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 3eob_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASKTIS KYLAWYQQKP GKAPKLLIYS DATA SEQUENCE GSTLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ HNEYPLTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.310 176.300 0.016 0.000 2.045 1 D CA 0.000 54.013 54.000 0.021 0.000 0.868 1 D CB 0.000 40.812 40.800 0.020 0.000 0.688 2 I N 1.940 122.517 120.570 0.012 0.000 2.586 2 I HA 0.115 4.285 4.170 0.000 0.000 0.288 2 I C -1.107 175.014 176.117 0.006 0.000 1.147 2 I CA -0.520 60.782 61.300 0.003 0.000 1.047 2 I CB 2.423 40.413 38.000 -0.017 0.000 1.244 2 I HN 0.060 nan 8.210 nan 0.000 0.429 3 Q N 5.912 125.719 119.800 0.012 0.000 2.316 3 Q HA 0.567 4.907 4.340 0.000 0.000 0.264 3 Q C -0.815 175.195 176.000 0.018 0.000 0.987 3 Q CA -0.472 55.344 55.803 0.022 0.000 0.852 3 Q CB 2.195 30.951 28.738 0.030 0.000 1.287 3 Q HN 0.369 nan 8.270 nan 0.000 0.448 4 M N 2.165 121.777 119.600 0.020 0.000 2.080 4 M HA 0.357 4.837 4.480 0.000 0.000 0.350 4 M C -0.617 175.707 176.300 0.039 0.000 1.173 4 M CA -0.268 55.038 55.300 0.010 0.000 1.052 4 M CB 0.676 33.265 32.600 -0.019 0.000 1.577 4 M HN 0.386 nan 8.290 nan 0.000 0.455 5 T N 3.329 117.910 114.554 0.045 0.000 2.801 5 T HA 0.396 4.746 4.350 0.000 0.000 0.306 5 T C 0.173 174.917 174.700 0.074 0.000 1.020 5 T CA -0.478 61.657 62.100 0.059 0.000 0.948 5 T CB 0.952 69.854 68.868 0.057 0.000 0.962 5 T HN 0.525 nan 8.240 nan 0.000 0.465 6 Q N 1.817 121.666 119.800 0.081 0.000 2.260 6 Q HA 0.580 4.920 4.340 0.000 0.000 0.242 6 Q C -0.683 175.380 176.000 0.105 0.000 0.932 6 Q CA -0.377 55.493 55.803 0.112 0.000 0.891 6 Q CB 0.806 29.614 28.738 0.117 0.000 1.222 6 Q HN 0.628 nan 8.270 nan 0.000 0.453 7 S N 3.313 119.087 115.700 0.122 0.000 2.614 7 S HA 0.515 4.985 4.470 0.000 0.000 0.275 7 S C -2.645 172.006 174.600 0.085 0.000 1.161 7 S CA -0.951 57.303 58.200 0.090 0.000 0.969 7 S CB 1.883 65.131 63.200 0.079 0.000 1.059 7 S HN 0.514 nan 8.310 nan 0.000 0.482 8 P HA 0.500 nan 4.420 nan 0.000 0.288 8 P C 0.310 177.643 177.300 0.056 0.000 1.297 8 P CA -0.718 62.415 63.100 0.055 0.000 0.864 8 P CB 1.220 32.945 31.700 0.043 0.000 1.237 9 S N -0.420 115.310 115.700 0.050 0.000 2.387 9 S HA -0.054 4.416 4.470 0.000 0.000 0.230 9 S C 0.967 175.594 174.600 0.045 0.000 1.035 9 S CA 1.535 59.762 58.200 0.046 0.000 1.014 9 S CB -0.548 62.679 63.200 0.045 0.000 0.836 9 S HN 0.772 nan 8.310 nan 0.000 0.466 10 S N -0.173 115.558 115.700 0.051 0.000 2.552 10 S HA 0.691 5.161 4.470 0.000 0.000 0.272 10 S C -1.411 173.224 174.600 0.059 0.000 1.150 10 S CA -1.265 56.971 58.200 0.061 0.000 0.849 10 S CB 1.955 65.197 63.200 0.071 0.000 1.113 10 S HN 0.431 nan 8.310 nan 0.000 0.458 11 L N -1.962 119.301 121.223 0.067 0.000 2.545 11 L HA 0.942 5.282 4.340 0.000 0.000 0.258 11 L C -1.205 175.711 176.870 0.077 0.000 0.942 11 L CA -0.536 54.338 54.840 0.056 0.000 0.855 11 L CB 1.852 43.928 42.059 0.027 0.000 1.374 11 L HN 0.590 nan 8.230 nan 0.000 0.411 12 S N 1.456 117.200 115.700 0.074 0.000 2.456 12 S HA 0.957 5.427 4.470 0.000 0.000 0.316 12 S C -0.313 174.320 174.600 0.056 0.000 1.089 12 S CA -0.085 58.170 58.200 0.091 0.000 1.101 12 S CB 1.424 64.691 63.200 0.112 0.000 0.995 12 S HN 1.095 nan 8.310 nan 0.000 0.468 13 A N 2.149 124.996 122.820 0.044 0.000 2.454 13 A HA 0.844 5.165 4.320 0.000 0.000 0.302 13 A C -0.073 177.512 177.584 0.002 0.000 1.079 13 A CA -0.711 51.333 52.037 0.011 0.000 0.731 13 A CB 1.598 20.589 19.000 -0.016 0.000 1.299 13 A HN 0.623 nan 8.150 nan 0.000 0.413 14 S N 0.166 115.859 115.700 -0.012 0.000 2.632 14 S HA 0.470 4.940 4.470 0.000 0.000 0.271 14 S C 0.073 174.649 174.600 -0.040 0.000 1.260 14 S CA -0.437 57.747 58.200 -0.027 0.000 1.010 14 S CB 0.542 63.728 63.200 -0.023 0.000 0.965 14 S HN 0.989 nan 8.310 nan 0.000 0.534 15 V N 3.725 123.608 119.914 -0.051 0.000 2.540 15 V HA 0.446 4.566 4.120 0.000 0.000 0.297 15 V C 1.659 177.724 176.094 -0.050 0.000 1.024 15 V CA 1.091 63.359 62.300 -0.052 0.000 1.105 15 V CB -0.242 31.547 31.823 -0.057 0.000 0.938 15 V HN 1.331 nan 8.190 nan 0.000 0.482 16 G N 3.659 112.426 108.800 -0.056 0.000 2.201 16 G HA2 -0.164 3.796 3.960 0.000 0.000 0.212 16 G HA3 -0.164 3.796 3.960 0.000 0.000 0.212 16 G C -0.170 174.695 174.900 -0.059 0.000 0.994 16 G CA -0.063 45.004 45.100 -0.055 0.000 0.644 16 G HN 0.678 nan 8.290 nan 0.000 0.508 17 D N -0.146 120.218 120.400 -0.060 0.000 2.348 17 D HA 0.566 5.206 4.640 0.000 0.000 0.249 17 D C 0.638 176.890 176.300 -0.081 0.000 1.110 17 D CA -0.290 53.675 54.000 -0.059 0.000 0.967 17 D CB 0.721 41.493 40.800 -0.047 0.000 1.139 17 D HN 0.317 nan 8.370 nan 0.000 0.466 18 R N 0.774 121.226 120.500 -0.079 0.000 2.229 18 R HA 0.455 4.795 4.340 0.000 0.000 0.328 18 R C -1.273 174.964 176.300 -0.105 0.000 1.009 18 R CA -0.519 55.521 56.100 -0.100 0.000 0.864 18 R CB 0.464 30.713 30.300 -0.085 0.000 1.085 18 R HN 0.160 nan 8.270 nan 0.000 0.453 19 V N 3.641 123.470 119.914 -0.143 0.000 2.532 19 V HA 0.448 4.568 4.120 0.000 0.000 0.295 19 V C -0.171 175.823 176.094 -0.167 0.000 1.041 19 V CA -0.572 61.640 62.300 -0.147 0.000 0.926 19 V CB 1.890 33.605 31.823 -0.180 0.000 0.992 19 V HN 0.960 nan 8.190 nan 0.000 0.457 20 T N 2.440 116.915 114.554 -0.131 0.000 2.965 20 T HA 0.715 5.065 4.350 0.000 0.000 0.306 20 T C -0.885 173.760 174.700 -0.092 0.000 0.991 20 T CA -0.371 61.654 62.100 -0.125 0.000 1.001 20 T CB 0.820 69.639 68.868 -0.082 0.000 0.984 20 T HN 0.316 nan 8.240 nan 0.000 0.446 21 I N 3.561 124.057 120.570 -0.124 0.000 2.441 21 I HA 0.559 4.729 4.170 0.000 0.000 0.295 21 I C 0.503 176.684 176.117 0.106 0.000 0.994 21 I CA -0.764 60.526 61.300 -0.017 0.000 1.144 21 I CB 2.211 40.186 38.000 -0.041 0.000 1.314 21 I HN 0.855 nan 8.210 nan 0.000 0.445 22 T N 1.607 116.285 114.554 0.206 0.000 2.885 22 T HA 0.536 4.887 4.350 0.000 0.000 0.285 22 T C -0.861 174.053 174.700 0.356 0.000 1.019 22 T CA -0.708 61.571 62.100 0.298 0.000 1.010 22 T CB 1.643 70.618 68.868 0.177 0.000 1.022 22 T HN 0.576 nan 8.240 nan 0.000 0.466 23 c N 3.155 121.991 118.600 0.394 0.000 2.364 23 c HA 0.786 5.356 4.570 0.000 0.000 0.324 23 c C -0.029 174.179 174.090 0.196 0.000 1.234 23 c CA -0.810 55.630 56.329 0.186 0.000 1.417 23 c CB 0.230 42.672 42.510 -0.114 0.000 2.101 23 c HN 1.151 nan 8.230 nan 0.000 0.466 24 R N 3.980 124.563 120.500 0.139 0.000 2.562 24 R HA 0.867 5.207 4.340 0.000 0.000 0.298 24 R C -0.509 175.852 176.300 0.101 0.000 0.961 24 R CA -0.312 55.878 56.100 0.151 0.000 0.881 24 R CB 1.279 31.645 30.300 0.111 0.000 1.159 24 R HN 0.651 nan 8.270 nan 0.000 0.450 25 A N 1.640 124.534 122.820 0.123 0.000 2.279 25 A HA 0.300 4.620 4.320 0.000 0.000 0.303 25 A C 1.137 178.753 177.584 0.054 0.000 1.108 25 A CA -0.240 51.839 52.037 0.069 0.000 0.830 25 A CB 1.336 20.386 19.000 0.085 0.000 1.106 25 A HN 0.983 nan 8.150 nan 0.000 0.493 26 S N 0.528 116.248 115.700 0.033 0.000 2.351 26 S HA -0.069 4.402 4.470 0.000 0.000 0.220 26 S C 0.790 175.408 174.600 0.029 0.000 1.035 26 S CA 1.819 60.035 58.200 0.028 0.000 1.031 26 S CB -0.301 62.911 63.200 0.020 0.000 0.928 26 S HN 0.660 nan 8.310 nan 0.000 0.433 27 K N 0.709 121.126 120.400 0.027 0.000 2.443 27 K HA 0.440 4.760 4.320 0.000 0.000 0.251 27 K C -0.732 175.890 176.600 0.036 0.000 0.972 27 K CA -0.392 55.910 56.287 0.026 0.000 0.833 27 K CB 