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 3naa_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSIG LYLAWYQQKP GKAPKLLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ GNTLSYTFGQ 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 0.000 176.307 176.300 0.011 0.000 2.045 1 D CA 0.000 54.000 54.000 0.001 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 2 I N 1.885 122.463 120.570 0.013 0.000 2.396 2 I HA 0.044 4.138 4.170 -0.127 0.000 0.289 2 I C 0.259 176.389 176.117 0.021 0.000 1.056 2 I CA -0.312 61.000 61.300 0.021 0.000 1.365 2 I CB 0.494 38.507 38.000 0.023 0.000 1.407 2 I HN -0.048 nan 8.210 nan 0.000 0.509 3 Q N 7.082 126.899 119.800 0.029 0.000 2.261 3 Q HA 0.460 4.724 4.340 -0.127 0.000 0.252 3 Q C -0.557 175.465 176.000 0.037 0.000 0.915 3 Q CA -0.371 55.454 55.803 0.036 0.000 0.915 3 Q CB 1.794 30.556 28.738 0.041 0.000 1.204 3 Q HN 0.453 nan 8.270 nan 0.000 0.421 4 M N 1.908 121.532 119.600 0.039 0.000 2.227 4 M HA 0.376 4.780 4.480 -0.127 0.000 0.335 4 M C -0.459 175.880 176.300 0.066 0.000 1.053 4 M CA -0.389 54.932 55.300 0.034 0.000 0.973 4 M CB 1.334 33.934 32.600 -0.001 0.000 1.623 4 M HN 0.312 nan 8.290 nan 0.000 0.434 5 T N 3.582 118.181 114.554 0.075 0.000 2.786 5 T HA 0.490 4.764 4.350 -0.127 0.000 0.283 5 T C -0.106 174.662 174.700 0.113 0.000 0.992 5 T CA -0.587 61.567 62.100 0.091 0.000 0.954 5 T CB 1.504 70.421 68.868 0.082 0.000 0.934 5 T HN 0.499 nan 8.240 nan 0.000 0.440 6 Q N 1.738 121.615 119.800 0.128 0.000 2.235 6 Q HA 0.713 4.977 4.340 -0.127 0.000 0.256 6 Q C -0.399 175.684 176.000 0.140 0.000 0.951 6 Q CA -0.811 55.091 55.803 0.165 0.000 0.890 6 Q CB 1.635 30.489 28.738 0.194 0.000 1.279 6 Q HN 0.790 nan 8.270 nan 0.000 0.444 7 S N 0.772 116.561 115.700 0.147 0.000 2.546 7 S HA 0.689 5.083 4.470 -0.127 0.000 0.274 7 S C -2.754 171.908 174.600 0.104 0.000 1.121 7 S CA -1.470 56.796 58.200 0.110 0.000 0.887 7 S CB 1.929 65.183 63.200 0.090 0.000 1.094 7 S HN 0.339 nan 8.310 nan 0.000 0.474 8 P HA 0.372 nan 4.420 nan 0.000 0.279 8 P C 0.360 177.709 177.300 0.081 0.000 1.282 8 P CA -0.508 62.635 63.100 0.072 0.000 0.788 8 P CB 0.630 32.365 31.700 0.059 0.000 1.139 9 S N -1.322 114.420 115.700 0.071 0.000 2.436 9 S HA 0.032 4.426 4.470 -0.127 0.000 0.228 9 S C 0.994 175.637 174.600 0.071 0.000 1.014 9 S CA 0.791 59.033 58.200 0.070 0.000 0.950 9 S CB -0.316 62.921 63.200 0.061 0.000 0.784 9 S HN 0.762 nan 8.310 nan 0.000 0.504 10 S N 0.249 115.992 115.700 0.072 0.000 2.596 10 S HA 0.762 5.156 4.470 -0.127 0.000 0.270 10 S C -1.409 173.244 174.600 0.088 0.000 1.155 10 S CA -1.130 57.122 58.200 0.087 0.000 0.827 10 S CB 1.810 65.060 63.200 0.082 0.000 1.130 10 S HN 0.282 nan 8.310 nan 0.000 0.467 11 L N -1.855 119.435 121.223 0.112 0.000 2.582 11 L HA 0.938 5.203 4.340 -0.127 0.000 0.257 11 L C -1.024 175.940 176.870 0.156 0.000 0.974 11 L CA -0.653 54.253 54.840 0.111 0.000 0.851 11 L CB 1.656 43.765 42.059 0.084 0.000 1.424 11 L HN 0.605 nan 8.230 nan 0.000 0.412 12 S N 0.664 116.461 115.700 0.161 0.000 2.454 12 S HA 0.981 5.375 4.470 -0.127 0.000 0.306 12 S C -0.372 174.338 174.600 0.184 0.000 1.100 12 S CA -0.035 58.290 58.200 0.209 0.000 1.087 12 S CB 1.530 64.885 63.200 0.258 0.000 1.019 12 S HN 1.116 nan 8.310 nan 0.000 0.480 13 A N 2.194 125.157 122.820 0.239 0.000 2.566 13 A HA 0.876 5.120 4.320 -0.127 0.000 0.292 13 A C -0.624 177.118 177.584 0.263 0.000 1.112 13 A CA -0.729 51.428 52.037 0.199 0.000 0.707 13 A CB 1.447 20.530 19.000 0.138 0.000 1.302 13 A HN 0.609 nan 8.150 nan 0.000 0.409 14 S N -0.418 115.381 115.700 0.165 0.000 2.593 14 S HA 0.534 4.928 4.470 -0.127 0.000 0.297 14 S C -0.053 174.638 174.600 0.152 0.000 1.112 14 S CA -0.554 57.742 58.200 0.160 0.000 1.043 14 S CB 1.580 64.821 63.200 0.068 0.000 1.054 14 S HN 0.724 nan 8.310 nan 0.000 0.516 15 V N 2.380 122.406 119.914 0.186 0.000 2.617 15 V HA 0.317 4.361 4.120 -0.127 0.000 0.304 15 V C 1.489 177.591 176.094 0.013 0.000 1.040 15 V CA 1.821 64.172 62.300 0.086 0.000 1.149 15 V CB -0.018 31.868 31.823 0.106 0.000 0.914 15 V HN 1.307 nan 8.190 nan 0.000 0.487 16 G N 3.745 112.522 108.800 -0.039 0.000 2.213 16 G HA2 -0.186 3.698 3.960 -0.127 0.000 0.236 16 G HA3 -0.186 3.698 3.960 -0.127 0.000 0.236 16 G C -0.026 174.838 174.900 -0.060 0.000 0.991 16 G CA 0.054 45.125 45.100 -0.049 0.000 0.629 16 G HN 0.674 nan 8.290 nan 0.000 0.517 17 D N 0.152 120.518 120.400 -0.058 0.000 2.357 17 D HA 0.442 5.006 4.640 -0.127 0.000 0.242 17 D C 0.828 177.067 176.300 -0.103 0.000 1.153 17 D CA -0.115 53.849 54.000 -0.060 0.000 0.918 17 D CB 0.574 41.353 40.800 -0.034 0.000 1.181 17 D HN 0.398 nan 8.370 nan 0.000 0.435 18 R N 1.234 121.678 120.500 -0.093 0.000 2.207 18 R HA 0.401 4.665 4.340 -0.127 0.000 0.334 18 R C -1.329 174.900 176.300 -0.119 0.000 1.013 18 R CA -0.505 55.523 56.100 -0.120 0.000 0.858 18 R CB 0.374 30.615 30.300 -0.098 0.000 1.094 18 R HN 0.132 nan 8.270 nan 0.000 0.457 19 V N 3.936 123.751 119.914 -0.166 0.000 2.435 19 V HA 0.367 4.411 4.120 -0.127 0.000 0.290 19 V C -0.167 175.816 176.094 -0.185 0.000 1.030 19 V CA -0.477 61.727 62.300 -0.161 0.000 0.881 19 V CB 2.046 33.750 31.823 -0.197 0.000 0.983 19 V HN 0.796 nan 8.190 nan 0.000 0.445 20 T N 6.392 120.863 114.554 -0.138 0.000 2.809 20 T HA 0.633 4.907 4.350 -0.127 0.000 0.284 20 T C -0.442 174.191 174.700 -0.111 0.000 0.992 20 T CA -0.191 61.827 62.100 -0.138 0.000 0.957 20 T CB 0.872 69.688 68.868 -0.087 0.000 0.942 20 T HN 0.656 nan 8.240 nan 0.000 0.439 21 I N 1.160 121.634 120.570 -0.159 0.000 2.569 21 I HA 0.836 4.931 4.170 -0.127 0.000 0.296 21 I C -0.070 176.073 176.117 0.044 0.000 1.028 21 I CA -0.836 60.427 61.300 -0.061 0.000 1.082 21 I CB 2.344 40.300 38.000 -0.074 0.000 1.264 21 I HN 0.584 nan 8.210 nan 0.000 0.429 22 T N 2.362 117.023 114.554 0.178 0.000 2.918 22 T HA 0.599 4.873 4.350 -0.127 0.000 0.286 22 T C -0.699 174.239 174.700 0.396 0.000 1.026 22 T CA -0.704 61.562 62.100 0.277 0.000 1.031 22 T CB 1.564 70.532 68.868 0.167 0.000 1.046 22 T HN 0.835 nan 8.240 nan 0.000 0.479 23 c N 2.477 121.337 118.600 0.433 0.000 2.482 23 c HA 0.850 5.344 4.570 -0.127 0.000 0.317 23 c C -0.622 173.632 174.090 0.274 0.000 1.197 23 c CA -0.635 55.867 56.329 0.289 0.000 1.432 23 c CB 0.948 43.507 42.510 0.082 0.000 2.062 23 c HN 1.124 nan 8.230 nan 0.000 0.471 24 R N 3.886 124.498 120.500 0.185 0.000 2.534 24 R HA 0.790 5.054 4.340 -0.127 0.000 0.301 24 R C -0.636 175.746 176.300 0.137 0.000 0.961 24 R CA -0.087 56.119 56.100 0.177 0.000 0.871 24 R CB 1.309 31.684 30.300 0.125 0.000 1.170 24 R HN 0.917 nan 8.270 nan 0.000 0.446 25 A N 2.376 125.295 122.820 0.165 0.000 2.306 25 A HA 0.379 4.623 4.320 -0.127 0.000 0.314 25 A C 0.767 178.406 177.584 0.091 0.000 1.164 25 A CA -0.077 52.027 52.037 0.111 0.000 0.822 25 A CB 0.933 20.012 19.000 0.132 0.000 1.130 25 A HN 0.998 nan 8.150 nan 0.000 0.496 26 S N 0.797 116.536 115.700 0.066 0.000 2.474 26 S HA -0.014 4.380 4.470 -0.127 0.000 0.235 26 S C 0.586 175.218 174.600 0.053 0.000 0.997 26 S CA 1.102 59.334 58.200 0.054 0.000 0.949 26 S CB -0.504 62.722 63.200 0.043 0.000 0.766 26 S HN 0.974 nan 8.310 nan 0.000 0.517 27 Q N -0.432 119.405 119.800 0.062 0.000 2.534 27 Q HA 0.564 4.828 4.340 -0.127 0.000 0.290 27 Q C -0.980 175.070 176.000 0.083 0.000 0.991 27 Q CA -0.910 54.930 55.803 0.061 0.000 0.783 27 Q CB 0.955 29.723 28.738 0.049 0.000 1.470 