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 1s78_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcKASQDVS IGVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASYRYTGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ YYIYPYTFGQ 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 0.000 176.265 176.300 -0.059 0.000 2.045 1 D CA 0.000 53.950 54.000 -0.083 0.000 0.868 1 D CB 0.000 40.741 40.800 -0.098 0.000 0.688 2 I N 2.033 122.562 120.570 -0.068 0.000 2.496 2 I HA 0.225 4.395 4.170 0.000 0.000 0.285 2 I C 0.076 176.177 176.117 -0.026 0.000 1.080 2 I CA -0.368 60.908 61.300 -0.039 0.000 1.404 2 I CB 0.517 38.493 38.000 -0.039 0.000 1.403 2 I HN 0.265 nan 8.210 nan 0.000 0.539 3 Q N 6.405 126.201 119.800 -0.006 0.000 2.316 3 Q HA 0.542 4.882 4.340 0.000 0.000 0.264 3 Q C -0.766 175.243 176.000 0.015 0.000 0.987 3 Q CA -0.810 54.998 55.803 0.008 0.000 0.852 3 Q CB 2.820 31.568 28.738 0.016 0.000 1.287 3 Q HN 0.486 nan 8.270 nan 0.000 0.448 4 M N 2.273 121.883 119.600 0.017 0.000 2.088 4 M HA 0.341 4.821 4.480 0.000 0.000 0.346 4 M C -0.522 175.810 176.300 0.053 0.000 1.111 4 M CA -0.280 55.031 55.300 0.019 0.000 1.017 4 M CB 1.131 33.716 32.600 -0.026 0.000 1.568 4 M HN 0.379 nan 8.290 nan 0.000 0.445 5 T N 3.691 118.286 114.554 0.067 0.000 2.772 5 T HA 0.420 4.770 4.350 0.000 0.000 0.288 5 T C 0.038 174.802 174.700 0.107 0.000 0.994 5 T CA -0.531 61.617 62.100 0.081 0.000 0.951 5 T CB 1.308 70.217 68.868 0.068 0.000 0.933 5 T HN 0.496 nan 8.240 nan 0.000 0.447 6 Q N 1.994 121.867 119.800 0.123 0.000 2.230 6 Q HA 0.639 4.979 4.340 0.000 0.000 0.253 6 Q C -0.485 175.596 176.000 0.134 0.000 0.919 6 Q CA -0.647 55.251 55.803 0.158 0.000 0.908 6 Q CB 1.296 30.146 28.738 0.187 0.000 1.245 6 Q HN 0.793 nan 8.270 nan 0.000 0.437 7 S N 1.937 117.721 115.700 0.142 0.000 2.540 7 S HA 0.646 5.116 4.470 0.000 0.000 0.275 7 S C -2.684 171.973 174.600 0.096 0.000 1.123 7 S CA -1.460 56.803 58.200 0.104 0.000 0.907 7 S CB 1.846 65.095 63.200 0.082 0.000 1.081 7 S HN 0.382 nan 8.310 nan 0.000 0.476 8 P HA 0.316 nan 4.420 nan 0.000 0.275 8 P C 0.593 177.941 177.300 0.081 0.000 1.266 8 P CA -0.429 62.713 63.100 0.069 0.000 0.793 8 P CB 0.760 32.494 31.700 0.056 0.000 1.074 9 S N -0.953 114.790 115.700 0.071 0.000 2.355 9 S HA -0.021 4.449 4.470 0.000 0.000 0.222 9 S C 1.104 175.746 174.600 0.071 0.000 1.031 9 S CA 1.288 59.531 58.200 0.072 0.000 0.993 9 S CB -0.328 62.908 63.200 0.060 0.000 0.859 9 S HN 0.769 nan 8.310 nan 0.000 0.453 10 S N -0.232 115.507 115.700 0.066 0.000 2.599 10 S HA 0.736 5.206 4.470 0.000 0.000 0.287 10 S C -1.154 173.493 174.600 0.079 0.000 1.105 10 S CA -0.871 57.374 58.200 0.075 0.000 0.899 10 S CB 1.794 65.030 63.200 0.060 0.000 1.100 10 S HN 0.354 nan 8.310 nan 0.000 0.482 11 L N 0.898 122.181 121.223 0.100 0.000 2.466 11 L HA 0.834 5.174 4.340 0.000 0.000 0.258 11 L C -1.219 175.734 176.870 0.138 0.000 0.973 11 L CA -0.179 54.720 54.840 0.099 0.000 0.826 11 L CB 2.056 44.161 42.059 0.078 0.000 1.372 11 L HN 0.622 nan 8.230 nan 0.000 0.409 12 S N 2.479 118.260 115.700 0.136 0.000 2.566 12 S HA 0.926 5.396 4.470 0.000 0.000 0.324 12 S C -0.472 174.231 174.600 0.171 0.000 1.081 12 S CA 0.049 58.356 58.200 0.179 0.000 1.105 12 S CB 0.863 64.177 63.200 0.190 0.000 0.981 12 S HN 1.057 nan 8.310 nan 0.000 0.464 13 A N 3.192 126.151 122.820 0.231 0.000 2.430 13 A HA 0.908 5.228 4.320 0.000 0.000 0.300 13 A C -0.203 177.551 177.584 0.284 0.000 1.124 13 A CA -0.684 51.474 52.037 0.203 0.000 0.766 13 A CB 1.383 20.466 19.000 0.138 0.000 1.328 13 A HN 0.640 nan 8.150 nan 0.000 0.424 14 S N -0.682 115.133 115.700 0.193 0.000 2.722 14 S HA 0.538 5.008 4.470 0.000 0.000 0.292 14 S C -0.013 174.727 174.600 0.234 0.000 1.135 14 S CA -0.666 57.655 58.200 0.201 0.000 1.003 14 S CB 1.389 64.637 63.200 0.080 0.000 1.067 14 S HN 0.664 nan 8.310 nan 0.000 0.546 15 V N 1.753 121.812 119.914 0.243 0.000 2.599 15 V HA 0.399 4.519 4.120 0.000 0.000 0.300 15 V C 1.473 177.591 176.094 0.041 0.000 1.034 15 V CA 1.479 63.865 62.300 0.143 0.000 1.115 15 V CB -0.236 31.675 31.823 0.147 0.000 0.934 15 V HN 1.310 nan 8.190 nan 0.000 0.485 16 G N 3.650 112.439 108.800 -0.018 0.000 2.213 16 G HA2 -0.181 3.779 3.960 0.000 0.000 0.236 16 G HA3 -0.181 3.779 3.960 0.000 0.000 0.236 16 G C -0.108 174.763 174.900 -0.048 0.000 0.991 16 G CA -0.003 45.076 45.100 -0.034 0.000 0.629 16 G HN 0.690 nan 8.290 nan 0.000 0.517 17 D N 0.374 120.748 120.400 -0.043 0.000 2.362 17 D HA 0.455 5.095 4.640 0.000 0.000 0.242 17 D C 0.939 177.181 176.300 -0.097 0.000 1.132 17 D CA -0.169 53.801 54.000 -0.050 0.000 0.907 17 D CB 0.647 41.434 40.800 -0.021 0.000 1.195 17 D HN 0.579 nan 8.370 nan 0.000 0.429 18 R N 0.609 121.053 120.500 -0.093 0.000 2.441 18 R HA 0.448 4.788 4.340 0.000 0.000 0.284 18 R C -1.472 174.752 176.300 -0.127 0.000 1.070 18 R CA -0.420 55.605 56.100 -0.125 0.000 1.047 18 R CB 0.580 30.817 30.300 -0.105 0.000 1.016 18 R HN 0.188 nan 8.270 nan 0.000 0.477 19 V N 3.739 123.546 119.914 -0.177 0.000 2.525 19 V HA 0.308 4.428 4.120 0.000 0.000 0.299 19 V C -0.824 175.145 176.094 -0.209 0.000 1.034 19 V CA -0.637 61.556 62.300 -0.179 0.000 0.863 19 V CB 2.255 33.943 31.823 -0.225 0.000 0.999 19 V HN 0.936 nan 8.190 nan 0.000 0.423 20 T N 6.292 120.753 114.554 -0.156 0.000 2.812 20 T HA 0.710 5.060 4.350 0.000 0.000 0.282 20 T C -0.428 174.199 174.700 -0.123 0.000 0.990 20 T CA -0.249 61.756 62.100 -0.157 0.000 0.960 20 T CB 1.357 70.160 68.868 -0.108 0.000 0.948 20 T HN 0.369 nan 8.240 nan 0.000 0.438 21 I N 2.902 123.378 120.570 -0.158 0.000 2.474 21 I HA 0.396 4.566 4.170 0.000 0.000 0.294 21 I C 0.418 176.566 176.117 0.052 0.000 1.005 21 I CA -0.827 60.445 61.300 -0.046 0.000 1.113 21 I CB 2.060 40.031 38.000 -0.047 0.000 1.289 21 I HN 0.596 nan 8.210 nan 0.000 0.436 22 T N 2.451 117.090 114.554 0.142 0.000 2.928 22 T HA 0.419 4.769 4.350 0.000 0.000 0.284 22 T C -0.654 174.248 174.700 0.336 0.000 1.008 22 T CA -0.659 61.571 62.100 0.217 0.000 1.057 22 T CB 1.768 70.714 68.868 0.131 0.000 1.018 22 T HN 0.660 nan 8.240 nan 0.000 0.493 23 c N 2.700 121.533 118.600 0.389 0.000 2.446 23 c HA 0.640 5.210 4.570 0.000 0.000 0.329 23 c C -0.612 173.632 174.090 0.257 0.000 1.166 23 c CA -0.804 55.703 56.329 0.296 0.000 1.341 23 c CB 0.150 42.787 42.510 0.211 0.000 1.970 23 c HN 1.032 nan 8.230 nan 0.000 0.452 24 K N 4.515 125.017 120.400 0.171 0.000 2.367 24 K HA 0.670 4.990 4.320 0.000 0.000 0.263 24 K C 0.037 176.711 176.600 0.124 0.000 1.000 24 K CA -0.129 56.245 56.287 0.146 0.000 0.891 24 K CB 1.347 33.904 32.500 0.094 0.000 1.117 24 K HN 0.883 nan 8.250 nan 0.000 0.443 25 A N 2.162 125.082 122.820 0.166 0.000 2.440 25 A HA 0.094 4.414 4.320 0.000 0.000 0.251 25 A C 1.072 178.702 177.584 0.076 0.000 1.089 25 A CA 0.019 52.124 52.037 0.114 0.000 0.779 25 A CB 0.427 19.527 19.000 0.167 0.000 1.022 25 A HN 0.892 nan 8.150 nan 0.000 0.492 26 S N 1.138 116.867 115.700 0.048 0.000 2.555 26 S HA 0.048 4.518 4.470 0.000 0.000 0.230 26 S C 0.561 175.181 174.600 0.034 0.000 0.978 26 S CA 0.847 59.067 58.200 0.035 0.000 0.934 26 S CB -0.079 63.133 63.200 0.022 0.000 0.766 26 S HN 0.793 nan 8.310 nan 0.000 0.533 27 Q N 0.760 120.588 119.800 0.046 0.000 2.403 27 Q HA 0.158 4.498 4.340 0.000 0.000 0.267 27 Q C -2.197 173.845 176.000 0.070 0.000 0.991 27 Q CA -0.523 55.309 55.803 