 0.000 0.445 3 N N -0.083 118.596 118.700 -0.034 0.000 2.142 3 N HA -0.142 4.599 4.740 0.000 0.000 0.186 3 N C 1.668 177.144 175.510 -0.057 0.000 1.023 3 N CA 1.534 54.571 53.050 -0.022 0.000 0.852 3 N CB -0.450 38.041 38.487 0.005 0.000 0.998 3 N HN 0.436 nan 8.380 nan 0.000 0.424 4 L N 1.442 122.604 121.223 -0.101 0.000 1.994 4 L HA -0.018 4.322 4.340 0.000 0.000 0.208 4 L C 2.270 178.980 176.870 -0.266 0.000 1.071 4 L CA 1.434 56.147 54.840 -0.212 0.000 0.745 4 L CB -0.784 41.182 42.059 -0.154 0.000 0.892 4 L HN 0.046 nan 8.230 nan 0.000 0.431 5 M N -0.447 119.055 119.600 -0.164 0.000 2.144 5 M HA -0.244 4.236 4.480 0.000 0.000 0.260 5 M C 2.240 178.452 176.300 -0.145 0.000 1.067 5 M CA 2.308 57.523 55.300 -0.140 0.000 1.095 5 M CB -0.349 32.203 32.600 -0.080 0.000 1.365 5 M HN 0.392 nan 8.290 nan 0.000 0.406 6 R N 0.045 120.473 120.500 -0.119 0.000 2.200 6 R HA -0.055 4.285 4.340 0.000 0.000 0.208 6 R C 1.940 178.175 176.300 -0.109 0.000 1.033 6 R CA 0.821 56.872 56.100 -0.081 0.000 1.000 6 R CB -0.490 29.789 30.300 -0.036 0.000 0.906 6 R HN 0.308 nan 8.270 nan 0.000 0.462 7 L N 1.552 122.633 121.223 -0.236 0.000 2.044 7 L HA 0.018 4.358 4.340 0.000 0.000 0.205 7 L C 1.818 178.252 176.870 -0.727 0.000 1.075 7 L CA 1.738 56.240 54.840 -0.563 0.000 0.747 7 L CB -0.242 41.242 42.059 -0.958 0.000 0.903 7 L HN 0.035 nan 8.230 nan 0.000 0.435 8 K N -1.013 118.940 120.400 -0.746 0.000 2.147 8 K HA -0.131 4.189 4.320 0.000 0.000 0.205 8 K C 2.307 178.689 176.600 -0.364 0.000 1.049 8 K CA 1.357 57.229 56.287 -0.691 0.000 0.936 8 K CB -0.242 32.023 32.500 -0.391 0.000 0.722 8 K HN 0.341 nan 8.250 nan 0.000 0.446 9 S N 0.927 116.487 115.700 -0.234 0.000 2.377 9 S HA -0.115 4.355 4.470 0.000 0.000 0.223 9 S C 1.390 175.921 174.600 -0.115 0.000 1.030 9 S CA 1.087 59.225 58.200 -0.105 0.000 0.970 9 S CB -0.104 63.055 63.200 -0.068 0.000 0.830 9 S HN 0.194 nan 8.310 nan 0.000 0.473 10 D N 1.188 121.491 120.400 -0.162 0.000 2.123 10 D HA -0.088 4.552 4.640 0.000 0.000 0.196 10 D C 1.682 177.907 176.300 -0.126 0.000 0.992 10 D CA 1.296 55.235 54.000 -0.102 0.000 0.833 10 D CB -0.135 40.646 40.800 -0.032 0.000 0.954 10 D HN 0.486 nan 8.370 nan 0.000 0.455 11 L N -3.075 117.976 121.223 -0.286 0.000 2.515 11 L HA 0.271 4.611 4.340 0.000 0.000 0.223 11 L C 1.834 178.657 176.870 -0.079 0.000 1.079 11 L CA 0.555 55.257 54.840 -0.230 0.000 0.857 11 L CB -0.885 40.997 42.059 -0.296 0.000 1.050 11 L HN -0.114 nan 8.230 nan 0.000 0.476 12 F N 0.444 120.401 119.950 0.011 0.000 2.698 12 F HA 0.175 4.702 4.527 0.000 0.000 0.295 12 F C 1.069 176.884 175.800 0.024 0.000 1.124 12 F CA 0.068 58.086 58.000 0.031 0.000 1.426 12 F CB -0.084 38.929 39.000 0.022 0.000 1.120 12 F HN 0.144 nan 8.300 nan 0.000 0.583 13 N N -0.043 118.746 118.700 0.148 0.000 2.273 13 N HA 0.067 4.807 4.740 0.000 0.000 0.231 13 N C 0.051 175.599 175.510 0.065 0.000 1.134 13 N CA -0.286 52.819 53.050 0.093 0.000 0.856 13 N CB 0.375 38.897 38.487 0.058 0.000 1.068 13 N HN -0.065 nan 8.380 nan 0.000 0.510 14 R N 0.276 120.820 120.500 0.073 0.000 2.428 14 R HA 0.383 4.723 4.340 0.000 0.000 0.294 14 R C 0.850 177.196 176.300 0.078 0.000 1.000 14 R CA -0.131 56.006 56.100 0.062 0.000 0.960 14 R CB 0.444 30.776 30.300 0.053 0.000 1.076 14 R HN -0.091 nan 8.270 nan 0.000 0.475 15 S N 3.065 118.802 115.700 0.063 0.000 2.412 15 S HA -0.226 4.244 4.470 0.000 0.000 0.311 15 S C -1.209 173.436 174.600 0.074 0.000 1.182 15 S CA 2.031 60.267 58.200 0.061 0.000 1.365 15 S CB -1.595 61.635 63.200 0.051 0.000 1.295 15 S HN 0.834 nan 8.310 nan 0.000 0.463 16 P HA 0.640 nan 4.420 nan 0.000 0.292 16 P C -0.653 176.726 177.300 0.131 0.000 1.304 16 P CA -0.847 62.309 63.100 0.094 0.000 0.848 16 P CB 0.895 32.644 31.700 0.081 0.000 1.260 17 M N -0.618 119.065 119.600 0.139 0.000 2.777 17 M HA 0.360 4.840 4.480 0.000 0.000 0.307 17 M C -0.966 175.455 176.300 0.201 0.000 1.228 17 M CA -1.188 54.230 55.300 0.195 0.000 0.871 17 M CB 1.594 34.312 32.600 0.196 0.000 1.721 17 M HN 0.326 nan 8.290 nan 0.000 0.487 18 Y N 3.929 124.294 120.300 0.107 0.000 2.569 18 Y HA 0.207 4.757 4.550 0.000 0.000 0.332 18 Y C -1.681 174.202 175.900 -0.030 0.000 1.120 18 Y CA -1.388 56.712 58.100 -0.001 0.000 1.416 18 Y CB 0.376 38.798 38.460 -0.063 0.000 1.210 18 Y HN 0.403 nan 8.280 nan 0.000 0.528 19 P HA 0.154 nan 4.420 nan 0.000 0.242 19 P C 0.264 177.243 177.300 -0.535 0.000 1.197 19 P CA 1.185 64.065 63.100 -0.366 0.000 0.765 19 P CB -0.140 31.409 31.700 -0.251 0.000 0.936 20 G N 1.146 109.140 108.800 -1.344 0.000 2.707 20 G HA2 -0.101 3.860 3.960 0.000 0.000 0.686 20 G HA3 -0.101 3.860 3.960 0.000 0.000 0.686 20 G C -3.165 171.180 174.900 -0.924 0.000 1.315 20 G CA -0.786 43.658 45.100 -1.094 0.000 0.832 20 G HN 0.082 nan 8.290 nan 0.000 0.573 21 P HA 0.467 nan 4.420 nan 0.000 0.277 21 P C 0.354 177.538 177.300 -0.193 0.000 1.240 21 P CA 0.411 63.299 63.100 -0.354 0.000 0.798 21 P CB 1.310 32.775 31.700 -0.392 0.000 0.979 22 T N -2.157 112.346 114.554 -0.084 0.000 2.883 22 T HA 0.351 4.701 4.350 0.000 0.000 0.284 22 T C 1.112 175.821 174.700 0.015 0.000 1.041 22 T CA -0.805 61.298 62.100 0.004 0.000 1.007 22 T CB 1.507 70.372 68.868 -0.004 0.000 1.220 22 T HN 0.243 nan 8.240 nan 0.000 0.552 23 K N -0.052 120.370 120.400 0.037 0.000 2.097 23 K HA -0.113 4.208 4.320 0.000 0.000 0.205 23 K C 1.351 177.933 176.600 -0.030 0.000 1.050 23 K CA 1.502 57.800 56.287 0.018 0.000 0.938 23 K CB -0.204 32.309 32.500 0.021 0.000 0.718 23 K HN 0.542 nan 8.250 nan 0.000 0.442 24 D N 0.374 120.760 120.400 -0.024 0.000 2.234 24 D HA -0.109 4.531 4.640 0.000 0.000 0.205 24 D C 0.151 176.437 176.300 -0.023 0.000 0.962 24 D CA 0.997 54.978 54.000 -0.031 0.000 0.855 24 D CB 0.112 40.900 40.800 -0.022 0.000 0.951 24 D HN 0.145 nan 8.370 nan 0.000 0.500 25 D N 0.723 121.113 120.400 -0.017 0.000 2.683 25 D HA 0.155 4.795 4.640 0.000 0.000 0.309 25 D C -2.443 173.847 176.300 -0.017 0.000 1.238 25 D CA -2.139 51.856 54.000 -0.009 0.000 0.936 25 D CB 1.061 41.866 40.800 0.009 0.000 1.001 25 D HN -0.039 nan 8.370 nan 0.000 0.505 26 P HA 0.284 nan 4.420 nan 0.000 0.275 26 P C -0.903 176.387 177.300 -0.017 0.000 1.266 26 P CA -0.752 62.340 63.100 -0.014 0.000 0.793 26 P CB 1.416 33.120 31.700 0.007 0.000 1.074 27 L N -0.131 121.084 121.223 -0.012 0.000 2.445 27 L HA 0.453 4.793 4.340 0.000 0.000 0.262 27 L C -0.859 176.041 176.870 0.050 0.000 0.974 27 L CA -0.086 54.758 54.840 0.006 0.000 0.822 27 L CB 2.079 44.113 42.059 -0.042 0.000 1.339 27 L HN 0.270 nan 8.230 nan 0.000 0.409 28 T N 3.444 118.048 114.554 0.082 0.000 2.758 28 T HA 0.626 4.977 4.350 0.000 0.000 0.285 28 T C -0.639 174.158 174.700 0.162 0.000 0.981 28 T CA -0.375 61.784 62.100 0.099 0.000 0.965 28 T CB 1.226 70.138 68.868 0.073 0.000 0.927 28 T HN 0.307 nan 8.240 nan 0.000 0.448 29 V N 4.052 124.060 119.914 0.156 0.000 2.398 29 V HA 0.452 4.572 4.120 0.000 0.000 0.286 29 V C 0.387 176.561 176.094 0.133 0.000 1.026 