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 2jix_1_F DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LVKPSETLSL TcTVSGASIS SYYWSWIRQP PGKGLEWIGY DATA SEQUENCE IGGEGSTNYN PSLKSRVTIS VDTSKNQFSL KLRSVTAADT AVYYcARERL DATA SEQUENCE GIGDYWGQGT LVTVSSASTK GPSVFPLAPS SKSTSGGTAA LGcLVKDYFP DATA SEQUENCE EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS LSSVVTVPSS SLGTQTYIcN DATA SEQUENCE VNHKPSNTKV DKKVEPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.970 176.000 -0.050 0.000 1.003 1 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 1 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 2 V N 3.140 122.962 119.914 -0.153 0.000 2.447 2 V HA 0.521 4.641 4.120 -0.000 0.000 0.292 2 V C -0.775 174.939 176.094 -0.633 0.000 1.021 2 V CA -0.506 61.621 62.300 -0.287 0.000 0.850 2 V CB 1.716 33.368 31.823 -0.285 0.000 1.005 2 V HN 0.695 nan 8.190 nan 0.000 0.426 3 Q N 4.143 123.722 119.800 -0.369 0.000 2.379 3 Q HA 0.813 5.153 4.340 -0.000 0.000 0.278 3 Q C -1.784 174.223 176.000 0.011 0.000 1.068 3 Q CA -0.766 54.877 55.803 -0.267 0.000 0.816 3 Q CB 3.385 32.079 28.738 -0.073 0.000 1.387 3 Q HN 0.641 nan 8.270 nan 0.000 0.413 4 L N 1.587 122.947 121.223 0.229 0.000 2.482 4 L HA 0.536 4.876 4.340 -0.000 0.000 0.263 4 L C -1.174 175.817 176.870 0.202 0.000 0.957 4 L CA -0.555 54.424 54.840 0.230 0.000 0.836 4 L CB 2.583 44.851 42.059 0.348 0.000 1.324 4 L HN 0.548 nan 8.230 nan 0.000 0.406 5 Q N 1.829 121.686 119.800 0.095 0.000 2.289 5 Q HA 0.406 4.746 4.340 -0.000 0.000 0.270 5 Q C -1.565 174.461 176.000 0.044 0.000 1.038 5 Q CA -0.666 55.188 55.803 0.084 0.000 0.812 5 Q CB 2.801 31.581 28.738 0.069 0.000 1.300 5 Q HN 0.582 nan 8.270 nan 0.000 0.427 6 E N 1.177 121.421 120.200 0.072 0.000 2.227 6 E HA 0.394 4.744 4.350 -0.000 0.000 0.282 6 E C -0.924 175.695 176.600 0.030 0.000 1.015 6 E CA -0.392 56.053 56.400 0.076 0.000 0.823 6 E CB 1.727 31.512 29.700 0.142 0.000 1.081 6 E HN 0.386 nan 8.360 nan 0.000 0.396 7 S N 1.104 116.806 115.700 0.003 0.000 2.617 7 S HA 0.537 5.007 4.470 -0.000 0.000 0.283 7 S C 0.388 174.962 174.600 -0.042 0.000 1.189 7 S CA -0.380 57.807 58.200 -0.021 0.000 1.036 7 S CB 1.525 64.707 63.200 -0.030 0.000 1.014 7 S HN 0.838 nan 8.310 nan 0.000 0.522 8 G N 3.191 111.966 108.800 -0.042 0.000 2.352 8 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.283 8 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.283 8 G C -2.152 172.708 174.900 -0.066 0.000 0.946 8 G CA -0.653 44.414 45.100 -0.054 0.000 1.317 8 G HN 0.513 nan 8.290 nan 0.000 0.478 9 P HA 0.576 nan 4.420 nan 0.000 0.335 9 P C 1.488 178.753 177.300 -0.058 0.000 1.379 9 P CA 0.933 64.000 63.100 -0.055 0.000 0.794 9 P CB -0.097 31.587 31.700 -0.028 0.000 1.849 10 G N -1.757 107.018 108.800 -0.041 0.000 2.443 10 G HA2 0.024 3.983 3.960 -0.000 0.000 0.209 10 G HA3 0.024 3.983 3.960 -0.000 0.000 0.209 10 G C -1.713 173.174 174.900 -0.022 0.000 1.176 10 G CA -0.159 44.922 45.100 -0.032 0.000 1.074 10 G HN 0.688 nan 8.290 nan 0.000 0.577 11 L N -0.446 120.771 121.223 -0.010 0.000 2.341 11 L HA 0.948 5.288 4.340 -0.000 0.000 0.267 11 L C -0.418 176.454 176.870 0.003 0.000 1.009 11 L CA -0.843 54.008 54.840 0.019 0.000 0.819 11 L CB 2.060 44.163 42.059 0.073 0.000 1.323 11 L HN 1.485 nan 8.230 nan 0.000 0.425 12 V N 3.722 123.644 119.914 0.014 0.000 2.808 12 V HA 0.567 4.686 4.120 -0.000 0.000 0.308 12 V C -1.331 174.774 176.094 0.018 0.000 1.099 12 V CA -0.664 61.634 62.300 -0.004 0.000 0.920 12 V CB 2.263 34.061 31.823 -0.042 0.000 1.014 12 V HN 0.893 nan 8.190 nan 0.000 0.425 13 K N 5.928 126.333 120.400 0.008 0.000 2.185 13 K HA 0.693 5.013 4.320 -0.000 0.000 0.269 13 K C -2.866 173.734 176.600 0.001 0.000 0.987 13 K CA -1.885 54.409 56.287 0.012 0.000 0.865 13 K CB 1.424 33.928 32.500 0.008 0.000 1.090 13 K HN 0.350 nan 8.250 nan 0.000 0.450 14 P HA -0.206 nan 4.420 nan 0.000 0.264 14 P C -0.033 177.263 177.300 -0.008 0.000 1.173 14 P CA 0.985 64.086 63.100 0.002 0.000 0.761 14 P CB 0.374 32.078 31.700 0.006 0.000 0.794 15 S N -0.663 115.030 115.700 -0.011 0.000 3.587 15 S HA -0.270 4.199 4.470 -0.000 0.000 0.337 15 S C 0.260 174.844 174.600 -0.026 0.000 1.119 15 S CA 1.389 59.578 58.200 -0.018 0.000 0.976 15 S CB -2.106 61.085 63.200 -0.015 0.000 0.922 15 S HN 0.667 nan 8.310 nan 0.000 0.503 16 E N 0.281 120.463 120.200 -0.031 0.000 2.664 16 E HA 0.687 5.037 4.350 -0.000 0.000 0.245 16 E C 0.625 177.191 176.600 -0.057 0.000 1.016 16 E CA -0.120 56.256 56.400 -0.040 0.000 0.963 16 E CB 1.525 31.203 29.700 -0.036 0.000 1.360 16 E HN 0.644 nan 8.360 nan 0.000 0.472 17 T N -1.484 113.028 114.554 -0.070 0.000 2.927 17 T HA 0.657 5.007 4.350 -0.000 0.000 0.286 17 T C -0.779 173.847 174.700 -0.124 0.000 1.040 17 T CA -0.776 61.267 62.100 -0.094 0.000 1.010 17 T CB 0.875 69.690 68.868 -0.089 0.000 1.177 17 T HN 0.200 nan 8.240 nan 0.000 0.546 18 L N 0.573 121.697 121.223 -0.165 0.000 2.381 18 L HA 0.621 4.961 4.340 -0.000 0.000 0.268 18 L C 0.414 177.152 176.870 -0.220 0.000 0.997 18 L CA -0.443 54.266 54.840 -0.218 0.000 0.818 18 L CB 2.680 44.547 42.059 -0.322 0.000 1.310 18 L HN 0.814 nan 8.230 nan 0.000 0.416 19 S N 2.205 117.780 115.700 -0.207 0.000 2.661 19 S HA 0.436 4.906 4.470 -0.000 0.000 0.245 19 S C -0.047 174.433 174.600 -0.200 0.000 1.117 19 S CA -0.427 57.666 58.200 -0.180 0.000 1.091 19 S CB -0.237 62.889 63.200 -0.123 0.000 0.887 19 S HN 0.333 nan 8.310 nan 0.000 0.491 20 L N 2.410 123.454 121.223 -0.298 0.000 2.513 20 L HA 0.242 4.582 4.340 -0.000 0.000 0.272 20 L C 0.855 177.563 176.870 -0.269 0.000 1.187 20 L CA 0.292 54.946 54.840 -0.311 0.000 0.895 20 L CB 0.576 42.342 42.059 -0.488 0.000 1.147 20 L HN 0.161 nan 8.230 nan 0.000 0.483 21 T N 2.522 117.025 114.554 -0.085 0.000 2.916 21 T HA 0.471 4.820 4.350 -0.000 0.000 0.292 21 T C -1.034 173.692 174.700 0.044 0.000 1.064 21 T CA -0.622 61.478 62.100 0.000 0.000 1.011 21 T CB 1.726 70.566 68.868 -0.046 0.000 1.152 21 T HN 0.646 nan 8.240 nan 0.000 0.510 22 c N 4.232 122.719 118.600 -0.188 0.000 2.344 22 c HA 0.667 5.237 4.570 -0.000 0.000 0.326 22 c C 0.450 174.348 174.090 -0.321 0.000 1.201 22 c CA -0.385 55.710 56.329 -0.391 0.000 1.410 22 c CB -0.680 41.169 42.510 -1.101 0.000 2.070 22 c HN 1.022 nan 8.230 nan 0.000 0.445 23 T N 3.723 118.194 114.554 -0.139 0.000 2.751 23 T HA 0.415 4.765 4.350 -0.000 0.000 0.290 23 T C -0.045 174.621 174.700 -0.056 0.000 0.919 23 T CA -0.346 61.705 62.100 -0.081 0.000 1.136 23 T CB 0.172 69.020 68.868 -0.032 0.000 0.875 23 T HN 0.537 nan 8.240 nan 0.000 0.532 24 V N 4.056 123.929 119.914 -0.068 0.000 2.427 24 V HA 0.701 4.821 4.120 -0.000 0.000 0.286 24 V C 0.296 176.383 176.094 -0.012 0.000 1.034 24 V CA -0.763 61.517 62.300 -0.033 0.000 0.893 24 V CB 1.244 32.994 31.823 -0.120 0.000 0.982 24 V HN 1.173 nan 8.190 nan 0.000 0.452 25 S N 2.202 117.910 115.700 0.013 0.000 2.572 25 S HA 0.925 5.395 4.470 -0.000 0.000 0.274 25 S C 0.031 174.641 174.600 0.016 0.000 1.150 25 S CA 0.103 58.310 58.200 0.011 0.000 0.944 25 S CB 2.031 65.233 63.200 0.003 0.000 1.071 25 S HN 1.655 nan 8.310 nan 0.000 0.479 26 G N 1.761 110.578 108.800 0.028 0.000 1.828 26 G HA2 0.394 4.354 3.960 -0.000 0.000 0.128 26 G HA3 0.394 4.354 3.960 -0.000 0.000 0.128 26 G C 0.049 174.985 174.900 0.060 0.000 2.299 26 G CA 0.237 45.357 45.100 0.034 0.000 1.389 26 G HN 1.756 nan 8.290 nan 0.000 0.437 27 A N 0.115 123.001 122.820 0.109 0.000 2.269 27 A HA 0.822 5.142 4.320 -0.000 0.000 0.319 27 A C 0.474 178.127 177.584 