0.048 0.000 0.906 27 Q CB 1.937 30.699 28.738 0.041 0.000 1.422 27 Q HN 0.314 nan 8.270 nan 0.000 0.400 28 D N 1.744 122.181 120.400 0.062 0.000 2.570 28 D HA 0.022 4.662 4.640 0.000 0.000 0.243 28 D C 0.283 176.625 176.300 0.071 0.000 1.171 28 D CA 0.580 54.614 54.000 0.056 0.000 0.879 28 D CB 0.547 41.366 40.800 0.032 0.000 1.143 28 D HN 0.270 nan 8.370 nan 0.000 0.511 29 V N 2.008 121.942 119.914 0.033 0.000 2.804 29 V HA 0.260 4.380 4.120 0.000 0.000 0.360 29 V C 1.245 177.039 176.094 -0.500 0.000 1.282 29 V CA 0.218 62.456 62.300 -0.103 0.000 1.274 29 V CB -0.865 30.947 31.823 -0.018 0.000 1.415 29 V HN 0.750 nan 8.190 nan 0.000 0.610 30 S N 2.928 118.308 115.700 -0.534 0.000 4.136 30 S HA -0.394 4.076 4.470 0.000 0.000 0.538 30 S C 1.121 175.635 174.600 -0.144 0.000 0.962 30 S CA 2.771 60.729 58.200 -0.403 0.000 3.423 30 S CB -1.520 61.318 63.200 -0.605 0.000 2.319 30 S HN 1.817 nan 8.310 nan 0.000 0.464 31 I N -1.122 119.314 120.570 -0.223 0.000 3.856 31 I HA 0.667 4.837 4.170 0.000 0.000 0.330 31 I C 1.067 177.040 176.117 -0.240 0.000 1.546 31 I CA -0.019 61.239 61.300 -0.070 0.000 1.132 31 I CB 0.114 38.108 38.000 -0.011 0.000 1.157 31 I HN 0.581 nan 8.210 nan 0.000 0.440 32 G N 1.758 110.275 108.800 -0.471 0.000 3.392 32 G HA2 0.403 4.363 3.960 0.000 0.000 0.247 32 G HA3 0.403 4.363 3.960 0.000 0.000 0.247 32 G C -0.067 174.025 174.900 -1.347 0.000 1.161 32 G CA -0.005 44.539 45.100 -0.927 0.000 1.739 32 G HN 0.207 nan 8.290 nan 0.000 0.619 33 V N 0.181 119.608 119.914 -0.811 0.000 2.555 33 V HA 0.786 4.906 4.120 0.000 0.000 0.302 33 V C 0.246 176.254 176.094 -0.144 0.000 1.038 33 V CA -0.737 61.176 62.300 -0.645 0.000 0.887 33 V CB 1.481 32.686 31.823 -1.031 0.000 0.991 33 V HN 0.512 nan 8.190 nan 0.000 0.434 34 A N 3.651 126.446 122.820 -0.042 0.000 2.346 34 A HA 0.937 5.257 4.320 0.000 0.000 0.313 34 A C -1.812 175.641 177.584 -0.218 0.000 1.140 34 A CA -0.622 51.434 52.037 0.030 0.000 0.826 34 A CB 1.259 20.304 19.000 0.075 0.000 1.332 34 A HN 0.811 nan 8.150 nan 0.000 0.457 35 W N -0.405 120.850 121.300 -0.075 0.000 2.839 35 W HA 0.633 5.293 4.660 0.000 0.000 0.334 35 W C -1.381 175.081 176.519 -0.096 0.000 1.064 35 W CA 0.072 57.447 57.345 0.051 0.000 1.236 35 W CB 1.655 31.182 29.460 0.111 0.000 1.405 35 W HN 0.624 nan 8.180 nan 0.000 0.478 36 Y N 1.390 121.978 120.300 0.480 0.000 2.509 36 Y HA 0.441 4.991 4.550 0.000 0.000 0.341 36 Y C 0.108 176.170 175.900 0.270 0.000 1.038 36 Y CA -1.237 57.061 58.100 0.330 0.000 1.089 36 Y CB 2.060 40.706 38.460 0.310 0.000 1.241 36 Y HN 0.229 nan 8.280 nan 0.000 0.468 37 Q N 2.494 122.420 119.800 0.210 0.000 2.337 37 Q HA 0.417 4.757 4.340 0.000 0.000 0.266 37 Q C -1.640 174.331 176.000 -0.049 0.000 1.023 37 Q CA -0.800 54.907 55.803 -0.159 0.000 0.829 37 Q CB 2.215 30.798 28.738 -0.259 0.000 1.306 37 Q HN 0.829 nan 8.270 nan 0.000 0.449 38 Q N 2.748 122.477 119.800 -0.120 0.000 2.309 38 Q HA 0.407 4.748 4.340 0.000 0.000 0.273 38 Q C -1.768 174.211 176.000 -0.035 0.000 1.040 38 Q CA -0.536 55.266 55.803 -0.002 0.000 0.834 38 Q CB 2.014 30.847 28.738 0.158 0.000 1.345 38 Q HN 0.489 nan 8.270 nan 0.000 0.414 39 K N 2.782 123.178 120.400 -0.006 0.000 2.208 39 K HA 0.548 4.868 4.320 0.000 0.000 0.247 39 K C -2.608 174.006 176.600 0.024 0.000 0.953 39 K CA -2.020 54.274 56.287 0.012 0.000 0.837 39 K CB 1.491 34.001 32.500 0.018 0.000 1.131 39 K HN 0.348 nan 8.250 nan 0.000 0.431 40 P HA -0.047 nan 4.420 nan 0.000 0.261 40 P C 0.536 177.847 177.300 0.018 0.000 1.183 40 P CA 1.078 64.195 63.100 0.028 0.000 0.761 40 P CB 0.484 32.203 31.700 0.032 0.000 0.785 41 G N 2.149 110.955 108.800 0.011 0.000 2.320 41 G HA2 -0.228 3.732 3.960 0.000 0.000 0.242 41 G HA3 -0.228 3.732 3.960 0.000 0.000 0.242 41 G C 0.358 175.257 174.900 -0.002 0.000 1.033 41 G CA -0.029 45.072 45.100 0.003 0.000 0.620 41 G HN 0.509 nan 8.290 nan 0.000 0.517 42 K N 1.001 121.403 120.400 0.002 0.000 2.127 42 K HA 0.780 5.100 4.320 0.000 0.000 0.240 42 K C 0.623 177.218 176.600 -0.009 0.000 1.024 42 K CA 0.227 56.513 56.287 -0.002 0.000 0.918 42 K CB 1.078 33.581 32.500 0.004 0.000 1.108 42 K HN 0.695 nan 8.250 nan 0.000 0.485 43 A N 1.378 124.189 122.820 -0.015 0.000 2.269 43 A HA 0.568 4.888 4.320 0.000 0.000 0.319 43 A C -2.305 175.273 177.584 -0.011 0.000 1.110 43 A CA -1.547 50.473 52.037 -0.028 0.000 0.847 43 A CB -0.072 18.906 19.000 -0.036 0.000 1.161 43 A HN 0.355 nan 8.150 nan 0.000 0.497 44 P HA 0.264 nan 4.420 nan 0.000 0.269 44 P C -0.811 176.543 177.300 0.089 0.000 1.209 44 P CA 0.126 63.256 63.100 0.050 0.000 0.776 44 P CB 0.411 32.091 31.700 -0.034 0.000 0.876 45 K N 1.601 122.074 120.400 0.121 0.000 2.221 45 K HA 0.450 4.770 4.320 0.000 0.000 0.258 45 K C -0.662 175.985 176.600 0.079 0.000 0.944 45 K CA -1.029 55.290 56.287 0.054 0.000 0.823 45 K CB 1.302 33.787 32.500 -0.025 0.000 1.113 45 K HN 0.295 nan 8.250 nan 0.000 0.431 46 L N 4.422 125.582 121.223 -0.105 0.000 2.331 46 L HA 0.192 4.532 4.340 0.000 0.000 0.278 46 L C -0.171 176.552 176.870 -0.246 0.000 1.106 46 L CA 0.531 55.160 54.840 -0.350 0.000 0.824 46 L CB 0.346 42.097 42.059 -0.513 0.000 1.142 46 L HN 0.780 nan 8.230 nan 0.000 0.443 47 L N 4.745 125.887 121.223 -0.135 0.000 2.588 47 L HA 0.349 4.689 4.340 0.000 0.000 0.194 47 L C -0.063 176.887 176.870 0.134 0.000 1.070 47 L CA -0.084 54.739 54.840 -0.029 0.000 0.852 47 L CB 0.290 42.314 42.059 -0.058 0.000 1.199 47 L HN 0.443 nan 8.230 nan 0.000 0.486 48 I N -0.055 120.634 120.570 0.197 0.000 2.509 48 I HA 0.297 4.467 4.170 0.000 0.000 0.293 48 I C -1.043 175.270 176.117 0.327 0.000 1.020 48 I CA -0.579 60.897 61.300 0.292 0.000 1.088 48 I CB 1.819 40.011 38.000 0.319 0.000 1.267 48 I HN 0.017 nan 8.210 nan 0.000 0.430 49 Y N 1.808 122.228 120.300 0.201 0.000 2.634 49 Y HA 0.548 5.098 4.550 0.000 0.000 0.340 49 Y C 0.724 176.799 175.900 0.292 0.000 1.058 49 Y CA -1.945 56.280 58.100 0.208 0.000 1.081 49 Y CB 1.066 39.610 38.460 0.141 0.000 1.295 49 Y HN 0.571 nan 8.280 nan 0.000 0.487 50 S N 0.594 116.474 115.700 0.301 0.000 3.521 50 S HA -0.133 4.337 4.470 0.000 0.000 0.362 50 S C 1.030 175.608 174.600 -0.037 0.000 1.044 50 S CA 1.729 60.031 58.200 0.170 0.000 1.091 50 S CB -1.735 61.586 63.200 0.202 0.000 0.908 50 S HN 2.290 nan 8.310 nan 0.000 0.473 51 A N -1.415 121.416 122.820 0.019 0.000 4.284 51 A HA -0.316 4.004 4.320 0.000 0.000 0.264 51 A C 1.416 179.048 177.584 0.081 0.000 0.856 51 A CA 2.336 54.420 52.037 0.079 0.000 1.165 51 A CB -2.283 16.799 19.000 0.137 0.000 1.059 51 A HN 2.122 nan 8.150 nan 0.000 0.803 52 S N -3.799 111.811 115.700 -0.150 0.000 2.822 52 S HA 0.464 4.934 4.470 0.000 0.000 0.251 52 S C -0.261 174.125 174.600 -0.358 0.000 0.946 52 S CA 0.171 58.208 58.200 -0.271 0.000 1.377 52 S CB -0.263 62.682 63.200 -0.424 0.000 1.230 52 S HN 0.848 nan 8.310 nan 0.000 0.671 53 Y N 1.540 121.735 120.300 -0.175 0.000 2.341 53 Y HA 0.611 5.161 4.550 0.000 0.000 0.338 53 Y C 0.439 176.278 175.900 -0.101 0.000 0.965 53 Y CA -1.212 56.725 58.100 -0.272 0.000 1.108 53 Y CB 1.276 39.320 38.460 -0.693 0.000 1.180 53 Y HN -0.004 nan 8.280 nan 0.000 0.458 54 R N 2.242 122.892 120.500 0.250 0.000 2.442 54 R HA 0.074 4.414 4.340 0.000 0.000 0.291 54 R C -0.803 175.740 176.300 0.406 0.000 1.069 54 R CA -0.152 56.113 56.100 0.275 0.000 1.022 54 R CB 0.298 30.714 30.300 0.194 0.000 0.976 54 R HN 