29 V CA -0.649 61.774 62.300 0.204 0.000 0.868 29 V CB 1.717 33.639 31.823 0.165 0.000 0.982 29 V HN 0.931 nan 8.190 nan 0.000 0.443 30 T N 6.333 120.966 114.554 0.132 0.000 2.794 30 T HA 0.646 4.996 4.350 0.000 0.000 0.280 30 T C -0.711 173.992 174.700 0.005 0.000 0.987 30 T CA -0.266 61.866 62.100 0.053 0.000 0.993 30 T CB 1.336 70.224 68.868 0.033 0.000 0.939 30 T HN 0.376 nan 8.240 nan 0.000 0.449 31 L N 2.827 124.009 121.223 -0.067 0.000 2.365 31 L HA 0.871 5.211 4.340 0.000 0.000 0.273 31 L C -0.198 176.497 176.870 -0.292 0.000 1.000 31 L CA -0.008 54.703 54.840 -0.216 0.000 0.819 31 L CB 1.679 43.600 42.059 -0.231 0.000 1.284 31 L HN 0.793 nan 8.230 nan 0.000 0.418 32 G N 3.288 111.807 108.800 -0.469 0.000 2.753 32 G HA2 0.573 4.533 3.960 0.000 0.000 0.297 32 G HA3 0.573 4.533 3.960 0.000 0.000 0.297 32 G C -1.863 172.713 174.900 -0.541 0.000 1.430 32 G CA -0.376 44.501 45.100 -0.371 0.000 1.040 32 G HN 0.310 nan 8.290 nan 0.000 0.530 33 F N 0.605 120.474 119.950 -0.136 0.000 2.480 33 F HA 0.612 5.139 4.527 0.000 0.000 0.329 33 F C 0.625 176.392 175.800 -0.055 0.000 1.091 33 F CA -0.657 57.260 58.000 -0.139 0.000 0.972 33 F CB 2.913 41.728 39.000 -0.309 0.000 1.150 33 F HN 0.223 nan 8.300 nan 0.000 0.467 34 T N 4.338 119.004 114.554 0.187 0.000 2.772 34 T HA 0.396 4.746 4.350 0.000 0.000 0.288 34 T C -0.957 173.781 174.700 0.062 0.000 0.994 34 T CA -0.402 61.757 62.100 0.097 0.000 0.951 34 T CB 0.814 69.736 68.868 0.090 0.000 0.933 34 T HN 0.339 nan 8.240 nan 0.000 0.447 35 L N 4.098 125.368 121.223 0.079 0.000 2.265 35 L HA 0.384 4.724 4.340 0.000 0.000 0.288 35 L C 1.099 178.063 176.870 0.156 0.000 1.058 35 L CA 0.338 55.259 54.840 0.134 0.000 0.809 35 L CB 0.905 43.046 42.059 0.137 0.000 1.179 35 L HN 0.637 nan 8.230 nan 0.000 0.429 36 Q N 1.897 121.706 119.800 0.016 0.000 2.259 36 Q HA 0.178 4.518 4.340 0.000 0.000 0.201 36 Q C -0.457 175.374 176.000 -0.282 0.000 0.938 36 Q CA 0.503 56.226 55.803 -0.133 0.000 0.872 36 Q CB 0.710 29.299 28.738 -0.248 0.000 0.971 36 Q HN 0.725 nan 8.270 nan 0.000 0.494 37 D N -1.386 118.932 120.400 -0.137 0.000 2.722 37 D HA 0.248 4.888 4.640 0.000 0.000 0.231 37 D C -1.705 174.645 176.300 0.083 0.000 1.218 37 D CA -0.422 53.454 54.000 -0.207 0.000 0.753 37 D CB 1.338 42.037 40.800 -0.167 0.000 1.471 37 D HN -0.077 nan 8.370 nan 0.000 0.455 38 I N 3.343 124.013 120.570 0.167 0.000 2.291 38 I HA 0.175 4.345 4.170 0.000 0.000 0.290 38 I C 1.320 177.527 176.117 0.150 0.000 1.050 38 I CA -0.506 60.834 61.300 0.067 0.000 1.245 38 I CB 1.350 39.248 38.000 -0.171 0.000 1.405 38 I HN 0.269 nan 8.210 nan 0.000 0.478 39 V N 4.643 124.612 119.914 0.092 0.000 2.379 39 V HA 0.001 4.121 4.120 0.000 0.000 0.243 39 V C 0.795 176.979 176.094 0.150 0.000 1.035 39 V CA 1.068 63.433 62.300 0.108 0.000 1.035 39 V CB -0.417 31.434 31.823 0.047 0.000 0.673 39 V HN 0.681 nan 8.190 nan 0.000 0.457 40 K N -0.093 120.361 120.400 0.091 0.000 2.464 40 K HA 0.644 4.964 4.320 0.000 0.000 0.253 40 K C -1.942 174.661 176.600 0.005 0.000 0.933 40 K CA -0.440 55.900 56.287 0.087 0.000 0.801 40 K CB 2.663 35.194 32.500 0.053 0.000 1.271 40 K HN -0.038 nan 8.250 nan 0.000 0.430 41 V N 3.099 123.032 119.914 0.032 0.000 2.483 41 V HA 0.308 4.428 4.120 0.000 0.000 0.297 41 V C -1.302 174.804 176.094 0.020 0.000 1.027 41 V CA -0.754 61.527 62.300 -0.032 0.000 0.855 41 V CB 1.733 33.497 31.823 -0.099 0.000 0.995 41 V HN 0.802 nan 8.190 nan 0.000 0.424 42 D N 2.477 122.869 120.400 -0.014 0.000 2.481 42 D HA 0.341 4.981 4.640 0.000 0.000 0.246 42 D C 0.893 177.183 176.300 -0.016 0.000 1.109 42 D CA -0.129 53.868 54.000 -0.005 0.000 0.845 42 D CB 2.320 43.111 40.800 -0.015 0.000 1.160 42 D HN 0.519 nan 8.370 nan 0.000 0.534 43 S N 1.209 116.909 115.700 -0.001 0.000 2.486 43 S HA -0.085 4.385 4.470 0.000 0.000 0.220 43 S C 1.756 176.349 174.600 -0.011 0.000 1.011 43 S CA 0.600 58.796 58.200 -0.008 0.000 0.921 43 S CB -0.028 63.175 63.200 0.004 0.000 0.785 43 S HN 0.379 nan 8.310 nan 0.000 0.517 44 S N 2.073 117.769 115.700 -0.007 0.000 2.395 44 S HA 0.024 4.494 4.470 0.000 0.000 0.225 44 S C 1.165 175.757 174.600 -0.013 0.000 1.027 44 S CA 0.615 58.811 58.200 -0.007 0.000 0.965 44 S CB -1.046 62.153 63.200 -0.002 0.000 0.812 44 S HN 0.714 nan 8.310 nan 0.000 0.482 45 T N -0.034 114.509 114.554 -0.018 0.000 2.936 45 T HA 0.458 4.808 4.350 0.000 0.000 0.282 45 T C -0.491 174.186 174.700 -0.039 0.000 1.003 45 T CA -1.014 61.071 62.100 -0.025 0.000 1.005 45 T CB 0.830 69.683 68.868 -0.025 0.000 1.097 45 T HN 0.244 nan 8.240 nan 0.000 0.532 46 N N 1.107 119.776 118.700 -0.051 0.000 3.228 46 N HA 0.239 4.979 4.740 0.000 0.000 0.289 46 N C -0.932 174.501 175.510 -0.127 0.000 1.419 46 N CA -0.273 52.731 53.050 -0.077 0.000 1.088 46 N CB 0.475 38.922 38.487 -0.067 0.000 1.357 46 N HN 0.575 nan 8.380 nan 0.000 0.504 47 E N 0.486 120.608 120.200 -0.130 0.000 2.238 47 E HA 0.532 4.882 4.350 0.000 0.000 0.267 47 E C -1.005 175.472 176.600 -0.206 0.000 0.887 47 E CA -0.823 55.469 56.400 -0.180 0.000 0.769 47 E CB 2.821 32.464 29.700 -0.097 0.000 1.187 47 E HN -0.048 nan 8.360 nan 0.000 0.416 48 V N 2.192 121.909 119.914 -0.329 0.000 2.789 48 V HA 0.318 4.438 4.120 0.000 0.000 0.311 48 V C -1.248 174.794 176.094 -0.086 0.000 1.073 48 V CA -0.943 61.208 62.300 -0.248 0.000 0.921 48 V CB 2.302 33.923 31.823 -0.337 0.000 1.009 48 V HN 0.641 nan 8.190 nan 0.000 0.426 49 D N 3.858 124.257 120.400 -0.001 0.000 2.308 49 D HA 0.648 5.288 4.640 0.000 0.000 0.242 49 D C -0.681 175.683 176.300 0.107 0.000 1.059 49 D CA -0.100 53.951 54.000 0.086 0.000 0.830 49 D CB 1.959 42.789 40.800 0.049 0.000 1.161 49 D HN 0.282 nan 8.370 nan 0.000 0.494 50 L N 1.204 122.539 121.223 0.187 0.000 2.334 50 L HA 0.597 4.938 4.340 0.000 0.000 0.276 50 L C -0.428 176.522 176.870 0.133 0.000 1.014 50 L CA -1.228 53.730 54.840 0.196 0.000 0.815 50 L CB 1.989 44.236 42.059 0.313 0.000 1.268 50 L HN -0.021 nan 8.230 nan 0.000 0.428 51 V N 3.139 123.099 119.914 0.075 0.000 2.417 51 V HA 0.516 4.636 4.120 0.000 0.000 0.291 51 V C -0.862 175.241 176.094 0.016 0.000 1.024 51 V CA -0.475 61.797 62.300 -0.047 0.000 0.861 51 V CB 1.204 32.984 31.823 -0.072 0.000 0.985 51 V HN 0.679 nan 8.190 nan 0.000 0.436 52 Y N 3.395 123.683 120.300 -0.021 0.000 2.670 52 Y HA 0.791 5.341 4.550 0.000 0.000 0.334 52 Y C -1.808 174.127 175.900 0.058 0.000 1.185 52 Y CA -1.897 56.168 58.100 -0.058 0.000 1.053 52 Y CB 1.137 39.619 38.460 0.037 0.000 1.298 52 Y HN 0.408 nan 8.280 nan 0.000 0.459 53 Y N 0.730 121.186 120.300 0.260 0.000 2.342 53 Y HA 0.500 5.050 4.550 0.000 0.000 0.334 53 Y C -0.126 175.892 175.900 0.197 0.000 1.067 53 Y CA -1.913 56.266 58.100 0.132 0.000 1.128 53 Y CB 1.701 40.183 38.460 0.036 0.000 1.200 53 Y HN 0.728 nan 8.280 nan 0.000 0.464 54 E N 2.875 123.198 120.200 0.204 0.000 2.141 54 E HA 0.194 4.544 4.350 0.000 0.000 0.259 54 E C -1.133 175.312 176.600 -0.258 0.000 0.883 54 E CA -0.633 55.706 56.400 -0.103 0.000 0.744 54 E CB 0.861 30.553 29.700 -0.014 0.000 1.150 54 E HN 0.728 nan 8.360 nan 0.000 0.420 55 Q N 3.753 123.381 119.800 -0.287 0.000 2.279 55 Q HA 0.182 4.522 4.340 0.000 0.000 0.256 55 Q C -0.983 174.907 176.000 -0.183 0.000 0.937 55 Q CA -0.132 55.550 55.803 -0.201 0.000 0.933 55 Q CB 1.044 29.702 28.738 -0.134 0.000 1.189 55 Q HN 0.549 nan 8.270 nan 0.000 0.417 56 Q N 3.390 123.174 119.800 -0.026 0.000 2.356 56 Q HA 0.512 4.852 4.340 0.000 0.000 0.270 56 Q C -1.283 174.891 176.000 0.291 0.000 1.058 56 Q CA -0.725 55.194 55.803 0.192 0.000 0.802 56 Q CB 2.390 31.365 28.738 0.395 0.000 1.303 56 Q HN 0.661 nan 8.270 nan 0.000 0.444 57 R N 0.859 121.540 120.500 0.301 0.000 2.740 57 R HA 0.784 5.124 4.340 0.000 0.000 0.273 57 R C -1.552 174.972 176.300 0.372 0.000 0.998 57 R CA -0.760 55.408 56.100 0.113 0.000 0.900 57 R CB 1.609 31.870 30.300 -0.066 0.000 1.223 57 R HN 0.719 nan 8.270 nan 0.000 0.466 58 W N 0.196 121.518 121.300 0.037 0.000 2.803 58 W HA 0.614 5.275 4.660 0.000 0.000 0.424 58 W C -1.959 174.551 176.519 -0.015 0.000 1.092 58 W CA -1.099 56.268 57.345 0.036 0.000 1.184 58 W CB 1.144 30.678 29.460 0.123 0.000 1.470 58 W HN 0.692 nan 8.180 nan 0.000 0.598 59 K N 1.517 122.012 120.400 0.158 0.000 2.581 59 K HA 0.554 4.874 4.320 0.000 0.000 0.249 59 K C -2.005 174.584 176.600 -0.019 0.000 0.966 59 K CA -0.570 55.700 56.287 -0.028 0.000 0.811 59 K CB 1.469 33.932 32.500 -0.062 0.000 1.223 59 K HN 0.666 nan 8.250 nan 0.000 0.438 60 L N 4.472 125.640 121.223 -0.091 0.000 2.325 60 L HA 0.345 4.685 4.340 0.000 0.000 0.281 60 L C 1.199 177.982 176.870 -0.145 0.000 1.004 60 L CA -0.932 53.788 54.840 -0.199 0.000 0.823 60 L CB 1.569 43.422 42.059 -0.343 0.000 1.236 60 L HN 0.719 nan 8.230 nan 0.000 0.415 61 N N 1.073 119.699 118.700 -0.124 0.000 2.132 61 N HA -0.187 4.554 4.740 0.000 0.000 0.191 61 N C 1.549 177.036 175.510 -0.039 0.000 1.015 61 N CA 1.885 54.893 53.050 -0.071 0.000 0.864 61 N CB 0.082 38.544 38.487 -0.043 0.000 1.006 61 N HN 0.711 nan 8.380 nan 0.000 0.430 62 S N 0.358 116.028 115.700 -0.049 0.000 2.555 62 S HA 0.041 4.511 4.470 0.000 0.000 0.230 62 S C 1.534 176.165 174.600 0.052 0.000 0.978 62 S CA 0.398 58.607 58.200 0.015 0.000 0.934 62 S CB -0.129 63.095 63.200 0.039 0.000 0.766 62 S HN 0.253 nan 8.310 nan 0.000 0.533 63 L N 0.579 121.823 121.223 0.036 0.000 2.872 63 L HA 0.426 4.766 4.340 0.000 0.000 0.245 63 L C 0.163 177.128 176.870 0.159 0.000 1.211 63 L CA -0.151 54.761 54.840 0.121 0.000 1.013 63 L CB -0.166 41.958 42.059 0.108 0.000 1.326 63 L HN 0.237 nan 8.230 nan 0.000 0.525 64 M N 0.342 119.997 119.600 0.092 0.000 2.342 64 M HA 0.367 4.848 4.480 0.000 0.000 0.332 64 M C -0.807 175.632 176.300 0.231 0.000 1.166 64 M CA -0.249 55.067 55.300 0.026 0.000 1.086 64 M CB 1.325 33.900 32.600 -0.042 0.000 1.541 64 M HN 0.159 nan 8.290 nan 0.000 0.462 65 W N 0.374 121.691 121.300 0.028 0.000 3.074 65 W HA 0.498 5.158 4.660 0.000 0.000 0.332 65 W C -1.819 174.770 176.519 0.117 0.000 1.253 65 W CA -0.911 56.461 57.345 0.046 0.000 1.180 65 W CB 0.488 29.882 29.460 -0.110 0.000 1.445 65 W HN 0.401 nan 8.180 nan 0.000 0.573 66 D N 2.388 123.004 120.400 0.360 0.000 2.313 66 D HA 0.274 4.915 4.640 0.000 0.000 0.239 66 D C -1.480 175.054 176.300 0.391 0.000 1.142 66 D CA -2.120 52.014 54.000 0.223 0.000 0.847 66 D CB 2.015 42.922 40.800 0.178 0.000 1.082 66 D HN 0.051 nan 8.370 nan 0.000 0.480 67 P HA -0.141 nan 4.420 nan 0.000 0.217 67 P C 0.764 178.203 177.300 0.233 0.000 1.151 67 P CA 1.248 64.497 63.100 0.249 0.000 0.849 67 P CB 0.247 31.895 31.700 -0.087 0.000 0.787 68 N N -0.598 118.180 118.700 0.130 0.000 2.149 68 N HA -0.167 4.573 4.740 0.000 0.000 0.188 68 N C 1.159 176.707 175.510 0.062 0.000 1.019 68 N CA 0.731 53.827 53.050 0.076 0.000 0.857 68 N CB -0.337 38.172 38.487 0.038 0.000 0.997 68 N HN 0.195 nan 8.380 nan 0.000 0.426 69 E N -0.531 119.722 120.200 0.088 0.000 2.463 69 E HA 0.018 4.368 4.350 0.000 0.000 0.191 69 E C -0.643 175.727 176.600 -0.383 0.000 1.083 69 E CA 0.368 56.702 56.400 -0.111 0.000 0.872 69 E CB 0.192 29.821 29.700 -0.118 0.000 0.966 69 E HN 0.457 nan 8.360 nan 0.000 0.491 70 Y N -1.170 119.154 120.300 0.040 0.000 2.720 70 Y HA 0.295 4.845 4.550 0.000 0.000 0.264 70 Y C 0.968 176.870 175.900 0.002 0.000 0.989 70 Y CA -0.448 57.643 58.100 -0.014 0.000 1.100 70 Y CB 1.074 39.484 38.460 -0.083 0.000 1.196 70 Y HN 0.028 nan 8.280 nan 0.000 0.631 71 G N 1.320 110.170 108.800 0.083 0.000 2.305 71 G HA2 -0.413 3.547 3.960 0.000 0.000 0.287 71 G HA3 -0.413 3.547 3.960 0.000 0.000 0.287 71 G C 0.412 175.360 174.900 0.080 0.000 1.036 71 G CA 0.826 45.962 45.100 0.059 0.000 0.887 71 G HN 0.827 nan 8.290 nan 0.000 0.505 72 N N -2.289 116.473 118.700 0.103 0.000 2.800 72 N HA -0.182 4.558 4.740 0.000 0.000 0.250 72 N C 0.465 176.046 175.510 0.119 0.000 1.078 72 N CA 0.704 53.804 53.050 0.084 0.000 0.804 72 N CB -0.899 37.613 38.487 0.042 0.000 1.135 72 N HN 0.687 nan 8.380 nan 0.000 0.565 73 I N 1.114 121.805 120.570 0.202 0.000 2.471 73 I HA 0.008 4.178 4.170 0.000 0.000 0.286 73 I C 1.913 178.289 176.117 0.433 0.000 1.079 73 I CA 0.462 61.921 61.300 0.265 0.000 1.398 73 I CB 0.922 39.047 38.000 0.209 0.000 1.403 73 I HN 0.214 nan 8.210 nan 0.000 0.530 74 T N 0.667 115.410 114.554 0.315 0.000 3.015 74 T HA 0.191 4.541 4.350 0.000 0.000 0.250 74 T C 0.012 174.949 174.700 0.395 0.000 1.057 74 T CA 0.226 62.464 62.100 0.230 0.000 1.066 74 T CB -0.083 68.841 68.868 0.093 0.000 0.959 74 T HN 0.762 nan 8.240 nan 0.000 0.488 75 D N 0.083 120.779 120.400 0.493 0.000 2.710 75 D HA 0.531 5.171 4.640 0.000 0.000 0.276 75 D C -1.062 175.485 176.300 0.412 0.000 1.267 75 D CA -1.095 53.147 54.000 0.403 0.000 0.772 75 D CB 0.641 41.518 40.800 0.128 0.000 1.299 75 D HN 0.310 nan 8.370 nan 0.000 0.421 76 F N -3.127 116.932 119.950 0.182 0.000 2.719 76 F HA 0.679 5.206 4.527 0.000 0.000 0.309 76 F C -1.292 174.550 175.800 0.070 0.000 1.138 76 F CA -1.309 56.740 58.000 0.082 0.000 0.943 76 F CB 1.200 40.205 39.000 0.009 0.000 1.304 76 F HN 0.220 nan 8.300 nan 0.000 0.445 77 R N 1.344 122.002 120.500 0.263 0.000 2.410 77 R HA 0.709 5.049 4.340 0.000 0.000 0.288 77 R C -0.617 175.856 176.300 0.288 0.000 1.051 77 R CA -0.496 55.703 56.100 0.165 0.000 1.021 77 R CB 1.265 31.629 30.300 0.108 0.000 1.032 77 R HN 0.941 nan 8.270 nan 0.000 0.481 78 T N -0.549 114.112 114.554 0.178 0.000 2.889 78 T HA 0.153 4.503 4.350 0.000 0.000 0.315 78 T C -0.775 173.945 174.700 0.034 0.000 1.291 78 T CA -0.427 61.779 62.100 0.177 0.000 1.028 78 T CB 1.502 70.587 68.868 0.362 0.000 1.235 78 T HN 0.515 nan 8.240 nan 0.000 0.491 79 S N 1.678 117.375 115.700 -0.005 0.000 2.552 79 S HA 0.354 4.824 4.470 0.000 0.000 0.289 79 S C 1.629 176.160 174.600 -0.116 0.000 1.304 79 S CA 0.275 58.447 58.200 -0.047 0.000 1.063 79 S CB 0.179 63.350 63.200 -0.048 0.000 0.848 79 S HN 0.900 nan 8.310 nan 0.000 0.499 80 A N 4.710 127.444 122.820 -0.144 0.000 