0.115 0.000 1.110 27 A CA 0.832 52.940 52.037 0.119 0.000 0.847 27 A CB 1.281 20.397 19.000 0.194 0.000 1.161 27 A HN 1.401 nan 8.150 nan 0.000 0.497 28 S N -0.034 115.695 115.700 0.048 0.000 2.505 28 S HA 0.214 4.683 4.470 -0.000 0.000 0.276 28 S C 1.400 176.057 174.600 0.094 0.000 1.274 28 S CA 0.031 58.251 58.200 0.034 0.000 1.053 28 S CB -0.248 62.945 63.200 -0.012 0.000 0.919 28 S HN 0.774 nan 8.310 nan 0.000 0.490 29 I N 3.015 123.655 120.570 0.117 0.000 3.010 29 I HA -0.072 4.098 4.170 -0.000 0.000 0.271 29 I C 1.642 177.904 176.117 0.242 0.000 1.293 29 I CA 0.949 62.393 61.300 0.241 0.000 1.452 29 I CB -0.370 37.430 38.000 -0.333 0.000 1.082 29 I HN 0.478 nan 8.210 nan 0.000 0.484 30 S N 1.446 117.190 115.700 0.072 0.000 2.387 30 S HA -0.184 4.286 4.470 -0.000 0.000 0.230 30 S C 1.969 176.569 174.600 -0.000 0.000 1.035 30 S CA 1.865 60.078 58.200 0.023 0.000 1.014 30 S CB -0.535 62.656 63.200 -0.014 0.000 0.836 30 S HN 0.701 nan 8.310 nan 0.000 0.466 31 S N 0.523 116.158 115.700 -0.109 0.000 2.309 31 S HA 0.136 4.606 4.470 -0.000 0.000 0.206 31 S C 0.942 175.476 174.600 -0.109 0.000 1.028 31 S CA 0.362 58.405 58.200 -0.262 0.000 0.972 31 S CB -0.564 62.163 63.200 -0.788 0.000 0.961 31 S HN 0.509 nan 8.310 nan 0.000 0.449 32 Y N -0.118 120.164 120.300 -0.029 0.000 2.188 32 Y HA 0.293 4.843 4.550 -0.000 0.000 0.360 32 Y C -0.070 175.661 175.900 -0.281 0.000 1.324 32 Y CA -0.779 57.168 58.100 -0.254 0.000 1.726 32 Y CB 0.176 38.253 38.460 -0.638 0.000 1.536 32 Y HN 0.198 nan 8.280 nan 0.000 0.628 33 Y N -0.871 119.134 120.300 -0.493 0.000 2.468 33 Y HA 0.296 4.845 4.550 -0.000 0.000 0.342 33 Y C -0.634 174.910 175.900 -0.593 0.000 1.021 33 Y CA -1.818 56.100 58.100 -0.303 0.000 1.079 33 Y CB 1.191 39.557 38.460 -0.157 0.000 1.226 33 Y HN 0.385 nan 8.280 nan 0.000 0.460 34 W N 1.675 122.908 121.300 -0.112 0.000 2.844 34 W HA 0.568 5.228 4.660 -0.000 0.000 0.340 34 W C -0.645 175.709 176.519 -0.275 0.000 1.093 34 W CA -0.890 56.210 57.345 -0.408 0.000 1.212 34 W CB 2.518 31.229 29.460 -1.248 0.000 1.422 34 W HN 0.528 nan 8.180 nan 0.000 0.515 35 S N 0.730 116.422 115.700 -0.013 0.000 2.570 35 S HA 0.715 5.185 4.470 -0.000 0.000 0.286 35 S C -1.434 173.090 174.600 -0.126 0.000 1.099 35 S CA -0.703 57.510 58.200 0.022 0.000 0.913 35 S CB 2.005 65.338 63.200 0.221 0.000 1.085 35 S HN 0.377 nan 8.310 nan 0.000 0.480 36 W N 0.479 121.793 121.300 0.024 0.000 2.647 36 W HA 0.812 5.472 4.660 -0.000 0.000 0.353 36 W C -0.460 176.000 