27 Q HN -0.001 nan 8.270 nan 0.000 0.406 28 S N 0.421 116.169 115.700 0.079 0.000 2.552 28 S HA 0.152 4.546 4.470 -0.127 0.000 0.289 28 S C 0.696 175.371 174.600 0.125 0.000 1.304 28 S CA -0.097 58.163 58.200 0.100 0.000 1.063 28 S CB -0.159 63.084 63.200 0.071 0.000 0.848 28 S HN 0.603 nan 8.310 nan 0.000 0.499 29 I N 2.207 122.881 120.570 0.174 0.000 4.050 29 I HA 0.477 4.571 4.170 -0.127 0.000 0.327 29 I C 1.095 177.313 176.117 0.169 0.000 1.473 29 I CA -0.226 61.180 61.300 0.176 0.000 1.124 29 I CB -0.576 37.489 38.000 0.109 0.000 1.129 29 I HN 0.844 nan 8.210 nan 0.000 0.428 30 G N 3.185 112.055 108.800 0.117 0.000 2.629 30 G HA2 -0.342 3.542 3.960 -0.127 0.000 0.313 30 G HA3 -0.342 3.542 3.960 -0.127 0.000 0.313 30 G C 0.456 175.339 174.900 -0.029 0.000 1.217 30 G CA 0.828 45.910 45.100 -0.029 0.000 0.994 30 G HN 0.371 nan 8.290 nan 0.000 0.549 31 L N 0.411 121.384 121.223 -0.417 0.000 2.640 31 L HA 0.307 4.571 4.340 -0.127 0.000 0.230 31 L C 0.396 177.113 176.870 -0.255 0.000 1.123 31 L CA -0.135 54.564 54.840 -0.235 0.000 0.900 31 L CB 0.215 42.099 42.059 -0.293 0.000 1.146 31 L HN 0.408 nan 8.230 nan 0.000 0.484 32 Y N 1.636 121.960 120.300 0.041 0.000 2.735 32 Y HA 0.288 4.762 4.550 -0.127 0.000 0.354 32 Y C 0.133 175.913 175.900 -0.201 0.000 1.288 32 Y CA -0.341 57.729 58.100 -0.050 0.000 1.836 32 Y CB -0.193 38.251 38.460 -0.025 0.000 1.920 32 Y HN -0.018 nan 8.280 nan 0.000 0.438 33 L N 1.599 122.709 121.223 -0.188 0.000 2.385 33 L HA 0.904 5.168 4.340 -0.127 0.000 0.273 33 L C -0.864 175.845 176.870 -0.270 0.000 0.990 33 L CA -0.621 53.955 54.840 -0.440 0.000 0.821 33 L CB 1.718 43.172 42.059 -1.008 0.000 1.279 33 L HN 0.321 nan 8.230 nan 0.000 0.412 34 A N 4.049 126.690 122.820 -0.298 0.000 2.384 34 A HA 0.811 5.055 4.320 -0.127 0.000 0.312 34 A C -2.073 175.318 177.584 -0.322 0.000 1.113 34 A CA -0.521 51.399 52.037 -0.194 0.000 0.779 34 A CB 1.122 20.053 19.000 -0.115 0.000 1.307 34 A HN 0.744 nan 8.150 nan 0.000 0.436 35 W N -0.265 120.932 121.300 -0.172 0.000 2.736 35 W HA 0.673 5.257 4.660 -0.127 0.000 0.335 35 W C -1.224 175.128 176.519 -0.278 0.000 1.059 35 W CA 0.033 57.351 57.345 -0.046 0.000 1.226 35 W CB 1.573 31.051 29.460 0.029 0.000 1.416 35 W HN 0.605 nan 8.180 nan 0.000 0.505 36 Y N 1.039 121.610 120.300 0.452 0.000 2.499 36 Y HA 0.374 4.848 4.550 -0.127 0.000 0.347 36 Y C -0.041 176.016 175.900 0.262 0.000 0.987 36 Y CA -1.335 56.946 58.100 0.302 0.000 1.044 36 Y CB 2.180 40.810 38.460 0.283 0.000 1.245 36 Y HN 0.292 nan 8.280 nan 0.000 0.461 37 Q N 2.567 122.487 119.800 0.199 0.000 2.309 37 Q HA 0.444 4.708 4.340 -0.127 0.000 0.264 37 Q C -1.560 174.422 176.000 -0.030 0.000 1.008 37 Q CA -0.829 54.892 55.803 -0.136 0.000 0.853 37 Q CB 2.013 30.616 28.738 -0.226 0.000 1.314 37 Q HN 0.815 nan 8.270 nan 0.000 0.448 38 Q N 3.061 122.808 119.800 -0.089 0.000 2.285 38 Q HA 0.383 4.647 4.340 -0.127 0.000 0.269 38 Q C -1.623 174.362 176.000 -0.025 0.000 1.030 38 Q CA -0.558 55.253 55.803 0.014 0.000 0.788 38 Q CB 1.821 30.648 28.738 0.147 0.000 1.266 38 Q HN 0.540 nan 8.270 nan 0.000 0.438 39 K N 3.280 123.678 120.400 -0.004 0.000 2.123 39 K HA 0.512 4.756 4.320 -0.127 0.000 0.248 39 K C -2.520 174.096 176.600 0.027 0.000 0.969 39 K CA -2.022 54.273 56.287 0.014 0.000 0.882 39 K CB 1.148 33.661 32.500 0.022 0.000 1.080 39 K HN 0.399 nan 8.250 nan 0.000 0.441 40 P HA -0.061 nan 4.420 nan 0.000 0.261 40 P C 0.497 177.811 177.300 0.023 0.000 1.183 40 P CA 0.994 64.114 63.100 0.034 0.000 0.761 40 P CB 0.397 32.120 31.700 0.038 0.000 0.785 41 G N 1.640 110.450 108.800 0.016 0.000 2.205 41 G HA2 -0.217 3.667 3.960 -0.127 0.000 0.261 41 G HA3 -0.217 3.667 3.960 -0.127 0.000 0.261 41 G C 0.153 175.054 174.900 0.002 0.000 0.980 41 G CA 0.039 45.144 45.100 0.008 0.000 0.632 41 G HN 0.507 nan 8.290 nan 0.000 0.533 42 K N 0.461 120.864 120.400 0.005 0.000 2.221 42 K HA 0.814 5.058 4.320 -0.127 0.000 0.243 42 K C 0.526 177.121 176.600 -0.008 0.000 0.968 42 K CA -0.075 56.213 56.287 0.001 0.000 0.846 42 K CB 1.627 34.132 32.500 0.009 0.000 1.141 42 K HN 0.663 nan 8.250 nan 0.000 0.434 43 A N 2.510 125.324 122.820 -0.010 0.000 2.425 43 A HA 0.378 4.622 4.320 -0.127 0.000 0.242 43 A C -2.053 175.529 177.584 -0.004 0.000 1.077 43 A CA -0.798 51.227 52.037 -0.021 0.000 0.781 43 A CB -0.694 18.297 19.000 -0.016 0.000 1.020 43 A HN 0.365 nan 8.150 nan 0.000 0.494 44 P HA 0.268 nan 4.420 nan 0.000 0.270 44 P C -0.623 176.743 177.300 0.110 0.000 1.223 44 P CA -0.118 63.010 63.100 0.047 0.000 0.785 44 P CB 0.441 32.124 31.700 -0.027 0.000 0.923 45 K N 1.813 122.317 120.400 0.173 0.000 2.397 45 K HA 0.409 4.653 4.320 -0.127 0.000 0.253 45 K C -1.148 175.565 176.600 0.189 0.000 0.932 45 K CA -0.969 55.405 56.287 0.144 0.000 0.795 45 K CB 0.983 33.508 32.500 0.043 0.000 1.159 45 K HN 0.256 nan 8.250 nan 0.000 0.424 46 L N 5.797 127.104 121.223 0.140 0.000 2.410 46 L HA 0.164 4.428 4.340 -0.127 0.000 0.273 46 L C -0.088 176.703 176.870 -0.132 0.000 1.152 46 L CA 0.495 55.258 54.840 -0.128 0.000 0.855 46 L CB 0.488 42.511 42.059 -0.061 0.000 1.129 46 L HN 0.887 nan 8.230 nan 0.000 0.463 47 L N 5.083 126.194 121.223 -0.187 0.000 2.433 47 L HA 0.332 4.596 4.340 -0.127 0.000 0.200 47 L C -0.050 176.795 176.870 -0.042 0.000 1.059 47 L CA 0.014 54.764 54.840 -0.150 0.000 0.835 47 L CB 0.151 42.083 42.059 -0.211 0.000 1.076 47 L HN 0.440 nan 8.230 nan 0.000 0.481 48 I N -0.455 120.123 120.570 0.013 0.000 2.722 48 I HA 0.299 4.393 4.170 -0.127 0.000 0.295 48 I C -1.192 174.990 176.117 0.108 0.000 1.161 48 I CA -0.626 60.715 61.300 0.069 0.000 1.032 48 I CB 2.010 40.116 38.000 0.177 0.000 1.244 48 I HN 0.029 nan 8.210 nan 0.000 0.421 49 Y N 2.090 122.396 120.300 0.011 0.000 2.605 49 Y HA 0.782 5.256 4.550 -0.127 0.000 0.343 49 Y C 0.578 176.502 175.900 0.039 0.000 1.036 49 Y CA -1.254 56.842 58.100 -0.007 0.000 1.065 49 Y CB 1.325 39.769 38.460 -0.028 0.000 1.288 49 Y HN 0.765 nan 8.280 nan 0.000 0.481 50 A N 0.925 123.847 122.820 0.170 0.000 2.745 50 A HA 0.037 4.281 4.320 -0.127 0.000 0.296 50 A C 1.564 179.163 177.584 0.024 0.000 1.500 50 A CA 2.234 54.334 52.037 0.106 0.000 0.766 50 A CB -2.230 16.858 19.000 0.147 0.000 1.030 50 A HN 2.808 nan 8.150 nan 0.000 0.489 51 A N -2.997 119.861 122.820 0.063 0.000 2.617 51 A HA -0.196 4.048 4.320 -0.127 0.000 0.236 51 A C 2.170 179.848 177.584 0.158 0.000 0.551 51 A CA 2.706 54.856 52.037 0.187 0.000 1.144 51 A CB -2.211 16.964 19.000 0.292 0.000 1.384 51 A HN 2.557 nan 8.150 nan 0.000 0.694 52 S N -1.912 113.799 115.700 0.017 0.000 2.817 52 S HA 0.538 4.932 4.470 -0.127 0.000 0.262 52 S C 0.166 174.687 174.600 -0.132 0.000 1.051 52 S CA 0.947 59.135 58.200 -0.021 0.000 1.185 52 S CB 0.148 63.344 63.200 -0.006 0.000 1.152 52 S HN 1.075 nan 8.310 nan 0.000 0.653 53 S N 2.636 118.146 115.700 -0.315 0.000 2.489 53 S HA 0.531 4.925 4.470 -0.127 0.000 0.277 53 S C -0.488 173.823 174.600 -0.481 0.000 1.230 53 S CA -0.482 57.398 58.200 -0.533 0.000 1.053 53 S CB 0.938 63.488 63.200 -1.083 0.000 0.955 53 S HN 0.514 nan 8.310 nan 0.000 0.488 54 L N 4.235 125.334 121.223 -0.207 0.000 2.319 54 L HA 0.330 4.594 4.340 -0.127 0.000 0.280 54 L C 0.210 177.117 176.870 0.061 0.000 1.099 54 L CA -0.116 54.693 54.840 -0.053 0.000 0.828 54 L CB 0.801 42.860 42.059 0.000 0.000 1.150 54 L HN 0.611 nan 8.230 nan 0.000 0.442 55 Q N 3.227 123.108 119.800 0.136 0.000 2.330 55 Q