2.070 80 A HA 0.111 4.431 4.320 0.000 0.000 0.220 80 A C 2.180 179.641 177.584 -0.204 0.000 1.159 80 A CA 1.512 53.380 52.037 -0.281 0.000 0.656 80 A CB -0.902 17.801 19.000 -0.495 0.000 0.800 80 A HN 1.147 nan 8.150 nan 0.000 0.453 81 A N -0.492 122.248 122.820 -0.135 0.000 2.209 81 A HA -0.030 4.291 4.320 0.000 0.000 0.212 81 A C 1.357 178.857 177.584 -0.141 0.000 1.158 81 A CA 1.375 53.347 52.037 -0.108 0.000 0.742 81 A CB -0.297 18.662 19.000 -0.069 0.000 0.790 81 A HN 0.393 nan 8.150 nan 0.000 0.472 82 D N -0.360 119.908 120.400 -0.220 0.000 2.348 82 D HA 0.157 4.797 4.640 0.000 0.000 0.211 82 D C 0.747 176.797 176.300 -0.417 0.000 0.998 82 D CA 0.654 54.410 54.000 -0.407 0.000 0.873 82 D CB 0.117 40.543 40.800 -0.624 0.000 0.925 82 D HN 0.718 nan 8.370 nan 0.000 0.524 83 I N -4.717 115.746 120.570 -0.179 0.000 3.145 83 I HA 0.495 4.665 4.170 0.000 0.000 0.313 83 I C -0.820 175.387 176.117 0.149 0.000 1.122 83 I CA -1.561 59.761 61.300 0.036 0.000 0.987 83 I CB 1.665 39.732 38.000 0.112 0.000 1.236 83 I HN -0.245 nan 8.210 nan 0.000 0.453 84 W N 3.449 124.831 121.300 0.137 0.000 2.253 84 W HA 0.564 5.224 4.660 0.000 0.000 0.322 84 W C -0.425 176.141 176.519 0.077 0.000 1.342 84 W CA 0.434 57.861 57.345 0.137 0.000 1.218 84 W CB 0.954 30.580 29.460 0.278 0.000 1.205 84 W HN 0.751 nan 8.180 nan 0.000 0.551 85 T N 4.474 118.454 114.554 -0.956 0.000 2.893 85 T HA 0.563 4.913 4.350 0.000 0.000 0.291 85 T C -2.631 170.992 174.700 -1.795 0.000 1.028 85 T CA -2.341 59.059 62.100 -1.168 0.000 0.995 85 T CB 1.607 70.184 68.868 -0.486 0.000 1.051 85 T HN 0.198 nan 8.240 nan 0.000 0.470 86 P HA 0.168 nan 4.420 nan 0.000 0.269 86 P C 0.028 177.088 177.300 -0.399 0.000 1.215 86 P CA -0.171 62.379 63.100 -0.918 0.000 0.780 86 P CB 0.367 31.749 31.700 -0.529 0.000 0.898 87 D N 2.065 122.411 120.400 -0.090 0.000 3.072 87 D HA 0.040 4.680 4.640 0.000 0.000 0.250 87 D C -0.111 176.278 176.300 0.148 0.000 1.304 87 D CA -0.125 53.908 54.000 0.054 0.000 0.861 87 D CB -0.479 40.425 40.800 0.175 0.000 1.062 87 D HN 0.056 nan 8.370 nan 0.000 0.481 88 I N 1.416 122.046 120.570 0.100 0.000 2.517 88 I HA 0.106 4.276 4.170 0.000 0.000 0.285 88 I C 0.439 176.676 176.117 0.200 0.000 1.106 88 I CA 0.259 61.656 61.300 0.162 0.000 1.402 88 I CB 0.339 38.416 38.000 0.128 0.000 1.399 88 I HN -0.016 nan 8.210 nan 0.000 0.535 89 T N 5.298 119.969 114.554 0.195 0.000 2.861 89 T HA 0.581 4.931 4.350 0.000 0.000 0.287 89 T C 0.080 174.708 174.700 -0.119 0.000 1.003 89 T CA -0.615 61.559 62.100 0.124 0.000 0.977 89 T CB 1.932 70.947 68.868 0.244 0.000 0.996 89 T HN 0.670 nan 8.240 nan 0.000 0.448 90 A N 1.969 124.621 122.820 -0.280 0.000 2.451 90 A HA 0.362 4.682 4.320 0.000 0.000 0.266 90 A C 0.270 177.751 177.584 -0.173 0.000 1.119 90 A CA -0.076 51.542 52.037 -0.699 0.000 0.786 90 A CB -0.218 18.373 19.000 -0.680 0.000 1.061 90 A HN 0.889 nan 8.150 nan 0.000 0.503 91 Y N 1.699 121.907 120.300 -0.154 0.000 2.583 91 Y HA 0.020 4.571 4.550 0.000 0.000 0.293 91 Y C 1.716 177.639 175.900 0.038 0.000 1.157 91 Y CA 0.767 58.901 58.100 0.056 0.000 1.315 91 Y CB -0.023 38.476 38.460 0.064 0.000 1.021 91 Y HN 0.744 nan 8.280 nan 0.000 0.536 92 S N -2.053 113.713 115.700 0.110 0.000 3.025 92 S HA 0.196 4.666 4.470 0.000 0.000 0.251 92 S C 0.189 174.866 174.600 0.128 0.000 0.954 92 S CA -0.464 57.809 58.200 0.122 0.000 1.092 92 S CB -0.680 62.607 63.200 0.145 0.000 1.079 92 S HN 0.143 nan 8.310 nan 0.000 0.543 93 S N 1.536 117.280 115.700 0.073 0.000 2.584 93 S HA 0.359 4.829 4.470 0.000 0.000 0.270 93 S C 1.017 175.657 174.600 0.068 0.000 1.346 93 S CA 0.424 58.677 58.200 0.087 0.000 1.018 93 S CB 0.804 64.024 63.200 0.033 0.000 0.899 93 S HN 0.662 nan 8.310 nan 0.000 0.542 94 T N -1.274 113.317 114.554 0.062 0.000 3.003 94 T HA 0.399 4.749 4.350 0.000 0.000 0.261 94 T C 0.397 175.108 174.700 0.018 0.000 1.003 94 T CA -0.502 61.617 62.100 0.031 0.000 0.917 94 T CB -0.116 68.762 68.868 0.016 0.000 1.084 94 T HN 0.678 nan 8.240 nan 0.000 0.522 95 R N 0.943 121.457 120.500 0.023 0.000 2.739 95 R HA 0.543 4.884 4.340 0.000 0.000 0.271 95 R C -3.184 173.120 176.300 0.006 0.000 1.010 95 R CA -2.106 54.000 56.100 0.011 0.000 0.897 95 R CB 1.225 31.534 30.300 0.014 0.000 1.236 95 R HN 0.023 nan 8.270 nan 0.000 0.466 96 P HA -0.042 nan 4.420 nan 0.000 0.264 96 P C -0.393 176.908 177.300 0.002 0.000 1.193 96 P CA -0.284 62.808 63.100 -0.013 0.000 0.763 96 P CB 0.511 32.199 31.700 -0.019 0.000 0.810 97 V N 3.858 123.778 119.914 0.009 0.000 2.655 97 V HA 0.042 4.162 4.120 0.000 0.000 0.300 97 V C -0.101 175.992 176.094 -0.002 0.000 1.044 97 V CA 0.128 62.440 62.300 0.019 0.000 1.095 97 V CB 0.059 31.916 31.823 0.057 0.000 0.952 97 V HN 0.438 nan 8.190 nan 0.000 0.485 98 Q N 4.326 124.116 119.800 -0.017 0.000 2.235 98 Q HA 0.564 4.904 4.340 0.000 0.000 0.250 98 Q C -0.843 175.133 176.000 -0.041 0.000 0.909 98 Q CA -0.754 55.035 55.803 -0.024 0.000 0.910 98 Q CB 2.145 30.869 28.738 -0.024 0.000 1.223 98 Q HN 0.748 nan 8.270 nan 0.000 0.432 99 V N 3.603 123.501 119.914 -0.027 0.000 2.370 99 V HA 0.099 4.219 4.120 0.000 0.000 0.279 99 V C 0.005 176.082 176.094 -0.028 0.000 1.029 99 V CA -0.286 61.997 62.300 -0.028 0.000 0.870 99 V CB 1.179 32.999 31.823 -0.005 0.000 0.984 99 V HN 0.660 nan 8.190 nan 0.000 0.451 100 L N 4.728 125.930 121.223 -0.035 0.000 2.818 100 L HA 0.370 4.710 4.340 0.000 0.000 0.243 100 L C 0.721 177.579 176.870 -0.020 0.000 1.185 100 L CA 0.510 55.335 54.840 -0.025 0.000 0.988 100 L CB -0.102 41.943 42.059 -0.023 0.000 1.292 100 L HN 0.886 nan 8.230 nan 0.000 0.519 101 S N -3.195 112.490 115.700 -0.025 0.000 2.643 101 S HA 0.760 5.230 4.470 0.000 0.000 0.270 101 S C -2.998 171.594 174.600 -0.013 0.000 1.166 101 S CA -1.204 56.976 58.200 -0.033 0.000 0.815 101 S CB 0.932 64.087 63.200 -0.074 0.000 1.139 101 S HN -0.184 nan 8.310 nan 0.000 0.472 102 P HA 0.229 nan 4.420 nan 0.000 0.267 102 P C -1.104 176.230 177.300 0.055 0.000 1.200 102 P CA 0.004 63.114 63.100 0.017 0.000 0.772 102 P CB 0.095 31.800 31.700 0.008 0.000 0.855 103 Q N 2.351 122.214 119.800 0.105 0.000 2.462 103 Q HA 0.504 4.844 4.340 0.000 0.000 0.247 103 Q C -0.564 175.541 176.000 0.175 0.000 1.044 103 Q CA -0.126 55.829 55.803 0.252 0.000 0.803 103 Q CB 0.743 29.652 28.738 0.284 0.000 1.190 103 Q HN 0.428 nan 8.270 nan 0.000 0.507 104 I N 1.150 121.836 120.570 0.193 0.000 2.533 104 I HA 0.663 4.834 4.170 0.000 0.000 0.290 104 I C -0.622 175.557 176.117 0.102 0.000 1.056 104 I CA -0.977 60.373 61.300 0.084 0.000 1.057 104 I CB 2.044 40.079 38.000 0.058 0.000 1.240 104 I HN 0.455 nan 8.210 nan 0.000 0.423 105 A N 4.972 127.782 122.820 -0.016 0.000 2.337 105 A HA 0.767 5.088 4.320 0.000 0.000 0.331 105 A C -0.970 176.567 177.584 -0.078 0.000 1.137 105 A CA -0.650 51.351 52.037 -0.060 0.000 0.807 105 A CB 1.921 20.793 19.000 -0.213 0.000 1.250 105 A HN 0.496 nan 8.150 nan 0.000 0.468 106 V N 2.476 122.320 119.914 -0.116 0.000 2.407 