1.521 34.032 32.500 0.018 0.000 1.317 27 K HN 0.143 nan 8.250 nan 0.000 0.441 28 T N 1.541 116.115 114.554 0.034 0.000 2.819 28 T HA 0.014 4.364 4.350 0.000 0.000 0.282 28 T C 0.795 175.528 174.700 0.054 0.000 1.013 28 T CA 0.423 62.550 62.100 0.045 0.000 1.159 28 T CB -0.254 68.627 68.868 0.022 0.000 1.007 28 T HN 0.530 nan 8.240 nan 0.000 0.514 29 I N 2.291 122.918 120.570 0.095 0.000 3.707 29 I HA 0.433 4.603 4.170 0.000 0.000 0.330 29 I C 0.759 176.940 176.117 0.106 0.000 1.572 29 I CA -0.861 60.481 61.300 0.071 0.000 1.104 29 I CB -0.374 37.634 38.000 0.013 0.000 1.240 29 I HN 0.690 nan 8.210 nan 0.000 0.475 30 S N 2.734 118.486 115.700 0.087 0.000 3.820 30 S HA -0.274 4.196 4.470 0.000 0.000 0.628 30 S C 1.068 175.700 174.600 0.053 0.000 2.302 30 S CA 1.807 60.007 58.200 0.001 0.000 3.868 30 S CB -0.622 62.531 63.200 -0.079 0.000 0.241 30 S HN 0.863 nan 8.310 nan 0.000 0.946 31 K N 0.213 120.492 120.400 -0.202 0.000 2.354 31 K HA 0.212 4.532 4.320 0.000 0.000 0.194 31 K C 0.004 176.546 176.600 -0.096 0.000 1.038 31 K CA 0.302 56.550 56.287 -0.064 0.000 1.052 31 K CB -0.046 32.297 32.500 -0.262 0.000 0.861 31 K HN 0.571 nan 8.250 nan 0.000 0.535 32 Y N 2.380 122.627 120.300 -0.087 0.000 2.576 32 Y HA 0.172 4.722 4.550 0.000 0.000 0.348 32 Y C -0.263 175.187 175.900 -0.750 0.000 1.212 32 Y CA -0.760 57.015 58.100 -0.541 0.000 1.683 32 Y CB 0.017 38.021 38.460 -0.760 0.000 1.484 32 Y HN 0.089 nan 8.280 nan 0.000 0.477 33 L N 2.500 123.509 121.223 -0.357 0.000 2.445 33 L HA 0.921 5.261 4.340 0.000 0.000 0.262 33 L C -1.112 175.726 176.870 -0.054 0.000 0.974 33 L CA -0.575 53.989 54.840 -0.459 0.000 0.822 33 L CB 1.815 43.190 42.059 -1.140 0.000 1.339 33 L HN 0.389 nan 8.230 nan 0.000 0.409 34 A N 2.741 125.493 122.820 -0.113 0.000 2.423 34 A HA 0.869 5.189 4.320 0.000 0.000 0.304 34 A C -2.202 175.186 177.584 -0.327 0.000 1.104 34 A CA -0.451 51.532 52.037 -0.089 0.000 0.757 34 A CB 1.024 19.936 19.000 -0.145 0.000 1.313 34 A HN 0.680 nan 8.150 nan 0.000 0.423 35 W N -0.134 121.004 121.300 -0.270 0.000 2.785 35 W HA 0.649 5.309 4.660 0.000 0.000 0.333 35 W C -1.295 175.026 176.519 -0.329 0.000 1.062 35 W CA 0.009 57.258 57.345 -0.160 0.000 1.233 35 W CB 1.461 30.927 29.460 0.010 0.000 1.413 35 W HN 0.595 nan 8.180 nan 0.000 0.489 36 Y N 1.341 121.877 120.300 0.392 0.000 2.409 36 Y HA 0.340 4.890 4.550 0.000 0.000 0.339 36 Y C 0.156 176.135 175.900 0.132 0.000 1.033 36 Y CA -1.223 57.019 58.100 0.237 0.000 1.094 36 Y CB 1.982 40.573 38.460 0.219 0.000 1.210 36 Y HN 0.301 nan 8.280 nan 0.000 0.456 37 Q N 3.810 123.659 119.800 0.082 0.000 2.425 37 Q HA 0.224 4.564 4.340 0.000 0.000 0.254 37 Q C -1.254 174.647 176.000 -0.165 0.000 1.032 37 Q CA -0.657 54.948 55.803 -0.330 0.000 0.798 37 Q CB 1.014 29.527 28.738 -0.375 0.000 1.210 37 Q HN 0.775 nan 8.270 nan 0.000 0.491 38 Q N 4.588 124.328 119.800 -0.100 0.000 2.340 38 Q HA 0.256 4.596 4.340 0.000 0.000 0.259 38 Q C -0.753 175.182 176.000 -0.107 0.000 0.964 38 Q CA -0.595 55.189 55.803 -0.032 0.000 0.900 38 Q CB 0.913 29.709 28.738 0.097 0.000 1.228 38 Q HN 0.451 nan 8.270 nan 0.000 0.449 39 K N 3.523 123.862 120.400 -0.102 0.000 2.318 39 K HA 0.418 4.738 4.320 0.000 0.000 0.243 39 K C -2.390 174.166 176.600 -0.074 0.000 1.047 39 K CA -1.753 54.465 56.287 -0.115 0.000 0.937 39 K CB -0.189 32.280 32.500 -0.051 0.000 1.225 39 K HN 0.493 nan 8.250 nan 0.000 0.506 40 P HA 0.052 nan 4.420 nan 0.000 0.276 40 P C 0.570 177.873 177.300 0.005 0.000 1.230 40 P CA 0.542 63.642 63.100 -0.000 0.000 0.776 40 P CB 0.455 32.193 31.700 0.064 0.000 0.888 41 G N 2.317 111.117 108.800 -0.000 0.000 2.366 41 G HA2 -0.325 3.635 3.960 0.000 0.000 0.263 41 G HA3 -0.325 3.635 3.960 0.000 0.000 0.263 41 G C 0.348 175.237 174.900 -0.020 0.000 0.986 41 G CA 0.552 45.648 45.100 -0.008 0.000 0.632 41 G HN 0.536 nan 8.290 nan 0.000 0.555 42 K N 0.485 120.872 120.400 -0.021 0.000 2.127 42 K HA 0.697 5.017 4.320 0.000 0.000 0.240 42 K C 0.506 177.080 176.600 -0.043 0.000 1.024 42 K CA -0.170 56.101 56.287 -0.026 0.000 0.918 42 K CB 1.053 33.543 32.500 -0.017 0.000 1.108 42 K HN 0.405 nan 8.250 nan 0.000 0.485 43 A N 1.967 124.759 122.820 -0.045 0.000 2.331 43 A HA 0.366 4.686 4.320 0.000 0.000 0.283 43 A C -2.244 175.306 177.584 -0.056 0.000 1.142 43 A CA -1.402 50.596 52.037 -0.065 0.000 0.812 43 A CB -0.253 18.710 19.000 -0.062 0.000 1.074 43 A HN 0.387 nan 8.150 nan 0.000 0.497 44 P HA 0.078 nan 4.420 nan 0.000 0.267 44 P C -0.360 176.969 177.300 0.049 0.000 1.195 44 P CA 0.356 63.437 63.100 -0.032 0.000 0.773 44 P CB 0.380 31.986 31.700 -0.158 0.000 0.837 45 K N 1.418 121.901 120.400 0.139 0.000 2.385 45 K HA 0.489 4.810 4.320 0.000 0.000 0.248 45 K C -1.135 175.605 176.600 0.233 0.000 0.955 45 K CA -0.863 55.506 56.287 0.138 0.000 0.816 45 K CB 1.130 33.645 32.500 0.025 0.000 1.250 45 K HN 0.317 nan 8.250 nan 0.000 0.434 46 L N 6.126 127.434 121.223 0.142 0.000 2.276 46 L HA 0.244 4.584 4.340 0.000 0.000 0.286 46 L C 0.061 176.893 176.870 -0.064 0.000 1.061 46 L CA -0.064 54.781 54.840 0.009 0.000 0.807 46 L CB 0.731 42.818 42.059 0.047 0.000 1.177 46 L HN 0.822 nan 8.230 nan 0.000 0.429 47 L N 5.103 126.254 121.223 -0.120 0.000 2.614 47 L HA 0.308 4.648 4.340 0.000 0.000 0.185 47 L C -0.087 176.742 176.870 -0.070 0.000 1.098 47 L CA 0.039 54.776 54.840 -0.171 0.000 0.852 47 L CB 0.425 42.317 42.059 -0.279 0.000 1.213 47 L HN 0.425 nan 8.230 nan 0.000 0.491 48 I N -0.321 120.254 120.570 0.007 0.000 2.646 48 I HA 0.356 4.526 4.170 0.000 0.000 0.299 48 I C -1.004 175.186 176.117 0.123 0.000 1.036 48 I CA -0.767 60.563 61.300 0.050 0.000 1.074 48 I CB 1.684 39.777 38.000 0.155 0.000 1.258 48 I HN 0.089 nan 8.210 nan 0.000 0.430 49 Y N 0.507 120.835 120.300 0.048 0.000 2.588 49 Y HA 0.559 5.109 4.550 0.000 0.000 0.343 49 Y C 0.496 176.505 175.900 0.181 0.000 1.065 49 Y CA -1.353 56.769 58.100 0.036 0.000 1.038 49 Y CB 1.449 39.845 38.460 -0.108 0.000 1.297 49 Y HN 0.530 nan 8.280 nan 0.000 0.467 50 S N 1.341 117.424 115.700 0.638 0.000 3.581 50 S HA -0.089 4.381 4.470 0.000 0.000 0.354 50 S C 1.235 175.958 174.600 0.204 0.000 1.059 50 S CA 1.810 60.314 58.200 0.506 0.000 1.060 50 S CB -1.647 61.851 63.200 0.497 0.000 0.908 50 S HN 2.311 nan 8.310 nan 0.000 0.475 51 G N 0.012 108.938 108.800 0.211 0.000 3.329 51 G HA2 -0.365 3.595 3.960 0.000 0.000 0.220 51 G HA3 -0.365 3.595 3.960 0.000 0.000 0.220 51 G C 0.470 175.498 174.900 0.214 0.000 1.358 51 G CA 0.770 46.024 45.100 0.256 0.000 0.856 51 G HN 2.098 nan 8.290 nan 0.000 0.551 52 S N -0.180 115.568 115.700 0.080 0.000 2.941 52 S HA 0.560 5.030 4.470 0.000 0.000 0.248 52 S C -0.186 174.363 174.600 -0.085 0.000 0.962 52 S CA 0.843 59.056 58.200 0.022 0.000 1.092 52 S CB 0.689 63.904 63.200 0.026 0.000 1.113 52 S HN 0.893 nan 8.310 nan 0.000 0.512 53 T N 2.618 117.037 114.554 -0.224 0.000 2.771 53 T HA 0.538 4.888 4.350 0.000 0.000 0.281 53 T C -0.345 174.114 174.700 -0.403 0.000 0.982 53 T CA -0.437 61.414 62.100 -0.414 0.000 0.978 53 T CB 1.239 69.613 68.868 -0.822 0.000 0.930 53 T HN 0.354 nan 8.240 nan 0.000 0.447 54 L N 3.371 124.469 121.223 -0.207 0.000 2.290 54 L HA 0.348 4.689 4.340 0.000 0.000 0.284 54 L C 0.593 177.443 176.870 -0.034 0.000 1.078 54 L CA -0.640 54.143 54.840 -0.095 0.000 0.815 54 L CB 1.006 43.048 42.059 -0.028 0.000 1.162 54 L HN 0.563 nan 8.230 nan 0.000 