HA 0.117 4.381 4.340 -0.127 0.000 0.279 55 Q C 0.067 176.134 176.000 0.112 0.000 1.024 55 Q CA 0.605 56.532 55.803 0.207 0.000 0.900 55 Q CB 0.751 29.566 28.738 0.129 0.000 1.221 55 Q HN 0.749 nan 8.270 nan 0.000 0.396 56 S N 3.223 118.988 115.700 0.108 0.000 2.626 56 S HA 0.280 4.674 4.470 -0.127 0.000 0.303 56 S C 1.033 175.661 174.600 0.045 0.000 1.256 56 S CA 1.143 59.383 58.200 0.067 0.000 1.069 56 S CB -0.692 62.540 63.200 0.052 0.000 0.807 56 S HN 1.317 nan 8.310 nan 0.000 0.500 57 G N 2.914 111.739 108.800 0.042 0.000 2.195 57 G HA2 -0.233 3.651 3.960 -0.127 0.000 0.246 57 G HA3 -0.233 3.651 3.960 -0.127 0.000 0.246 57 G C 0.113 175.035 174.900 0.037 0.000 0.984 57 G CA 0.036 45.158 45.100 0.035 0.000 0.633 57 G HN 1.100 nan 8.290 nan 0.000 0.525 58 V N 2.627 122.562 119.914 0.036 0.000 2.583 58 V HA 0.445 4.489 4.120 -0.127 0.000 0.287 58 V C -1.319 174.837 176.094 0.103 0.000 1.051 58 V CA -1.308 61.012 62.300 0.033 0.000 1.010 58 V CB 1.215 33.021 31.823 -0.029 0.000 0.988 58 V HN 0.156 nan 8.190 nan 0.000 0.478 59 P HA 0.057 nan 4.420 nan 0.000 0.266 59 P C 0.728 178.151 177.300 0.205 0.000 1.195 59 P CA 0.047 63.261 63.100 0.191 0.000 0.768 59 P CB 0.489 32.332 31.700 0.238 0.000 0.838 60 S N 2.803 118.560 115.700 0.094 0.000 2.603 60 S HA -0.118 4.276 4.470 -0.127 0.000 0.229 60 S C 1.402 176.007 174.600 0.008 0.000 0.972 60 S CA 0.082 58.317 58.200 0.058 0.000 0.935 60 S CB -0.684 62.529 63.200 0.022 0.000 0.769 60 S HN 0.535 nan 8.310 nan 0.000 0.536 61 R N -0.187 120.284 120.500 -0.047 0.000 2.285 61 R HA 0.132 4.396 4.340 -0.127 0.000 0.213 61 R C -0.464 175.641 176.300 -0.326 0.000 1.068 61 R CA 0.321 56.296 56.100 -0.208 0.000 1.004 61 R CB -0.589 29.528 30.300 -0.304 0.000 0.873 61 R HN 0.402 nan 8.270 nan 0.000 0.467 62 F N 2.166 122.063 119.950 -0.088 0.000 2.420 62 F HA 0.273 4.724 4.527 -0.127 0.000 0.352 62 F C 0.462 176.192 175.800 -0.117 0.000 1.108 62 F CA -0.253 57.675 58.000 -0.120 0.000 1.162 62 F CB 1.507 40.457 39.000 -0.085 0.000 1.118 62 F HN 0.085 nan 8.300 nan 0.000 0.510 63 S N 1.543 117.242 115.700 -0.001 0.000 2.564 63 S HA 0.926 5.320 4.470 -0.127 0.000 0.274 63 S C -0.674 173.876 174.600 -0.083 0.000 1.124 63 S CA -0.857 57.322 58.200 -0.034 0.000 0.869 63 S CB 1.797 64.965 63.200 -0.054 0.000 1.105 63 S HN 0.894 nan 8.310 nan 0.000 0.472 64 G N 0.413 109.192 108.800 -0.035 0.000 2.524 64 G HA2 0.728 4.612 3.960 -0.127 0.000 0.310 64 G HA3 0.728 4.612 3.960 -0.127 0.000 0.310 64 G C -0.697 174.243 174.900 0.066 0.000 1.279 64 G CA -0.517 44.590 45.100 0.012 0.000 0.974 64 G HN 1.482 nan 8.290 nan 0.000 0.484 65 S N -0.606 115.166 115.700 0.120 0.000 2.685 65 S HA 0.973 5.367 4.470 -0.127 0.000 0.282 65 S C 0.014 174.699 174.600 0.141 0.000 1.159 65 S CA -0.076 58.179 58.200 0.093 0.000 0.833 65 S CB 1.797 65.008 63.200 0.018 0.000 1.151 65 S HN 2.617 nan 8.310 nan 0.000 0.485 66 G N -0.299 108.497 108.800 -0.006 0.000 2.440 66 G HA2 0.407 4.291 3.960 -0.127 0.000 0.684 66 G HA3 0.407 4.291 3.960 -0.127 0.000 0.684 66 G C -0.635 174.025 174.900 -0.399 0.000 1.309 66 G CA -0.171 44.774 45.100 -0.258 0.000 0.931 66 G HN 1.752 nan 8.290 nan 0.000 0.612 67 S N -1.255 113.991 115.700 -0.756 0.000 2.578 67 S HA 0.821 5.215 4.470 -0.127 0.000 0.272 67 S C 0.995 175.283 174.600 -0.520 0.000 1.145 67 S CA 1.387 59.296 58.200 -0.485 0.000 0.835 67 S CB 0.965 64.049 63.200 -0.194 0.000 1.104 67 S HN 3.000 nan 8.310 nan 0.000 0.458 68 G N 2.239 110.945 108.800 -0.156 0.000 2.950 68 G HA2 -0.344 3.540 3.960 -0.127 0.000 0.299 68 G HA3 -0.344 3.540 3.960 -0.127 0.000 0.299 68 G C 0.929 175.881 174.900 0.086 0.000 1.310 68 G CA 1.554 46.633 45.100 -0.036 0.000 0.994 68 G HN 1.956 nan 8.290 nan 0.000 0.575 69 T N -2.405 112.135 114.554 -0.024 0.000 2.975 69 T HA 0.421 4.695 4.350 -0.127 0.000 0.257 69 T C 0.058 174.826 174.700 0.113 0.000 1.003 69 T CA 1.040 63.220 62.100 0.133 0.000 0.932 69 T CB 0.707 69.621 68.868 0.076 0.000 1.087 69 T HN 0.506 nan 8.240 nan 0.000 0.512 70 D N 0.862 121.123 120.400 -0.231 0.000 2.593 70 D HA 0.547 5.111 4.640 -0.127 0.000 0.251 70 D C -1.467 174.585 176.300 -0.414 0.000 1.140 70 D CA -0.262 53.654 54.000 -0.140 0.000 0.855 70 D CB 1.757 42.501 40.800 -0.094 0.000 1.267 70 D HN 0.195 nan 8.370 nan 0.000 0.532 71 F N 0.286 120.309 119.950 0.123 0.000 2.613 71 F HA 0.468 4.919 4.527 -0.127 0.000 0.314 71 F C 0.483 176.460 175.800 0.295 0.000 1.075 71 F CA -0.699 57.421 58.000 0.200 0.000 0.945 71 F CB 2.303 41.440 39.000 0.229 0.000 1.310 71 F HN 0.048 nan 8.300 nan 0.000 0.467 72 T N 0.057 114.877 114.554 0.443 0.000 2.912 72 T HA 0.707 4.981 4.350 -0.127 0.000 0.299 72 T C -1.688 172.976 174.700 -0.061 0.000 1.052 72 T CA -0.736 61.493 62.100 0.214 0.000 0.996 72 T CB 1.830 70.731 68.868 0.055 0.000 1.070 72 T HN 0.609 nan 8.240 nan 0.000 0.465 73 L N 1.974 122.855 121.223 -0.569 0.000 2.307 73 L HA 0.763 5.027 4.340 -0.127 0.000 0.284 73 L C -0.544 176.030 176.870 -0.493 0.000 1.023 73 L CA 0.104 54.405 54.840 -0.899 0.000 0.810 73 L CB 1.876 42.867 42.059 -1.781 0.000 1.231 73 L HN 0.956 nan 8.230 nan 0.000 0.423 74 T N 6.355 120.701 114.554 -0.347 0.000 2.807 74 T HA 0.596 4.870 4.350 -0.127 0.000 0.279 74 T C -0.306 174.211 174.700 -0.305 0.000 0.993 74 T CA -0.124 61.812 62.100 -0.272 0.000 0.970 74 T CB 0.910 69.667 68.868 -0.185 0.000 0.950 74 T HN 0.425 nan 8.240 nan 0.000 0.441 75 I N 2.652 123.007 120.570 -0.359 0.000 2.354 75 I HA 0.307 4.401 4.170 -0.127 0.000 0.286 75 I C 0.296 176.193 176.117 -0.366 0.000 1.007 75 I CA -0.576 60.429 61.300 -0.492 0.000 1.167 75 I CB 1.396 39.031 38.000 -0.609 0.000 1.320 75 I HN 0.493 nan 8.210 nan 0.000 0.458 76 S N 3.601 119.104 115.700 -0.328 0.000 2.537 76 S HA 0.184 4.578 4.470 -0.127 0.000 0.275 76 S C 0.484 174.944 174.600 -0.235 0.000 1.272 76 S CA -0.349 57.713 58.200 -0.230 0.000 1.050 76 S CB 1.257 64.354 63.200 -0.172 0.000 0.961 76 S HN 0.770 nan 8.310 nan 0.000 0.496 77 S N 1.933 117.526 115.700 -0.178 0.000 3.527 77 S HA -0.184 4.210 4.470 -0.127 0.000 0.409 77 S C -0.062 174.420 174.600 -0.197 0.000 0.900 77 S CA -0.329 57.779 58.200 -0.152 0.000 1.320 77 S CB -1.345 61.782 63.200 -0.121 0.000 0.915 77 S HN 0.669 nan 8.310 nan 0.000 0.575 78 L N 3.684 124.775 121.223 -0.220 0.000 2.578 78 L HA 0.238 4.502 4.340 -0.127 0.000 0.279 78 L C 0.617 177.348 176.870 -0.231 0.000 1.227 78 L CA 1.269 55.937 54.840 -0.287 0.000 0.900 78 L CB 0.570 42.447 42.059 -0.303 0.000 1.144 78 L HN 0.576 nan 8.230 nan 0.000 0.496 79 Q N 5.772 125.427 119.800 -0.243 0.000 2.297 79 Q HA 0.387 4.651 4.340 -0.127 0.000 0.269 79 Q C -1.832 174.094 176.000 -0.124 0.000 1.051 79 Q CA -1.958 53.768 55.803 -0.129 0.000 0.869 79 Q CB 0.994 29.688 28.738 -0.073 0.000 1.346 79 Q HN 0.383 nan 8.270 nan 0.000 0.457 80 P HA -0.184 nan 4.420 nan 0.000 0.218 80 P C 0.845 178.269 177.300 0.206 0.000 1.148 80 P CA 1.361 64.598 63.100 0.228 0.000 0.822 80 P CB 0.315 32.120 31.700 0.176 0.000 0.784 81 E N -0.790 119.470 120.200 0.099 0.000 2.478 81 E HA -0.125 4.149 4.350 -0.127 0.000 0.198 81 E C 0.391 177.058 176.600 0.112 0.000 1.046 81 E CA 0.889 57.356 56.400 0.113 0.000 0.870 81 E CB -0.720 29.037 29.700 0.095 0.000 0.818 81 E HN 0.270 nan 8.360 nan 0.000 0.527 82 D N 0.396 120.800 120.400 0.006 0.000 2.350 82 D HA 0.064 4.628 4.640 -0.127 0.000 0.213 82 D C -0.318 175.992 176.300 0.017 0.000 1.031 