0.612 nan 8.270 nan 0.000 0.443 55 Y N 1.898 122.365 120.300 0.279 0.000 2.330 55 Y HA -0.000 4.550 4.550 0.000 0.000 0.341 55 Y C 0.364 176.315 175.900 0.085 0.000 1.278 55 Y CA 0.302 58.506 58.100 0.172 0.000 1.453 55 Y CB 0.774 39.263 38.460 0.049 0.000 1.342 55 Y HN 0.542 nan 8.280 nan 0.000 0.590 56 T N 4.174 118.330 114.554 -0.664 0.000 2.849 56 T HA 0.223 4.573 4.350 0.000 0.000 0.289 56 T C 0.965 175.637 174.700 -0.046 0.000 1.010 56 T CA 1.848 63.734 62.100 -0.356 0.000 1.161 56 T CB -0.629 67.939 68.868 -0.499 0.000 0.989 56 T HN 1.139 nan 8.240 nan 0.000 0.523 57 G N 2.726 111.529 108.800 0.004 0.000 2.245 57 G HA2 -0.282 3.678 3.960 0.000 0.000 0.264 57 G HA3 -0.282 3.678 3.960 0.000 0.000 0.264 57 G C 0.385 175.331 174.900 0.077 0.000 0.985 57 G CA 0.037 45.164 45.100 0.045 0.000 0.625 57 G HN 0.816 nan 8.290 nan 0.000 0.536 58 V N 4.099 124.075 119.914 0.102 0.000 2.509 58 V HA 0.219 4.339 4.120 0.000 0.000 0.297 58 V C -0.694 175.473 176.094 0.122 0.000 1.014 58 V CA -0.324 62.018 62.300 0.070 0.000 1.127 58 V CB 0.393 32.250 31.823 0.058 0.000 0.925 58 V HN 0.358 nan 8.190 nan 0.000 0.480 59 P HA -0.001 nan 4.420 nan 0.000 0.266 59 P C 0.999 178.450 177.300 0.251 0.000 1.186 59 P CA 0.291 63.519 63.100 0.212 0.000 0.767 59 P CB 0.508 32.367 31.700 0.266 0.000 0.820 60 S N 3.380 119.166 115.700 0.144 0.000 2.419 60 S HA -0.229 4.241 4.470 0.000 0.000 0.233 60 S C 1.711 176.356 174.600 0.074 0.000 1.016 60 S CA 0.937 59.198 58.200 0.102 0.000 0.974 60 S CB -0.771 62.462 63.200 0.056 0.000 0.786 60 S HN 0.622 nan 8.310 nan 0.000 0.492 61 R N 0.330 120.847 120.500 0.029 0.000 2.159 61 R HA 0.019 4.360 4.340 0.000 0.000 0.237 61 R C -0.176 175.999 176.300 -0.208 0.000 1.131 61 R CA 0.608 56.634 56.100 -0.125 0.000 0.982 61 R CB -0.858 29.301 30.300 -0.235 0.000 0.868 61 R HN 0.427 nan 8.270 nan 0.000 0.453 62 F N 2.565 122.491 119.950 -0.041 0.000 2.467 62 F HA 0.147 4.674 4.527 0.000 0.000 0.362 62 F C 0.308 176.070 175.800 -0.064 0.000 1.090 62 F CA 0.070 58.032 58.000 -0.063 0.000 1.202 62 F CB 1.170 40.166 39.000 -0.008 0.000 1.113 62 F HN 0.081 nan 8.300 nan 0.000 0.541 63 S N 1.386 117.095 115.700 0.015 0.000 2.548 63 S HA 0.824 5.294 4.470 0.000 0.000 0.276 63 S C -0.457 174.078 174.600 -0.108 0.000 1.129 63 S CA -1.018 57.167 58.200 -0.026 0.000 0.931 63 S CB 1.620 64.788 63.200 -0.053 0.000 1.068 63 S HN 0.859 nan 8.310 nan 0.000 0.480 64 G N 0.606 109.362 108.800 -0.074 0.000 2.416 64 G HA2 0.700 4.660 3.960 0.000 0.000 0.329 64 G HA3 0.700 4.660 3.960 0.000 0.000 0.329 64 G C -0.508 174.381 174.900 -0.018 0.000 1.173 64 G CA -0.563 44.489 45.100 -0.080 0.000 0.929 64 G HN 1.224 nan 8.290 nan 0.000 0.475 65 S N 0.139 115.862 115.700 0.038 0.000 2.685 65 S HA 0.937 5.407 4.470 0.000 0.000 0.282 65 S C 0.108 174.759 174.600 0.085 0.000 1.159 65 S CA 0.399 58.611 58.200 0.021 0.000 0.833 65 S CB 1.559 64.739 63.200 -0.034 0.000 1.151 65 S HN 2.666 nan 8.310 nan 0.000 0.485 66 G N 0.137 108.921 108.800 -0.026 0.000 2.707 66 G HA2 0.375 4.335 3.960 0.000 0.000 0.686 66 G HA3 0.375 4.335 3.960 0.000 0.000 0.686 66 G C -0.377 174.389 174.900 -0.223 0.000 1.315 66 G CA 0.014 45.009 45.100 -0.175 0.000 0.832 66 G HN 2.164 nan 8.290 nan 0.000 0.573 67 S N -0.483 114.921 115.700 -0.493 0.000 2.547 67 S HA 0.905 5.375 4.470 0.000 0.000 0.270 67 S C 0.957 175.267 174.600 -0.483 0.000 1.150 67 S CA 1.155 59.146 58.200 -0.349 0.000 0.850 67 S CB 1.158 64.288 63.200 -0.116 0.000 1.118 67 S HN 3.133 nan 8.310 nan 0.000 0.461 68 G N 2.642 111.313 108.800 -0.215 0.000 3.692 68 G HA2 -0.306 3.654 3.960 0.000 0.000 0.265 68 G HA3 -0.306 3.654 3.960 0.000 0.000 0.265 68 G C 0.950 175.817 174.900 -0.056 0.000 1.733 68 G CA 1.198 46.219 45.100 -0.132 0.000 1.144 68 G HN 1.965 nan 8.290 nan 0.000 0.602 69 T N -1.763 112.672 114.554 -0.198 0.000 3.098 69 T HA 0.386 4.736 4.350 0.000 0.000 0.246 69 T C 0.427 175.049 174.700 -0.131 0.000 0.983 69 T CA 1.143 63.217 62.100 -0.043 0.000 1.094 69 T CB 0.318 69.169 68.868 -0.028 0.000 1.035 69 T HN 0.431 nan 8.240 nan 0.000 0.456 70 D N 1.314 121.506 120.400 -0.347 0.000 2.295 70 D HA 0.569 5.209 4.640 0.000 0.000 0.248 70 D C -1.233 174.759 176.300 -0.513 0.000 1.154 70 D CA -0.110 53.737 54.000 -0.255 0.000 0.857 70 D CB 0.552 41.259 40.800 -0.155 0.000 1.117 70 D HN 0.270 nan 8.370 nan 0.000 0.468 71 F N 0.708 120.712 119.950 0.089 0.000 2.577 71 F HA 0.603 5.130 4.527 0.000 0.000 0.318 71 F C 0.212 176.174 175.800 0.270 0.000 1.065 71 F CA -0.756 57.348 58.000 0.173 0.000 0.929 71 F CB 2.273 41.391 39.000 0.197 0.000 1.237 71 F HN 0.037 nan 8.300 nan 0.000 0.468 72 T N 2.095 116.901 114.554 0.420 0.000 2.971 72 T HA 0.558 4.908 4.350 0.000 0.000 0.304 72 T C -1.577 173.021 174.700 -0.169 0.000 1.038 72 T CA -0.530 61.655 62.100 0.140 0.000 1.007 72 T CB 1.874 70.755 68.868 0.023 0.000 1.055 72 T HN 0.458 nan 8.240 nan 0.000 0.451 73 L N 2.602 123.492 121.223 -0.555 0.000 2.322 73 L HA 0.751 5.091 4.340 0.000 0.000 0.281 73 L C -0.663 175.924 176.870 -0.473 0.000 1.014 73 L CA 0.100 54.444 54.840 -0.827 0.000 0.815 73 L CB 1.763 42.895 42.059 -1.546 0.000 1.247 73 L HN 0.844 nan 8.230 nan 0.000 0.421 74 T N 6.093 120.429 114.554 -0.363 0.000 2.906 74 T HA 0.503 4.853 4.350 0.000 0.000 0.302 74 T C -0.217 174.282 174.700 -0.334 0.000 1.002 74 T CA -0.132 61.791 62.100 -0.294 0.000 0.988 74 T CB 0.585 69.331 68.868 -0.204 0.000 0.972 74 T HN 0.358 nan 8.240 nan 0.000 0.447 75 I N 3.383 123.702 120.570 -0.418 0.000 2.308 75 I HA 0.110 4.280 4.170 0.000 0.000 0.293 75 I C 1.893 177.789 176.117 -0.369 0.000 1.078 75 I CA -0.286 60.684 61.300 -0.549 0.000 1.292 75 I CB 1.130 38.715 38.000 -0.692 0.000 1.423 75 I HN 0.782 nan 8.210 nan 0.000 0.493 76 S N 3.513 119.029 115.700 -0.307 0.000 2.374 76 S HA -0.155 4.315 4.470 0.000 0.000 0.227 76 S C 0.951 175.444 174.600 -0.178 0.000 1.037 76 S CA 1.063 59.143 58.200 -0.201 0.000 1.024 76 S CB -0.035 63.074 63.200 -0.151 0.000 0.861 76 S HN 0.629 nan 8.310 nan 0.000 0.456 77 S N 0.295 115.874 115.700 -0.203 0.000 2.750 77 S HA 0.521 4.991 4.470 0.000 0.000 0.276 77 S C -0.887 173.590 174.600 -0.205 0.000 1.165 77 S CA -0.911 57.189 58.200 -0.166 0.000 1.047 77 S CB 0.770 63.903 63.200 -0.111 0.000 1.056 77 S HN 0.363 nan 8.310 nan 0.000 0.481 78 L N 3.684 124.774 121.223 -0.222 0.000 2.543 78 L HA 0.386 4.726 4.340 0.000 0.000 0.285 78 L C 0.219 176.967 176.870 -0.205 0.000 1.236 78 L CA 1.374 56.044 54.840 -0.282 0.000 0.871 78 L CB 0.522 42.380 42.059 -0.336 0.000 1.121 78 L HN 0.848 nan 8.230 nan 0.000 0.501 79 Q N 4.450 124.123 119.800 -0.213 0.000 2.394 79 Q HA 0.430 4.770 4.340 0.000 0.000 0.273 79 Q C -1.933 174.026 176.000 -0.069 0.000 1.089 79 Q CA -1.614 54.135 55.803 -0.090 0.000 0.812 79 Q CB 2.110 30.825 28.738 -0.038 0.000 1.353 79 Q HN 0.267 nan 8.270 nan 0.000 0.438 80 P HA -0.286 nan 4.420 nan 0.000 0.218 80 P C 0.457 177.883 177.300 0.210 0.000 1.154 80 P CA 1.883 65.108 63.100 0.209 0.000 0.872 80 P CB 0.263 32.056 31.700 0.155 0.000 0.790 81 E N -0.422 119.851 120.200 0.122 0.000 2.150 81 E HA -0.215 4.135 4.350 0.000 0.000 0.193 81 E C 1.037 177.719 176.600 0.136 0.000 0.985 81 E CA 1.240 57.718 56.400 0.131 0.000 0.814 81 E CB -0.939 28.826 29.700 0.108 0.000 0.752 81 E HN 0.231 nan 8.360 nan 0.000 0.466 82 D N 0.921 121.363 120.400 0.069 0.000 2.265 