0.435 55 Q N 2.956 122.783 119.800 0.045 0.000 2.311 55 Q HA 0.098 4.438 4.340 0.000 0.000 0.272 55 Q C 0.161 176.206 176.000 0.076 0.000 1.012 55 Q CA -0.107 55.789 55.803 0.155 0.000 0.891 55 Q CB 0.974 29.791 28.738 0.132 0.000 1.201 55 Q HN 0.648 nan 8.270 nan 0.000 0.391 56 S N 3.191 118.942 115.700 0.086 0.000 2.593 56 S HA 0.299 4.769 4.470 0.000 0.000 0.300 56 S C 1.069 175.690 174.600 0.035 0.000 1.267 56 S CA 0.337 58.568 58.200 0.052 0.000 1.065 56 S CB 0.114 63.343 63.200 0.049 0.000 0.807 56 S HN 1.489 nan 8.310 nan 0.000 0.499 57 G N 1.883 110.701 108.800 0.030 0.000 2.254 57 G HA2 -0.233 3.727 3.960 0.000 0.000 0.225 57 G HA3 -0.233 3.727 3.960 0.000 0.000 0.225 57 G C 0.055 174.970 174.900 0.025 0.000 1.003 57 G CA -0.208 44.907 45.100 0.026 0.000 0.622 57 G HN 1.396 nan 8.290 nan 0.000 0.507 58 V N 3.230 123.151 119.914 0.011 0.000 2.508 58 V HA 0.393 4.513 4.120 0.000 0.000 0.281 58 V C -1.321 174.822 176.094 0.082 0.000 1.041 58 V CA -0.988 61.308 62.300 -0.006 0.000 1.016 58 V CB 0.890 32.659 31.823 -0.090 0.000 0.984 58 V HN 0.214 nan 8.190 nan 0.000 0.478 59 P HA 0.032 nan 4.420 nan 0.000 0.262 59 P C 0.852 178.292 177.300 0.234 0.000 1.182 59 P CA 0.209 63.439 63.100 0.217 0.000 0.761 59 P CB 0.420 32.299 31.700 0.298 0.000 0.795 60 S N 3.409 119.182 115.700 0.122 0.000 2.500 60 S HA -0.195 4.275 4.470 0.000 0.000 0.239 60 S C 1.457 176.096 174.600 0.064 0.000 0.989 60 S CA 0.570 58.822 58.200 0.087 0.000 0.951 60 S CB -0.702 62.523 63.200 0.042 0.000 0.759 60 S HN 0.578 nan 8.310 nan 0.000 0.523 61 R N 0.274 120.795 120.500 0.036 0.000 2.285 61 R HA 0.093 4.433 4.340 0.000 0.000 0.213 61 R C -0.348 175.854 176.300 -0.165 0.000 1.068 61 R CA 0.478 56.520 56.100 -0.097 0.000 1.004 61 R CB -0.576 29.614 30.300 -0.182 0.000 0.873 61 R HN 0.374 nan 8.270 nan 0.000 0.467 62 F N 1.041 120.963 119.950 -0.047 0.000 2.404 62 F HA 0.339 4.866 4.527 0.000 0.000 0.345 62 F C 0.275 176.024 175.800 -0.086 0.000 1.110 62 F CA -0.305 57.651 58.000 -0.073 0.000 1.130 62 F CB 1.857 40.833 39.000 -0.040 0.000 1.129 62 F HN -0.084 nan 8.300 nan 0.000 0.500 63 S N 2.107 117.843 115.700 0.059 0.000 2.572 63 S HA 0.755 5.225 4.470 0.000 0.000 0.274 63 S C -0.357 174.206 174.600 -0.062 0.000 1.150 63 S CA -0.558 57.639 58.200 -0.005 0.000 0.944 63 S CB 1.133 64.316 63.200 -0.029 0.000 1.071 63 S HN 0.882 nan 8.310 nan 0.000 0.479 64 G N 1.690 110.468 108.800 -0.038 0.000 2.521 64 G HA2 0.813 4.773 3.960 0.000 0.000 0.323 64 G HA3 0.813 4.773 3.960 0.000 0.000 0.323 64 G C -0.666 174.261 174.900 0.044 0.000 1.211 64 G CA -0.278 44.812 45.100 -0.018 0.000 0.979 64 G HN 1.535 nan 8.290 nan 0.000 0.490 65 S N -2.271 113.506 115.700 0.128 0.000 2.627 65 S HA 0.796 5.266 4.470 0.000 0.000 0.268 65 S C -0.278 174.407 174.600 0.142 0.000 1.130 65 S CA 0.169 58.428 58.200 0.098 0.000 0.819 65 S CB 1.179 64.395 63.200 0.027 0.000 1.100 65 S HN 2.716 nan 8.310 nan 0.000 0.465 66 G N -0.184 108.609 108.800 -0.011 0.000 2.629 66 G HA2 0.426 4.386 3.960 0.000 0.000 0.686 66 G HA3 0.426 4.386 3.960 0.000 0.000 0.686 66 G C -0.528 174.049 174.900 -0.538 0.000 1.232 66 G CA -0.055 44.898 45.100 -0.246 0.000 0.803 66 G HN 1.906 nan 8.290 nan 0.000 0.638 67 S N -0.543 114.699 115.700 -0.764 0.000 2.638 67 S HA 0.965 5.435 4.470 0.000 0.000 0.274 67 S C 1.147 175.346 174.600 -0.669 0.000 1.157 67 S CA 1.293 59.095 58.200 -0.664 0.000 0.826 67 S CB 1.161 64.198 63.200 -0.272 0.000 1.139 67 S HN 2.978 nan 8.310 nan 0.000 0.474 68 G N 1.913 110.521 108.800 -0.320 0.000 2.557 68 G HA2 -0.348 3.612 3.960 0.000 0.000 0.292 68 G HA3 -0.348 3.612 3.960 0.000 0.000 0.292 68 G C 0.972 175.855 174.900 -0.028 0.000 1.162 68 G CA 1.627 46.646 45.100 -0.136 0.000 0.964 68 G HN 1.809 nan 8.290 nan 0.000 0.541 69 T N -1.893 112.627 114.554 -0.057 0.000 3.015 69 T HA 0.345 4.695 4.350 0.000 0.000 0.250 69 T C 0.430 175.182 174.700 0.086 0.000 1.057 69 T CA 1.232 63.374 62.100 0.071 0.000 1.066 69 T CB 0.440 69.331 68.868 0.038 0.000 0.959 69 T HN 0.501 nan 8.240 nan 0.000 0.488 70 D N 0.835 121.161 120.400 -0.122 0.000 2.217 70 D HA 0.585 5.225 4.640 0.000 0.000 0.243 70 D C -1.273 174.873 176.300 -0.256 0.000 1.054 70 D CA -0.265 53.702 54.000 -0.055 0.000 0.838 70 D CB 1.555 42.321 40.800 -0.058 0.000 1.162 70 D HN 0.176 nan 8.370 nan 0.000 0.472 71 F N -0.121 119.890 119.950 0.101 0.000 2.629 71 F HA 0.467 4.994 4.527 0.000 0.000 0.316 71 F C 0.269 176.220 175.800 0.253 0.000 1.081 71 F CA -0.529 57.575 58.000 0.173 0.000 0.954 71 F CB 2.438 41.570 39.000 0.220 0.000 1.337 71 F HN -0.043 nan 8.300 nan 0.000 0.474 72 T N 2.134 116.955 114.554 0.446 0.000 3.041 72 T HA 0.468 4.818 4.350 0.000 0.000 0.321 72 T C -1.952 172.731 174.700 -0.028 0.000 1.184 72 T CA -0.446 61.788 62.100 0.224 0.000 1.050 72 T CB 1.855 70.773 68.868 0.082 0.000 1.159 72 T HN 0.509 nan 8.240 nan 0.000 0.469 73 L N 3.251 124.212 121.223 -0.438 0.000 2.280 73 L HA 0.717 5.057 4.340 0.000 0.000 0.287 73 L C -0.535 176.073 176.870 -0.435 0.000 1.023 73 L CA 0.239 54.607 54.840 -0.786 0.000 0.819 73 L CB 1.200 42.186 42.059 -1.787 0.000 1.212 73 L HN 0.640 nan 8.230 nan 0.000 0.420 74 T N 6.606 120.990 114.554 -0.284 0.000 2.786 74 T HA 0.552 4.902 4.350 0.000 0.000 0.283 74 T C -0.087 174.471 174.700 -0.237 0.000 0.992 74 T CA -0.079 61.888 62.100 -0.221 0.000 0.954 74 T CB 0.740 69.520 68.868 -0.146 0.000 0.934 74 T HN 0.423 nan 8.240 nan 0.000 0.440 75 I N 2.686 123.076 120.570 -0.300 0.000 2.307 75 I HA 0.281 4.451 4.170 0.000 0.000 0.287 75 I C 0.640 176.577 176.117 -0.300 0.000 1.054 75 I CA -0.483 60.566 61.300 -0.417 0.000 1.218 75 I CB 1.092 38.768 38.000 -0.540 0.000 1.398 75 I HN 0.477 nan 8.210 nan 0.000 0.475 76 S N 4.524 120.078 115.700 -0.243 0.000 2.416 76 S HA 0.301 4.771 4.470 0.000 0.000 0.287 76 S C 0.260 174.761 174.600 -0.166 0.000 1.139 76 S CA -0.101 57.998 58.200 -0.169 0.000 1.058 76 S CB -0.130 62.998 63.200 -0.119 0.000 0.967 76 S HN 0.711 nan 8.310 nan 0.000 0.495 77 S N 2.893 118.505 115.700 -0.145 0.000 4.185 77 S HA -0.135 4.335 4.470 0.000 0.000 0.461 77 S C -0.437 174.080 174.600 -0.139 0.000 0.843 77 S CA -0.366 57.762 58.200 -0.120 0.000 1.200 77 S CB -1.726 61.416 63.200 -0.097 0.000 0.770 77 S HN 0.898 nan 8.310 nan 0.000 0.598 78 L N 2.762 123.901 121.223 -0.141 0.000 2.667 78 L HA 0.053 4.393 4.340 0.000 0.000 0.278 78 L C 0.783 177.604 176.870 -0.082 0.000 1.217 78 L CA 1.488 56.250 54.840 -0.130 0.000 0.935 78 L CB 0.383 42.383 42.059 -0.098 0.000 1.193 78 L HN 0.475 nan 8.230 nan 0.000 0.493 79 Q N 7.206 126.966 119.800 -0.066 0.000 2.180 79 Q HA 0.360 4.700 4.340 0.000 0.000 0.241 79 Q C -1.686 174.316 176.000 0.004 0.000 0.970 79 Q CA -1.611 54.175 55.803 -0.028 0.000 0.919 79 Q CB 0.930 29.660 28.738 -0.014 0.000 1.222 79 Q HN 0.453 nan 8.270 nan 0.000 0.482 80 P HA -0.129 nan 4.420 nan 0.000 0.221 80 P C -0.050 177.287 177.300 0.062 0.000 1.150 80 P CA 1.279 64.380 63.100 0.002 0.000 0.800 80 P CB 0.411 32.091 31.700 -0.034 0.000 0.787 81 E N -0.068 120.178 120.200 0.076 0.000 2.502 81 E HA -0.021 4.329 4.350 0.000 0.000 0.194 81 E C 0.550 177.256 176.600 0.177 0.000 1.062 81 E CA 0.429 56.899 56.400 0.117 0.000 0.867 81 E CB -0.579 29.177 29.700 0.093 0.000 0.888 81 E HN 0.277 nan 8.360 nan 0.000 0.510 82 D N 0.398 120.912 120.400 0.192 0.000 2.491 82 D HA 0.015 4.655 