106 V HA 0.575 4.695 4.120 0.000 0.000 0.278 106 V C -0.711 175.218 176.094 -0.275 0.000 1.037 106 V CA -0.204 62.000 62.300 -0.159 0.000 0.900 106 V CB 1.221 32.980 31.823 -0.106 0.000 0.983 106 V HN 0.672 nan 8.190 nan 0.000 0.459 107 V N 5.946 125.607 119.914 -0.420 0.000 2.459 107 V HA 0.555 4.675 4.120 0.000 0.000 0.295 107 V C 0.271 176.182 176.094 -0.306 0.000 1.029 107 V CA -0.362 61.659 62.300 -0.464 0.000 0.874 107 V CB 2.021 33.448 31.823 -0.660 0.000 0.985 107 V HN 0.962 nan 8.190 nan 0.000 0.438 108 T N 2.062 116.473 114.554 -0.238 0.000 2.918 108 T HA 0.314 4.664 4.350 0.000 0.000 0.286 108 T C 1.061 175.353 174.700 -0.680 0.000 1.026 108 T CA -0.115 61.814 62.100 -0.286 0.000 1.031 108 T CB 1.242 69.928 68.868 -0.305 0.000 1.046 108 T HN 1.003 nan 8.240 nan 0.000 0.479 109 H N 0.829 119.215 119.070 -1.140 0.000 2.489 109 H HA -0.098 4.458 4.556 0.000 0.000 0.295 109 H C 1.356 176.163 175.328 -0.869 0.000 1.082 109 H CA 1.982 56.934 56.048 -1.827 0.000 1.295 109 H CB -0.162 28.664 29.762 -1.559 0.000 1.380 109 H HN 0.568 nan 8.280 nan 0.000 0.548 110 D N -0.420 119.334 120.400 -1.077 0.000 2.363 110 D HA 0.062 4.702 4.640 0.000 0.000 0.226 110 D C 1.723 177.789 176.300 -0.390 0.000 1.020 110 D CA 0.596 54.205 54.000 -0.650 0.000 0.892 110 D CB -0.358 40.082 40.800 -0.601 0.000 0.900 110 D HN 0.668 nan 8.370 nan 0.000 0.531 111 G N -0.144 108.432 108.800 -0.373 0.000 2.141 111 G HA2 -0.248 3.712 3.960 0.000 0.000 0.231 111 G HA3 -0.248 3.712 3.960 0.000 0.000 0.231 111 G C 0.258 175.023 174.900 -0.227 0.000 0.984 111 G CA 0.254 45.222 45.100 -0.220 0.000 0.660 111 G HN 0.790 nan 8.290 nan 0.000 0.525 112 S N -0.861 114.665 115.700 -0.290 0.000 2.586 112 S HA 0.806 5.276 4.470 0.000 0.000 0.274 112 S C -0.092 174.273 174.600 -0.392 0.000 1.281 112 S CA -0.380 57.633 58.200 -0.312 0.000 1.035 112 S CB 2.948 65.984 63.200 -0.273 0.000 0.962 112 S HN 1.065 nan 8.310 nan 0.000 0.512 113 V N 3.708 123.263 119.914 -0.598 0.000 2.789 113 V HA 0.672 4.792 4.120 0.000 0.000 0.311 113 V C -0.294 175.319 176.094 -0.803 0.000 1.073 113 V CA -0.675 61.154 62.300 -0.784 0.000 0.921 113 V CB 1.841 32.937 31.823 -1.213 0.000 1.009 113 V HN 1.013 nan 8.190 nan 0.000 0.426 114 M N 4.449 123.745 119.600 -0.506 0.000 2.575 114 M HA 0.730 5.211 4.480 0.000 0.000 0.284 114 M C -2.641 173.636 176.300 -0.040 0.000 1.253 114 M CA -0.564 54.571 55.300 -0.275 0.000 0.861 114 M CB 2.459 34.957 32.600 -0.170 0.000 1.733 114 M HN 0.678 nan 8.290 nan 0.000 0.462 115 F N 4.991 124.856 119.950 -0.141 0.000 2.767 115 F HA 0.484 5.011 4.527 0.000 0.000 0.341 115 F C -1.939 173.845 175.800 -0.028 0.000 1.192 115 F CA -1.176 56.795 58.000 -0.049 0.000 1.127 115 F CB 0.855 39.893 39.000 0.063 0.000 1.388 115 F HN 0.469 nan 8.300 nan 0.000 0.574 116 I N 7.529 128.014 120.570 -0.142 0.000 2.782 116 I HA 0.293 4.463 4.170 0.000 0.000 0.279 116 I C -2.595 173.332 176.117 -0.316 0.000 1.247 116 I CA -1.472 59.662 61.300 -0.277 0.000 1.062 116 I CB 1.015 38.915 38.000 -0.167 0.000 1.421 116 I HN 0.221 nan 8.210 nan 0.000 0.558 117 P HA 0.353 nan 4.420 nan 0.000 0.277 117 P C -0.258 176.953 177.300 -0.148 0.000 1.240 117 P CA -0.162 62.780 63.100 -0.263 0.000 0.798 117 P CB 1.555 33.089 31.700 -0.276 0.000 0.979 118 A N 2.519 125.285 122.820 -0.090 0.000 2.316 118 A HA 0.477 4.797 4.320 0.000 0.000 0.284 118 A C -0.112 177.434 177.584 -0.064 0.000 1.115 118 A CA -0.188 51.888 52.037 0.064 0.000 0.812 118 A CB 0.216 19.291 19.000 0.124 0.000 1.064 118 A HN 0.613 nan 8.150 nan 0.000 0.489 119 Q N -0.198 119.485 119.800 -0.195 0.000 2.377 119 Q HA 0.462 4.802 4.340 0.000 0.000 0.279 119 Q C -0.931 174.808 176.000 -0.435 0.000 1.049 119 Q CA -0.616 54.986 55.803 -0.334 0.000 0.825 119 Q CB 2.829 31.315 28.738 -0.420 0.000 1.401 119 Q HN 0.784 nan 8.270 nan 0.000 0.404 120 R N 2.021 122.379 120.500 -0.238 0.000 2.387 120 R HA 0.609 4.949 4.340 0.000 0.000 0.314 120 R C -1.758 174.507 176.300 -0.058 0.000 0.958 120 R CA -0.607 55.406 56.100 -0.146 0.000 0.846 120 R CB 0.842 31.104 30.300 -0.064 0.000 1.147 120 R HN 0.531 nan 8.270 nan 0.000 0.447 121 L N 2.908 124.158 121.223 0.044 0.000 2.356 121 L HA 0.465 4.806 4.340 0.000 0.000 0.277 121 L C -1.229 175.769 176.870 0.212 0.000 0.996 121 L CA -0.008 54.931 54.840 0.165 0.000 0.822 121 L CB 2.368 44.625 42.059 0.329 0.000 1.256 121 L HN 0.539 nan 8.230 nan 0.000 0.413 122 S N 5.553 121.351 115.700 0.164 0.000 2.475 122 S HA 0.737 5.207 4.470 0.000 0.000 0.281 122 S C -0.693 174.048 174.600 0.235 0.000 1.198 122 S CA -0.319 57.977 58.200 0.159 0.000 1.063 122 S CB 0.336 63.576 63.200 0.067 0.000 0.972 122 S HN 0.534 nan 8.310 nan 0.000 0.486 123 F N -0.024 119.928 119.950 0.004 0.000 2.664 123 F HA 0.658 5.185 4.527 0.000 0.000 0.317 123 F C -0.919 174.880 175.800 -0.002 0.000 1.108 123 F CA -1.654 56.341 58.000 -0.008 0.000 0.957 123 F CB 1.016 40.001 39.000 -0.025 0.000 1.365 123 F HN 0.267 nan 8.300 nan 0.000 0.475 124 M N 3.235 122.785 119.600 -0.083 0.000 2.364 124 M HA 0.302 4.782 4.480 0.000 0.000 0.342 124 M C -0.895 175.205 176.300 -0.332 0.000 1.601 124 M CA 0.159 55.364 55.300 -0.158 0.000 1.156 124 M CB 0.185 32.789 32.600 0.007 0.000 1.912 124 M HN 0.665 nan 8.290 nan 0.000 0.460 125 c N 3.878 122.242 118.600 -0.394 0.000 2.642 125 c HA 0.323 4.893 4.570 0.000 0.000 0.344 125 c C -0.944 173.051 174.090 -0.157 0.000 1.110 125 c CA -0.934 55.220 56.329 -0.290 0.000 1.298 125 c CB 1.499 43.738 42.510 -0.450 0.000 1.827 125 c HN 0.818 nan 8.230 nan 0.000 0.467 126 D N 6.412 126.760 120.400 -0.088 0.000 2.352 126 D HA 0.330 4.970 4.640 0.000 0.000 0.245 126 D C -1.400 174.859 176.300 -0.068 0.000 1.224 126 D CA -1.535 52.426 54.000 -0.065 0.000 0.879 126 D CB 1.452 42.224 40.800 -0.047 0.000 1.057 126 D HN 0.514 nan 8.370 nan 0.000 0.491 127 P HA 0.067 nan 4.420 nan 0.000 0.262 127 P C 0.009 177.255 177.300 -0.090 0.000 1.304 127 P CA -0.243 62.811 63.100 -0.077 0.000 0.859 127 P CB 0.033 31.718 31.700 -0.024 0.000 1.310 128 T N 1.124 115.637 114.554 -0.067 0.000 2.866 128 T HA 0.277 4.628 4.350 0.000 0.000 0.293 128 T C 1.434 176.088 174.700 -0.077 0.000 1.005 128 T CA 1.843 63.910 62.100 -0.055 0.000 1.162 128 T CB -0.414 68.429 68.868 -0.041 0.000 0.968 128 T HN 0.409 nan 8.240 nan 0.000 0.530 129 G N 2.247 111.009 108.800 -0.063 0.000 2.144 129 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 129 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 129 G C 0.977 175.820 174.900 -0.094 0.000 0.988 129 G CA 0.155 45.212 45.100 -0.072 0.000 0.659 129 G HN 0.716 nan 8.290 nan 0.000 0.522 130 V N 1.329 121.188 119.914 -0.091 0.000 2.453 130 V HA -0.027 4.093 4.120 0.000 0.000 0.247 130 V C 2.508 178.617 176.094 0.024 0.000 1.048 130 V CA 3.199 65.450 62.300 -0.082 0.000 1.049 130 V CB -0.214 31.596 31.823 -0.022 0.000 0.672 130 V HN 0.607 nan 8.190 nan 0.000 0.457 131 D N 0.639 121.060 120.400 0.034 0.000 2.269 131 D HA -0.035 