82 D HA -0.124 4.516 4.640 0.000 0.000 0.208 82 D C 0.080 176.449 176.300 0.115 0.000 0.977 82 D CA 0.618 54.688 54.000 0.116 0.000 0.871 82 D CB -0.528 40.255 40.800 -0.028 0.000 0.925 82 D HN 0.224 nan 8.370 nan 0.000 0.485 83 F N 0.993 121.045 119.950 0.171 0.000 2.518 83 F HA 0.266 4.793 4.527 0.000 0.000 0.375 83 F C 1.097 176.968 175.800 0.119 0.000 1.097 83 F CA -0.162 57.927 58.000 0.148 0.000 1.108 83 F CB 0.206 39.259 39.000 0.089 0.000 1.078 83 F HN -0.092 nan 8.300 nan 0.000 0.564 84 A N 2.069 125.063 122.820 0.289 0.000 2.526 84 A HA 0.681 5.001 4.320 0.000 0.000 0.306 84 A C -0.919 176.686 177.584 0.036 0.000 1.088 84 A CA -0.927 51.162 52.037 0.086 0.000 0.600 84 A CB 0.576 19.527 19.000 -0.080 0.000 1.423 84 A HN 0.284 nan 8.150 nan 0.000 0.582 85 T N 0.831 115.299 114.554 -0.142 0.000 2.824 85 T HA 0.638 4.988 4.350 0.000 0.000 0.280 85 T C -1.539 172.918 174.700 -0.405 0.000 0.995 85 T CA 0.259 62.250 62.100 -0.183 0.000 1.009 85 T CB 0.469 69.205 68.868 -0.220 0.000 0.955 85 T HN 0.356 nan 8.240 nan 0.000 0.452 86 Y N 1.818 122.047 120.300 -0.119 0.000 2.328 86 Y HA 0.510 5.060 4.550 0.000 0.000 0.336 86 Y C -0.493 175.416 175.900 0.016 0.000 0.960 86 Y CA -1.089 57.051 58.100 0.067 0.000 1.134 86 Y CB 0.911 39.497 38.460 0.210 0.000 1.166 86 Y HN 0.584 nan 8.280 nan 0.000 0.464 87 Y N 1.845 122.434 120.300 0.483 0.000 2.420 87 Y HA 0.582 5.132 4.550 0.000 0.000 0.334 87 Y C 0.433 176.512 175.900 0.299 0.000 1.094 87 Y CA -1.335 56.991 58.100 0.377 0.000 1.126 87 Y CB 1.223 39.872 38.460 0.315 0.000 1.217 87 Y HN 0.710 nan 8.280 nan 0.000 0.462 88 c N 1.298 119.920 118.600 0.036 0.000 2.470 88 c HA 0.846 5.416 4.570 0.000 0.000 0.341 88 c C -0.743 173.199 174.090 -0.247 0.000 1.190 88 c CA -0.667 55.277 56.329 -0.642 0.000 1.904 88 c CB 1.390 43.070 42.510 -1.384 0.000 2.354 88 c HN 0.910 nan 8.230 nan 0.000 0.509 89 Q N 1.458 121.022 119.800 -0.393 0.000 2.295 89 Q HA 0.441 4.781 4.340 0.000 0.000 0.268 89 Q C -1.556 174.218 176.000 -0.377 0.000 1.010 89 Q CA -0.096 55.448 55.803 -0.431 0.000 0.856 89 Q CB 2.144 30.397 28.738 -0.807 0.000 1.349 89 Q HN 0.957 nan 8.270 nan 0.000 0.412 90 Q N 2.448 122.052 119.800 -0.327 0.000 2.243 90 Q HA 0.292 4.632 4.340 0.000 0.000 0.252 90 Q C -0.773 175.170 176.000 -0.094 0.000 0.909 90 Q CA 0.013 55.633 55.803 -0.305 0.000 0.922 90 Q CB 0.557 29.156 28.738 -0.232 0.000 1.215 90 Q HN 0.720 nan 8.270 nan 0.000 0.427 91 Y N -0.095 120.206 120.300 0.003 0.000 2.527 91 Y HA 0.297 4.847 4.550 0.000 0.000 0.247 91 Y C 0.814 176.865 175.900 0.252 0.000 1.138 91 Y CA -0.921 57.248 58.100 0.115 0.000 1.228 91 Y CB -0.347 38.075 38.460 -0.063 0.000 1.252 91 Y HN 0.694 nan 8.280 nan 0.000 0.531 92 Y N 1.531 121.760 120.300 -0.118 0.000 2.256 92 Y HA 0.074 4.624 4.550 0.000 0.000 0.288 92 Y C 0.225 176.206 175.900 0.135 0.000 1.155 92 Y CA 0.786 58.873 58.100 -0.022 0.000 1.203 92 Y CB 0.340 38.724 38.460 -0.126 0.000 0.980 92 Y HN 0.077 nan 8.280 nan 0.000 0.530 93 I N -0.838 119.819 120.570 0.145 0.000 2.686 93 I HA 0.111 4.281 4.170 0.000 0.000 0.295 93 I C -0.999 175.100 176.117 -0.030 0.000 1.114 93 I CA -1.609 59.709 61.300 0.031 0.000 1.038 93 I CB 1.286 39.289 38.000 0.006 0.000 1.238 93 I HN -0.051 nan 8.210 nan 0.000 0.420 94 Y N 7.457 127.590 120.300 -0.278 0.000 2.346 94 Y HA 0.450 5.000 4.550 0.000 0.000 0.330 94 Y C -1.990 173.699 175.900 -0.351 0.000 1.178 94 Y CA -1.026 56.710 58.100 -0.606 0.000 1.331 94 Y CB 0.872 39.070 38.460 -0.436 0.000 1.253 94 Y HN 0.379 nan 8.280 nan 0.000 0.529 95 P HA 0.159 nan 4.420 nan 0.000 0.282 95 P C -1.763 175.169 177.300 -0.614 0.000 1.249 95 P CA -0.165 62.249 63.100 -1.143 0.000 0.806 95 P CB 0.386 31.518 31.700 -0.947 0.000 0.984 96 Y N 0.139 120.441 120.300 0.003 0.000 2.465 96 Y HA 0.372 4.922 4.550 0.000 0.000 0.331 96 Y C 1.232 177.109 175.900 -0.038 0.000 1.102 96 Y CA -0.081 58.015 58.100 -0.007 0.000 1.358 96 Y CB -0.134 38.352 38.460 0.044 0.000 1.213 96 Y HN 0.252 nan 8.280 nan 0.000 0.525 97 T N 0.473 115.029 114.554 0.004 0.000 2.876 97 T HA 0.681 5.031 4.350 0.000 0.000 0.289 97 T C -0.944 173.706 174.700 -0.084 0.000 1.014 97 T CA -0.960 61.149 62.100 0.014 0.000 0.986 97 T CB 1.219 70.079 68.868 -0.012 0.000 1.021 97 T HN 0.276 nan 8.240 nan 0.000 0.458 98 F N 0.744 120.676 119.950 -0.031 0.000 2.470 98 F HA 0.685 5.212 4.527 0.000 0.000 0.329 98 F C 1.320 177.116 175.800 -0.006 0.000 1.072 98 F CA -0.475 57.500 58.000 -0.041 0.000 0.989 98 F CB 1.360 40.283 39.000 -0.129 0.000 1.193 98 F HN 0.977 nan 8.300 nan 0.000 0.481 99 G N 0.710 109.641 108.800 0.218 0.000 2.636 99 G HA2 0.203 4.163 3.960 0.000 0.000 0.246 99 G HA3 0.203 4.163 3.960 0.000 0.000 0.246 99 G C 0.498 175.580 174.900 0.303 0.000 1.216 99 G CA -0.425 44.795 45.100 0.199 0.000 0.854 99 G HN 0.659 nan 8.290 nan 0.000 0.572 100 Q N 0.267 120.207 119.800 0.234 0.000 2.435 100 Q HA 0.234 4.574 4.340 0.000 0.000 0.207 100 Q C 0.790 176.976 176.000 0.310 0.000 0.956 100 Q CA 1.075 57.020 55.803 0.236 0.000 0.917 100 Q CB -0.298 28.526 28.738 0.144 0.000 0.997 100 Q HN 1.848 nan 8.270 nan 0.000 0.497 101 G N -0.182 108.781 108.800 0.273 0.000 2.587 101 G HA2 -0.090 3.870 3.960 0.000 0.000 0.686 101 G HA3 -0.090 3.870 3.960 0.000 0.000 0.686 101 G C -1.099 173.809 174.900 0.014 0.000 1.236 101 G CA -0.326 44.786 45.100 0.020 0.000 0.820 101 G HN 0.173 nan 8.290 nan 0.000 0.645 102 T N 2.025 116.564 114.554 -0.025 0.000 2.881 102 T HA 0.488 4.838 4.350 0.000 0.000 0.291 102 T C 0.025 174.786 174.700 0.101 0.000 0.990 102 T CA -0.640 61.511 62.100 0.085 0.000 0.976 102 T CB 1.493 70.460 68.868 0.166 0.000 0.970 102 T HN 0.574 nan 8.240 nan 0.000 0.438 103 K N 3.167 123.625 120.400 0.097 0.000 2.285 103 K HA 0.446 4.766 4.320 0.000 0.000 0.286 103 K C -0.573 176.139 176.600 0.187 0.000 1.072 103 K CA -0.396 55.968 56.287 0.128 0.000 0.913 103 K CB 0.854 33.414 32.500 0.099 0.000 1.067 103 K HN 0.336 nan 8.250 nan 0.000 0.479 104 V N 4.178 124.254 119.914 0.269 0.000 2.406 104 V HA 0.182 4.302 4.120 0.000 0.000 0.272 104 V C 0.128 176.473 176.094 0.419 0.000 1.043 104 V CA -0.298 62.186 62.300 0.307 0.000 0.915 104 V CB 1.283 33.276 31.823 0.284 0.000 0.988 104 V HN 0.654 nan 8.190 nan 0.000 0.466 105 E N 3.403 123.834 120.200 0.385 0.000 2.266 105 E HA 0.432 4.782 4.350 0.000 0.000 0.268 105 E C -0.918 175.744 176.600 0.104 0.000 0.879 105 E CA -1.003 55.547 56.400 0.250 0.000 0.762 105 E CB 2.364 32.186 29.700 0.204 0.000 1.199 105 E HN 0.639 nan 8.360 nan 0.000 0.422 106 I N 3.216 123.499 120.570 -0.478 0.000 2.452 106 I HA 0.125 4.295 4.170 0.000 0.000 0.287 106 I C 0.280 176.252 176.117 -0.242 0.000 1.079 106 I CA -0.073 60.761 61.300 -0.777 0.000 1.387 106 I CB 0.186 37.348 38.000 -1.398 0.000 1.404 106 I HN 0.257 nan 8.210 nan 0.000 0.522 107 K N 8.662 129.014 120.400 -0.080 0.000 2.174 107 K HA 0.504 4.824 4.320 0.000 0.000 0.275 107 K C -0.611 175.818 176.600 -0.285 0.000 1.015 107 K CA -0.576 55.685 56.287 -0.044 0.000 0.933 107 K CB 0.883 33.446 32.500 0.105 0.000 1.025 107 K HN 0.883 nan 8.250 nan 0.000 0.463 108 R N 0.620 120.749 120.500 -0.619 0.000 2.906 108 R HA 0.372 4.712 4.340 0.000 0.000 0.258 108 R C -1.021 175.052 176.300 -0.378 0.000 1.156 108 R CA -1.007 54.784 56.100 -0.515 0.000 0.996 108 R CB 0.426 30.355 30.300 -0.618 0.000 1.259 108 R HN 0.401 nan 