4.640 0.000 0.000 0.228 82 D C -0.710 175.783 176.300 0.323 0.000 1.183 82 D CA -0.232 53.934 54.000 0.277 0.000 0.827 82 D CB -0.258 40.662 40.800 0.200 0.000 0.989 82 D HN 0.138 nan 8.370 nan 0.000 0.494 83 F N 2.355 122.385 119.950 0.133 0.000 2.405 83 F HA 0.470 4.997 4.527 0.000 0.000 0.358 83 F C -0.227 175.648 175.800 0.125 0.000 1.151 83 F CA -0.710 57.360 58.000 0.116 0.000 1.161 83 F CB 0.103 39.125 39.000 0.037 0.000 1.245 83 F HN -0.005 nan 8.300 nan 0.000 0.545 84 A N 3.247 125.860 122.820 -0.346 0.000 2.522 84 A HA 0.548 4.869 4.320 0.000 0.000 0.291 84 A C -0.825 176.627 177.584 -0.221 0.000 1.039 84 A CA -0.877 50.892 52.037 -0.446 0.000 0.643 84 A CB 0.462 19.267 19.000 -0.325 0.000 1.310 84 A HN 0.478 nan 8.150 nan 0.000 0.436 85 T N 1.170 115.581 114.554 -0.239 0.000 2.856 85 T HA 0.545 4.895 4.350 0.000 0.000 0.292 85 T C -1.145 173.421 174.700 -0.223 0.000 0.980 85 T CA 0.552 62.567 62.100 -0.143 0.000 1.091 85 T CB 0.035 68.816 68.868 -0.146 0.000 0.936 85 T HN 0.338 nan 8.240 nan 0.000 0.503 86 Y N 2.058 122.295 120.300 -0.105 0.000 2.356 86 Y HA 0.441 4.991 4.550 0.000 0.000 0.334 86 Y C -0.253 175.686 175.900 0.064 0.000 0.958 86 Y CA -1.236 56.922 58.100 0.096 0.000 1.196 86 Y CB 0.462 39.038 38.460 0.194 0.000 1.137 86 Y HN 0.587 nan 8.280 nan 0.000 0.485 87 Y N 1.867 122.393 120.300 0.376 0.000 2.403 87 Y HA 0.562 5.112 4.550 0.000 0.000 0.323 87 Y C 0.446 176.535 175.900 0.315 0.000 1.226 87 Y CA -1.045 57.252 58.100 0.328 0.000 1.235 87 Y CB 1.335 39.955 38.460 0.267 0.000 1.248 87 Y HN 0.678 nan 8.280 nan 0.000 0.489 88 c N 2.398 121.116 118.600 0.197 0.000 2.634 88 c HA 0.783 5.353 4.570 0.000 0.000 0.313 88 c C -1.151 172.850 174.090 -0.148 0.000 1.198 88 c CA -0.458 55.659 56.329 -0.354 0.000 1.605 88 c CB 1.482 43.288 42.510 -1.173 0.000 2.196 88 c HN 0.907 nan 8.230 nan 0.000 0.486 89 Q N 2.437 122.066 119.800 -0.284 0.000 2.315 89 Q HA 0.485 4.825 4.340 0.000 0.000 0.273 89 Q C -1.560 174.230 176.000 -0.350 0.000 1.053 89 Q CA -0.099 55.462 55.803 -0.402 0.000 0.817 89 Q CB 2.264 30.635 28.738 -0.612 0.000 1.326 89 Q HN 0.943 nan 8.270 nan 0.000 0.423 90 Q N 1.844 121.434 119.800 -0.351 0.000 2.296 90 Q HA 0.290 4.631 4.340 0.000 0.000 0.257 90 Q C -0.880 174.987 176.000 -0.221 0.000 0.942 90 Q CA -0.172 55.451 55.803 -0.300 0.000 0.939 90 Q CB 0.447 29.024 28.738 -0.269 0.000 1.198 90 Q HN 0.684 nan 8.270 nan 0.000 0.429 91 H N 0.462 119.404 119.070 -0.214 0.000 2.452 91 H HA 0.378 4.934 4.556 0.000 0.000 0.240 91 H C -0.282 174.888 175.328 -0.263 0.000 1.498 91 H CA -0.533 55.371 56.048 -0.241 0.000 1.142 91 H CB 0.107 29.755 29.762 -0.190 0.000 1.599 91 H HN 0.844 nan 8.280 nan 0.000 0.527 92 N N 0.838 119.360 118.700 -0.297 0.000 2.460 92 N HA -0.018 4.722 4.740 0.000 0.000 0.193 92 N C -0.223 175.136 175.510 -0.252 0.000 1.080 92 N CA 0.256 53.167 53.050 -0.231 0.000 0.869 92 N CB 0.908 39.356 38.487 -0.064 0.000 1.201 92 N HN 0.741 nan 8.380 nan 0.000 0.457 93 E N -0.970 119.054 120.200 -0.293 0.000 2.423 93 E HA 0.186 4.536 4.350 0.000 0.000 0.280 93 E C -1.665 174.732 176.600 -0.337 0.000 1.030 93 E CA -0.876 55.350 56.400 -0.289 0.000 0.812 93 E CB 0.744 30.385 29.700 -0.098 0.000 1.313 93 E HN 0.006 nan 8.360 nan 0.000 0.456 94 Y N 0.474 120.756 120.300 -0.030 0.000 2.403 94 Y HA 0.462 5.012 4.550 0.000 0.000 0.323 94 Y C -1.658 174.231 175.900 -0.018 0.000 1.226 94 Y CA -1.609 56.475 58.100 -0.026 0.000 1.235 94 Y CB 0.579 39.026 38.460 -0.021 0.000 1.248 94 Y HN 0.400 nan 8.280 nan 0.000 0.489 95 P HA 0.282 nan 4.420 nan 0.000 0.286 95 P C -1.110 176.238 177.300 0.080 0.000 1.261 95 P CA -0.533 62.675 63.100 0.181 0.000 0.821 95 P CB 1.288 33.057 31.700 0.115 0.000 1.013 96 L N 2.110 123.377 121.223 0.074 0.000 2.601 96 L HA 0.117 4.457 4.340 0.000 0.000 0.277 96 L C 1.058 177.897 176.870 -0.053 0.000 1.219 96 L CA 0.600 55.401 54.840 -0.066 0.000 0.915 96 L CB -0.387 41.632 42.059 -0.067 0.000 1.160 96 L HN 0.576 nan 8.230 nan 0.000 0.494 97 T N -0.449 114.009 114.554 -0.160 0.000 2.893 97 T HA 0.705 5.055 4.350 0.000 0.000 0.291 97 T C -0.499 174.101 174.700 -0.166 0.000 1.028 97 T CA -0.746 61.339 62.100 -0.025 0.000 0.995 97 T CB 1.729 70.596 68.868 -0.001 0.000 1.051 97 T HN 0.142 nan 8.240 nan 0.000 0.470 98 F N 0.156 120.100 119.950 -0.010 0.000 2.585 98 F HA 0.802 5.329 4.527 0.000 0.000 0.350 98 F C 1.209 177.030 175.800 0.035 0.000 1.074 98 F CA -0.692 57.313 58.000 0.009 0.000 1.032 98 F CB 1.022 40.024 39.000 0.003 0.000 1.330 98 F HN 0.979 nan 8.300 nan 0.000 0.495 99 G N -0.468 108.514 108.800 0.303 0.000 2.511 99 G HA2 0.370 4.330 3.960 0.000 0.000 0.316 99 G HA3 0.370 4.330 3.960 0.000 0.000 0.316 99 G C 0.031 175.104 174.900 0.289 0.000 1.210 99 G CA -0.461 44.757 45.100 0.197 0.000 0.969 99 G HN 0.586 nan 8.290 nan 0.000 0.492 100 Q N -0.313 119.601 119.800 0.190 0.000 2.432 100 Q HA 0.260 4.600 4.340 0.000 0.000 0.205 100 Q C 0.871 176.936 176.000 0.107 0.000 0.945 100 Q CA 0.931 56.851 55.803 0.195 0.000 0.924 100 Q CB -0.157 28.651 28.738 0.117 0.000 1.016 100 Q HN 1.718 nan 8.270 nan 0.000 0.503 101 G N 1.179 109.956 108.800 -0.038 0.000 2.758 101 G HA2 -0.171 3.789 3.960 0.000 0.000 0.686 101 G HA3 -0.171 3.789 3.960 0.000 0.000 0.686 101 G C -0.485 174.314 174.900 -0.168 0.000 1.389 101 G CA -0.189 44.661 45.100 -0.417 0.000 0.845 101 G HN 0.749 nan 8.290 nan 0.000 0.572 102 T N -1.438 113.048 114.554 -0.113 0.000 2.937 102 T HA 0.676 5.026 4.350 0.000 0.000 0.297 102 T C -0.428 174.294 174.700 0.036 0.000 0.991 102 T CA -0.832 61.272 62.100 0.007 0.000 0.990 102 T CB 1.737 70.649 68.868 0.074 0.000 0.991 102 T HN 0.673 nan 8.240 nan 0.000 0.440 103 K N 2.360 122.777 120.400 0.028 0.000 2.339 103 K HA 0.511 4.831 4.320 0.000 0.000 0.286 103 K C -0.333 176.329 176.600 0.103 0.000 1.050 103 K CA -0.519 55.797 56.287 0.048 0.000 0.956 103 K CB 1.109 33.641 32.500 0.053 0.000 0.990 103 K HN 0.536 nan 8.250 nan 0.000 0.475 104 V N 3.924 123.923 119.914 0.140 0.000 2.259 104 V HA 0.126 4.246 4.120 0.000 0.000 0.267 104 V C -0.060 176.193 176.094 0.265 0.000 1.051 104 V CA -0.589 61.803 62.300 0.153 0.000 0.830 104 V CB 0.168 32.063 31.823 0.120 0.000 1.080 104 V HN 0.678 nan 8.190 nan 0.000 0.467 105 E N 3.874 124.242 120.200 0.279 0.000 2.301 105 E HA 0.520 4.870 4.350 0.000 0.000 0.275 105 E C -0.531 176.202 176.600 0.222 0.000 1.030 105 E CA -0.377 56.247 56.400 0.372 0.000 0.852 105 E CB 1.838 31.736 29.700 0.330 0.000 1.060 105 E HN 0.542 nan 8.360 nan 0.000 0.401 106 I N 2.166 122.827 120.570 0.153 0.000 2.664 106 I HA 0.285 4.455 4.170 0.000 0.000 0.308 106 I C 0.274 176.398 176.117 0.011 0.000 0.984 106 I CA -0.668 60.656 61.300 0.040 0.000 1.213 106 I CB 1.145 39.122 38.000 -0.038 0.000 1.379 106 I HN 0.227 nan 8.210 nan 0.000 0.501 107 K N 4.214 124.597 120.400 -0.027 0.000 2.207 107 K HA 0.642 4.962 4.320 0.000 0.000 0.255 107 K C -0.890 175.567 176.600 -0.238 0.000 0.941 107 K CA -0.705 55.561 56.287 -0.036 0.000 0.825 107 K CB 2.311 34.844 32.500 0.056 0.000 1.119 107 K HN 0.638 nan 8.250 nan 0.000 0.430 108 R N -1.003 119.186 120.500 -0.518 0.000 2.781 108 R HA 0.351 4.691 4.340 0.000 0.000 0.268 108 R C -0.975 175.178 176.300 -0.244 0.000 1.047 108 R CA -0.984 54.861 56.100 -0.424 0.000 0.925 108 R CB 0.183 30.177 30.300 -0.510 0.000 1.246 108 R HN 0.501 nan 8.270 nan 