4.605 4.640 0.000 0.000 0.208 131 D C 1.426 177.737 176.300 0.017 0.000 0.963 131 D CA 0.923 54.949 54.000 0.043 0.000 0.864 131 D CB -0.585 40.237 40.800 0.037 0.000 0.936 131 D HN 0.625 nan 8.370 nan 0.000 0.505 132 S N -0.658 115.039 115.700 -0.005 0.000 2.608 132 S HA 0.056 4.526 4.470 0.000 0.000 0.261 132 S C 1.130 175.723 174.600 -0.012 0.000 1.314 132 S CA -0.644 57.548 58.200 -0.012 0.000 0.992 132 S CB 1.720 64.905 63.200 -0.025 0.000 0.935 132 S HN 0.161 nan 8.310 nan 0.000 0.564 133 E N 0.178 120.371 120.200 -0.011 0.000 2.107 133 E HA -0.117 4.233 4.350 0.000 0.000 0.191 133 E C 1.497 178.088 176.600 -0.016 0.000 0.982 133 E CA 0.870 57.266 56.400 -0.008 0.000 0.809 133 E CB -0.052 29.645 29.700 -0.006 0.000 0.756 133 E HN 0.734 nan 8.360 nan 0.000 0.459 134 E N 0.067 120.251 120.200 -0.026 0.000 2.347 134 E HA 0.000 4.350 4.350 0.000 0.000 0.196 134 E C 1.185 177.750 176.600 -0.058 0.000 1.008 134 E CA 0.685 57.065 56.400 -0.035 0.000 0.852 134 E CB 0.129 29.808 29.700 -0.035 0.000 0.783 134 E HN 0.356 nan 8.360 nan 0.000 0.505 135 G N 0.693 109.448 108.800 -0.074 0.000 2.598 135 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 135 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 135 G C -0.457 174.317 174.900 -0.210 0.000 1.302 135 G CA -0.138 44.879 45.100 -0.139 0.000 0.903 135 G HN 0.310 nan 8.290 nan 0.000 0.575 136 V N -0.777 118.908 119.914 -0.382 0.000 3.114 136 V HA 0.840 4.960 4.120 0.000 0.000 0.308 136 V C -0.256 175.589 176.094 -0.415 0.000 1.168 136 V CA 0.329 62.387 62.300 -0.404 0.000 1.015 136 V CB 2.405 33.944 31.823 -0.474 0.000 1.050 136 V HN 1.501 nan 8.190 nan 0.000 0.433 137 T N 3.623 118.059 114.554 -0.197 0.000 2.812 137 T HA 0.547 4.897 4.350 0.000 0.000 0.282 137 T C -0.735 173.999 174.700 0.056 0.000 0.990 137 T CA -0.231 61.845 62.100 -0.040 0.000 0.960 137 T CB 0.854 69.713 68.868 -0.015 0.000 0.948 137 T HN 0.818 nan 8.240 nan 0.000 0.438 138 c N 2.525 121.253 118.600 0.212 0.000 2.454 138 c HA 1.012 5.582 4.570 0.000 0.000 0.336 138 c C 0.401 174.646 174.090 0.257 0.000 1.189 138 c CA -0.686 55.821 56.329 0.297 0.000 1.877 138 c CB 0.774 43.599 42.510 0.525 0.000 2.348 138 c HN 1.057 nan 8.230 nan 0.000 0.508 139 A N 0.876 123.857 122.820 0.269 0.000 2.515 139 A HA 0.864 5.184 4.320 0.000 0.000 0.298 139 A C -1.437 176.195 177.584 0.080 0.000 1.059 139 A CA -0.468 51.637 52.037 0.113 0.000 0.698 139 A CB 1.584 20.628 19.000 0.074 0.000 1.289 139 A HN 1.345 nan 8.150 nan 0.000 0.404 140 V N 2.019 121.852 119.914 -0.136 0.000 2.711 140 V HA 0.510 4.630 4.120 0.000 0.000 0.304 140 V C -0.946 175.036 176.094 -0.187 0.000 1.097 140 V CA -0.707 61.450 62.300 -0.237 0.000 0.906 140 V CB 1.878 33.296 31.823 -0.676 0.000 1.015 140 V HN 0.928 nan 8.190 nan 0.000 0.427 141 K N 5.427 125.751 120.400 -0.126 0.000 2.174 141 K HA 0.567 4.887 4.320 0.000 0.000 0.275 141 K C -1.338 175.031 176.600 -0.386 0.000 1.015 141 K CA -0.030 56.206 56.287 -0.085 0.000 0.933 141 K CB 1.243 33.804 32.500 0.102 0.000 1.025 141 K HN 0.559 nan 8.250 nan 0.000 0.463 142 F N 0.194 119.981 119.950 -0.271 0.000 2.508 142 F HA 0.600 5.128 4.527 0.000 0.000 0.325 142 F C 0.693 176.246 175.800 -0.412 0.000 1.090 142 F CA -0.310 57.492 58.000 -0.330 0.000 0.945 142 F CB 2.489 41.463 39.000 -0.043 0.000 1.156 142 F HN 0.620 nan 8.300 nan 0.000 0.463 143 G N 0.398 108.977 108.800 -0.367 0.000 2.523 143 G HA2 0.369 4.329 3.960 0.000 0.000 0.291 143 G HA3 0.369 4.329 3.960 0.000 0.000 0.291 143 G C -1.593 173.410 174.900 0.171 0.000 1.450 143 G CA -0.914 44.139 45.100 -0.077 0.000 0.790 143 G HN 0.604 nan 8.290 nan 0.000 0.496 144 S N -0.345 115.533 115.700 0.296 0.000 2.552 144 S HA 0.058 4.528 4.470 0.000 0.000 0.289 144 S C 0.976 175.863 174.600 0.478 0.000 1.304 144 S CA -0.030 58.395 58.200 0.375 0.000 1.063 144 S CB 0.214 63.651 63.200 0.394 0.000 0.848 144 S HN 0.591 nan 8.310 nan 0.000 0.499 145 W N 4.502 125.946 121.300 0.242 0.000 2.576 145 W HA 0.042 4.702 4.660 0.000 0.000 0.270 145 W C 1.166 177.733 176.519 0.081 0.000 1.255 145 W CA 1.221 58.680 57.345 0.191 0.000 1.314 145 W CB 0.193 29.731 29.460 0.130 0.000 1.101 145 W HN 0.735 nan 8.180 nan 0.000 0.595 146 V N -3.593 116.380 119.914 0.098 0.000 3.485 146 V HA 0.279 4.399 4.120 0.000 0.000 0.280 146 V C -0.605 175.344 176.094 -0.243 0.000 1.495 146 V CA -0.168 62.036 62.300 -0.159 0.000 1.018 146 V CB -0.726 30.942 31.823 -0.258 0.000 0.818 146 V HN -0.088 nan 8.190 nan 0.000 0.436 147 Y N 2.504 122.910 120.300 0.177 0.000 2.360 147 Y HA 0.735 5.285 4.550 0.000 0.000 0.337 147 Y C 1.027 177.018 175.900 0.153 0.000 1.039 147 Y CA -0.212 57.983 58.100 0.159 0.000 1.109 147 Y CB 1.733 40.288 38.460 0.158 0.000 1.201 147 Y HN 0.288 nan 8.280 nan 0.000 0.458 148 S N 0.751 116.590 115.700 0.233 0.000 2.624 148 S HA 0.276 4.746 4.470 0.000 0.000 0.263 148 S C 1.475 176.008 174.600 -0.111 0.000 1.287 148 S CA -0.185 57.928 58.200 -0.146 0.000 0.990 148 S CB 1.044 64.038 63.200 -0.343 0.000 0.950 148 S HN 0.942 nan 8.310 nan 0.000 0.561 149 G N 0.012 108.602 108.800 -0.350 0.000 2.470 149 G HA2 -0.069 3.891 3.960 0.000 0.000 0.220 149 G HA3 -0.069 3.891 3.960 0.000 0.000 0.220 149 G C 0.747 175.641 174.900 -0.010 0.000 1.121 149 G CA 0.257 45.247 45.100 -0.184 0.000 0.766 149 G HN 0.638 nan 8.290 nan 0.000 0.553 150 F N 0.506 120.402 119.950 -0.089 0.000 2.748 150 F HA 0.229 4.756 4.527 0.000 0.000 0.299 150 F C 2.303 178.096 175.800 -0.012 0.000 1.154 150 F CA 0.181 58.159 58.000 -0.037 0.000 1.446 150 F CB 0.147 39.128 39.000 -0.031 0.000 1.112 150 F HN 0.263 nan 8.300 nan 0.000 0.584 151 E N -0.872 119.436 120.200 0.179 0.000 2.288 151 E HA 0.264 4.615 4.350 0.000 0.000 0.200 151 E C 0.208 176.805 176.600 -0.006 0.000 0.880 151 E CA 0.274 56.731 56.400 0.096 0.000 0.971 151 E CB 0.751 30.574 29.700 0.205 0.000 0.954 151 E HN 0.029 nan 8.360 nan 0.000 0.489 152 I N 2.163 122.762 120.570 0.047 0.000 2.420 152 I HA 0.195 4.366 4.170 0.000 0.000 0.282 152 I C -0.925 175.238 176.117 0.077 0.000 1.019 152 I CA -0.777 60.550 61.300 0.045 0.000 1.130 152 I CB 1.420 39.471 38.000 0.085 0.000 1.262 152 I HN -0.003 nan 8.210 nan 0.000 0.454 153 D N 5.955 126.397 120.400 0.070 0.000 2.350 153 D HA 0.328 4.969 4.640 0.000 0.000 0.249 153 D C -1.008 175.336 176.300 0.074 0.000 1.119 153 D CA 0.050 54.090 54.000 0.068 0.000 0.886 153 D CB 1.210 42.050 40.800 0.067 0.000 1.195 153 D HN 0.172 nan 8.370 nan 0.000 0.437 154 L N 3.801 125.065 121.223 0.068 0.000 2.333 154 L HA 0.533 4.873 4.340 0.000 0.000 0.280 154 L C -0.888 176.015 176.870 0.054 0.000 1.004 154 L CA -0.349 54.534 54.840 0.071 0.000 0.820 154 L CB 1.169 43.280 42.059 0.086 0.000 1.247 154 L HN 0.325 nan 8.230 nan 0.000 0.416 155 K N 1.932 122.360 120.400 0.047 0.000 2.509 155 K HA 0.754 5.074 4.320 0.000 0.000 0.266 155 K C -1.320 175.290 176.600 0.017 0.000 0.987 155 K CA -0.452 55.855 56.287 0.034 0.000 0.868 155 K CB 2.318 34.839 