176.519 -0.098 0.000 1.080 36 W CA -0.809 56.559 57.345 0.038 0.000 1.208 36 W CB 1.129 30.646 29.460 0.096 0.000 1.396 36 W HN 0.597 nan 8.180 nan 0.000 0.573 37 I N 1.411 122.119 120.570 0.230 0.000 2.722 37 I HA 0.384 4.554 4.170 -0.000 0.000 0.295 37 I C -0.426 175.762 176.117 0.117 0.000 1.161 37 I CA -1.192 60.180 61.300 0.121 0.000 1.032 37 I CB 2.346 40.334 38.000 -0.020 0.000 1.244 37 I HN 0.335 nan 8.210 nan 0.000 0.421 38 R N 4.101 124.587 120.500 -0.024 0.000 2.664 38 R HA 0.619 4.959 4.340 -0.000 0.000 0.286 38 R C -1.228 175.016 176.300 -0.093 0.000 0.967 38 R CA -0.537 55.364 56.100 -0.331 0.000 0.933 38 R CB 1.805 31.853 30.300 -0.420 0.000 1.146 38 R HN 0.692 nan 8.270 nan 0.000 0.468 39 Q N 4.776 124.487 119.800 -0.149 0.000 2.526 39 Q HA 0.307 4.647 4.340 -0.000 0.000 0.238 39 Q C -2.585 173.405 176.000 -0.017 0.000 0.866 39 Q CA -1.954 53.858 55.803 0.016 0.000 0.801 39 Q CB 2.109 30.960 28.738 0.188 0.000 1.380 39 Q HN 0.395 nan 8.270 nan 0.000 0.446 40 P HA 0.065 nan 4.420 nan 0.000 0.262 40 P C -2.515 174.809 177.300 0.041 0.000 1.199 40 P CA -0.858 62.255 63.100 0.021 0.000 0.763 40 P CB 0.017 31.735 31.700 0.030 0.000 0.790 41 P HA -0.050 nan 4.420 nan 0.000 0.257 41 P C 0.794 178.123 177.300 0.049 0.000 1.189 41 P CA 1.128 64.256 63.100 0.048 0.000 0.780 41 P CB -0.377 31.347 31.700 0.039 0.000 0.772 42 G N 3.230 112.061 108.800 0.052 0.000 2.392 42 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.290 42 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.290 42 G C 0.519 175.447 174.900 0.045 0.000 1.032 42 G CA -0.055 45.072 45.100 0.047 0.000 1.269 42 G HN 0.578 nan 8.290 nan 0.000 0.511 43 K N -1.158 119.271 120.400 0.049 0.000 2.765 43 K HA 0.354 4.674 4.320 -0.000 0.000 0.168 43 K C 0.806 177.436 176.600 0.051 0.000 1.849 43 K CA 0.825 57.140 56.287 0.046 0.000 1.350 43 K CB 0.953 33.480 32.500 0.044 0.000 2.021 43 K HN 1.927 nan 8.250 nan 0.000 0.603 44 G N 1.435 110.272 108.800 0.062 0.000 2.321 44 G HA2 0.187 4.147 3.960 -0.000 0.000 0.339 44 G HA3 0.187 4.147 3.960 -0.000 0.000 0.339 44 G C -1.900 173.057 174.900 0.094 0.000 1.518 44 G CA -1.024 44.120 45.100 0.073 0.000 0.994 44 G HN -0.059 nan 8.290 nan 0.000 0.668 45 L N 0.344 121.639 121.223 0.120 0.000 2.357 45 L HA 0.734 5.074 4.340 -0.000 0.000 0.273 45 L C 0.421 177.381 176.870 0.150 0.000 1.080 45 L CA -0.341 54.596 54.840 0.162 0.000 0.803 45 L CB 1.480 43.677 42.059 0.230 0.000 1.174 45 L HN 0.634 nan 8.230 nan 0.000 0.443 46 E