0.000 0.456 109 T N -0.268 114.220 114.554 -0.109 0.000 2.928 109 T HA 0.202 4.553 4.350 0.000 0.000 0.305 109 T C 0.709 175.498 174.700 0.148 0.000 1.035 109 T CA -0.760 61.357 62.100 0.028 0.000 1.145 109 T CB 0.612 69.490 68.868 0.016 0.000 0.963 109 T HN 0.330 nan 8.240 nan 0.000 0.545 110 V N 2.443 122.494 119.914 0.228 0.000 2.599 110 V HA 0.416 4.536 4.120 0.000 0.000 0.300 110 V C 0.828 177.075 176.094 0.255 0.000 1.034 110 V CA -0.137 62.349 62.300 0.309 0.000 1.115 110 V CB -0.533 31.405 31.823 0.191 0.000 0.934 110 V HN 1.228 nan 8.190 nan 0.000 0.485 111 A N 4.492 127.515 122.820 0.338 0.000 2.355 111 A HA 0.889 5.209 4.320 0.000 0.000 0.324 111 A C 0.097 177.861 177.584 0.299 0.000 1.117 111 A CA -0.330 51.861 52.037 0.257 0.000 0.785 111 A CB 1.417 20.552 19.000 0.227 0.000 1.254 111 A HN 1.291 nan 8.150 nan 0.000 0.453 112 A N 3.061 126.001 122.820 0.200 0.000 2.363 112 A HA 0.702 5.022 4.320 0.000 0.000 0.270 112 A C -2.303 175.333 177.584 0.088 0.000 1.121 112 A CA -1.476 50.656 52.037 0.159 0.000 0.800 112 A CB -0.189 18.872 19.000 0.101 0.000 1.052 112 A HN 0.624 nan 8.150 nan 0.000 0.493 113 P HA 0.220 nan 4.420 nan 0.000 0.274 113 P C -0.671 176.620 177.300 -0.015 0.000 1.231 113 P CA -0.170 62.873 63.100 -0.095 0.000 0.790 113 P CB 1.100 32.412 31.700 -0.647 0.000 0.951 114 S N 1.033 116.795 115.700 0.103 0.000 2.448 114 S HA 0.351 4.821 4.470 0.000 0.000 0.320 114 S C 0.140 174.829 174.600 0.147 0.000 1.071 114 S CA -0.649 57.615 58.200 0.107 0.000 1.113 114 S CB 0.626 63.989 63.200 0.272 0.000 0.972 114 S HN 0.192 nan 8.310 nan 0.000 0.465 115 V N 4.057 123.916 119.914 -0.092 0.000 2.539 115 V HA 0.603 4.723 4.120 0.000 0.000 0.292 115 V C -0.845 175.090 176.094 -0.266 0.000 1.045 115 V CA -0.515 61.760 62.300 -0.041 0.000 0.945 115 V CB 0.602 32.362 31.823 -0.105 0.000 0.993 115 V HN 0.749 nan 8.190 nan 0.000 0.464 116 F N 3.764 123.714 119.950 -0.001 0.000 2.573 116 F HA 0.600 5.127 4.527 0.000 0.000 0.316 116 F C -0.289 175.455 175.800 -0.092 0.000 1.148 116 F CA -0.546 57.405 58.000 -0.082 0.000 0.940 116 F CB 1.707 40.665 39.000 -0.070 0.000 1.214 116 F HN 0.313 nan 8.300 nan 0.000 0.448 117 I N 2.941 123.499 120.570 -0.020 0.000 2.498 117 I HA 0.587 4.757 4.170 0.000 0.000 0.301 117 I C -1.511 174.504 176.117 -0.170 0.000 0.984 117 I CA -0.533 60.823 61.300 0.094 0.000 1.204 117 I CB 1.047 39.193 38.000 0.243 0.000 1.362 117 I HN 0.456 nan 8.210 nan 0.000 0.471 118 F N 6.889 126.974 119.950 0.225 0.000 2.499 118 F HA 0.494 5.021 4.527 0.000 0.000 0.333 118 F C -2.309 173.490 175.800 -0.002 0.000 1.138 118 F CA -2.003 56.052 58.000 0.091 0.000 0.945 118 F CB 1.423 40.467 39.000 0.074 0.000 1.181 118 F HN 0.249 nan 8.300 nan 0.000 0.435 119 P HA 0.252 nan 4.420 nan 0.000 0.279 119 P C -2.500 174.681 177.300 -0.198 0.000 1.239 119 P CA -1.256 61.616 63.100 -0.380 0.000 0.789 119 P CB 0.295 31.506 31.700 -0.816 0.000 0.933 120 P HA -0.037 nan 4.420 nan 0.000 0.264 120 P C -0.164 177.026 177.300 -0.183 0.000 1.179 120 P CA 0.459 63.408 63.100 -0.252 0.000 0.763 120 P CB 0.121 31.535 31.700 -0.476 0.000 0.806 121 S N 0.913 116.537 115.700 -0.127 0.000 2.592 121 S HA 0.132 4.603 4.470 0.000 0.000 0.271 121 S C 0.565 175.116 174.600 -0.082 0.000 1.326 121 S CA -0.470 57.678 58.200 -0.086 0.000 1.024 121 S CB 0.777 63.939 63.200 -0.064 0.000 0.921 121 S HN 0.333 nan 8.310 nan 0.000 0.527 122 D N 0.630 120.999 120.400 -0.052 0.000 2.219 122 D HA -0.073 4.567 4.640 0.000 0.000 0.205 122 D C 1.740 178.021 176.300 -0.032 0.000 0.970 122 D CA 1.173 55.153 54.000 -0.033 0.000 0.851 122 D CB -0.001 40.790 40.800 -0.015 0.000 0.943 122 D HN 0.837 nan 8.370 nan 0.000 0.488 123 E N 0.342 120.521 120.200 -0.036 0.000 2.047 123 E HA -0.230 4.120 4.350 0.000 0.000 0.191 123 E C 1.979 178.556 176.600 -0.040 0.000 0.987 123 E CA 0.718 57.099 56.400 -0.032 0.000 0.799 123 E CB 0.067 29.748 29.700 -0.031 0.000 0.752 123 E HN 0.246 nan 8.360 nan 0.000 0.449 124 Q N 0.105 119.871 119.800 -0.056 0.000 2.124 124 Q HA -0.164 4.177 4.340 0.000 0.000 0.202 124 Q C 2.091 178.049 176.000 -0.070 0.000 0.977 124 Q CA 0.892 56.655 55.803 -0.068 0.000 0.850 124 Q CB 0.040 28.723 28.738 -0.091 0.000 0.901 124 Q HN 0.273 nan 8.270 nan 0.000 0.429 125 L N 0.887 122.064 121.223 -0.076 0.000 2.456 125 L HA -0.095 4.245 4.340 0.000 0.000 0.224 125 L C 1.594 178.449 176.870 -0.025 0.000 1.148 125 L CA 1.314 56.118 54.840 -0.060 0.000 0.825 125 L CB 0.013 42.044 42.059 -0.046 0.000 0.937 125 L HN 0.034 nan 8.230 nan 0.000 0.450 126 K N -1.957 118.429 120.400 -0.024 0.000 2.505 126 K HA 0.070 4.390 4.320 0.000 0.000 0.192 126 K C 1.727 178.319 176.600 -0.013 0.000 1.025 126 K CA 0.505 56.784 56.287 -0.012 0.000 1.086 126 K CB 0.177 32.670 32.500 -0.012 0.000 0.840 126 K HN 0.147 nan 8.250 nan 0.000 0.514 127 S N -0.916 114.771 115.700 -0.021 0.000 2.540 127 S HA 0.147 4.617 4.470 0.000 0.000 0.222 127 S C 1.124 175.715 174.600 -0.015 0.000 1.008 127 S CA 0.630 58.818 58.200 -0.019 0.000 0.939 127 S CB 0.453 63.638 63.200 -0.026 0.000 0.865 127 S HN 0.478 nan 8.310 nan 0.000 0.499 128 G N 0.603 109.394 108.800 -0.014 0.000 2.175 128 G HA2 -0.190 3.770 3.960 0.000 0.000 0.244 128 G HA3 -0.190 3.770 3.960 0.000 0.000 0.244 128 G C 0.093 174.985 174.900 -0.014 0.000 0.982 128 G CA 0.319 45.417 45.100 -0.004 0.000 0.641 128 G HN 0.637 nan 8.290 nan 0.000 0.527 129 T N 0.593 115.124 114.554 -0.038 0.000 2.807 129 T HA 0.753 5.103 4.350 0.000 0.000 0.279 129 T C -0.035 174.597 174.700 -0.113 0.000 0.993 129 T CA 0.366 62.431 62.100 -0.058 0.000 0.970 129 T CB 2.020 70.857 68.868 -0.051 0.000 0.950 129 T HN 1.414 nan 8.240 nan 0.000 0.441 130 A N 2.351 125.076 122.820 -0.159 0.000 2.304 130 A HA 0.735 5.055 4.320 0.000 0.000 0.314 130 A C -0.115 177.310 177.584 -0.265 0.000 1.187 130 A CA -0.717 51.136 52.037 -0.307 0.000 0.810 130 A CB 0.834 19.507 19.000 -0.545 0.000 1.183 130 A HN 0.666 nan 8.150 nan 0.000 0.487 131 S N 1.401 116.955 115.700 -0.243 0.000 2.596 131 S HA 0.455 4.925 4.470 0.000 0.000 0.318 131 S C -0.439 174.063 174.600 -0.162 0.000 1.097 131 S CA -0.461 57.632 58.200 -0.179 0.000 1.080 131 S CB 1.338 64.473 63.200 -0.108 0.000 0.991 131 S HN 0.571 nan 8.310 nan 0.000 0.471 132 V N 4.412 124.212 119.914 -0.190 0.000 2.385 132 V HA 0.364 4.484 4.120 0.000 0.000 0.269 132 V C -0.072 176.092 176.094 0.116 0.000 1.043 132 V CA -0.546 61.698 62.300 -0.093 0.000 0.906 132 V CB 0.989 32.631 31.823 -0.302 0.000 0.995 132 V HN 0.658 nan 8.190 nan 0.000 0.467 133 V N 4.484 124.566 119.914 0.280 0.000 2.435 133 V HA 0.467 4.587 4.120 0.000 0.000 0.290 133 V C 0.032 176.472 176.094 0.577 0.000 1.030 133 V CA -0.481 62.052 62.300 0.389 0.000 0.881 133 V CB 1.649 33.592 31.823 0.199 0.000 0.983 133 V HN 0.985 nan 8.190 nan 0.000 0.445 134 c N 6.147 125.071 118.600 0.540 0.000 2.561 134 c HA 0.899 5.469 4.570 0.000 0.000 0.319 134 c C -0.769 173.503 174.090 0.303 0.000 1.198 134 c CA -0.541 56.016 56.329 0.379 0.000 1.665 134 c CB 1.124 43.665 42.510 0.052 0.000 2.258 134 c HN 0.916 nan 8.230 nan 0.000 0.493 135 L N 5.679 127.095 121.223 0.322 0.000 2.409 135 L HA 0.698 5.038 4.340 0.000 0.000 0.272 135 L C -1.428 175.615 176.870 0.289 0.000 0.980 135 L CA -0.226 54.792 54.840 0.297 0.000 0.826 135 L CB 1.527 43.791 42.059 0.342 0.000 1.268 135 L HN 0.668 nan 8.230 nan 