82 D CA 0.035 54.063 54.000 0.045 0.000 0.861 82 D CB -0.233 40.502 40.800 -0.108 0.000 0.926 82 D HN 0.105 nan 8.370 nan 0.000 0.520 83 F N 1.397 121.444 119.950 0.161 0.000 2.502 83 F HA 0.420 4.872 4.527 -0.126 0.000 0.371 83 F C 0.972 176.841 175.800 0.116 0.000 1.083 83 F CA -0.212 57.875 58.000 0.145 0.000 1.174 83 F CB 0.442 39.493 39.000 0.086 0.000 1.096 83 F HN -0.150 nan 8.300 nan 0.000 0.545 84 A N 1.773 124.752 122.820 0.265 0.000 2.410 84 A HA 0.667 4.911 4.320 -0.127 0.000 0.300 84 A C -0.972 176.598 177.584 -0.023 0.000 1.077 84 A CA -0.934 51.129 52.037 0.042 0.000 0.610 84 A CB 0.473 19.382 19.000 -0.152 0.000 1.371 84 A HN 0.377 nan 8.150 nan 0.000 0.510 85 T N 0.753 115.200 114.554 -0.178 0.000 2.867 85 T HA 0.661 4.935 4.350 -0.127 0.000 0.282 85 T C -1.439 172.988 174.700 -0.455 0.000 1.000 85 T CA 0.293 62.277 62.100 -0.193 0.000 1.042 85 T CB 0.434 69.204 68.868 -0.163 0.000 0.973 85 T HN 0.366 nan 8.240 nan 0.000 0.465 86 Y N 1.255 121.479 120.300 -0.127 0.000 2.409 86 Y HA 0.559 5.033 4.550 -0.126 0.000 0.343 86 Y C -0.750 175.119 175.900 -0.051 0.000 0.973 86 Y CA -1.040 57.087 58.100 0.046 0.000 1.064 86 Y CB 1.377 39.931 38.460 0.158 0.000 1.207 86 Y HN 0.574 nan 8.280 nan 0.000 0.452 87 Y N 1.646 122.243 120.300 0.495 0.000 2.391 87 Y HA 0.513 4.987 4.550 -0.127 0.000 0.341 87 Y C 0.165 176.292 175.900 0.379 0.000 0.965 87 Y CA -1.461 56.877 58.100 0.396 0.000 1.067 87 Y CB 1.306 39.943 38.460 0.295 0.000 1.199 87 Y HN 0.783 nan 8.280 nan 0.000 0.450 88 c N 1.966 120.652 118.600 0.143 0.000 2.422 88 c HA 0.763 5.257 4.570 -0.127 0.000 0.364 88 c C -0.411 173.624 174.090 -0.092 0.000 1.251 88 c CA -0.552 55.522 56.329 -0.424 0.000 2.441 88 c CB 1.262 43.147 42.510 -1.041 0.000 2.393 88 c HN 0.873 nan 8.230 nan 0.000 0.606 89 Q N 1.593 121.228 119.800 -0.276 0.000 2.280 89 Q HA 0.347 4.611 4.340 -0.127 0.000 0.259 89 Q C -1.452 174.320 176.000 -0.379 0.000 0.964 89 Q CA -0.004 55.574 55.803 -0.375 0.000 0.844 89 Q CB 2.057 30.530 28.738 -0.443 0.000 1.334 89 Q HN 0.997 nan 8.270 nan 0.000 0.423 90 Q N 1.308 120.909 119.800 -0.332 0.000 2.261 90 Q HA 0.648 4.912 4.340 -0.127 0.000 0.252 90 Q C 0.174 176.058 176.000 -0.192 0.000 0.915 90 Q CA 0.003 55.664 55.803 -0.236 0.000 0.915 90 Q CB 1.385 30.036 28.738 -0.146 0.000 1.204 90 Q HN 0.670 nan 8.270 nan 0.000 0.421 91 G N 1.954 110.668 108.800 -0.143 0.000 3.993 91 G HA2 -0.000 3.884 3.960 -0.127 0.000 0.294 91 G HA3 -0.000 3.884 3.960 -0.127 0.000 0.294 91 G C 0.371 175.280 174.900 0.015 0.000 1.043 91 G CA -0.175 44.816 45.100 -0.182 0.000 0.839 91 G HN 0.660 nan 8.290 nan 0.000 0.516 92 N N 1.242 120.003 118.700 0.103 0.000 2.109 92 N HA -0.024 4.640 4.740 -0.127 0.000 0.188 92 N C 1.095 176.644 175.510 0.066 0.000 1.034 92 N CA 1.801 54.924 53.050 0.122 0.000 0.846 92 N CB 0.249 38.855 38.487 0.199 0.000 1.010 92 N HN 0.321 nan 8.380 nan 0.000 0.425 93 T N -2.602 112.010 114.554 0.097 0.000 2.868 93 T HA 0.473 4.747 4.350 -0.127 0.000 0.306 93 T C -0.351 174.333 174.700 -0.027 0.000 1.224 93 T CA -0.928 61.191 62.100 0.033 0.000 1.012 93 T CB 1.061 69.933 68.868 0.007 0.000 1.221 93 T HN -0.015 nan 8.240 nan 0.000 0.499 94 L N 2.017 123.126 121.223 -0.190 0.000 2.452 94 L HA 0.465 4.729 4.340 -0.127 0.000 0.267 94 L C 1.121 177.893 176.870 -0.164 0.000 1.188 94 L CA -0.659 53.975 54.840 -0.343 0.000 0.821 94 L CB 1.132 42.961 42.059 -0.384 0.000 1.102 94 L HN 0.900 nan 8.230 nan 0.000 0.470 95 S N 1.352 116.966 115.700 -0.143 0.000 2.565 95 S HA 0.233 4.627 4.470 -0.127 0.000 0.276 95 S C -0.328 174.193 174.600 -0.131 0.000 1.326 95 S CA -0.621 57.460 58.200 -0.199 0.000 1.045 95 S CB 0.247 63.384 63.200 -0.105 0.000 0.918 95 S HN 0.214 nan 8.310 nan 0.000 0.505 96 Y N 3.005 123.250 120.300 -0.092 0.000 2.712 96 Y HA 0.259 4.733 4.550 -0.127 0.000 0.333 96 Y C 1.394 177.188 175.900 -0.178 0.000 1.225 96 Y CA -0.247 57.755 58.100 -0.163 0.000 1.499 96 Y CB -0.079 38.260 38.460 -0.203 0.000 1.288 96 Y HN 0.750 nan 8.280 nan 0.000 0.575 97 T N 0.492 115.003 114.554 -0.070 0.000 2.909 97 T HA 0.762 5.036 4.350 -0.127 0.000 0.299 97 T C -1.008 173.549 174.700 -0.238 0.000 1.073 97 T CA -0.950 61.102 62.100 -0.080 0.000 0.999 97 T CB 1.306 70.173 68.868 -0.002 0.000 1.098 97 T HN 0.199 nan 8.240 nan 0.000 0.477 98 F N 0.512 120.452 119.950 -0.017 0.000 2.507 98 F HA 0.698 5.149 4.527 -0.126 0.000 0.327 98 F C 1.318 177.139 175.800 0.036 0.000 1.068 98 F CA -0.538 57.453 58.000 -0.015 0.000 0.965 98 F CB 1.578 40.540 39.000 -0.064 0.000 1.192 98 F HN 1.010 nan 8.300 nan 0.000 0.476 99 G N 0.584 109.543 108.800 0.264 0.000 2.684 99 G HA2 0.200 4.084 3.960 -0.127 0.000 0.255 99 G HA3 0.200 4.084 3.960 -0.127 0.000 0.255 99 G C 0.420 175.515 174.900 0.326 0.000 1.219 99 G CA -0.414 44.820 45.100 0.224 0.000 0.901 99 G HN 0.647 nan 8.290 nan 0.000 0.548 100 Q N -0.095 119.850 119.800 0.241 0.000 2.403 100 Q HA 0.267 4.531 4.340 -0.127 0.000 0.203 100 Q C 0.744 176.889 176.000 0.242 0.000 0.932 100 Q CA 0.875 56.824 55.803 0.242 0.000 0.945 100 Q CB -0.327 28.502 28.738 0.152 0.000 1.045 100 Q HN 1.862 nan 8.270 nan 0.000 0.511 101 G N 0.181 109.061 108.800 0.133 0.000 2.712 101 G HA2 -0.115 3.769 3.960 -0.127 0.000 0.686 101 G HA3 -0.115 3.769 3.960 -0.127 0.000 0.686 101 G C -1.009 173.848 174.900 -0.072 0.000 1.181 101 G CA -0.311 44.624 45.100 -0.275 0.000 0.762 101 G HN 0.193 nan 8.290 nan 0.000 0.641 102 T N 1.700 116.220 114.554 -0.056 0.000 2.881 102 T HA 0.517 4.791 4.350 -0.127 0.000 0.291 102 T C 0.119 174.876 174.700 0.096 0.000 0.990 102 T CA -0.602 61.541 62.100 0.071 0.000 0.976 102 T CB 1.621 70.578 68.868 0.147 0.000 0.970 102 T HN 0.701 nan 8.240 nan 0.000 0.438 103 K N 3.167 123.623 120.400 0.093 0.000 2.248 103 K HA 0.503 4.747 4.320 -0.127 0.000 0.281 103 K C -0.701 176.014 176.600 0.192 0.000 1.054 103 K CA -0.501 55.864 56.287 0.130 0.000 0.903 103 K CB 0.566 33.130 32.500 0.106 0.000 1.077 103 K HN 0.325 nan 8.250 nan 0.000 0.474 104 V N 5.266 125.342 119.914 0.270 0.000 2.348 104 V HA 0.179 4.223 4.120 -0.127 0.000 0.270 104 V C -0.207 176.133 176.094 0.410 0.000 1.037 104 V CA -0.427 62.054 62.300 0.302 0.000 0.872 104 V CB 0.877 32.876 31.823 0.293 0.000 1.002 104 V HN 0.845 nan 8.190 nan 0.000 0.464 105 E N 3.974 124.386 120.200 0.352 0.000 2.243 105 E HA 0.605 4.879 4.350 -0.127 0.000 0.260 105 E C -0.872 175.842 176.600 0.191 0.000 0.985 105 E CA -0.994 55.570 56.400 0.274 0.000 0.858 105 E CB 2.292 32.137 29.700 0.242 0.000 1.210 105 E HN 0.516 nan 8.360 nan 0.000 0.411 106 I N 1.874 122.340 120.570 -0.174 0.000 2.352 106 I HA 0.143 4.237 4.170 -0.127 0.000 0.290 106 I C 0.067 176.116 176.117 -0.114 0.000 1.036 106 I CA -0.570 60.495 61.300 -0.393 0.000 1.336 106 I CB 0.501 38.058 38.000 -0.739 0.000 1.407 106 I HN 0.223 nan 8.210 nan 0.000 0.497 107 K N 7.726 128.112 120.400 -0.024 0.000 2.298 107 K HA 0.418 4.662 4.320 -0.127 0.000 0.280 107 K C -0.277 176.164 176.600 -0.264 0.000 1.032 107 K CA -0.018 56.248 56.287 -0.035 0.000 0.958 107 K CB 0.649 33.184 32.500 0.058 0.000 0.978 107 K HN 0.747 nan 8.250 nan 0.000 0.472 108 R N 0.098 120.270 120.500 -0.548 0.000 2.844 108 R HA 0.477 4.742 4.340 -0.127 0.000 0.264 108 R C -0.899 175.194 176.300 -0.346 0.000 1.077 108 R CA -0.920 54.892 56.100 -0.480 0.000 0.953 108 R CB -0.018 29.936 30.300 -0.577 0.000 1.272 108 R HN 0.597 nan 8.270 