8.270 nan 0.000 0.462 109 T N 1.351 115.777 114.554 -0.214 0.000 2.930 109 T HA 0.188 4.538 4.350 0.000 0.000 0.306 109 T C 0.344 175.038 174.700 -0.009 0.000 1.045 109 T CA -0.561 61.495 62.100 -0.074 0.000 1.134 109 T CB 0.713 69.556 68.868 -0.042 0.000 0.961 109 T HN 0.349 nan 8.240 nan 0.000 0.545 110 V N 1.881 121.859 119.914 0.106 0.000 2.599 110 V HA 0.470 4.590 4.120 0.000 0.000 0.300 110 V C 0.642 176.852 176.094 0.193 0.000 1.034 110 V CA -0.474 61.956 62.300 0.217 0.000 1.115 110 V CB -0.610 31.308 31.823 0.158 0.000 0.934 110 V HN 1.118 nan 8.190 nan 0.000 0.485 111 A N 3.650 126.651 122.820 0.302 0.000 2.443 111 A HA 1.059 5.379 4.320 0.000 0.000 0.278 111 A C -0.252 177.558 177.584 0.378 0.000 1.252 111 A CA -0.374 51.824 52.037 0.268 0.000 0.816 111 A CB 1.837 20.966 19.000 0.215 0.000 1.369 111 A HN 1.728 nan 8.150 nan 0.000 0.446 112 A N 0.427 123.415 122.820 0.280 0.000 2.486 112 A HA 0.830 5.150 4.320 0.000 0.000 0.300 112 A C -3.081 174.592 177.584 0.149 0.000 1.048 112 A CA -1.518 50.674 52.037 0.258 0.000 0.696 112 A CB 1.229 20.346 19.000 0.194 0.000 1.278 112 A HN 0.561 nan 8.150 nan 0.000 0.405 113 P HA 0.303 nan 4.420 nan 0.000 0.278 113 P C -0.333 176.979 177.300 0.020 0.000 1.238 113 P CA -0.216 62.886 63.100 0.003 0.000 0.794 113 P CB 1.194 32.718 31.700 -0.294 0.000 0.955 114 S N 0.686 116.436 115.700 0.083 0.000 3.489 114 S HA 0.237 4.707 4.470 0.000 0.000 0.227 114 S C 0.472 175.103 174.600 0.052 0.000 1.360 114 S CA -0.811 57.425 58.200 0.059 0.000 0.934 114 S CB -0.946 62.326 63.200 0.120 0.000 1.410 114 S HN 0.244 nan 8.310 nan 0.000 0.483 115 V N 2.866 122.761 119.914 -0.031 0.000 2.752 115 V HA 0.016 4.136 4.120 0.000 0.000 0.306 115 V C 0.109 176.146 176.094 -0.095 0.000 1.099 115 V CA 0.791 63.076 62.300 -0.025 0.000 1.240 115 V CB -0.894 30.876 31.823 -0.089 0.000 0.887 115 V HN 0.642 nan 8.190 nan 0.000 0.499 116 F N 3.445 123.395 119.950 0.001 0.000 2.679 116 F HA 0.847 5.374 4.527 0.000 0.000 0.341 116 F C -0.055 175.733 175.800 -0.020 0.000 1.095 116 F CA -0.809 57.193 58.000 0.002 0.000 1.004 116 F CB 1.954 41.050 39.000 0.160 0.000 1.388 116 F HN 0.374 nan 8.300 nan 0.000 0.505 117 I N 0.428 121.080 120.570 0.136 0.000 2.753 117 I HA 0.426 4.596 4.170 0.000 0.000 0.291 117 I C -2.085 173.915 176.117 -0.195 0.000 1.425 117 I CA -0.145 61.186 61.300 0.051 0.000 1.039 117 I CB 1.570 39.575 38.000 0.008 0.000 1.349 117 I HN 0.382 nan 8.210 nan 0.000 0.430 118 F N 7.428 127.360 119.950 -0.030 0.000 2.556 118 F HA 0.666 5.193 4.527 0.000 0.000 0.314 118 F C -2.350 173.302 175.800 -0.246 0.000 1.106 118 F CA -1.514 56.430 58.000 -0.093 0.000 0.911 118 F CB 2.078 41.055 39.000 -0.037 0.000 1.190 118 F HN 0.178 nan 8.300 nan 0.000 0.448 119 P HA 0.336 nan 4.420 nan 0.000 0.287 119 P C -2.699 174.582 177.300 -0.032 0.000 1.270 119 P CA -1.882 61.077 63.100 -0.235 0.000 0.844 119 P CB 0.366 31.974 31.700 -0.153 0.000 1.068 120 P HA 0.027 nan 4.420 nan 0.000 0.268 120 P C 0.243 177.544 177.300 0.001 0.000 1.205 120 P CA 0.139 63.207 63.100 -0.053 0.000 0.771 120 P CB 0.288 31.895 31.700 -0.155 0.000 0.858 121 S N 1.143 116.840 115.700 -0.005 0.000 2.596 121 S HA 0.003 4.473 4.470 0.000 0.000 0.260 121 S C 0.964 175.576 174.600 0.019 0.000 1.336 121 S CA 0.107 58.317 58.200 0.017 0.000 0.993 121 S CB 0.334 63.537 63.200 0.004 0.000 0.923 121 S HN 0.380 nan 8.310 nan 0.000 0.567 122 D N 0.595 121.015 120.400 0.033 0.000 2.218 122 D HA -0.025 4.615 4.640 0.000 0.000 0.204 122 D C 1.595 177.906 176.300 0.018 0.000 0.976 122 D CA 1.309 55.330 54.000 0.035 0.000 0.853 122 D CB -0.018 40.805 40.800 0.039 0.000 0.939 122 D HN 0.756 nan 8.370 nan 0.000 0.481 123 E N -0.396 119.809 120.200 0.008 0.000 2.435 123 E HA -0.033 4.317 4.350 0.000 0.000 0.195 123 E C 1.604 178.197 176.600 -0.012 0.000 1.029 123 E CA 0.275 56.675 56.400 -0.001 0.000 0.865 123 E CB 0.090 29.788 29.700 -0.003 0.000 0.833 123 E HN 0.256 nan 8.360 nan 0.000 0.510 124 Q N -0.026 119.761 119.800 -0.022 0.000 2.339 124 Q HA 0.079 4.419 4.340 0.000 0.000 0.205 124 Q C 1.667 177.635 176.000 -0.053 0.000 0.925 124 Q CA 0.231 56.008 55.803 -0.043 0.000 0.898 124 Q CB 0.291 28.992 28.738 -0.061 0.000 1.013 124 Q HN 0.318 nan 8.270 nan 0.000 0.504 125 L N 1.275 122.474 121.223 -0.041 0.000 2.456 125 L HA -0.139 4.201 4.340 0.000 0.000 0.224 125 L C 1.753 178.613 176.870 -0.015 0.000 1.148 125 L CA 1.151 55.966 54.840 -0.042 0.000 0.825 125 L CB 0.019 42.079 42.059 0.002 0.000 0.937 125 L HN 0.111 nan 8.230 nan 0.000 0.450 126 K N -2.480 117.915 120.400 -0.009 0.000 2.372 126 K HA 0.202 4.522 4.320 0.000 0.000 0.200 126 K C 1.404 177.999 176.600 -0.008 0.000 1.022 126 K CA 0.157 56.444 56.287 -0.000 0.000 1.125 126 K CB 0.391 32.894 32.500 0.006 0.000 0.855 126 K HN -0.097 nan 8.250 nan 0.000 0.524 127 S N 0.315 116.002 115.700 -0.022 0.000 2.317 127 S HA 0.169 4.639 4.470 0.000 0.000 0.212 127 S C 1.511 176.098 174.600 -0.021 0.000 1.030 127 S CA 0.922 59.108 58.200 -0.024 0.000 0.970 127 S CB -0.034 63.144 63.200 -0.037 0.000 0.928 127 S HN 0.669 nan 8.310 nan 0.000 0.451 128 G N 0.051 108.834 108.800 -0.028 0.000 3.859 128 G HA2 0.079 4.039 3.960 0.000 0.000 0.220 128 G HA3 0.079 4.039 3.960 0.000 0.000 0.220 128 G C 0.066 174.947 174.900 -0.032 0.000 0.892 128 G CA 0.217 45.305 45.100 -0.020 0.000 0.858 128 G HN 0.635 nan 8.290 nan 0.000 0.625 129 T N -1.131 113.387 114.554 -0.060 0.000 2.812 129 T HA 0.892 5.242 4.350 0.000 0.000 0.294 129 T C -0.572 174.034 174.700 -0.157 0.000 1.159 129 T CA -0.132 61.916 62.100 -0.087 0.000 1.008 129 T CB 2.203 71.025 68.868 -0.078 0.000 1.289 129 T HN 1.534 nan 8.240 nan 0.000 0.514 130 A N 0.467 123.161 122.820 -0.210 0.000 2.539 130 A HA 0.847 5.167 4.320 0.000 0.000 0.296 130 A C -0.825 176.595 177.584 -0.273 0.000 1.073 130 A CA -0.849 50.983 52.037 -0.341 0.000 0.700 130 A CB 1.767 20.336 19.000 -0.718 0.000 1.296 130 A HN 0.794 nan 8.150 nan 0.000 0.405 131 S N 0.055 115.600 115.700 -0.257 0.000 2.614 131 S HA 0.621 5.091 4.470 0.000 0.000 0.288 131 S C -0.961 173.541 174.600 -0.165 0.000 1.137 131 S CA -0.462 57.617 58.200 -0.201 0.000 0.992 131 S CB 1.550 64.661 63.200 -0.149 0.000 1.026 131 S HN 0.833 nan 8.310 nan 0.000 0.486 132 V N 3.539 123.351 119.914 -0.169 0.000 2.540 132 V HA 0.607 4.727 4.120 0.000 0.000 0.302 132 V C 0.100 176.278 176.094 0.139 0.000 1.035 132 V CA -0.745 61.538 62.300 -0.028 0.000 0.873 132 V CB 1.550 33.394 31.823 0.035 0.000 0.992 132 V HN 0.727 nan 8.190 nan 0.000 0.428 133 V N 1.887 121.959 119.914 0.264 0.000 3.302 133 V HA 0.508 4.628 4.120 0.000 0.000 0.316 133 V C 0.612 176.985 176.094 0.465 0.000 1.111 133 V CA -0.424 62.080 62.300 0.340 0.000 1.029 133 V CB 1.705 33.651 31.823 0.205 0.000 1.170 133 V HN 0.996 nan 8.190 nan 0.000 0.452 134 c N 0.816 119.629 118.600 0.354 0.000 3.798 134 c HA 0.414 4.984 4.570 0.000 0.000 0.285 134 c C 0.357 174.546 174.090 0.164 0.000 1.968 134 c CA -0.442 56.004 56.329 0.194 0.000 1.685 134 c CB -1.482 41.119 42.510 0.152 0.000 3.276 134 c HN 0.922 nan 8.230 nan 0.000 0.525 135 L N 2.323 123.678 121.223 0.219 0.000 2.927 135 L HA 0.054 4.394 4.340 0.000 0.000 0.292 135 L C -0.756 176.224 176.870 0.184 0.000 1.088 135 L CA 1.220 56.168 54.840 0.180 0.000 0.969 135 L CB -0.215 41.928 42.059 0.140 0.000 1.399 135 L HN 0.271 nan 8.230 nan 0.000 