0.000 0.407 136 L N 5.051 126.413 121.223 0.231 0.000 2.280 136 L HA 0.524 4.864 4.340 0.000 0.000 0.287 136 L C -0.109 176.999 176.870 0.397 0.000 1.023 136 L CA -0.298 54.680 54.840 0.230 0.000 0.819 136 L CB 1.169 43.249 42.059 0.035 0.000 1.212 136 L HN 0.697 nan 8.230 nan 0.000 0.420 137 N N 2.825 121.745 118.700 0.366 0.000 2.417 137 N HA 0.217 4.957 4.740 0.000 0.000 0.300 137 N C -0.524 175.145 175.510 0.265 0.000 1.102 137 N CA -0.744 52.470 53.050 0.273 0.000 0.886 137 N CB 0.858 39.459 38.487 0.190 0.000 1.203 137 N HN 0.575 nan 8.380 nan 0.000 0.496 138 N N 1.834 120.605 118.700 0.118 0.000 2.652 138 N HA -0.233 4.507 4.740 0.000 0.000 0.281 138 N C -1.393 174.201 175.510 0.141 0.000 1.084 138 N CA 1.112 54.197 53.050 0.057 0.000 0.775 138 N CB -1.314 37.212 38.487 0.065 0.000 0.923 138 N HN 0.420 nan 8.380 nan 0.000 0.558 139 F N -1.153 118.850 119.950 0.087 0.000 2.613 139 F HA 0.806 5.333 4.527 0.000 0.000 0.314 139 F C -0.895 175.064 175.800 0.264 0.000 1.075 139 F CA -1.481 56.564 58.000 0.075 0.000 0.945 139 F CB 1.449 40.337 39.000 -0.187 0.000 1.310 139 F HN 0.043 nan 8.300 nan 0.000 0.467 140 Y N 2.907 123.466 120.300 0.432 0.000 2.513 140 Y HA 0.562 5.112 4.550 0.000 0.000 0.340 140 Y C -2.761 173.428 175.900 0.482 0.000 1.055 140 Y CA -2.168 56.174 58.100 0.404 0.000 1.020 140 Y CB 2.631 41.215 38.460 0.206 0.000 1.301 140 Y HN 0.575 nan 8.280 nan 0.000 0.453 141 P HA 0.026 nan 4.420 nan 0.000 0.285 141 P C 0.013 177.147 177.300 -0.277 0.000 1.282 141 P CA 0.255 62.772 63.100 -0.970 0.000 0.778 141 P CB 0.932 32.285 31.700 -0.578 0.000 1.222 142 R N -0.437 119.759 120.500 -0.507 0.000 2.161 142 R HA -0.021 4.319 4.340 0.000 0.000 0.213 142 R C 0.351 176.583 176.300 -0.113 0.000 1.055 142 R CA 0.604 56.316 56.100 -0.647 0.000 0.996 142 R CB -0.128 29.431 30.300 -1.235 0.000 0.901 142 R HN 0.468 nan 8.270 nan 0.000 0.456 143 E N 0.605 120.753 120.200 -0.086 0.000 2.299 143 E HA 0.296 4.646 4.350 0.000 0.000 0.272 143 E C -1.034 175.618 176.600 0.087 0.000 1.043 143 E CA 0.219 56.605 56.400 -0.023 0.000 0.895 143 E CB 1.482 31.133 29.700 -0.081 0.000 1.011 143 E HN 0.353 nan 8.360 nan 0.000 0.432 144 A N 3.661 126.519 122.820 0.064 0.000 2.577 144 A HA 0.410 4.730 4.320 0.000 0.000 0.297 144 A C -1.188 176.371 177.584 -0.041 0.000 1.060 144 A CA -0.859 51.196 52.037 0.029 0.000 0.697 144 A CB 1.381 20.297 19.000 -0.140 0.000 1.281 144 A HN 0.454 nan 8.150 nan 0.000 0.402 145 K N 2.287 122.648 120.400 -0.065 0.000 2.292 145 K HA 0.549 4.869 4.320 0.000 0.000 0.270 145 K C -1.190 175.341 176.600 -0.115 0.000 1.062 145 K CA -0.308 55.935 56.287 -0.072 0.000 0.916 145 K CB 0.924 33.389 32.500 -0.058 0.000 1.166 145 K HN 0.485 nan 8.250 nan 0.000 0.458 146 V N 4.628 124.464 119.914 -0.131 0.000 2.348 146 V HA 0.147 4.267 4.120 0.000 0.000 0.270 146 V C -0.051 175.905 176.094 -0.231 0.000 1.037 146 V CA -0.668 61.497 62.300 -0.225 0.000 0.872 146 V CB 0.973 32.639 31.823 -0.261 0.000 1.002 146 V HN 0.714 nan 8.190 nan 0.000 0.464 147 Q N 3.941 123.600 119.800 -0.236 0.000 2.245 147 Q HA 0.472 4.812 4.340 0.000 0.000 0.256 147 Q C -1.491 174.410 176.000 -0.164 0.000 0.942 147 Q CA -0.208 55.516 55.803 -0.131 0.000 0.896 147 Q CB 1.461 30.157 28.738 -0.070 0.000 1.272 147 Q HN 0.694 nan 8.270 nan 0.000 0.442 148 W N 2.971 124.280 121.300 0.014 0.000 2.632 148 W HA 0.556 5.217 4.660 0.000 0.000 0.328 148 W C -0.515 176.003 176.519 -0.002 0.000 1.044 148 W CA -0.843 56.516 57.345 0.024 0.000 1.225 148 W CB 1.886 31.373 29.460 0.046 0.000 1.396 148 W HN 0.337 nan 8.180 nan 0.000 0.499 149 K N 2.463 123.063 120.400 0.333 0.000 2.541 149 K HA 0.434 4.754 4.320 0.000 0.000 0.250 149 K C -1.370 175.222 176.600 -0.014 0.000 0.950 149 K CA -0.798 55.553 56.287 0.106 0.000 0.805 149 K CB 2.353 34.879 32.500 0.043 0.000 1.166 149 K HN 0.157 nan 8.250 nan 0.000 0.430 150 V N 4.185 124.010 119.914 -0.148 0.000 2.240 150 V HA 0.122 4.242 4.120 0.000 0.000 0.265 150 V C -0.634 175.237 176.094 -0.372 0.000 1.073 150 V CA -0.478 61.552 62.300 -0.450 0.000 0.857 150 V CB 0.496 32.068 31.823 -0.419 0.000 1.114 150 V HN 0.885 nan 8.190 nan 0.000 0.469 151 D N 3.651 123.838 120.400 -0.356 0.000 2.778 151 D HA -0.201 4.439 4.640 0.000 0.000 0.246 151 D C 0.700 176.934 176.300 -0.109 0.000 1.107 151 D CA 0.948 54.830 54.000 -0.197 0.000 0.732 151 D CB -1.297 39.437 40.800 -0.109 0.000 1.055 151 D HN 0.933 nan 8.370 nan 0.000 0.429 152 N N -1.864 116.778 118.700 -0.096 0.000 2.714 152 N HA -0.252 4.488 4.740 0.000 0.000 0.250 152 N C -0.273 175.214 175.510 -0.038 0.000 1.117 152 N CA 0.814 53.832 53.050 -0.053 0.000 0.719 152 N CB -0.460 38.002 38.487 -0.042 0.000 1.081 152 N HN 0.496 nan 8.380 nan 0.000 0.557 153 A N 0.873 123.664 122.820 -0.049 0.000 2.323 153 A HA 0.576 4.896 4.320 0.000 0.000 0.305 153 A C 0.130 177.707 177.584 -0.011 0.000 1.275 153 A CA -0.519 51.499 52.037 -0.031 0.000 0.804 153 A CB 0.690 19.662 19.000 -0.046 0.000 1.152 153 A HN 0.177 nan 8.150 nan 0.000 0.487 154 L N 1.800 123.030 121.223 0.013 0.000 2.543 154 L HA 0.031 4.372 4.340 0.000 0.000 0.285 154 L C 0.467 177.369 176.870 0.053 0.000 1.236 154 L CA 1.176 56.042 54.840 0.044 0.000 0.871 154 L CB 0.135 42.215 42.059 0.035 0.000 1.121 154 L HN 0.578 nan 8.230 nan 0.000 0.501 155 Q N 2.562 122.425 119.800 0.107 0.000 2.523 155 Q HA 0.334 4.674 4.340 0.000 0.000 0.251 155 Q C -0.752 175.322 176.000 0.124 0.000 1.033 155 Q CA -0.092 55.769 55.803 0.096 0.000 0.746 155 Q CB 1.687 30.478 28.738 0.088 0.000 1.189 155 Q HN 0.575 nan 8.270 nan 0.000 0.508 156 S N -0.242 115.506 115.700 0.079 0.000 2.451 156 S HA 0.659 5.129 4.470 0.000 0.000 0.301 156 S C 0.915 175.550 174.600 0.058 0.000 1.116 156 S CA 0.664 58.910 58.200 0.077 0.000 1.093 156 S CB 0.901 64.134 63.200 0.056 0.000 1.017 156 S HN 0.867 nan 8.310 nan 0.000 0.482 157 G N 3.971 112.809 108.800 0.064 0.000 2.258 157 G HA2 -0.239 3.721 3.960 0.000 0.000 0.233 157 G HA3 -0.239 3.721 3.960 0.000 0.000 0.233 157 G C 0.379 175.304 174.900 0.042 0.000 1.006 157 G CA 0.255 45.383 45.100 0.047 0.000 0.620 157 G HN 0.859 nan 8.290 nan 0.000 0.511 158 N N 0.567 119.291 118.700 0.040 0.000 2.321 158 N HA 0.387 5.127 4.740 0.000 0.000 0.242 158 N C -0.183 175.339 175.510 0.020 0.000 1.141 158 N CA 0.591 53.650 53.050 0.015 0.000 0.864 158 N CB 0.716 39.194 38.487 -0.014 0.000 1.100 158 N HN 0.283 nan 8.380 nan 0.000 0.510 159 S N -0.030 115.719 115.700 0.081 0.000 2.549 159 S HA 0.441 4.911 4.470 0.000 0.000 0.280 159 S C -1.016 173.667 174.600 0.139 0.000 1.109 159 S CA -0.698 57.593 58.200 0.152 0.000 0.905 159 S CB 2.595 65.996 63.200 0.336 0.000 1.081 159 S HN 0.213 nan 8.310 nan 0.000 0.477 160 Q N 1.400 121.290 119.800 0.149 0.000 2.263 160 Q HA 0.311 4.651 4.340 0.000 0.000 0.266 160 Q C -1.201 174.875 176.000 0.126 0.000 1.002 160 Q CA -0.468 55.402 55.803 0.113 0.000 0.790 160 Q CB 2.508 31.292 28.738 0.077 0.000 1.272 160 Q HN 0.637 nan 8.270 nan 0.000 0.435 161 E N 0.526 120.791 120.200 0.108 0.000 2.312 161 E HA 0.485 4.835 4.350 0.000 0.000 0.259 161 E C -0.580 176.072 176.600 0.087 0.000 1.122 161 E CA -0.455 56.006 56.400 0.102 0.000 0.922 161 E CB 1.118 30.868 29.700 0.085 0.000 1.109 161 E HN 0.252 nan 8.360 nan 0.000 0.442 162 S N 0.888 116.642 115.700 0.090 0.000 2.385 162 S HA 0.162 4.632 4.470 0.000 0.000 0.191 162 