nan 0.000 0.447 109 T N -1.012 113.438 114.554 -0.173 0.000 2.868 109 T HA 0.329 4.603 4.350 -0.127 0.000 0.292 109 T C 0.566 175.341 174.700 0.125 0.000 1.028 109 T CA -0.808 61.291 62.100 -0.002 0.000 1.059 109 T CB 1.025 69.897 68.868 0.007 0.000 0.991 109 T HN 0.311 nan 8.240 nan 0.000 0.531 110 V N 1.700 121.744 119.914 0.216 0.000 2.599 110 V HA 0.435 4.479 4.120 -0.127 0.000 0.300 110 V C 0.715 176.960 176.094 0.252 0.000 1.034 110 V CA 0.179 62.663 62.300 0.306 0.000 1.115 110 V CB -0.162 31.786 31.823 0.210 0.000 0.934 110 V HN 1.234 nan 8.190 nan 0.000 0.485 111 A N 4.782 127.800 122.820 0.330 0.000 2.375 111 A HA 0.822 5.066 4.320 -0.127 0.000 0.295 111 A C -0.014 177.697 177.584 0.212 0.000 1.066 111 A CA -0.201 51.970 52.037 0.224 0.000 0.722 111 A CB 1.239 20.349 19.000 0.184 0.000 1.206 111 A HN 1.300 nan 8.150 nan 0.000 0.435 112 A N 4.243 127.144 122.820 0.135 0.000 2.407 112 A HA 0.676 4.920 4.320 -0.127 0.000 0.248 112 A C -2.177 175.398 177.584 -0.015 0.000 1.082 112 A CA -1.117 50.948 52.037 0.047 0.000 0.785 112 A CB -0.333 18.698 19.000 0.053 0.000 1.020 112 A HN 0.604 nan 8.150 nan 0.000 0.489 113 P HA 0.200 nan 4.420 nan 0.000 0.275 113 P C -0.533 176.739 177.300 -0.047 0.000 1.228 113 P CA -0.176 62.903 63.100 -0.035 0.000 0.786 113 P CB 0.943 32.500 31.700 -0.238 0.000 0.927 114 S N 0.843 116.552 115.700 0.015 0.000 2.513 114 S HA 0.351 4.745 4.470 -0.127 0.000 0.276 114 S C 0.138 174.603 174.600 -0.224 0.000 1.254 114 S CA -0.541 57.593 58.200 -0.111 0.000 1.053 114 S CB 0.492 63.711 63.200 0.033 0.000 0.958 114 S HN 0.203 nan 8.310 nan 0.000 0.491 115 V N 4.244 123.859 119.914 -0.499 0.000 2.513 115 V HA 0.628 4.672 4.120 -0.127 0.000 0.299 115 V C -0.928 174.721 176.094 -0.742 0.000 1.035 115 V CA -0.621 61.433 62.300 -0.409 0.000 0.889 115 V CB 0.942 32.597 31.823 -0.280 0.000 0.988 115 V HN 0.781 nan 8.190 nan 0.000 0.440 116 F N 3.809 123.672 119.950 -0.145 0.000 2.578 116 F HA 0.659 5.109 4.527 -0.130 0.000 0.311 116 F C -0.280 175.277 175.800 -0.406 0.000 1.094 116 F CA -0.537 57.282 58.000 -0.303 0.000 0.923 116 F CB 1.994 40.762 39.000 -0.386 0.000 1.230 116 F HN 0.327 nan 8.300 nan 0.000 0.450 117 I N 2.565 122.980 120.570 -0.258 0.000 2.530 117 I HA 0.603 4.697 4.170 -0.127 0.000 0.297 117 I C -1.707 174.213 176.117 -0.330 0.000 1.011 117 I CA -0.725 60.492 61.300 -0.138 0.000 1.107 117 I CB 1.403 39.500 38.000 0.160 0.000 1.285 117 I HN 0.438 nan 8.210 nan 0.000 0.436 118 F N 7.518 127.613 119.950 0.241 0.000 2.507 118 F HA 0.545 4.990 4.527 -0.136 0.000 0.328 118 F C -2.193 173.594 175.800 -0.020 0.000 1.136 118 F CA -2.247 55.794 58.000 0.069 0.000 0.930 118 F CB 1.347 40.381 39.000 0.057 0.000 1.166 118 F HN 0.245 nan 8.300 nan 0.000 0.436 119 P HA 0.227 nan 4.420 nan 0.000 0.276 119 P C -2.667 174.521 177.300 -0.187 0.000 1.252 119 P CA -1.520 61.313 63.100 -0.445 0.000 0.802 119 P CB 0.239 31.392 31.700 -0.912 0.000 1.035 120 P HA 0.029 nan 4.420 nan 0.000 0.272 120 P C 0.128 177.315 177.300 -0.189 0.000 1.223 120 P CA 0.114 63.057 63.100 -0.260 0.000 0.784 120 P CB 0.198 31.605 31.700 -0.488 0.000 0.923 121 S N 0.681 116.297 115.700 -0.139 0.000 2.592 121 S HA 0.102 4.496 4.470 -0.127 0.000 0.271 121 S C 0.853 175.401 174.600 -0.085 0.000 1.326 121 S CA -0.419 57.722 58.200 -0.098 0.000 1.024 121 S CB 0.396 63.546 63.200 -0.083 0.000 0.921 121 S HN 0.348 nan 8.310 nan 0.000 0.527 122 D N 1.683 122.051 120.400 -0.054 0.000 2.178 122 D HA -0.093 4.472 4.640 -0.127 0.000 0.201 122 D C 1.664 177.942 176.300 -0.035 0.000 0.980 122 D CA 1.466 55.446 54.000 -0.033 0.000 0.842 122 D CB -0.256 40.535 40.800 -0.016 0.000 0.948 122 D HN 0.764 nan 8.370 nan 0.000 0.472 123 E N 0.813 120.989 120.200 -0.041 0.000 2.077 123 E HA -0.184 4.090 4.350 -0.127 0.000 0.193 123 E C 2.039 178.613 176.600 -0.044 0.000 0.989 123 E CA 0.810 57.188 56.400 -0.038 0.000 0.800 123 E CB -0.185 29.491 29.700 -0.039 0.000 0.746 123 E HN 0.319 nan 8.360 nan 0.000 0.452 124 Q N 0.328 120.091 119.800 -0.061 0.000 2.079 124 Q HA -0.131 4.133 4.340 -0.127 0.000 0.200 124 Q C 2.149 178.110 176.000 -0.064 0.000 0.974 124 Q CA 0.990 56.752 55.803 -0.068 0.000 0.840 124 Q CB -0.040 28.643 28.738 -0.093 0.000 0.898 124 Q HN 0.317 nan 8.270 nan 0.000 0.430 125 L N 1.295 122.476 121.223 -0.070 0.000 2.079 125 L HA -0.232 4.032 4.340 -0.127 0.000 0.210 125 L C 2.645 179.504 176.870 -0.018 0.000 1.081 125 L CA 1.685 56.496 54.840 -0.049 0.000 0.752 125 L CB -0.695 41.346 42.059 -0.030 0.000 0.896 125 L HN 0.305 nan 8.230 nan 0.000 0.433 126 K N 0.477 120.866 120.400 -0.017 0.000 2.160 126 K HA -0.195 4.049 4.320 -0.127 0.000 0.206 126 K C 1.844 178.438 176.600 -0.010 0.000 1.047 126 K CA 1.975 58.257 56.287 -0.009 0.000 0.930 126 K CB -0.371 32.122 32.500 -0.011 0.000 0.720 126 K HN 0.375 nan 8.250 nan 0.000 0.450 127 S N -1.080 114.609 115.700 -0.018 0.000 2.575 127 S HA 0.283 4.677 4.470 -0.127 0.000 0.215 127 S C 1.246 175.838 174.600 -0.014 0.000 0.966 127 S CA 0.044 58.234 58.200 -0.016 0.000 0.911 127 S CB 0.457 63.645 63.200 -0.021 0.000 0.780 127 S HN 0.680 nan 8.310 nan 0.000 0.514 128 G N -0.076 108.717 108.800 -0.012 0.000 2.179 128 G HA2 -0.153 3.731 3.960 -0.127 0.000 0.220 128 G HA3 -0.153 3.731 3.960 -0.127 0.000 0.220 128 G C 0.053 174.948 174.900 -0.008 0.000 0.990 128 G CA -0.011 45.087 45.100 -0.003 0.000 0.646 128 G HN 0.640 nan 8.290 nan 0.000 0.517 129 T N 0.212 114.747 114.554 -0.031 0.000 2.893 129 T HA 0.774 5.048 4.350 -0.127 0.000 0.291 129 T C -0.298 174.341 174.700 -0.102 0.000 1.028 129 T CA 0.329 62.401 62.100 -0.048 0.000 0.995 129 T CB 2.065 70.906 68.868 -0.045 0.000 1.051 129 T HN 1.468 nan 8.240 nan 0.000 0.470 130 A N 1.918 124.656 122.820 -0.138 0.000 2.310 130 A HA 0.705 4.949 4.320 -0.127 0.000 0.304 130 A C -0.182 177.260 177.584 -0.236 0.000 1.231 130 A CA -0.670 51.193 52.037 -0.291 0.000 0.799 130 A CB 0.800 19.501 19.000 -0.500 0.000 1.162 130 A HN 0.643 nan 8.150 nan 0.000 0.486 131 S N 1.274 116.847 115.700 -0.212 0.000 2.429 131 S HA 0.540 4.934 4.470 -0.127 0.000 0.302 131 S C -0.123 174.387 174.600 -0.150 0.000 1.115 131 S CA -0.453 57.652 58.200 -0.158 0.000 1.095 131 S CB 1.208 64.350 63.200 -0.097 0.000 0.987 131 S HN 0.583 nan 8.310 nan 0.000 0.474 132 V N 4.007 123.826 119.914 -0.158 0.000 2.435 132 V HA 0.547 4.591 4.120 -0.127 0.000 0.290 132 V C -0.229 175.937 176.094 0.121 0.000 1.030 132 V CA -0.681 61.609 62.300 -0.016 0.000 0.881 132 V CB 1.576 33.362 31.823 -0.060 0.000 0.983 132 V HN 0.626 nan 8.190 nan 0.000 0.445 133 V N 3.502 123.669 119.914 0.422 0.000 2.540 133 V HA 0.441 4.485 4.120 -0.127 0.000 0.302 133 V C -0.368 176.140 176.094 0.690 0.000 1.035 133 V CA -0.477 62.153 62.300 0.550 0.000 0.873 133 V CB 1.920 33.996 31.823 0.422 0.000 0.992 133 V HN 1.026 nan 8.190 nan 0.000 0.428 134 c N 6.558 125.525 118.600 0.611 0.000 2.345 134 c HA 0.796 5.290 4.570 -0.127 0.000 0.323 134 c C -0.545 173.696 174.090 0.252 0.000 1.276 134 c CA -0.607 55.874 56.329 0.253 0.000 1.543 134 c CB 0.542 42.934 42.510 -0.197 0.000 2.211 134 c HN 0.836 nan 8.230 nan 0.000 0.493 135 L N 6.699 128.077 121.223 0.258 0.000 2.322 135 L HA 0.780 5.044 4.340 -0.127 0.000 0.281 135 L C -1.292 175.726 176.870 0.246 0.000 1.014 135 L CA -0.098 54.931 54.840 0.315 0.000 0.815 135 L CB 1.310 43.650 42.059 0.469 0.000 1.247 135 L HN 0.558 nan 8.230 nan 