0.458 136 L N 5.422 126.701 121.223 0.095 0.000 2.278 136 L HA 0.390 4.730 4.340 0.000 0.000 0.287 136 L C 0.279 177.240 176.870 0.151 0.000 1.072 136 L CA 0.407 55.255 54.840 0.013 0.000 0.819 136 L CB 0.766 42.662 42.059 -0.272 0.000 1.176 136 L HN 0.767 nan 8.230 nan 0.000 0.435 137 N N 2.623 121.444 118.700 0.202 0.000 2.392 137 N HA 0.372 5.112 4.740 0.000 0.000 0.283 137 N C -0.964 174.709 175.510 0.272 0.000 1.003 137 N CA -0.436 52.759 53.050 0.241 0.000 0.892 137 N CB 0.618 39.228 38.487 0.206 0.000 1.193 137 N HN 0.442 nan 8.380 nan 0.000 0.487 138 N N 1.617 120.483 118.700 0.278 0.000 2.525 138 N HA -0.198 4.542 4.740 0.000 0.000 0.283 138 N C -1.730 173.952 175.510 0.286 0.000 1.259 138 N CA 1.161 54.331 53.050 0.199 0.000 0.689 138 N CB -1.213 37.346 38.487 0.120 0.000 0.899 138 N HN 0.495 nan 8.380 nan 0.000 0.541 139 F N -0.641 119.348 119.950 0.065 0.000 2.643 139 F HA 0.840 5.367 4.527 0.000 0.000 0.314 139 F C -1.104 174.837 175.800 0.235 0.000 1.096 139 F CA -1.426 56.615 58.000 0.068 0.000 0.953 139 F CB 1.425 40.319 39.000 -0.176 0.000 1.345 139 F HN 0.091 nan 8.300 nan 0.000 0.468 140 Y N 1.798 122.231 120.300 0.221 0.000 2.482 140 Y HA 0.649 5.199 4.550 0.000 0.000 0.334 140 Y C -3.038 173.129 175.900 0.446 0.000 1.091 140 Y CA -2.051 56.170 58.100 0.202 0.000 1.027 140 Y CB 2.707 41.194 38.460 0.046 0.000 1.306 140 Y HN 0.491 nan 8.280 nan 0.000 0.446 141 P HA 0.379 nan 4.420 nan 0.000 0.312 141 P C 0.161 177.418 177.300 -0.072 0.000 1.308 141 P CA -0.233 62.487 63.100 -0.633 0.000 0.743 141 P CB 1.016 32.334 31.700 -0.637 0.000 1.364 142 R N -0.814 119.533 120.500 -0.254 0.000 2.115 142 R HA -0.059 4.281 4.340 0.000 0.000 0.230 142 R C 0.077 176.382 176.300 0.008 0.000 1.111 142 R CA 0.931 56.799 56.100 -0.386 0.000 0.976 142 R CB -0.465 29.385 30.300 -0.749 0.000 0.870 142 R HN 0.483 nan 8.270 nan 0.000 0.445 143 E N 0.305 120.527 120.200 0.037 0.000 2.491 143 E HA 0.092 4.442 4.350 0.000 0.000 0.250 143 E C -1.141 175.586 176.600 0.212 0.000 1.061 143 E CA 0.517 56.968 56.400 0.086 0.000 0.942 143 E CB 1.023 30.744 29.700 0.036 0.000 0.957 143 E HN 0.291 nan 8.360 nan 0.000 0.480 144 A N 4.032 126.947 122.820 0.158 0.000 2.491 144 A HA 0.410 4.730 4.320 0.000 0.000 0.293 144 A C -0.753 176.867 177.584 0.061 0.000 1.047 144 A CA -0.902 51.216 52.037 0.135 0.000 0.735 144 A CB 1.010 20.062 19.000 0.087 0.000 1.281 144 A HN 0.410 nan 8.150 nan 0.000 0.398 145 K N 1.010 121.436 120.400 0.043 0.000 2.234 145 K HA 0.625 4.945 4.320 0.000 0.000 0.282 145 K C -1.029 175.578 176.600 0.012 0.000 1.039 145 K CA -0.229 56.076 56.287 0.029 0.000 0.928 145 K CB 1.607 34.123 32.500 0.026 0.000 1.039 145 K HN 0.420 nan 8.250 nan 0.000 0.470 146 V N 3.906 123.838 119.914 0.030 0.000 2.623 146 V HA 0.251 4.371 4.120 0.000 0.000 0.304 146 V C -1.598 174.548 176.094 0.087 0.000 1.054 146 V CA -0.840 61.480 62.300 0.034 0.000 0.882 146 V CB 1.914 33.767 31.823 0.051 0.000 1.002 146 V HN 0.776 nan 8.190 nan 0.000 0.424 147 Q N 3.627 123.469 119.800 0.070 0.000 2.263 147 Q HA 0.532 4.872 4.340 0.000 0.000 0.266 147 Q C -1.445 174.637 176.000 0.137 0.000 1.002 147 Q CA -0.475 55.408 55.803 0.133 0.000 0.790 147 Q CB 1.326 30.115 28.738 0.084 0.000 1.272 147 Q HN 0.561 nan 8.270 nan 0.000 0.435 148 W N 2.717 124.032 121.300 0.024 0.000 2.184 148 W HA 0.439 5.099 4.660 0.000 0.000 0.338 148 W C 0.217 176.760 176.519 0.040 0.000 1.257 148 W CA -0.065 57.303 57.345 0.039 0.000 1.243 148 W CB 0.992 30.478 29.460 0.043 0.000 1.122 148 W HN 0.548 nan 8.180 nan 0.000 0.585 149 K N 1.173 121.721 120.400 0.247 0.000 2.637 149 K HA 0.508 4.828 4.320 0.000 0.000 0.248 149 K C -1.606 175.106 176.600 0.188 0.000 0.971 149 K CA -0.798 55.589 56.287 0.167 0.000 0.858 149 K CB 0.867 33.412 32.500 0.075 0.000 1.170 149 K HN 0.167 nan 8.250 nan 0.000 0.443 150 V N 4.423 124.446 119.914 0.182 0.000 2.427 150 V HA -0.016 4.104 4.120 0.000 0.000 0.268 150 V C 0.837 176.941 176.094 0.016 0.000 1.046 150 V CA 0.362 62.751 62.300 0.149 0.000 0.970 150 V CB 0.239 32.128 31.823 0.110 0.000 1.001 150 V HN 0.998 nan 8.190 nan 0.000 0.476 151 D N 3.624 124.016 120.400 -0.014 0.000 4.590 151 D HA -0.317 4.323 4.640 0.000 0.000 0.236 151 D C 1.216 177.517 176.300 0.001 0.000 0.534 151 D CA 2.744 56.731 54.000 -0.021 0.000 1.368 151 D CB -0.345 40.465 40.800 0.015 0.000 0.860 151 D HN 0.721 nan 8.370 nan 0.000 0.382 152 N N 0.562 119.270 118.700 0.014 0.000 2.513 152 N HA 0.333 5.073 4.740 0.000 0.000 0.196 152 N C 0.174 175.697 175.510 0.020 0.000 1.041 152 N CA 0.872 53.931 53.050 0.015 0.000 0.916 152 N CB 0.202 38.700 38.487 0.019 0.000 1.172 152 N HN 0.381 nan 8.380 nan 0.000 0.444 153 A N 0.518 123.352 122.820 0.024 0.000 2.286 153 A HA 0.515 4.835 4.320 0.000 0.000 0.286 153 A C -0.303 177.308 177.584 0.045 0.000 1.097 153 A CA -0.404 51.650 52.037 0.029 0.000 0.821 153 A CB 0.201 19.215 19.000 0.024 0.000 1.076 153 A HN 0.147 nan 8.150 nan 0.000 0.490 154 L N 0.580 121.833 121.223 0.050 0.000 2.479 154 L HA 0.335 4.675 4.340 0.000 0.000 0.248 154 L C 0.661 177.579 176.870 0.079 0.000 1.205 154 L CA 0.571 55.455 54.840 0.073 0.000 0.817 154 L CB 0.432 42.528 42.059 0.060 0.000 1.162 154 L HN 0.675 nan 8.230 nan 0.000 0.486 155 Q N -0.042 119.822 119.800 0.108 0.000 2.421 155 Q HA 0.628 4.969 4.340 0.000 0.000 0.280 155 Q C -1.390 174.657 176.000 0.078 0.000 1.085 155 Q CA -0.595 55.260 55.803 0.087 0.000 0.807 155 Q CB 2.312 31.108 28.738 0.097 0.000 1.405 155 Q HN 0.607 nan 8.270 nan 0.000 0.419 156 S N -1.369 114.357 115.700 0.043 0.000 2.649 156 S HA 0.653 5.123 4.470 0.000 0.000 0.274 156 S C 0.108 174.713 174.600 0.008 0.000 1.176 156 S CA 0.298 58.518 58.200 0.032 0.000 0.988 156 S CB 1.154 64.375 63.200 0.034 0.000 1.071 156 S HN 1.013 nan 8.310 nan 0.000 0.478 157 G N 3.284 112.081 108.800 -0.005 0.000 2.145 157 G HA2 -0.171 3.789 3.960 0.000 0.000 0.145 157 G HA3 -0.171 3.789 3.960 0.000 0.000 0.145 157 G C 0.294 175.169 174.900 -0.041 0.000 1.017 157 G CA 0.183 45.273 45.100 -0.017 0.000 0.682 157 G HN 1.296 nan 8.290 nan 0.000 0.504 158 N N -1.119 117.538 118.700 -0.071 0.000 2.113 158 N HA 0.188 4.928 4.740 0.000 0.000 0.223 158 N C 0.027 175.439 175.510 -0.164 0.000 1.310 158 N CA 0.607 53.590 53.050 -0.112 0.000 0.896 158 N CB 0.726 39.138 38.487 -0.126 0.000 1.097 158 N HN 0.160 nan 8.380 nan 0.000 0.507 159 S N 0.511 116.117 115.700 -0.157 0.000 2.549 159 S HA 0.478 4.948 4.470 0.000 0.000 0.297 159 S C -0.868 173.691 174.600 -0.068 0.000 1.115 159 S CA -0.447 57.650 58.200 -0.171 0.000 1.059 159 S CB 1.964 65.032 63.200 -0.219 0.000 1.046 159 S HN 0.234 nan 8.310 nan 0.000 0.506 160 Q N 1.460 121.230 119.800 -0.051 0.000 2.356 160 Q HA 0.382 4.722 4.340 0.000 0.000 0.270 160 Q C -1.050 174.959 176.000 0.015 0.000 1.058 160 Q CA -0.639 55.155 55.803 -0.015 0.000 0.802 160 Q CB 2.318 31.041 28.738 -0.025 0.000 1.303 160 Q HN 0.575 nan 8.270 nan 0.000 0.444 161 E N 0.793 121.011 120.200 0.031 0.000 2.349 161 E HA 0.427 4.777 4.350 0.000 0.000 0.265 161 E C -0.816 175.806 176.600 0.037 0.000 1.064 161 E CA -0.292 56.138 56.400 0.050 0.000 0.886 161 E CB 1.475 31.208 29.700 0.055 0.000 1.036 161 E HN 0.287 nan 8.360 nan 0.000 0.413 162 S N 1.616 117.345 115.700 0.049 0.000 2.668 162 S HA 0.390 4.860 4.470 0.000 0.000 0.277 162 S C -1.409 173.226 174.600 0.059 