S C -0.897 173.758 174.600 0.091 0.000 1.196 162 S CA -0.545 57.703 58.200 0.080 0.000 1.178 162 S CB 0.733 63.975 63.200 0.070 0.000 1.258 162 S HN 0.224 nan 8.310 nan 0.000 0.430 163 V N 2.600 122.569 119.914 0.091 0.000 2.572 163 V HA 0.258 4.378 4.120 0.000 0.000 0.291 163 V C 1.118 177.285 176.094 0.121 0.000 1.039 163 V CA 0.133 62.494 62.300 0.102 0.000 1.055 163 V CB 1.316 33.177 31.823 0.062 0.000 0.969 163 V HN 0.668 nan 8.190 nan 0.000 0.482 164 T N 4.315 118.947 114.554 0.130 0.000 2.882 164 T HA 0.213 4.563 4.350 0.000 0.000 0.287 164 T C 0.234 175.037 174.700 0.171 0.000 1.014 164 T CA -0.621 61.548 62.100 0.114 0.000 1.049 164 T CB 0.567 69.470 68.868 0.058 0.000 1.001 164 T HN 0.758 nan 8.240 nan 0.000 0.525 165 E N 2.052 122.339 120.200 0.145 0.000 2.410 165 E HA 0.104 4.454 4.350 0.000 0.000 0.255 165 E C 0.367 176.878 176.600 -0.148 0.000 1.194 165 E CA -0.113 56.395 56.400 0.180 0.000 0.955 165 E CB 0.354 30.254 29.700 0.334 0.000 0.988 165 E HN 0.600 nan 8.360 nan 0.000 0.461 166 Q N 0.866 120.293 119.800 -0.620 0.000 2.395 166 Q HA -0.029 4.311 4.340 0.000 0.000 0.271 166 Q C 0.021 175.663 176.000 -0.596 0.000 1.026 166 Q CA 0.388 55.536 55.803 -1.091 0.000 0.900 166 Q CB 0.500 28.190 28.738 -1.746 0.000 1.266 166 Q HN 0.330 nan 8.270 nan 0.000 0.430 167 D N 0.488 120.618 120.400 -0.451 0.000 2.351 167 D HA -0.022 4.618 4.640 0.000 0.000 0.251 167 D C 0.792 176.998 176.300 -0.156 0.000 1.137 167 D CA 0.056 53.924 54.000 -0.220 0.000 0.879 167 D CB 1.085 41.773 40.800 -0.186 0.000 1.181 167 D HN 0.646 nan 8.370 nan 0.000 0.448 168 S N 3.547 119.224 115.700 -0.038 0.000 2.419 168 S HA -0.163 4.307 4.470 0.000 0.000 0.233 168 S C 1.276 175.869 174.600 -0.011 0.000 1.016 168 S CA 0.943 59.156 58.200 0.020 0.000 0.974 168 S CB 0.215 63.447 63.200 0.054 0.000 0.786 168 S HN 0.518 nan 8.310 nan 0.000 0.492 169 K N 0.865 121.241 120.400 -0.039 0.000 2.313 169 K HA 0.171 4.491 4.320 0.000 0.000 0.215 169 K C 1.841 178.401 176.600 -0.066 0.000 1.109 169 K CA 0.809 57.073 56.287 -0.038 0.000 0.895 169 K CB -0.282 32.204 32.500 -0.024 0.000 1.234 169 K HN 0.399 nan 8.250 nan 0.000 0.463 170 D N 0.149 120.502 120.400 -0.078 0.000 2.277 170 D HA -0.061 4.579 4.640 0.000 0.000 0.208 170 D C 0.270 176.482 176.300 -0.146 0.000 0.962 170 D CA 1.036 54.982 54.000 -0.090 0.000 0.865 170 D CB 0.274 41.036 40.800 -0.064 0.000 0.939 170 D HN 0.064 nan 8.370 nan 0.000 0.510 171 S N -1.656 113.921 115.700 -0.205 0.000 2.769 171 S HA -0.229 4.242 4.470 0.000 0.000 0.264 171 S C 0.637 174.996 174.600 -0.402 0.000 1.288 171 S CA 1.177 59.184 58.200 -0.321 0.000 1.378 171 S CB -2.364 60.653 63.200 -0.305 0.000 1.702 171 S HN 0.787 nan 8.310 nan 0.000 0.656 172 T N -0.698 113.685 114.554 -0.284 0.000 2.824 172 T HA 0.687 5.037 4.350 0.000 0.000 0.277 172 T C 0.229 174.670 174.700 -0.432 0.000 0.975 172 T CA -0.493 61.471 62.100 -0.227 0.000 0.966 172 T CB 0.643 69.465 68.868 -0.077 0.000 1.054 172 T HN 0.204 nan 8.240 nan 0.000 0.533 173 Y N -0.611 119.474 120.300 -0.359 0.000 2.612 173 Y HA 0.647 5.197 4.550 0.000 0.000 0.334 173 Y C 0.727 176.330 175.900 -0.494 0.000 1.227 173 Y CA -0.953 56.881 58.100 -0.444 0.000 1.356 173 Y CB 1.398 39.522 38.460 -0.559 0.000 1.534 173 Y HN 0.724 nan 8.280 nan 0.000 0.576 174 S N 0.641 116.259 115.700 -0.136 0.000 2.562 174 S HA 0.490 4.960 4.470 0.000 0.000 0.274 174 S C -1.761 172.915 174.600 0.127 0.000 1.160 174 S CA -0.664 57.536 58.200 0.001 0.000 0.933 174 S CB 1.385 64.600 63.200 0.023 0.000 1.100 174 S HN 0.484 nan 8.310 nan 0.000 0.468 175 L N 2.174 123.567 121.223 0.284 0.000 2.362 175 L HA 0.798 5.138 4.340 0.000 0.000 0.271 175 L C -0.489 176.489 176.870 0.180 0.000 1.002 175 L CA -0.221 54.769 54.840 0.250 0.000 0.818 175 L CB 1.974 44.239 42.059 0.344 0.000 1.298 175 L HN 0.670 nan 8.230 nan 0.000 0.420 176 S N 2.427 118.210 115.700 0.139 0.000 2.718 176 S HA 0.394 4.864 4.470 0.000 0.000 0.294 176 S C -0.834 173.852 174.600 0.143 0.000 1.157 176 S CA -0.398 57.879 58.200 0.129 0.000 1.121 176 S CB 1.171 64.425 63.200 0.091 0.000 1.015 176 S HN 0.579 nan 8.310 nan 0.000 0.479 177 S N 3.481 119.287 115.700 0.176 0.000 2.480 177 S HA 0.652 5.122 4.470 0.000 0.000 0.286 177 S C -0.480 174.352 174.600 0.388 0.000 1.180 177 S CA -0.241 58.105 58.200 0.244 0.000 1.075 177 S CB 0.680 63.964 63.200 0.140 0.000 0.996 177 S HN 0.750 nan 8.310 nan 0.000 0.487 178 T N 5.422 120.185 114.554 0.348 0.000 2.815 178 T HA 0.399 4.749 4.350 0.000 0.000 0.289 178 T C -0.970 173.822 174.700 0.153 0.000 1.000 178 T CA -0.425 61.821 62.100 0.243 0.000 0.958 178 T CB 0.987 69.925 68.868 0.116 0.000 0.944 178 T HN 0.467 nan 8.240 nan 0.000 0.442 179 L N 4.331 125.498 121.223 -0.094 0.000 2.262 179 L HA 0.553 4.893 4.340 0.000 0.000 0.288 179 L C -0.299 176.400 176.870 -0.284 0.000 1.035 179 L CA 0.139 54.706 54.840 -0.454 0.000 0.820 179 L CB 0.821 42.063 42.059 -1.361 0.000 1.204 179 L HN 0.593 nan 8.230 nan 0.000 0.424 180 T N 6.028 120.480 114.554 -0.170 0.000 2.770 180 T HA 0.722 5.072 4.350 0.000 0.000 0.283 180 T C -0.324 174.318 174.700 -0.097 0.000 0.988 180 T CA -0.311 61.716 62.100 -0.122 0.000 0.957 180 T CB 1.231 70.059 68.868 -0.068 0.000 0.930 180 T HN 0.332 nan 8.240 nan 0.000 0.443 181 L N 0.943 122.112 121.223 -0.090 0.000 2.170 181 L HA 0.645 4.985 4.340 0.000 0.000 0.247 181 L C 0.459 177.322 176.870 -0.013 0.000 1.078 181 L CA -0.840 53.980 54.840 -0.034 0.000 0.936 181 L CB 1.335 43.397 42.059 0.005 0.000 1.528 181 L HN 0.499 nan 8.230 nan 0.000 0.455 182 S N -0.497 115.225 115.700 0.036 0.000 2.652 182 S HA 0.236 4.706 4.470 0.000 0.000 0.270 182 S C 0.825 175.475 174.600 0.083 0.000 1.243 182 S CA -0.514 57.713 58.200 0.046 0.000 0.999 182 S CB 1.194 64.430 63.200 0.060 0.000 0.973 182 S HN 0.493 nan 8.310 nan 0.000 0.544 183 K N 0.724 121.166 120.400 0.069 0.000 2.155 183 K HA -0.033 4.287 4.320 0.000 0.000 0.203 183 K C 1.746 178.451 176.600 0.175 0.000 1.052 183 K CA 1.090 57.443 56.287 0.110 0.000 0.948 183 K CB -0.336 32.202 32.500 0.064 0.000 0.728 183 K HN 0.636 nan 8.250 nan 0.000 0.448 184 A N 0.955 123.850 122.820 0.125 0.000 2.021 184 A HA -0.064 4.256 4.320 0.000 0.000 0.216 184 A C 1.347 179.019 177.584 0.146 0.000 1.163 184 A CA 1.231 53.335 52.037 0.111 0.000 0.676 184 A CB -0.105 18.938 19.000 0.071 0.000 0.818 184 A HN 0.270 nan 8.150 nan 0.000 0.453 185 D N -1.777 118.732 120.400 0.182 0.000 2.234 185 D HA -0.054 4.586 4.640 0.000 0.000 0.205 185 D C 1.509 178.055 176.300 0.409 0.000 0.962 185 D CA 0.994 55.151 54.000 0.261 0.000 0.855 185 D CB -0.278 40.632 40.800 0.184 0.000 0.951 185 D HN 0.584 nan 8.370 nan 0.000 0.500 186 Y N 1.791 122.206 120.300 0.191 0.000 2.130 186 Y HA -0.031 4.519 4.550 0.000 0.000 0.287 186 Y C 1.438 177.495 175.900 0.262 0.000 1.124 186 Y CA 1.392 59.611 58.100 0.199 0.000 1.118 186 Y CB -0.224 38.253 38.460 0.028 0.000 0.994 186 Y HN -0.131 nan 8.280 nan 0.000 0.497 187 E N 0.224 120.470 120.200 0.077 0.000 2.520 187 E HA -0.127 4.223 4.350 0.000 0.000 0.201 187 E C 1.399 177.978 176.600 -0.036 0.000 1.122 187 E CA 0.406 56.771 56.400 -0.057 0.000 0.896 187 E CB -0.019 29.717 29.700 0.060 0.000 0.891 187 E HN 0.313 nan 8.360 nan 0.000 0.533 188 K N -0.270 120.133 120.400 0.005 0.000 2.348 188 K HA 0.057 4.378 4.320 0.000 0.000 0.194 188 K C -0.257 176.103 