0.000 0.421 136 L N 5.148 126.503 121.223 0.220 0.000 2.298 136 L HA 0.528 4.792 4.340 -0.127 0.000 0.284 136 L C -0.442 176.656 176.870 0.381 0.000 1.013 136 L CA -0.106 54.845 54.840 0.185 0.000 0.824 136 L CB 1.099 43.149 42.059 -0.016 0.000 1.221 136 L HN 0.624 nan 8.230 nan 0.000 0.418 137 N N 3.019 121.931 118.700 0.353 0.000 2.372 137 N HA 0.398 5.062 4.740 -0.127 0.000 0.291 137 N C -0.710 174.966 175.510 0.277 0.000 1.024 137 N CA -0.266 52.976 53.050 0.321 0.000 0.873 137 N CB 0.802 39.489 38.487 0.334 0.000 1.206 137 N HN 0.407 nan 8.380 nan 0.000 0.486 138 N N 1.660 120.456 118.700 0.159 0.000 2.681 138 N HA -0.214 4.450 4.740 -0.127 0.000 0.259 138 N C -1.364 174.215 175.510 0.115 0.000 1.066 138 N CA 0.852 53.939 53.050 0.061 0.000 0.717 138 N CB -1.673 36.856 38.487 0.070 0.000 0.885 138 N HN 0.488 nan 8.380 nan 0.000 0.547 139 F N -1.504 118.486 119.950 0.066 0.000 2.598 139 F HA 0.846 5.296 4.527 -0.129 0.000 0.327 139 F C -0.435 175.511 175.800 0.243 0.000 1.057 139 F CA -1.371 56.634 58.000 0.008 0.000 0.957 139 F CB 1.460 40.276 39.000 -0.305 0.000 1.278 139 F HN 0.036 nan 8.300 nan 0.000 0.484 140 Y N 2.174 122.699 120.300 0.374 0.000 2.480 140 Y HA 0.502 4.975 4.550 -0.127 0.000 0.329 140 Y C -2.968 173.241 175.900 0.514 0.000 1.127 140 Y CA -2.165 56.180 58.100 0.409 0.000 1.037 140 Y CB 2.458 41.036 38.460 0.197 0.000 1.320 140 Y HN 0.520 nan 8.280 nan 0.000 0.446 141 P HA 0.221 nan 4.420 nan 0.000 0.289 141 P C 0.075 177.324 177.300 -0.084 0.000 1.299 141 P CA -0.132 62.486 63.100 -0.804 0.000 0.766 141 P CB 1.207 32.557 31.700 -0.582 0.000 1.226 142 R N -0.036 120.247 120.500 -0.362 0.000 2.115 142 R HA -0.064 4.200 4.340 -0.127 0.000 0.230 142 R C 0.743 177.041 176.300 -0.003 0.000 1.111 142 R CA 0.786 56.610 56.100 -0.460 0.000 0.976 142 R CB -0.185 29.507 30.300 -1.013 0.000 0.870 142 R HN 0.532 nan 8.270 nan 0.000 0.445 143 E N 1.073 121.238 120.200 -0.059 0.000 2.351 143 E HA 0.227 4.501 4.350 -0.127 0.000 0.266 143 E C -1.127 175.474 176.600 0.001 0.000 1.031 143 E CA 0.288 56.660 56.400 -0.046 0.000 0.911 143 E CB 1.184 30.826 29.700 -0.097 0.000 0.986 143 E HN 0.283 nan 8.360 nan 0.000 0.446 144 A N 3.555 126.360 122.820 -0.025 0.000 2.574 144 A HA 0.527 4.771 4.320 -0.127 0.000 0.297 144 A C -1.078 176.449 177.584 -0.094 0.000 1.062 144 A CA -0.965 51.020 52.037 -0.087 0.000 0.686 144 A CB 1.783 20.589 19.000 -0.323 0.000 1.285 144 A HN 0.568 nan 8.150 nan 0.000 0.403 145 K N 1.551 121.887 120.400 -0.106 0.000 2.323 145 K HA 0.665 4.909 4.320 -0.127 0.000 0.259 145 K C -1.686 174.840 176.600 -0.123 0.000 0.947 145 K CA -0.402 55.831 56.287 -0.090 0.000 0.819 145 K CB 1.675 34.130 32.500 -0.074 0.000 1.109 145 K HN 0.471 nan 8.250 nan 0.000 0.429 146 V N 4.670 124.514 119.914 -0.116 0.000 2.409 146 V HA 0.318 4.362 4.120 -0.127 0.000 0.291 146 V C -0.767 175.229 176.094 -0.163 0.000 1.020 146 V CA -0.748 61.441 62.300 -0.184 0.000 0.848 146 V CB 1.576 33.284 31.823 -0.191 0.000 0.990 146 V HN 0.806 nan 8.190 nan 0.000 0.430 147 Q N 3.224 122.897 119.800 -0.211 0.000 2.340 147 Q HA 0.438 4.702 4.340 -0.127 0.000 0.268 147 Q C -1.522 174.363 176.000 -0.191 0.000 1.031 147 Q CA -0.451 55.280 55.803 -0.120 0.000 0.804 147 Q CB 2.666 31.363 28.738 -0.069 0.000 1.286 147 Q HN 0.715 nan 8.270 nan 0.000 0.448 148 W N 2.296 123.591 121.300 -0.008 0.000 2.365 148 W HA 0.390 4.977 4.660 -0.122 0.000 0.316 148 W C 0.045 176.539 176.519 -0.041 0.000 1.164 148 W CA -0.335 57.007 57.345 -0.005 0.000 1.204 148 W CB 1.081 30.555 29.460 0.024 0.000 1.213 148 W HN 0.206 nan 8.180 nan 0.000 0.539 149 K N 2.372 122.883 120.400 0.185 0.000 2.397 149 K HA 0.630 4.874 4.320 -0.127 0.000 0.253 149 K C -1.401 175.166 176.600 -0.054 0.000 0.932 149 K CA -0.997 55.308 56.287 0.031 0.000 0.795 149 K CB 2.490 34.971 32.500 -0.032 0.000 1.159 149 K HN 0.139 nan 8.250 nan 0.000 0.424 150 V N 2.930 122.729 119.914 -0.192 0.000 2.444 150 V HA 0.113 4.157 4.120 -0.127 0.000 0.294 150 V C -0.503 175.331 176.094 -0.433 0.000 1.022 150 V CA -0.703 61.317 62.300 -0.467 0.000 0.850 150 V CB 1.502 32.969 31.823 -0.595 0.000 0.992 150 V HN 0.866 nan 8.190 nan 0.000 0.426 151 D N 4.296 124.448 120.400 -0.414 0.000 2.701 151 D HA -0.209 4.355 4.640 -0.127 0.000 0.235 151 D C 0.871 177.074 176.300 -0.161 0.000 1.155 151 D CA 1.231 55.090 54.000 -0.236 0.000 0.649 151 D CB -0.846 39.859 40.800 -0.159 0.000 1.050 151 D HN 0.890 nan 8.370 nan 0.000 0.425 152 N N -3.041 115.567 118.700 -0.152 0.000 2.741 152 N HA -0.239 4.425 4.740 -0.127 0.000 0.251 152 N C -0.003 175.456 175.510 -0.085 0.000 1.112 152 N CA 1.313 54.302 53.050 -0.101 0.000 0.750 152 N CB -1.161 37.280 38.487 -0.076 0.000 1.119 152 N HN 0.553 nan 8.380 nan 0.000 0.561 153 A N 0.705 123.461 122.820 -0.106 0.000 2.303 153 A HA 0.562 4.806 4.320 -0.127 0.000 0.320 153 A C 0.465 178.016 177.584 -0.056 0.000 1.192 153 A CA -0.519 51.471 52.037 -0.078 0.000 0.821 153 A CB 1.127 20.075 19.000 -0.087 0.000 1.188 153 A HN 0.175 nan 8.150 nan 0.000 0.492 154 L N 2.475 123.682 121.223 -0.026 0.000 2.490 154 L HA 0.077 4.341 4.340 -0.127 0.000 0.274 154 L C 0.136 177.017 176.870 0.018 0.000 1.201 154 L CA 0.814 55.656 54.840 0.004 0.000 0.869 154 L CB 0.474 42.535 42.059 0.004 0.000 1.123 154 L HN 0.696 nan 8.230 nan 0.000 0.484 155 Q N 2.470 122.308 119.800 0.063 0.000 2.222 155 Q HA 0.418 4.682 4.340 -0.127 0.000 0.252 155 Q C -0.565 175.478 176.000 0.072 0.000 0.926 155 Q CA -0.242 55.599 55.803 0.062 0.000 0.899 155 Q CB 2.116 30.910 28.738 0.094 0.000 1.250 155 Q HN 0.594 nan 8.270 nan 0.000 0.441 156 S N -0.911 114.817 115.700 0.046 0.000 2.548 156 S HA 0.587 4.981 4.470 -0.127 0.000 0.276 156 S C 0.310 174.931 174.600 0.034 0.000 1.129 156 S CA 0.414 58.642 58.200 0.047 0.000 0.931 156 S CB 1.091 64.311 63.200 0.034 0.000 1.068 156 S HN 0.862 nan 8.310 nan 0.000 0.480 157 G N 3.529 112.352 108.800 0.038 0.000 2.179 157 G HA2 -0.253 3.631 3.960 -0.127 0.000 0.260 157 G HA3 -0.253 3.631 3.960 -0.127 0.000 0.260 157 G C 0.097 175.007 174.900 0.017 0.000 0.977 157 G CA 0.633 45.750 45.100 0.027 0.000 0.641 157 G HN 1.134 nan 8.290 nan 0.000 0.533 158 N N 0.010 118.715 118.700 0.007 0.000 2.291 158 N HA 0.390 5.054 4.740 -0.127 0.000 0.244 158 N C 0.190 175.664 175.510 -0.060 0.000 1.216 158 N CA 0.571 53.606 53.050 -0.024 0.000 0.879 158 N CB 0.316 38.782 38.487 -0.034 0.000 1.167 158 N HN 0.899 nan 8.380 nan 0.000 0.515 159 S N -1.103 114.591 115.700 -0.010 0.000 2.595 159 S HA 0.636 5.030 4.470 -0.127 0.000 0.281 159 S C -0.948 173.692 174.600 0.067 0.000 1.117 159 S CA -0.765 57.438 58.200 0.005 0.000 0.873 159 S CB 2.416 65.666 63.200 0.084 0.000 1.108 159 S HN 0.129 nan 8.310 nan 0.000 0.477 160 Q N 0.367 120.219 119.800 0.086 0.000 2.421 160 Q HA 0.577 4.841 4.340 -0.127 0.000 0.280 160 Q C -1.337 174.742 176.000 0.132 0.000 1.085 160 Q CA -0.785 55.073 55.803 0.093 0.000 0.807 160 Q CB 2.673 31.448 28.738 0.061 0.000 1.405 160 Q HN 0.901 nan 8.270 nan 0.000 0.419 161 E N -0.363 119.909 120.200 0.119 0.000 2.408 161 E HA 0.760 5.034 4.350 -0.127 0.000 0.275 161 E C -1.309 175.355 176.600 0.107 0.000 0.935 161 E CA -0.851 55.629 56.400 0.133 0.000 0.775 161 E CB 2.135 31.920 29.700 0.142 0.000 1.277 161 E HN 0.541 nan 8.360 nan 0.000 0.455 162 S N 0.167 115.936 115.700 0.116 0.000 2.607 162 S HA 0.691 5.085 4.470 -0.127 0.000 0.273 162 S C -1.247 173.426 174.600 0.123 0.000 1.148 162 S CA -0.740 57.521 58.200 0.102 0.000 0.833 162 S CB 1.666 64.917 63.200 0.084 0.000 1.130 162 S HN 0.456 nan 8.310 nan 0.000 0.470 163 V N 2.036 122.019 119.914 0.115 0.000 2.709 163 V HA 0.645 4.689 4.120 -0.127 0.000 0.308 163 V C 0.576 176.746 176.094 0.128 0.000 1.062 163 V CA -0.413 61.970 62.300 0.139 0.000 0.901 163 V CB 1.861 33.759 31.823 0.126 0.000 1.003 163 V HN 1.203 nan 8.190 nan 0.000 0.425 164 T N 0.921 115.553 114.554 0.129 0.000 2.813 164 T HA 0.347 4.621 4.350 -0.127 0.000 0.297 164 T C 0.068 174.851 174.700 0.138 0.000 1.036 164 T CA -0.589 61.569 62.100 0.096 0.000 1.044 164 T CB 0.820 69.715 68.868 0.046 0.000 0.993 164 T HN 0.594 nan 8.240 nan 0.000 0.535 165 E N 1.035 121.280 120.200 0.074 0.000 2.391 165 E HA 0.105 4.379 4.350 -0.127 0.000 0.255 165 E C 0.380 176.917 176.600 -0.106 0.000 1.187 165 E CA -0.262 56.169 56.400 0.052 0.000 0.941 165 E CB 0.369 30.087 29.700 0.030 0.000 1.010 165 E HN 0.658 nan 8.360 nan 0.000 0.458 166 Q N 0.938 120.588 119.800 -0.249 0.000 2.286 166 Q HA -0.048 4.216 4.340 -0.127 0.000 0.290 166 Q C -0.362 175.476 176.000 -0.271 0.000 1.049 166 Q CA 0.398 55.923 55.803 -0.463 0.000 0.923 166 Q CB 0.237 28.694 28.738 -0.469 0.000 1.183 166 Q HN 0.327 nan 8.270 nan 0.000 0.383 167 D N 0.473 120.711 120.400 -0.269 0.000 2.455 167 D HA -0.056 4.508 4.640 -0.127 0.000 0.241 167 D C 0.843 177.053 176.300 -0.150 0.000 1.138 167 D CA 0.417 54.316 54.000 -0.168 0.000 0.877 167 D CB 0.839 41.551 40.800 -0.146 0.000 1.187 167 D HN 0.512 nan 8.370 nan 0.000 0.451 168 S N 3.135 118.773 115.700 -0.104 0.000 2.402 168 S HA -0.172 4.222 4.470 -0.127 0.000 0.229 168 S C 1.467 176.015 174.600 -0.086 0.000 1.021 168 S CA 0.767 58.915 58.200 -0.088 0.000 0.974 168 S CB -0.076 63.091 63.200 -0.054 0.000 0.800 168 S HN 0.509 nan 8.310 nan 0.000 0.484 169 K N 1.271 121.623 120.400 -0.081 0.000 2.099 169 K HA 0.019 4.263 4.320 -0.127 0.000 0.203 169 K C 1.245 177.791 176.600 -0.089 0.000 1.047 169 K CA 1.352 57.597 56.287 -0.070 0.000 0.963 169 K CB -0.100 32.369 32.500 -0.052 0.000 0.759 169 K HN 0.596 nan 8.250 nan 0.000 0.451 170 D N -1.422 118.915 120.400 -0.105 0.000 2.433 170 D HA 0.080 4.644 4.640 -0.127 0.000 0.211 170 D C -0.145 176.050 176.300 -0.174 0.000 1.114 170 D CA -0.090 53.840 54.000 -0.117 0.000 0.837 170 D CB 0.653 41.403 40.800 -0.082 0.000 0.984 170 D HN -0.110 nan 8.370 nan 0.000 0.505 171 S N -0.835 114.737 115.700 -0.213 0.000 3.380 171 S HA -0.203 4.191 4.470 -0.127 0.000 0.300 171 S C 0.655 175.055 174.600 -0.334 0.000 1.255 171 S CA 1.145 59.166 58.200 -0.298 0.000 0.963 171 S CB -2.661 60.342 63.200 -0.330 0.000 1.106 171 S HN 0.837 nan 8.310 nan 0.000 0.629 172 T N -1.155 113.236 114.554 -0.272 0.000 2.862 172 T HA 0.692 4.966 4.350 -0.127 0.000 0.276 172 T C -0.100 174.299 174.700 -0.502 0.000 0.974 172 T CA -0.569 61.379 62.100 -0.252 0.000 0.966 172 T CB 0.755 69.551 68.868 -0.119 0.000 1.072 172 T HN 0.188 nan 8.240 nan 0.000 0.538 173 Y N -0.616 119.442 120.300 -0.404 0.000 2.496 173 Y HA 0.630 5.103 4.550 -0.128 0.000 0.331 173 Y C 0.688 176.149 175.900 -0.731 0.000 1.140 173 Y CA -0.793 56.955 58.100 -0.585 0.000 1.166 173 Y CB 2.283 40.250 38.460 -0.822 0.000 1.249 173 Y HN 0.731 nan 8.280 nan 0.000 0.479 174 S N 1.719 117.317 115.700 -0.170 0.000 2.599 174 S HA 0.728 5.122 4.470 -0.127 0.000 0.287 174 S C -1.716 173.035 174.600 0.251 0.000 1.105 174 S CA -0.818 57.425 58.200 0.072 0.000 0.899 174 S CB 1.960 65.221 63.200 0.102 0.000 1.100 174 S HN 0.571 nan 8.310 nan 0.000 0.482 175 L N 1.336 122.804 121.223 0.409 0.000 2.445 175 L HA 0.791 5.055 4.340 -0.127 0.000 0.262 175 L C -1.027 175.989 176.870 0.244 0.000 0.974 175 L CA -0.126 54.909 54.840 0.326 0.000 0.822 175 L CB 2.106 44.396 42.059 0.385 0.000 1.339 175 L HN 0.669 nan 8.230 nan 0.000 0.409 176 S N 2.316 118.136 115.700 0.201 0.000 2.502 176 S HA 0.679 5.073 4.470 -0.127 0.000 0.304 176 S C -1.142 173.585 174.600 0.213 0.000 1.097 176 S CA -0.378 57.946 58.200 0.207 0.000 1.045 176 S CB 1.656 64.962 63.200 0.176 0.000 1.019 176 S HN 0.680 nan 8.310 nan 0.000 0.481 177 S N 3.050 118.915 115.700 0.275 0.000 2.502 177 S HA 0.715 5.109 4.470 -0.127 0.000 0.304 177 S C -0.967 173.921 174.600 0.479 0.000 1.097 177 S CA -0.386 58.030 58.200 0.360 0.000 1.045 177 S CB 1.289 64.729 63.200 0.400 0.000 1.019 177 S HN 0.724 nan 8.310 nan 0.000 0.481 178 T N 4.943 119.682 114.554 0.309 0.000 2.786 178 T HA 0.453 4.727 4.350 -0.127 0.000 0.283 178 T C -0.848 173.793 174.700 -0.099 0.000 0.992 178 T CA -0.410 61.773 62.100 0.138 0.000 0.954 178 T CB 1.033 69.941 68.868 0.067 0.000 0.934 178 T HN 0.552 nan 8.240 nan 0.000 0.440 179 L N 3.913 124.837 121.223 -0.499 0.000 2.275 179 L HA 0.618 4.882 4.340 -0.127 0.000 0.288 179 L C -0.311 176.339 176.870 -0.368 0.000 1.046 179 L CA 0.249 54.651 54.840 -0.730 0.000 0.805 179 L CB 1.096 42.227 42.059 -1.547 0.000 1.193 179 L HN 0.574 nan 8.230 nan 0.000 0.426 180 T N 6.634 121.058 114.554 -0.218 0.000 2.786 180 T HA 0.640 4.915 4.350 -0.127 0.000 0.283 180 T C -0.395 174.263 174.700 -0.070 0.000 0.992 180 T CA -0.350 61.675 62.100 -0.125 0.000 0.954 180 T CB 0.779 69.599 68.868 -0.079 0.000 0.934 180 T HN 0.457 nan 8.240 nan 0.000 0.440 181 L N 1.938 123.138 121.223 -0.038 0.000 2.333 181 L HA 0.625 4.889 4.340 -0.127 0.000 0.263 181 L C 0.706 177.596 176.870 0.033 0.000 1.014 181 L CA -1.269 53.594 54.840 0.037 0.000 0.820 181 L CB 2.204 44.350 42.059 0.146 0.000 1.352 181 L HN 0.696 nan 8.230 nan 0.000 0.421 182 S N -0.276 115.458 115.700 0.058 0.000 2.584 182 S HA 0.073 4.467 4.470 -0.127 0.000 0.270 182 S C 0.844 175.497 174.600 0.088 0.000 1.346 182 S CA -0.353 57.877 58.200 0.050 0.000 1.018 182 S CB 1.254 64.483 63.200 0.047 0.000 0.899 182 S HN 0.781 nan 8.310 nan 0.000 0.542 183 K N 1.379 121.819 120.400 0.067 0.000 2.063 183 K HA -0.171 4.073 4.320 -0.127 0.000 0.208 183 K C 2.223 178.906 176.600 0.138 0.000 1.048 183 K CA 1.449 57.803 56.287 0.111 0.000 0.928 183 K CB -0.931 31.609 32.500 0.066 0.000 0.713 183 K HN 0.796 nan 8.250 nan 0.000 0.442 184 A N 1.580 124.448 122.820 0.081 0.000 1.908 184 A HA -0.212 4.032 4.320 -0.127 0.000 0.218 184 A C 1.724 179.335 177.584 0.044 0.000 1.181 184 A CA 2.122 54.190 52.037 0.051 0.000 0.627 184 A CB -0.615 18.401 19.000 0.027 0.000 0.818 184 A HN 0.428 nan 8.150 nan 0.000 0.445 185 D N -1.943 118.505 120.400 0.079 0.000 2.144 185 D HA -0.120 4.444 4.640 -0.127 0.000 0.200 185 D C 1.681 178.079 176.300 0.163 0.000 0.978 185 D CA 1.381 55.430 54.000 0.082 0.000 0.833 185 D CB -0.464 40.427 40.800 0.153 0.000 0.961 185 D HN 0.581 nan 8.370 nan 0.000 0.470 186 Y N 2.084 122.466 120.300 0.136 0.000 2.165 186 Y HA -0.193 4.334 4.550 -0.037 0.000 0.286 186 Y C 1.870 177.887 175.900 0.195 0.000 1.155 186 Y CA 1.499 59.727 58.100 0.214 0.000 1.164 186 Y CB 0.057 38.556 38.460 0.066 0.000 0.978 186 Y HN -0.130 nan 8.280 nan 0.000 0.513 187 E N 0.672 120.880 120.200 0.014 0.000 2.418 187 E HA -0.143 4.131 4.350 -0.127 0.000 0.197 187 E C 1.834 178.362 176.600 -0.119 0.000 1.026 187 E CA 1.165 57.517 56.400 -0.081 0.000 0.862 187 E CB -0.217 29.495 29.700 0.019 0.000 0.799 187 E HN 0.747 nan 8.360 nan 0.000 0.518 188 K N 0.092 120.378 120.400 -0.191 0.000 2.361 188 K HA 0.001 4.245 4.320 -0.127 0.000 0.196 188 K C 0.633 177.031 176.600 -0.337 