0.000 1.170 162 S CA -0.693 57.531 58.200 0.039 0.000 0.994 162 S CB 0.912 64.129 63.200 0.027 0.000 1.051 162 S HN 0.214 nan 8.310 nan 0.000 0.484 163 V N 4.504 124.448 119.914 0.050 0.000 2.604 163 V HA 0.551 4.671 4.120 0.000 0.000 0.305 163 V C 0.637 176.771 176.094 0.067 0.000 1.043 163 V CA -0.803 61.537 62.300 0.067 0.000 0.888 163 V CB 1.920 33.753 31.823 0.017 0.000 0.995 163 V HN 0.993 nan 8.190 nan 0.000 0.429 164 T N 1.468 116.079 114.554 0.096 0.000 2.802 164 T HA 0.277 4.627 4.350 0.000 0.000 0.305 164 T C 0.048 174.824 174.700 0.128 0.000 1.053 164 T CA -0.647 61.506 62.100 0.088 0.000 1.058 164 T CB 0.689 69.601 68.868 0.072 0.000 0.988 164 T HN 0.616 nan 8.240 nan 0.000 0.539 165 E N 0.764 121.020 120.200 0.092 0.000 2.392 165 E HA 0.080 4.430 4.350 0.000 0.000 0.259 165 E C 0.261 176.906 176.600 0.075 0.000 1.108 165 E CA -0.365 56.099 56.400 0.106 0.000 0.916 165 E CB 0.513 30.249 29.700 0.061 0.000 0.989 165 E HN 0.696 nan 8.360 nan 0.000 0.432 166 Q N 1.839 121.664 119.800 0.042 0.000 2.304 166 Q HA -0.134 4.206 4.340 0.000 0.000 0.315 166 Q C -0.166 175.748 176.000 -0.142 0.000 1.075 166 Q CA 0.607 56.300 55.803 -0.183 0.000 0.988 166 Q CB 0.375 28.993 28.738 -0.200 0.000 1.146 166 Q HN 0.306 nan 8.270 nan 0.000 0.383 167 D N 2.255 122.544 120.400 -0.184 0.000 2.455 167 D HA -0.057 4.583 4.640 0.000 0.000 0.241 167 D C -0.018 176.214 176.300 -0.113 0.000 1.138 167 D CA 0.265 54.194 54.000 -0.119 0.000 0.877 167 D CB 1.167 41.898 40.800 -0.115 0.000 1.187 167 D HN 0.675 nan 8.370 nan 0.000 0.451 168 S N 2.839 118.497 115.700 -0.070 0.000 2.402 168 S HA -0.093 4.377 4.470 0.000 0.000 0.229 168 S C 1.521 176.085 174.600 -0.060 0.000 1.021 168 S CA 0.684 58.852 58.200 -0.055 0.000 0.974 168 S CB 0.230 63.415 63.200 -0.026 0.000 0.800 168 S HN 0.458 nan 8.310 nan 0.000 0.484 169 K N 0.803 121.166 120.400 -0.061 0.000 2.159 169 K HA 0.004 4.324 4.320 0.000 0.000 0.210 169 K C 0.958 177.510 176.600 -0.080 0.000 1.026 169 K CA 1.474 57.727 56.287 -0.056 0.000 0.959 169 K CB -0.217 32.260 32.500 -0.038 0.000 0.890 169 K HN 0.391 nan 8.250 nan 0.000 0.459 170 D N -0.648 119.700 120.400 -0.085 0.000 2.328 170 D HA 0.067 4.707 4.640 0.000 0.000 0.221 170 D C -0.255 175.950 176.300 -0.159 0.000 1.072 170 D CA -0.001 53.939 54.000 -0.101 0.000 0.850 170 D CB 0.527 41.287 40.800 -0.065 0.000 0.922 170 D HN -0.058 nan 8.370 nan 0.000 0.516 171 S N -0.477 115.107 115.700 -0.193 0.000 3.614 171 S HA -0.190 4.280 4.470 0.000 0.000 0.360 171 S C 0.364 174.751 174.600 -0.356 0.000 1.023 171 S CA 1.010 59.037 58.200 -0.287 0.000 1.114 171 S CB -2.124 60.881 63.200 -0.324 0.000 0.907 171 S HN 0.816 nan 8.310 nan 0.000 0.470 172 T N -1.883 112.484 114.554 -0.312 0.000 2.927 172 T HA 0.811 5.161 4.350 0.000 0.000 0.286 172 T C -0.040 174.356 174.700 -0.508 0.000 1.040 172 T CA -0.839 61.048 62.100 -0.355 0.000 1.010 172 T CB 1.175 69.963 68.868 -0.134 0.000 1.177 172 T HN 0.167 nan 8.240 nan 0.000 0.546 173 Y N -0.576 119.538 120.300 -0.310 0.000 2.679 173 Y HA 0.734 5.284 4.550 0.000 0.000 0.331 173 Y C 0.747 176.518 175.900 -0.216 0.000 1.183 173 Y CA -0.902 56.981 58.100 -0.362 0.000 1.290 173 Y CB 1.623 39.711 38.460 -0.621 0.000 1.489 173 Y HN 0.731 nan 8.280 nan 0.000 0.583 174 S N 0.347 116.165 115.700 0.196 0.000 2.543 174 S HA 0.510 4.980 4.470 0.000 0.000 0.274 174 S C -1.761 173.068 174.600 0.382 0.000 1.149 174 S CA -0.695 57.743 58.200 0.396 0.000 0.866 174 S CB 1.680 65.004 63.200 0.206 0.000 1.111 174 S HN 0.502 nan 8.310 nan 0.000 0.457 175 L N 2.070 123.520 121.223 0.377 0.000 2.279 175 L HA 0.902 5.242 4.340 0.000 0.000 0.262 175 L C -0.896 176.055 176.870 0.135 0.000 1.019 175 L CA -0.295 54.677 54.840 0.220 0.000 0.823 175 L CB 2.048 44.222 42.059 0.191 0.000 1.358 175 L HN 0.816 nan 8.230 nan 0.000 0.432 176 S N 0.060 115.827 115.700 0.112 0.000 2.609 176 S HA 0.244 4.714 4.470 0.000 0.000 0.250 176 S C -0.753 173.923 174.600 0.126 0.000 1.112 176 S CA -0.543 57.723 58.200 0.111 0.000 1.102 176 S CB 1.161 64.402 63.200 0.069 0.000 1.124 176 S HN 0.428 nan 8.310 nan 0.000 0.460 177 S N 3.375 119.197 115.700 0.203 0.000 3.072 177 S HA 0.309 4.779 4.470 0.000 0.000 0.306 177 S C 0.208 174.932 174.600 0.207 0.000 1.207 177 S CA -0.316 58.032 58.200 0.247 0.000 1.008 177 S CB -0.467 63.001 63.200 0.447 0.000 1.390 177 S HN 0.752 nan 8.310 nan 0.000 0.523 178 T N 5.256 119.837 114.554 0.044 0.000 2.751 178 T HA 0.143 4.493 4.350 0.000 0.000 0.290 178 T C 0.055 174.611 174.700 -0.240 0.000 0.919 178 T CA -0.140 61.927 62.100 -0.056 0.000 1.136 178 T CB -0.074 68.762 68.868 -0.054 0.000 0.875 178 T HN 0.525 nan 8.240 nan 0.000 0.532 179 L N 4.688 125.629 121.223 -0.470 0.000 2.265 179 L HA 0.467 4.807 4.340 0.000 0.000 0.288 179 L C -0.191 176.417 176.870 -0.436 0.000 1.058 179 L CA 0.027 54.433 54.840 -0.723 0.000 0.809 179 L CB 0.740 41.856 42.059 -1.570 0.000 1.179 179 L HN 0.500 nan 8.230 nan 0.000 0.429 180 T N 6.127 120.490 114.554 -0.317 0.000 2.807 180 T HA 0.716 5.066 4.350 0.000 0.000 0.279 180 T C -0.528 174.067 174.700 -0.174 0.000 0.993 180 T CA -0.380 61.591 62.100 -0.216 0.000 0.970 180 T CB 1.479 70.253 68.868 -0.158 0.000 0.950 180 T HN 0.521 nan 8.240 nan 0.000 0.441 181 L N 1.473 122.612 121.223 -0.141 0.000 2.630 181 L HA 0.590 4.930 4.340 0.000 0.000 0.258 181 L C -0.085 176.756 176.870 -0.047 0.000 1.072 181 L CA -0.950 53.845 54.840 -0.076 0.000 0.885 181 L CB 2.269 44.302 42.059 -0.043 0.000 1.502 181 L HN 0.761 nan 8.230 nan 0.000 0.406 182 S N -0.313 115.388 115.700 0.002 0.000 2.601 182 S HA 0.202 4.672 4.470 0.000 0.000 0.271 182 S C 0.692 175.331 174.600 0.065 0.000 1.305 182 S CA -0.443 57.767 58.200 0.016 0.000 1.022 182 S CB 1.391 64.608 63.200 0.028 0.000 0.940 182 S HN 0.696 nan 8.310 nan 0.000 0.525 183 K N 1.184 121.612 120.400 0.047 0.000 2.097 183 K HA -0.115 4.205 4.320 0.000 0.000 0.206 183 K C 2.058 178.755 176.600 0.161 0.000 1.049 183 K CA 1.429 57.775 56.287 0.099 0.000 0.933 183 K CB -0.947 31.579 32.500 0.045 0.000 0.717 183 K HN 0.816 nan 8.250 nan 0.000 0.442 184 A N 1.417 124.303 122.820 0.109 0.000 1.972 184 A HA -0.147 4.173 4.320 0.000 0.000 0.219 184 A C 1.609 179.272 177.584 0.131 0.000 1.169 184 A CA 1.737 53.835 52.037 0.102 0.000 0.635 184 A CB -0.250 18.791 19.000 0.068 0.000 0.810 184 A HN 0.395 nan 8.150 nan 0.000 0.446 185 D N -2.613 117.880 120.400 0.156 0.000 2.349 185 D HA 0.011 4.651 4.640 0.000 0.000 0.215 185 D C 1.202 177.680 176.300 0.296 0.000 1.016 185 D CA 0.442 54.560 54.000 0.197 0.000 0.870 185 D CB 0.075 40.968 40.800 0.156 0.000 0.917 185 D HN 0.588 nan 8.370 nan 0.000 0.524 186 Y N 1.594 121.987 120.300 0.155 0.000 2.231 186 Y HA 0.021 4.571 4.550 0.000 0.000 0.294 186 Y C 1.502 177.537 175.900 0.225 0.000 1.120 186 Y CA 0.914 59.144 58.100 0.216 0.000 1.141 186 Y CB 0.309 38.852 38.460 0.138 0.000 1.022 186 Y HN -0.225 nan 8.280 nan 0.000 0.523 187 E N 0.558 120.884 120.200 0.209 0.000 2.424 187 E HA 0.005 4.355 4.350 0.000 0.000 0.237 187 E C 0.560 177.175 176.600 0.025 0.000 1.381 187 E CA 0.128 56.581 56.400 0.087 0.000 1.587 187 E CB -0.115 29.652 29.700 0.112 0.000 1.398 187 E HN 0.185 nan 8.360 nan 0.000 0.439 188 K N -0.300 120.108 120.400 0.013 0.000 2.589 188 K HA 0.139 4.459 4.320 0.000 0.000 0.218 188 K C -0.475 175.926 176.600 -0.332 0.000 1.468 188 K