32.500 0.035 0.000 1.421 155 K HN 0.761 nan 8.250 nan 0.000 0.444 156 T N -1.940 112.621 114.554 0.012 0.000 2.907 156 T HA 0.328 4.678 4.350 0.000 0.000 0.292 156 T C 0.257 174.956 174.700 -0.000 0.000 1.043 156 T CA -0.769 61.330 62.100 -0.002 0.000 1.003 156 T CB 1.501 70.372 68.868 0.005 0.000 1.084 156 T HN 0.424 nan 8.240 nan 0.000 0.483 157 D N 0.538 120.932 120.400 -0.009 0.000 2.194 157 D HA 0.077 4.717 4.640 0.000 0.000 0.204 157 D C 0.824 177.123 176.300 -0.001 0.000 0.964 157 D CA 1.158 55.155 54.000 -0.006 0.000 0.846 157 D CB 0.467 41.260 40.800 -0.012 0.000 0.962 157 D HN 0.655 nan 8.370 nan 0.000 0.490 158 T N -0.061 114.494 114.554 0.000 0.000 2.868 158 T HA 0.232 4.582 4.350 0.000 0.000 0.306 158 T C -1.345 173.361 174.700 0.011 0.000 1.224 158 T CA -0.763 61.340 62.100 0.006 0.000 1.012 158 T CB 1.924 70.795 68.868 0.005 0.000 1.221 158 T HN -0.155 nan 8.240 nan 0.000 0.499 159 D N 1.269 121.677 120.400 0.013 0.000 2.424 159 D HA 0.177 4.817 4.640 0.000 0.000 0.220 159 D C 0.017 176.326 176.300 0.015 0.000 1.150 159 D CA -0.240 53.771 54.000 0.018 0.000 0.831 159 D CB 0.246 41.057 40.800 0.018 0.000 0.981 159 D HN 0.181 nan 8.370 nan 0.000 0.500 160 Q N 0.999 120.807 119.800 0.013 0.000 2.322 160 Q HA 0.266 4.606 4.340 0.000 0.000 0.256 160 Q C -0.157 175.854 176.000 0.018 0.000 0.960 160 Q CA -0.612 55.197 55.803 0.010 0.000 0.934 160 Q CB 2.069 30.812 28.738 0.008 0.000 1.200 160 Q HN 0.087 nan 8.270 nan 0.000 0.435 161 V N 2.890 122.814 119.914 0.016 0.000 2.673 161 V HA -0.078 4.042 4.120 0.000 0.000 0.303 161 V C 0.701 176.810 176.094 0.026 0.000 1.046 161 V CA 0.051 62.369 62.300 0.030 0.000 1.126 161 V CB 0.599 32.421 31.823 -0.001 0.000 0.934 161 V HN 0.618 nan 8.190 nan 0.000 0.487 162 D N 4.190 124.616 120.400 0.043 0.000 2.358 162 D HA 0.148 4.788 4.640 0.000 0.000 0.258 162 D C 0.406 176.737 176.300 0.051 0.000 1.223 162 D CA 0.290 54.316 54.000 0.044 0.000 0.886 162 D CB 0.983 41.815 40.800 0.054 0.000 1.120 162 D HN 0.471 nan 8.370 nan 0.000 0.482 163 L N 2.691 123.941 121.223 0.046 0.000 2.858 163 L HA 0.002 4.342 4.340 0.000 0.000 0.251 163 L C 2.133 179.060 176.870 0.095 0.000 1.149 163 L CA -0.077 54.802 54.840 0.066 0.000 0.955 163 L CB 0.220 42.282 42.059 0.005 0.000 1.289 163 L HN 0.318 nan 8.230 nan 0.000 0.542 164 S N -1.814 113.929 115.700 0.073 0.000 2.500 164 S HA -0.081 4.389 4.470 0.000 0.000 0.239 164 S C 1.446 176.097 174.600 0.085 0.000 0.989 164 S CA 1.050 59.293 58.200 0.072 0.000 0.951 164 S CB -0.095 63.140 63.200 0.057 0.000 0.759 164 S HN 0.278 nan 8.310 nan 0.000 0.523 165 S N -0.158 115.597 115.700 0.092 0.000 2.749 165 S HA 0.319 4.790 4.470 0.000 0.000 0.246 165 S C -0.330 174.325 174.600 0.091 0.000 1.023 165 S CA -0.750 57.496 58.200 0.077 0.000 1.012 165 S CB -0.126 63.100 63.200 0.043 0.000 0.942 165 S HN 0.634 nan 8.310 nan 0.000 0.531 166 Y N 2.897 123.210 120.300 0.022 0.000 2.620 166 Y HA 0.144 4.694 4.550 0.000 0.000 0.330 166 Y C 0.123 176.082 175.900 0.098 0.000 1.186 166 Y CA -0.666 57.459 58.100 0.042 0.000 1.467 166 Y CB 0.096 38.573 38.460 0.028 0.000 1.262 166 Y HN 0.306 nan 8.280 nan 0.000 0.550 167 Y N 6.301 126.282 120.300 -0.532 0.000 2.721 167 Y HA 0.135 4.685 4.550 0.000 0.000 0.329 167 Y C 0.911 176.712 175.900 -0.166 0.000 1.211 167 Y CA -0.236 57.672 58.100 -0.320 0.000 1.512 167 Y CB 0.571 38.822 38.460 -0.347 0.000 1.249 167 Y HN 0.799 nan 8.280 nan 0.000 0.549 168 A N 3.588 126.211 122.820 -0.329 0.000 1.968 168 A HA -0.079 4.241 4.320 0.000 0.000 0.217 168 A C 1.891 179.180 177.584 -0.491 0.000 1.169 168 A CA 1.578 53.448 52.037 -0.278 0.000 0.638 168 A CB -0.419 18.503 19.000 -0.130 0.000 0.812 168 A HN 0.651 nan 8.150 nan 0.000 0.446 169 S N 0.171 115.212 115.700 -1.099 0.000 2.622 169 S HA 0.191 4.662 4.470 0.000 0.000 0.236 169 S C 0.666 174.870 174.600 -0.661 0.000 0.956 169 S CA 0.060 57.797 58.200 -0.771 0.000 0.971 169 S CB -0.361 62.521 63.200 -0.530 0.000 0.782 169 S HN 0.521 nan 8.310 nan 0.000 0.468 170 S N 1.713 117.052 115.700 -0.602 0.000 2.558 170 S HA 0.060 4.530 4.470 0.000 0.000 0.287 170 S C 1.469 176.003 174.600 -0.111 0.000 1.321 170 S CA -0.127 57.977 58.200 -0.159 0.000 1.048 170 S CB 0.416 63.600 63.200 -0.028 0.000 0.844 170 S HN 0.288 nan 8.310 nan 0.000 0.512 171 K N 2.298 122.605 120.400 -0.154 0.000 2.209 171 K HA -0.058 4.262 4.320 0.000 0.000 0.204 171 K C -0.348 175.912 176.600 -0.567 0.000 1.048 171 K CA 1.189 57.218 56.287 -0.431 0.000 0.940 171 K CB -0.102 31.983 32.500 -0.693 0.000 0.729 171 K HN 0.664 nan 8.250 nan 0.000 0.451 172 Y N 0.116 120.501 120.300 0.142 0.000 2.468 172 Y HA 0.312 4.862 4.550 0.000 0.000 0.342 172 Y C 0.001 176.036 175.900 0.225 0.000 1.021 172 Y CA -1.225 56.995 58.100 0.201 0.000 1.079 172 Y CB 1.457 40.049 38.460 0.221 0.000 1.226 172 Y HN -0.136 nan 8.280 nan 0.000 0.460 173 E N 2.972 123.368 120.200 0.327 0.000 2.171 173 E HA 0.396 4.747 4.350 0.000 0.000 0.271 173 E C -1.253 175.409 176.600 0.103 0.000 0.916 173 E CA -0.740 55.763 56.400 0.173 0.000 0.774 173 E CB 0.978 30.746 29.700 0.113 0.000 1.128 173 E HN 0.505 nan 8.360 nan 0.000 0.403 174 I N 6.476 126.980 120.570 -0.109 0.000 2.379 174 I HA 0.033 4.203 4.170 0.000 0.000 0.290 174 I C 1.175 177.258 176.117 -0.056 0.000 1.063 174 I CA 0.193 61.406 61.300 -0.145 0.000 1.351 174 I CB 0.699 38.445 38.000 -0.422 0.000 1.410 174 I HN 0.764 nan 8.210 nan 0.000 0.505 175 L N 4.576 125.803 121.223 0.006 0.000 2.168 175 L HA 0.023 4.364 4.340 0.000 0.000 0.203 175 L C 0.865 177.728 176.870 -0.012 0.000 1.078 175 L CA 0.726 55.566 54.840 0.001 0.000 0.780 175 L CB -0.123 41.943 42.059 0.012 0.000 0.939 175 L HN 0.821 nan 8.230 nan 0.000 0.451 176 S N -1.258 114.437 115.700 -0.008 0.000 2.552 176 S HA 0.780 5.250 4.470 0.000 0.000 0.272 176 S C -1.193 173.396 174.600 -0.019 0.000 1.150 176 S CA -0.341 57.849 58.200 -0.016 0.000 0.849 176 S CB 2.169 65.365 63.200 -0.006 0.000 1.113 176 S HN 0.084 nan 8.310 nan 0.000 0.458 177 A N 1.443 124.244 122.820 -0.032 0.000 2.442 177 A HA 0.801 5.121 4.320 0.000 0.000 0.284 177 A C -0.516 177.048 177.584 -0.033 0.000 1.058 177 A CA -0.527 51.485 52.037 -0.042 0.000 0.738 177 A CB 1.669 20.627 19.000 -0.070 0.000 1.242 177 A HN 0.894 nan 8.150 nan 0.000 0.421 178 T N 1.889 116.421 114.554 -0.036 0.000 2.893 178 T HA 0.604 4.954 4.350 0.000 0.000 0.293 178 T C -1.044 173.639 174.700 -0.027 0.000 1.027 178 T CA -0.344 61.744 62.100 -0.020 0.000 0.988 178 T CB 1.363 70.226 68.868 -0.009 0.000 1.043 178 T HN 0.761 nan 8.240 nan 0.000 0.461 179 Q N 1.159 120.962 119.800 0.005 0.000 2.695 179 Q HA 0.552 4.892 4.340 0.000 0.000 0.246 179 Q C -0.833 175.193 176.000 0.043 0.000 0.961 179 Q CA -0.895 54.928 55.803 0.034 0.000 0.708 179 Q CB 1.300 30.108 28.738 0.116 0.000 1.282 179 Q HN 0.460 nan 8.270 nan 0.000 0.482 180 T N 1.120 115.696 114.554 0.036 0.000 2.807 180 T HA 0.365 4.715 4.350 0.000 0.000 0.279 180 T C -0.634 