0.000 1.039 188 K CA 0.426 56.541 56.287 -0.286 0.000 1.001 188 K CB 0.145 32.445 32.500 -0.334 0.000 0.795 188 K HN 0.049 nan 8.250 nan 0.000 0.495 189 H N 0.801 119.842 119.070 -0.050 0.000 2.544 189 H HA 0.224 4.701 4.556 -0.132 0.000 0.342 189 H C 0.199 175.467 175.328 -0.100 0.000 1.185 189 H CA -0.533 55.446 56.048 -0.115 0.000 1.264 189 H CB 2.321 31.942 29.762 -0.236 0.000 1.607 189 H HN -0.026 nan 8.280 nan 0.000 0.550 190 K N 0.632 121.025 120.400 -0.012 0.000 2.273 190 K HA 0.158 4.402 4.320 -0.127 0.000 0.206 190 K C -0.239 176.328 176.600 -0.055 0.000 1.072 190 K CA 0.306 56.590 56.287 -0.006 0.000 0.953 190 K CB 0.666 33.157 32.500 -0.015 0.000 1.043 190 K HN 0.220 nan 8.250 nan 0.000 0.477 191 V N 2.758 122.530 119.914 -0.236 0.000 2.383 191 V HA 0.276 4.320 4.120 -0.127 0.000 0.275 191 V C -1.194 174.565 176.094 -0.558 0.000 1.036 191 V CA -0.603 61.537 62.300 -0.267 0.000 0.889 191 V CB 0.646 32.359 31.823 -0.182 0.000 0.985 191 V HN 0.137 nan 8.190 nan 0.000 0.459 192 Y N 2.907 122.961 120.300 -0.410 0.000 2.341 192 Y HA 0.765 5.263 4.550 -0.087 0.000 0.338 192 Y C 0.289 176.037 175.900 -0.254 0.000 0.965 192 Y CA -0.441 57.426 58.100 -0.388 0.000 1.108 192 Y CB 2.128 40.140 38.460 -0.747 0.000 1.180 192 Y HN 0.754 nan 8.280 nan 0.000 0.458 193 A N 1.949 124.818 122.820 0.081 0.000 2.486 193 A HA 0.774 5.018 4.320 -0.127 0.000 0.300 193 A C -1.153 176.422 177.584 -0.015 0.000 1.048 193 A CA -0.788 51.262 52.037 0.022 0.000 0.696 193 A CB 0.552 19.520 19.000 -0.052 0.000 1.278 193 A HN 0.950 nan 8.150 nan 0.000 0.405 194 c N 0.640 119.102 118.600 -0.229 0.000 2.408 194 c HA 0.870 5.364 4.570 -0.127 0.000 0.321 194 c C -0.425 173.462 174.090 -0.338 0.000 1.245 194 c CA -0.617 55.385 56.329 -0.546 0.000 1.523 194 c CB 0.497 42.368 42.510 -1.065 0.000 2.178 194 c HN 1.000 nan 8.230 nan 0.000 0.488 195 E N 2.338 122.355 120.200 -0.305 0.000 2.176 195 E HA 0.663 4.937 4.350 -0.127 0.000 0.267 195 E C -1.363 175.111 176.600 -0.210 0.000 0.893 195 E CA -0.466 55.810 56.400 -0.205 0.000 0.761 195 E CB 1.733 31.348 29.700 -0.143 0.000 1.133 195 E HN 0.726 nan 8.360 nan 0.000 0.409 196 V N 3.870 123.673 119.914 -0.185 0.000 2.495 196 V HA 0.390 4.434 4.120 -0.127 0.000 0.298 196 V C -0.298 175.718 176.094 -0.130 0.000 1.031 196 V CA -0.619 61.573 62.300 -0.181 0.000 0.871 196 V CB 1.954 33.651 31.823 -0.211 0.000 0.988 196 V HN 0.754 nan 8.190 nan 0.000 0.432 197 T N 4.703 119.190 114.554 -0.112 0.000 2.797 197 T HA 0.586 4.860 4.350 -0.127 0.000 0.279 197 T C -0.835 173.842 174.700 -0.038 0.000 0.991 197 T CA -0.346 61.710 62.100 -0.073 0.000 0.979 197 T CB 0.685 69.509 68.868 -0.074 0.000 0.943 197 T HN 0.787 nan 8.240 nan 0.000 0.444 198 H N 1.597 120.587 119.070 -0.134 0.000 3.079 198 H HA 0.185 4.665 4.556 -0.126 0.000 0.356 198 H C 0.467 175.752 175.328 -0.072 0.000 1.221 198 H CA -0.449 55.520 56.048 -0.132 0.000 1.185 198 H CB 2.022 31.670 29.762 -0.189 0.000 1.882 198 H HN 0.697 nan 8.280 nan 0.000 0.543 199 Q N 2.332 121.765 119.800 -0.611 0.000 2.248 199 Q HA -0.089 4.175 4.340 -0.127 0.000 0.208 199 Q C 1.270 177.235 176.000 -0.059 0.000 0.984 199 Q CA 1.994 57.616 55.803 -0.300 0.000 0.875 199 Q CB -0.178 28.358 28.738 -0.337 0.000 0.910 199 Q HN 0.807 nan 8.270 nan 0.000 0.433 200 G N 0.073 108.982 108.800 0.180 0.000 2.744 200 G HA2 0.094 3.978 3.960 -0.127 0.000 0.211 200 G HA3 0.094 3.978 3.960 -0.127 0.000 0.211 200 G C 0.302 175.283 174.900 0.134 0.000 1.143 200 G CA -0.174 45.070 45.100 0.240 0.000 0.788 200 G HN 0.180 nan 8.290 nan 0.000 0.534 201 L N 1.462 122.747 121.223 0.102 0.000 2.282 201 L HA 0.228 4.492 4.340 -0.127 0.000 0.288 201 L C 1.737 178.612 176.870 0.007 0.000 1.033 201 L CA -0.548 54.313 54.840 0.036 0.000 0.807 201 L CB 1.976 44.044 42.059 0.015 0.000 1.209 201 L HN 0.172 nan 8.230 nan 0.000 0.423 202 S N 0.792 116.492 115.700 -0.000 0.000 2.382 202 S HA -0.060 4.334 4.470 -0.127 0.000 0.228 202 S C 0.759 175.348 174.600 -0.018 0.000 1.027 202 S CA 0.659 58.854 58.200 -0.008 0.000 0.991 202 S CB -0.169 63.027 63.200 -0.007 0.000 0.823 202 S HN 0.725 nan 8.310 nan 0.000 0.469 203 S N 0.181 115.867 115.700 -0.023 0.000 2.618 203 S HA 0.718 5.112 4.470 -0.127 0.000 0.277 203 S C -3.480 171.095 174.600 -0.041 0.000 1.138 203 S CA -1.757 56.424 58.200 -0.031 0.000 0.844 203 S CB 0.859 64.041 63.200 -0.031 0.000 1.127 203 S HN 0.034 nan 8.310 nan 0.000 0.474 204 P HA 0.295 nan 4.420 nan 0.000 0.267 204 P C -1.076 176.180 177.300 -0.073 0.000 1.200 204 P CA -0.346 62.715 63.100 -0.064 0.000 0.772 204 P CB 0.361 32.020 31.700 -0.068 0.000 0.855 205 V N 3.258 123.117 119.914 -0.093 0.000 2.435 205 V HA 0.352 4.396 4.120 -0.127 0.000 0.290 205 V C 0.249 176.270 176.094 -0.123 0.000 1.030 205 V CA -0.056 62.181 62.300 -0.105 0.000 0.881 205 V CB 1.713 33.463 31.823 -0.121 0.000 0.983 205 V HN 0.523 nan 8.190 nan 0.000 0.445 206 T N 5.432 119.920 114.554 -0.110 0.000 2.807 206 T HA 0.502 4.776 4.350 -0.127 0.000 0.279 206 T C -0.507 174.129 174.700 -0.106 0.000 0.993 206 T CA -0.811 61.220 62.100 -0.114 0.000 0.970 206 T CB 1.211 70.025 68.868 -0.090 0.000 0.950 206 T HN 0.389 nan 8.240 nan 0.000 0.441 207 K N 2.264 122.594 120.400 -0.117 0.000 2.270 207 K HA 0.802 5.046 4.320 -0.127 0.000 0.255 207 K C -0.673 175.917 176.600 -0.018 0.000 0.936 207 K CA -0.702 55.539 56.287 -0.076 0.000 0.809 207 K CB 2.122 34.557 32.500 -0.109 0.000 1.131 207 K HN 0.645 nan 8.250 nan 0.000 0.427 208 S N 1.457 117.182 115.700 0.042 0.000 2.607 208 S HA 0.755 5.149 4.470 -0.127 0.000 0.273 208 S C -1.116 173.603 174.600 0.199 0.000 1.148 208 S CA -0.962 57.275 58.200 0.062 0.000 0.833 208 S CB 1.146 64.341 63.200 -0.008 0.000 1.130 208 S HN 0.519 nan 8.310 nan 0.000 0.470 209 F N -0.841 119.198 119.950 0.148 0.000 2.626 209 F HA 0.725 5.185 4.527 -0.112 0.000 0.311 209 F C -1.241 174.668 175.800 0.182 0.000 1.088 209 F CA -1.019 57.067 58.000 0.143 0.000 0.949 209 F CB 0.997 40.085 39.000 0.147 0.000 1.322 209 F HN 0.310 nan 8.300 nan 0.000 0.461 210 N N 2.078 120.966 118.700 0.312 0.000 2.425 210 N HA 0.254 4.918 4.740 -0.127 0.000 0.268 210 N C -0.770 174.967 175.510 0.378 0.000 0.991 210 N CA -0.602 52.584 53.050 0.228 0.000 0.931 210 N CB 1.806 40.374 38.487 0.135 0.000 1.130 210 N HN 0.714 nan 8.380 nan 0.000 0.493 211 R N 0.994 121.711 120.500 0.362 0.000 2.538 211 R HA 0.175 4.439 4.340 -0.127 0.000 0.282 211 R C 0.876 177.281 176.300 0.175 0.000 1.009 211 R CA 1.240 57.526 56.100 0.310 0.000 1.063 211 R CB -0.102 30.260 30.300 0.102 0.000 0.945 211 R HN 0.843 nan 8.270 nan 0.000 0.414 212 G N 3.410 112.304 108.800 0.156 0.000 2.195 212 G HA2 -0.265 3.619 3.960 -0.127 0.000 0.246 212 G HA3 -0.265 3.619 3.960 -0.127 0.000 0.246 212 G C 0.071 175.029 174.900 0.097 0.000 0.984 212 G CA 0.387 45.547 45.100 0.101 0.000 0.633 212 G HN 0.702 nan 8.290 nan 0.000 0.525 213 E N -0.443 119.834 120.200 0.128 0.000 3.428 213 E HA 0.444 4.718 4.350 -0.127 0.000 0.191 213 E C 0.110 176.786 176.600 0.127 0.000 0.980 213 E CA 0.016 56.481 56.400 0.109 0.000 1.305 213 E CB 0.724 30.487 29.700 0.104 0.000 1.105 213 E HN 0.460 nan 8.360 nan 0.000 0.455 214 C N 0.000 119.370 119.300 0.117 0.000 2.653 214 C HA 0.000 4.384 4.460 -0.127 0.000 0.325 214 C CA 0.000 59.067 59.018 0.081 0.000 1.963 214 C CB 0.000 27.773 27.740 0.054 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568