176.600 -0.399 0.000 1.052 188 K CA 0.463 56.637 56.287 -0.189 0.000 1.004 188 K CB 0.445 32.800 32.500 -0.241 0.000 0.873 188 K HN 0.066 nan 8.250 nan 0.000 0.523 189 H N -1.270 117.786 119.070 -0.024 0.000 2.771 189 H HA 0.350 4.906 4.556 0.000 0.000 0.367 189 H C 0.147 175.443 175.328 -0.052 0.000 1.172 189 H CA -0.834 55.171 56.048 -0.071 0.000 1.186 189 H CB 1.961 31.646 29.762 -0.130 0.000 1.790 189 H HN -0.136 nan 8.280 nan 0.000 0.556 190 K N 0.543 120.930 120.400 -0.022 0.000 2.380 190 K HA 0.236 4.556 4.320 0.000 0.000 0.200 190 K C -0.507 176.023 176.600 -0.117 0.000 1.201 190 K CA 0.316 56.598 56.287 -0.009 0.000 0.916 190 K CB 0.874 33.358 32.500 -0.028 0.000 1.187 190 K HN 0.292 nan 8.250 nan 0.000 0.498 191 V N 2.928 122.649 119.914 -0.322 0.000 2.406 191 V HA 0.206 4.326 4.120 0.000 0.000 0.272 191 V C -1.177 174.507 176.094 -0.684 0.000 1.043 191 V CA -0.365 61.719 62.300 -0.360 0.000 0.915 191 V CB 0.477 32.166 31.823 -0.223 0.000 0.988 191 V HN 0.144 nan 8.190 nan 0.000 0.466 192 Y N 3.378 123.464 120.300 -0.357 0.000 2.555 192 Y HA 0.674 5.224 4.550 0.000 0.000 0.326 192 Y C 0.428 176.276 175.900 -0.087 0.000 0.984 192 Y CA -0.407 57.533 58.100 -0.266 0.000 1.298 192 Y CB 1.534 39.698 38.460 -0.493 0.000 1.094 192 Y HN 0.696 nan 8.280 nan 0.000 0.500 193 A N 1.634 124.520 122.820 0.111 0.000 2.305 193 A HA 0.608 4.928 4.320 0.000 0.000 0.322 193 A C -0.759 176.956 177.584 0.218 0.000 1.187 193 A CA -0.599 51.514 52.037 0.126 0.000 0.825 193 A CB 0.692 19.707 19.000 0.026 0.000 1.164 193 A HN 0.826 nan 8.150 nan 0.000 0.498 194 c N 3.015 121.644 118.600 0.048 0.000 2.362 194 c HA 0.494 5.064 4.570 0.000 0.000 0.309 194 c C 0.052 174.008 174.090 -0.224 0.000 1.110 194 c CA -0.492 55.667 56.329 -0.284 0.000 1.485 194 c CB -1.052 41.122 42.510 -0.559 0.000 1.949 194 c HN 0.899 nan 8.230 nan 0.000 0.419 195 E N 4.156 124.245 120.200 -0.186 0.000 2.070 195 E HA 0.296 4.646 4.350 0.000 0.000 0.282 195 E C -0.583 175.918 176.600 -0.165 0.000 1.104 195 E CA -0.107 56.210 56.400 -0.138 0.000 0.876 195 E CB 0.816 30.464 29.700 -0.087 0.000 1.055 195 E HN 0.665 nan 8.360 nan 0.000 0.401 196 V N 4.958 124.777 119.914 -0.158 0.000 2.389 196 V HA 0.108 4.229 4.120 0.000 0.000 0.264 196 V C 0.170 176.194 176.094 -0.117 0.000 1.049 196 V CA -0.176 62.025 62.300 -0.165 0.000 0.932 196 V CB 1.192 32.906 31.823 -0.182 0.000 1.011 196 V HN 0.618 nan 8.190 nan 0.000 0.475 197 T N 5.656 120.148 114.554 -0.103 0.000 2.801 197 T HA 0.392 4.742 4.350 0.000 0.000 0.306 197 T C -0.462 174.223 174.700 -0.024 0.000 1.020 197 T CA -0.166 61.896 62.100 -0.063 0.000 0.948 197 T CB -0.006 68.824 68.868 -0.063 0.000 0.962 197 T HN 0.725 nan 8.240 nan 0.000 0.465 198 H N 2.028 121.014 119.070 -0.140 0.000 2.768 198 H HA 0.236 4.792 4.556 0.000 0.000 0.371 198 H C 0.647 175.926 175.328 -0.082 0.000 1.151 198 H CA -0.581 55.382 56.048 -0.143 0.000 1.165 198 H CB 2.073 31.709 29.762 -0.211 0.000 1.722 198 H HN 0.595 nan 8.280 nan 0.000 0.543 199 Q N 2.526 121.970 119.800 -0.593 0.000 2.234 199 Q HA -0.092 4.248 4.340 0.000 0.000 0.206 199 Q C 1.221 177.110 176.000 -0.184 0.000 0.980 199 Q CA 1.809 57.400 55.803 -0.354 0.000 0.869 199 Q CB -0.040 28.474 28.738 -0.375 0.000 0.912 199 Q HN 0.892 nan 8.270 nan 0.000 0.436 200 G N 0.925 109.671 108.800 -0.091 0.000 2.395 200 G HA2 -0.009 3.951 3.960 0.000 0.000 0.214 200 G HA3 -0.009 3.951 3.960 0.000 0.000 0.214 200 G C 0.721 175.686 174.900 0.108 0.000 1.177 200 G CA -0.124 45.068 45.100 0.155 0.000 0.794 200 G HN 0.224 nan 8.290 nan 0.000 0.532 201 L N 0.810 122.104 121.223 0.118 0.000 2.482 201 L HA 0.114 4.454 4.340 0.000 0.000 0.273 201 L C 2.022 178.900 176.870 0.014 0.000 1.228 201 L CA -0.280 54.588 54.840 0.047 0.000 0.827 201 L CB 1.127 43.200 42.059 0.023 0.000 1.099 201 L HN 0.171 nan 8.230 nan 0.000 0.494 202 S N -0.129 115.573 115.700 0.003 0.000 2.348 202 S HA -0.014 4.456 4.470 0.000 0.000 0.219 202 S C 0.589 175.180 174.600 -0.015 0.000 1.033 202 S CA 0.824 59.021 58.200 -0.006 0.000 0.974 202 S CB 0.177 63.374 63.200 -0.005 0.000 0.868 202 S HN 0.814 nan 8.310 nan 0.000 0.459 203 S N 0.416 116.105 115.700 -0.018 0.000 2.569 203 S HA 0.649 5.119 4.470 0.000 0.000 0.280 203 S C -3.280 171.301 174.600 -0.031 0.000 1.111 203 S CA -1.544 56.642 58.200 -0.025 0.000 0.887 203 S CB 1.107 64.293 63.200 -0.023 0.000 1.095 203 S HN 0.007 nan 8.310 nan 0.000 0.476 204 P HA 0.112 nan 4.420 nan 0.000 0.253 204 P C -0.880 176.388 177.300 -0.054 0.000 1.170 204 P CA 0.132 63.202 63.100 -0.049 0.000 0.806 204 P CB 0.052 31.723 31.700 -0.049 0.000 0.775 205 V N 4.756 124.632 119.914 -0.064 0.000 2.509 205 V HA 0.326 4.446 4.120 0.000 0.000 0.284 205 V C 0.654 176.697 176.094 -0.084 0.000 1.047 205 V CA 0.267 62.525 62.300 -0.070 0.000 0.952 205 V CB 1.642 33.418 31.823 -0.078 0.000 0.988 205 V HN 0.464 nan 8.190 nan 0.000 0.469 206 T N 5.013 119.523 114.554 -0.074 0.000 2.900 206 T HA 0.547 4.897 4.350 0.000 0.000 0.295 206 T C -0.812 173.853 174.700 -0.059 0.000 1.044 206 T CA -0.896 61.161 62.100 -0.073 0.000 0.995 206 T CB 1.683 70.518 68.868 -0.055 0.000 1.072 206 T HN 0.478 nan 8.240 nan 0.000 0.473 207 K N 1.927 122.299 120.400 -0.046 0.000 2.378 207 K HA 0.760 5.080 4.320 0.000 0.000 0.252 207 K C -0.569 176.067 176.600 0.060 0.000 0.931 207 K CA -0.699 55.580 56.287 -0.013 0.000 0.794 207 K CB 2.238 34.715 32.500 -0.038 0.000 1.181 207 K HN 0.850 nan 8.250 nan 0.000 0.425 208 S N 1.072 116.822 115.700 0.085 0.000 2.776 208 S HA 0.858 5.328 4.470 0.000 0.000 0.292 208 S C -1.001 173.723 174.600 0.207 0.000 1.187 208 S CA -0.840 57.429 58.200 0.115 0.000 0.834 208 S CB 1.426 64.638 63.200 0.019 0.000 1.199 208 S HN 0.557 nan 8.310 nan 0.000 0.514 209 F N -1.076 118.963 119.950 0.148 0.000 2.703 209 F HA 0.730 5.257 4.527 0.000 0.000 0.308 209 F C -1.769 174.134 175.800 0.173 0.000 1.126 209 F CA -0.963 57.114 58.000 0.129 0.000 0.959 209 F CB 0.529 39.604 39.000 0.124 0.000 1.297 209 F HN 0.539 nan 8.300 nan 0.000 0.441 210 N N 1.497 120.382 118.700 0.308 0.000 2.466 210 N HA 0.424 5.164 4.740 0.000 0.000 0.294 210 N C -1.032 174.738 175.510 0.432 0.000 1.129 210 N CA -0.779 52.387 53.050 0.194 0.000 0.931 210 N CB 1.800 40.359 38.487 0.121 0.000 1.193 210 N HN 0.739 nan 8.380 nan 0.000 0.500 211 R N 0.010 120.686 120.500 0.293 0.000 2.491 211 R HA 0.322 4.662 4.340 0.000 0.000 0.283 211 R C 0.604 176.997 176.300 0.156 0.000 1.072 211 R CA 0.650 56.908 56.100 0.263 0.000 1.048 211 R CB 0.108 30.412 30.300 0.006 0.000 0.983 211 R HN 0.820 nan 8.270 nan 0.000 0.450 212 G N 2.284 111.174 108.800 0.150 0.000 2.137 212 G HA2 -0.283 3.677 3.960 0.000 0.000 0.237 212 G HA3 -0.283 3.677 3.960 0.000 0.000 0.237 212 G C 0.275 175.231 174.900 0.094 0.000 1.002 212 G CA 0.574 45.732 45.100 0.097 0.000 0.702 212 G HN 0.746 nan 8.290 nan 0.000 0.515 213 E N -2.296 117.978 120.200 0.123 0.000 3.091 213 E HA 0.277 4.627 4.350 0.000 0.000 0.264 213 E C 1.086 177.745 176.600 0.099 0.000 1.170 213 E CA 0.423 56.884 56.400 0.102 0.000 1.898 213 E CB -0.069 29.698 29.700 0.111 0.000 2.460 213 E HN 1.090 nan 8.360 nan 0.000 1.009 214 C N 0.000 119.402 119.300 0.170 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.062 59.018 0.072 0.000 1.963 214 C CB 0.000 27.675 27.740 -0.109 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568