CA -0.010 56.221 56.287 -0.093 0.000 1.002 188 K CB 0.988 33.487 32.500 -0.001 0.000 1.200 188 K HN 0.185 nan 8.250 nan 0.000 0.614 189 H N 0.094 119.102 119.070 -0.103 0.000 2.806 189 H HA 0.233 4.789 4.556 0.000 0.000 0.367 189 H C 0.340 175.425 175.328 -0.406 0.000 1.136 189 H CA -0.379 55.542 56.048 -0.212 0.000 1.178 189 H CB 3.158 32.815 29.762 -0.174 0.000 1.718 189 H HN -0.196 nan 8.280 nan 0.000 0.540 190 K N 1.349 121.581 120.400 -0.279 0.000 1.992 190 K HA 0.108 4.428 4.320 0.000 0.000 0.210 190 K C -0.002 176.296 176.600 -0.504 0.000 1.036 190 K CA 0.723 56.811 56.287 -0.332 0.000 0.946 190 K CB 0.363 32.730 32.500 -0.220 0.000 0.742 190 K HN 0.217 nan 8.250 nan 0.000 0.442 191 V N 2.117 121.758 119.914 -0.455 0.000 2.409 191 V HA 0.286 4.406 4.120 0.000 0.000 0.291 191 V C -1.070 174.820 176.094 -0.339 0.000 1.020 191 V CA -0.884 61.179 62.300 -0.395 0.000 0.848 191 V CB 0.834 32.525 31.823 -0.219 0.000 0.990 191 V HN 0.165 nan 8.190 nan 0.000 0.430 192 Y N 2.450 122.816 120.300 0.111 0.000 2.419 192 Y HA 0.837 5.387 4.550 0.000 0.000 0.328 192 Y C 0.443 176.467 175.900 0.205 0.000 1.162 192 Y CA -0.600 57.654 58.100 0.256 0.000 1.174 192 Y CB 1.956 40.708 38.460 0.486 0.000 1.228 192 Y HN 0.813 nan 8.280 nan 0.000 0.473 193 A N 0.725 123.691 122.820 0.243 0.000 2.573 193 A HA 0.559 4.879 4.320 0.000 0.000 0.299 193 A C -1.059 176.358 177.584 -0.279 0.000 1.060 193 A CA -1.004 51.013 52.037 -0.035 0.000 0.736 193 A CB -0.146 18.847 19.000 -0.013 0.000 1.280 193 A HN 1.026 nan 8.150 nan 0.000 0.401 194 c N 0.490 118.727 118.600 -0.605 0.000 2.365 194 c HA 0.910 5.480 4.570 0.000 0.000 0.349 194 c C -0.144 173.730 174.090 -0.360 0.000 1.191 194 c CA -0.693 55.201 56.329 -0.725 0.000 2.114 194 c CB 0.926 42.638 42.510 -1.330 0.000 2.367 194 c HN 0.822 nan 8.230 nan 0.000 0.530 195 E N 0.837 120.886 120.200 -0.251 0.000 2.183 195 E HA 0.549 4.899 4.350 0.000 0.000 0.271 195 E C -1.271 175.255 176.600 -0.125 0.000 0.919 195 E CA -0.486 55.826 56.400 -0.147 0.000 0.781 195 E CB 2.333 31.980 29.700 -0.088 0.000 1.140 195 E HN 0.607 nan 8.360 nan 0.000 0.402 196 V N 3.032 122.883 119.914 -0.106 0.000 2.326 196 V HA 0.203 4.323 4.120 0.000 0.000 0.281 196 V C -0.162 175.901 176.094 -0.052 0.000 1.015 196 V CA -0.568 61.672 62.300 -0.100 0.000 0.823 196 V CB 1.523 33.264 31.823 -0.137 0.000 1.009 196 V HN 0.638 nan 8.190 nan 0.000 0.436 197 T N 4.407 118.946 114.554 -0.025 0.000 2.767 197 T HA 0.523 4.873 4.350 0.000 0.000 0.288 197 T C -0.714 174.035 174.700 0.082 0.000 0.963 197 T CA -0.111 61.999 62.100 0.017 0.000 1.019 197 T CB 0.469 69.345 68.868 0.014 0.000 0.923 197 T HN 0.757 nan 8.240 nan 0.000 0.468 198 H N 1.552 120.602 119.070 -0.034 0.000 2.947 198 H HA 0.258 4.814 4.556 0.000 0.000 0.354 198 H C 0.759 176.101 175.328 0.025 0.000 1.085 198 H CA -0.637 55.407 56.048 -0.006 0.000 1.253 198 H CB 1.502 31.247 29.762 -0.028 0.000 1.757 198 H HN 0.467 nan 8.280 nan 0.000 0.523 199 Q N 2.832 122.375 119.800 -0.427 0.000 2.344 199 Q HA -0.141 4.199 4.340 0.000 0.000 0.212 199 Q C 1.064 176.867 176.000 -0.327 0.000 0.991 199 Q CA 2.050 57.648 55.803 -0.342 0.000 0.897 199 Q CB -0.054 28.510 28.738 -0.291 0.000 0.915 199 Q HN 0.946 nan 8.270 nan 0.000 0.438 200 G N -0.122 108.370 108.800 -0.514 0.000 2.510 200 G HA2 0.082 4.042 3.960 0.000 0.000 0.212 200 G HA3 0.082 4.042 3.960 0.000 0.000 0.212 200 G C 0.661 175.586 174.900 0.040 0.000 1.151 200 G CA -0.362 44.686 45.100 -0.088 0.000 0.817 200 G HN 0.201 nan 8.290 nan 0.000 0.534 201 L N 1.163 122.436 121.223 0.084 0.000 2.456 201 L HA 0.179 4.519 4.340 0.000 0.000 0.272 201 L C 1.771 178.654 176.870 0.021 0.000 1.189 201 L CA -0.384 54.496 54.840 0.067 0.000 0.846 201 L CB 1.611 43.716 42.059 0.077 0.000 1.111 201 L HN 0.074 nan 8.230 nan 0.000 0.475 202 S N -0.097 115.613 115.700 0.016 0.000 2.439 202 S HA 0.085 4.555 4.470 0.000 0.000 0.224 202 S C 0.377 174.978 174.600 0.001 0.000 1.029 202 S CA 0.185 58.388 58.200 0.005 0.000 0.946 202 S CB 0.276 63.479 63.200 0.005 0.000 0.797 202 S HN 0.691 nan 8.310 nan 0.000 0.504 203 S N 2.526 118.226 115.700 0.001 0.000 2.532 203 S HA 0.452 4.922 4.470 0.000 0.000 0.299 203 S C -2.953 171.642 174.600 -0.008 0.000 1.105 203 S CA -1.169 57.028 58.200 -0.006 0.000 1.018 203 S CB 1.807 65.000 63.200 -0.011 0.000 1.021 203 S HN 0.136 nan 8.310 nan 0.000 0.483 204 P HA 0.103 nan 4.420 nan 0.000 0.263 204 P C -0.162 177.115 177.300 -0.038 0.000 1.247 204 P CA -0.036 63.050 63.100 -0.024 0.000 0.876 204 P CB -0.258 31.428 31.700 -0.023 0.000 0.928 205 V N 2.763 122.649 119.914 -0.047 0.000 3.295 205 V HA 0.628 4.748 4.120 0.000 0.000 0.308 205 V C 0.666 176.713 176.094 -0.079 0.000 1.068 205 V CA -0.372 61.893 62.300 -0.057 0.000 1.062 205 V CB 1.014 32.803 31.823 -0.057 0.000 1.162 205 V HN 0.442 nan 8.190 nan 0.000 0.456 206 T N 1.188 115.695 114.554 -0.079 0.000 2.909 206 T HA 0.543 4.893 4.350 0.000 0.000 0.299 206 T C -0.860 173.787 174.700 -0.090 0.000 1.073 206 T CA -0.876 61.169 62.100 -0.093 0.000 0.999 206 T CB 1.786 70.607 68.868 -0.078 0.000 1.098 206 T HN 0.639 nan 8.240 nan 0.000 0.477 207 K N 2.045 122.388 120.400 -0.095 0.000 2.397 207 K HA 0.563 4.883 4.320 0.000 0.000 0.253 207 K C -0.281 176.297 176.600 -0.036 0.000 0.932 207 K CA -0.670 55.565 56.287 -0.087 0.000 0.795 207 K CB 2.253 34.676 32.500 -0.128 0.000 1.159 207 K HN 0.819 nan 8.250 nan 0.000 0.424 208 S N 2.089 117.780 115.700 -0.016 0.000 2.616 208 S HA 0.712 5.182 4.470 0.000 0.000 0.277 208 S C -0.341 174.341 174.600 0.137 0.000 1.234 208 S CA -0.669 57.553 58.200 0.037 0.000 1.028 208 S CB 0.614 63.810 63.200 -0.008 0.000 0.988 208 S HN 0.546 nan 8.310 nan 0.000 0.522 209 F N 0.853 120.804 119.950 0.001 0.000 2.615 209 F HA 0.561 5.088 4.527 0.000 0.000 0.312 209 F C -1.551 174.277 175.800 0.047 0.000 1.119 209 F CA -0.830 57.189 58.000 0.030 0.000 0.979 209 F CB 1.388 40.430 39.000 0.069 0.000 1.266 209 F HN 0.669 nan 8.300 nan 0.000 0.444 210 N N 4.709 123.070 118.700 -0.565 0.000 2.372 210 N HA 0.286 5.026 4.740 0.000 0.000 0.285 210 N C 0.307 175.449 175.510 -0.614 0.000 1.008 210 N CA -0.467 52.225 53.050 -0.596 0.000 0.880 210 N CB 2.277 40.616 38.487 -0.247 0.000 1.239 210 N HN 0.880 nan 8.380 nan 0.000 0.484 211 R N 2.136 122.286 120.500 -0.583 0.000 2.193 211 R HA 0.008 4.348 4.340 0.000 0.000 0.213 211 R C 1.529 177.770 176.300 -0.098 0.000 1.055 211 R CA 0.826 56.781 56.100 -0.242 0.000 0.995 211 R CB -0.105 30.068 30.300 -0.212 0.000 0.893 211 R HN 0.684 nan 8.270 nan 0.000 0.459 212 G N -0.148 108.572 108.800 -0.132 0.000 2.421 212 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 212 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 212 G C 0.446 175.327 174.900 -0.032 0.000 1.143 212 G CA 0.258 45.314 45.100 -0.074 0.000 0.784 212 G HN 0.232 nan 8.290 nan 0.000 0.541 213 E N -0.843 119.341 120.200 -0.027 0.000 3.626 213 E HA 0.477 4.827 4.350 0.000 0.000 0.245 213 E C -1.106 175.517 176.600 0.038 0.000 1.236 213 E CA -0.413 55.990 56.400 0.006 0.000 1.072 213 E CB 0.262 29.959 29.700 -0.006 0.000 1.309 213 E HN 0.114 nan 8.360 nan 0.000 0.400 214 C N 0.000 119.346 119.300 0.076 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.094 59.018 0.127 0.000 1.963 214 C CB 0.000 27.866 27.740 0.210 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568