174.091 174.700 0.042 0.000 0.993 180 T CA -0.793 61.327 62.100 0.033 0.000 0.970 180 T CB 1.222 70.103 68.868 0.023 0.000 0.950 180 T HN 0.667 nan 8.240 nan 0.000 0.441 181 R N 4.219 124.742 120.500 0.039 0.000 2.370 181 R HA 0.260 4.600 4.340 0.000 0.000 0.309 181 R C -0.523 175.796 176.300 0.033 0.000 1.059 181 R CA -0.045 56.079 56.100 0.041 0.000 0.981 181 R CB 0.344 30.665 30.300 0.035 0.000 0.972 181 R HN 0.686 nan 8.270 nan 0.000 0.437 182 Q N 3.307 123.129 119.800 0.037 0.000 2.333 182 Q HA 0.369 4.709 4.340 0.000 0.000 0.267 182 Q C -1.211 174.792 176.000 0.005 0.000 1.012 182 Q CA -0.998 54.819 55.803 0.023 0.000 0.824 182 Q CB 2.933 31.691 28.738 0.033 0.000 1.290 182 Q HN 0.396 nan 8.270 nan 0.000 0.449 183 V N 2.883 122.781 119.914 -0.027 0.000 2.417 183 V HA 0.369 4.489 4.120 0.000 0.000 0.291 183 V C -0.386 175.622 176.094 -0.143 0.000 1.024 183 V CA -0.685 61.559 62.300 -0.093 0.000 0.861 183 V CB 1.319 33.089 31.823 -0.089 0.000 0.985 183 V HN 0.785 nan 8.190 nan 0.000 0.436 184 Q N 2.968 122.628 119.800 -0.234 0.000 2.423 184 Q HA 0.740 5.080 4.340 0.000 0.000 0.278 184 Q C -1.452 174.238 176.000 -0.516 0.000 1.097 184 Q CA -0.880 54.749 55.803 -0.291 0.000 0.809 184 Q CB 2.420 31.017 28.738 -0.236 0.000 1.391 184 Q HN 0.777 nan 8.270 nan 0.000 0.428 185 H N -0.326 118.566 119.070 -0.298 0.000 2.754 185 H HA 0.612 5.169 4.556 0.000 0.000 0.352 185 H C -1.426 173.588 175.328 -0.523 0.000 1.213 185 H CA -0.556 55.325 56.048 -0.279 0.000 1.244 185 H CB 1.472 31.161 29.762 -0.122 0.000 1.843 185 H HN 0.566 nan 8.280 nan 0.000 0.587 186 Y N -0.919 119.499 120.300 0.195 0.000 2.477 186 Y HA 0.175 4.725 4.550 0.000 0.000 0.347 186 Y C 1.100 177.044 175.900 0.075 0.000 0.981 186 Y CA -0.741 57.414 58.100 0.091 0.000 1.033 186 Y CB 2.303 40.788 38.460 0.041 0.000 1.245 186 Y HN 0.620 nan 8.280 nan 0.000 0.455 187 S N 0.363 116.190 115.700 0.211 0.000 2.383 187 S HA -0.237 4.233 4.470 0.000 0.000 0.229 187 S C 1.977 176.641 174.600 0.106 0.000 1.030 187 S CA 1.926 60.197 58.200 0.118 0.000 1.002 187 S CB -0.450 62.801 63.200 0.085 0.000 0.829 187 S HN 0.932 nan 8.310 nan 0.000 0.467 188 C N 0.047 119.418 119.300 0.118 0.000 2.435 188 C HA 0.190 4.651 4.460 0.000 0.000 0.279 188 C C 0.998 176.046 174.990 0.097 0.000 1.321 188 C CA -1.147 57.917 59.018 0.077 0.000 1.752 188 C CB -1.604 26.157 27.740 0.034 0.000 1.959 188 C HN 0.514 nan 8.230 nan 0.000 0.500 189 C N 0.448 119.841 119.300 0.155 0.000 2.660 189 C HA 0.400 4.860 4.460 0.000 0.000 0.336 189 C C -1.690 173.424 174.990 0.206 0.000 1.058 189 C CA -0.583 58.543 59.018 0.179 0.000 1.368 189 C CB 0.588 28.457 27.740 0.216 0.000 1.884 189 C HN 0.275 nan 8.230 nan 0.000 0.454 190 P HA -0.101 nan 4.420 nan 0.000 0.228 190 P C 0.596 177.962 177.300 0.111 0.000 1.151 190 P CA 1.189 64.356 63.100 0.113 0.000 0.770 190 P CB 0.103 31.862 31.700 0.100 0.000 0.786 191 E N 1.333 121.562 120.200 0.048 0.000 2.316 191 E HA 0.136 4.486 4.350 0.000 0.000 0.275 191 E C -2.458 173.875 176.600 -0.444 0.000 1.029 191 E CA -2.568 53.603 56.400 -0.383 0.000 0.871 191 E CB 0.019 29.525 29.700 -0.323 0.000 1.022 191 E HN 0.130 nan 8.360 nan 0.000 0.418 192 P HA 0.080 nan 4.420 nan 0.000 0.271 192 P C -1.196 175.640 177.300 -0.773 0.000 1.218 192 P CA 0.104 62.776 63.100 -0.713 0.000 0.780 192 P CB 0.106 31.478 31.700 -0.547 0.000 0.901 193 Y N 1.347 121.467 120.300 -0.300 0.000 2.361 193 Y HA 0.505 5.055 4.550 0.000 0.000 0.337 193 Y C 0.447 176.293 175.900 -0.089 0.000 0.965 193 Y CA -0.627 57.404 58.100 -0.115 0.000 1.091 193 Y CB 1.657 40.109 38.460 -0.014 0.000 1.182 193 Y HN 0.141 nan 8.280 nan 0.000 0.450 194 I N 3.707 124.344 120.570 0.112 0.000 2.509 194 I HA 0.417 4.587 4.170 0.000 0.000 0.293 194 I C -1.167 175.039 176.117 0.149 0.000 1.020 194 I CA -0.655 60.693 61.300 0.081 0.000 1.088 194 I CB 1.924 39.946 38.000 0.036 0.000 1.267 194 I HN 0.639 nan 8.210 nan 0.000 0.430 195 D N 4.367 124.844 120.400 0.127 0.000 2.523 195 D HA 0.594 5.234 4.640 0.000 0.000 0.236 195 D C -1.248 175.113 176.300 0.101 0.000 1.094 195 D CA -0.668 53.410 54.000 0.129 0.000 0.942 195 D CB 2.017 42.920 40.800 0.171 0.000 1.447 195 D HN 0.116 nan 8.370 nan 0.000 0.479 196 V N 1.348 121.333 119.914 0.119 0.000 2.347 196 V HA 0.380 4.500 4.120 0.000 0.000 0.280 196 V C -0.401 175.776 176.094 0.139 0.000 1.021 196 V CA -0.847 61.527 62.300 0.124 0.000 0.847 196 V CB 0.900 32.808 31.823 0.141 0.000 0.990 196 V HN 0.584 nan 8.190 nan 0.000 0.444 197 N N 4.031 122.782 118.700 0.084 0.000 2.408 197 N HA 0.328 5.068 4.740 0.000 0.000 0.257 197 N C -0.853 174.660 175.510 0.006 0.000 1.064 197 N CA -0.357 52.724 53.050 0.052 0.000 0.952 197 N CB 1.195 39.706 38.487 0.040 0.000 1.093 197 N HN 0.583 nan 8.380 nan 0.000 0.490 198 L N 5.381 126.575 121.223 -0.048 0.000 2.255 198 L HA 0.473 4.814 4.340 0.000 0.000 0.289 198 L C -1.281 175.505 176.870 -0.139 0.000 1.046 198 L CA -0.475 54.255 54.840 -0.183 0.000 0.816 198 L CB 0.758 42.569 42.059 -0.414 0.000 1.197 198 L HN 0.265 nan 8.230 nan 0.000 0.427 199 V N 6.241 126.105 119.914 -0.084 0.000 2.350 199 V HA 0.497 4.617 4.120 0.000 0.000 0.285 199 V C -0.321 175.769 176.094 -0.006 0.000 1.014 199 V CA -0.668 61.620 62.300 -0.020 0.000 0.831 199 V CB 1.553 33.377 31.823 0.002 0.000 1.000 199 V HN 0.588 nan 8.190 nan 0.000 0.433 200 V N 2.212 122.156 119.914 0.050 0.000 2.448 200 V HA 0.686 4.806 4.120 0.000 0.000 0.295 200 V C -0.467 175.763 176.094 0.227 0.000 1.025 200 V CA -0.780 61.578 62.300 0.097 0.000 0.859 200 V CB 1.625 33.480 31.823 0.053 0.000 0.988 200 V HN 0.826 nan 8.190 nan 0.000 0.431 201 K N 5.259 125.758 120.400 0.164 0.000 2.235 201 K HA 0.728 5.048 4.320 0.000 0.000 0.266 201 K C -1.233 175.498 176.600 0.218 0.000 0.980 201 K CA -0.566 55.800 56.287 0.131 0.000 0.849 201 K CB 1.333 33.853 32.500 0.033 0.000 1.098 201 K HN 0.879 nan 8.250 nan 0.000 0.445 202 F N 1.109 121.052 119.950 -0.012 0.000 2.711 202 F HA 0.627 5.154 4.527 0.000 0.000 0.313 202 F C -1.324 174.500 175.800 0.040 0.000 1.141 202 F CA -1.265 56.740 58.000 0.008 0.000 0.941 202 F CB 1.092 40.101 39.000 0.015 0.000 1.349 202 F HN 0.531 nan 8.300 nan 0.000 0.464 203 R N 0.103 120.742 120.500 0.232 0.000 2.734 203 R HA 0.481 4.821 4.340 0.000 0.000 0.271 203 R C -1.700 174.802 176.300 0.336 0.000 1.021 203 R CA -1.024 55.171 56.100 0.157 0.000 0.893 203 R CB 1.720 32.053 30.300 0.054 0.000 1.244 203 R HN 0.780 nan 8.270 nan 0.000 0.464 204 E N 1.878 122.244 120.200 0.277 0.000 2.417 204 E HA 0.004 4.354 4.350 0.000 0.000 0.261 204 E C -0.018 176.634 176.600 0.087 0.000 1.000 204 E CA -0.051 56.471 56.400 0.203 0.000 0.919 204 E CB 0.793 30.573 29.700 0.135 0.000 0.955 204 E HN 0.301 nan 8.360 nan 0.000 0.455 205 R N 0.000 120.513 120.500 0.022 0.000 2.786 205 R HA 0.000 4.340 4.340 0.000 0.000 0.208 205 R CA 0.000 56.106 56.100 0.011 0.000 0.921 205 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535