N 0.750 121.038 120.200 0.146 0.000 2.234 46 E HA 0.252 4.602 4.350 -0.000 0.000 0.266 46 E C -1.659 175.069 176.600 0.214 0.000 0.877 46 E CA -0.592 55.907 56.400 0.165 0.000 0.758 46 E CB 1.607 31.372 29.700 0.109 0.000 1.170 46 E HN 0.445 nan 8.360 nan 0.000 0.415 47 W N 5.316 126.665 121.300 0.082 0.000 2.218 47 W HA 0.277 4.937 4.660 -0.000 0.000 0.326 47 W C 0.311 176.903 176.519 0.121 0.000 1.276 47 W CA -0.182 57.217 57.345 0.089 0.000 1.210 47 W CB 0.493 30.000 29.460 0.078 0.000 1.143 47 W HN 0.705 nan 8.180 nan 0.000 0.563 48 I N 2.877 123.136 120.570 -0.517 0.000 3.194 48 I HA 0.694 4.864 4.170 -0.000 0.000 0.271 48 I C 0.859 176.430 176.117 -0.910 0.000 1.150 48 I CA 0.379 61.416 61.300 -0.438 0.000 1.440 48 I CB -0.096 37.839 38.000 -0.108 0.000 1.276 48 I HN 0.480 nan 8.210 nan 0.000 0.457 49 G N 0.045 108.011 108.800 -1.390 0.000 2.387 49 G HA2 0.424 4.383 3.960 -0.000 0.000 0.294 49 G HA3 0.424 4.383 3.960 -0.000 0.000 0.294 49 G C -1.863 172.768 174.900 -0.449 0.000 1.509 49 G CA -0.339 44.082 45.100 -1.131 0.000 0.806 49 G HN 0.423 nan 8.290 nan 0.000 0.546 50 Y N -0.581 119.644 120.300 -0.125 0.000 2.654 50 Y HA 0.911 5.461 4.550 -0.000 0.000 0.327 50 Y C -0.310 175.574 175.900 -0.027 0.000 1.122 50 Y CA -1.823 56.333 58.100 0.092 0.000 1.227 50 Y CB 2.080 40.753 38.460 0.355 0.000 1.370 50 Y HN 0.816 nan 8.280 nan 0.000 0.528 51 I N 0.579 121.263 120.570 0.190 0.000 2.718 51 I HA 0.532 4.702 4.170 -0.000 0.000 0.287 51 I C -0.896 175.192 176.117 -0.049 0.000 1.645 51 I CA -0.382 60.910 61.300 -0.013 0.000 1.030 51 I CB 1.548 39.533 38.000 -0.025 0.000 1.470 51 I HN 1.108 nan 8.210 nan 0.000 0.455 52 G N 3.112 111.750 108.800 -0.271 0.000 2.938 52 G HA2 0.500 4.460 3.960 -0.000 0.000 0.258 52 G HA3 0.500 4.460 3.960 -0.000 0.000 0.258 52 G C 0.623 175.453 174.900 -0.116 0.000 1.356 52 G CA -0.171 44.693 45.100 -0.392 0.000 1.052 52 G HN 0.845 nan 8.290 nan 0.000 0.550 53 G N -1.300 107.468 108.800 -0.053 0.000 2.956 53 G HA2 0.051 4.010 3.960 -0.000 0.000 0.207 53 G HA3 0.051 4.010 3.960 -0.000 0.000 0.207 53 G C 1.010 175.880 174.900 -0.050 0.000 1.162 53 G CA 0.701 45.795 45.100 -0.009 0.000 0.796 53 G HN 0.589 nan 8.290 nan 0.000 0.527 54 E N -0.542 119.581 120.200 -0.128 0.000 2.285 54 E HA 0.204 4.553 4.350 -0.000 0.000 0.194 54 E C 2.199 178.769 176.600 -0.051 0.000 0.997 54 E CA 0.714 57.061 56.400 -0.088 0.000 0.845 54 E CB -0.089 29.525 29.700 -0.143 0.000 0.782 54 E HN 0.324 nan 8.360 nan 0.000 0.491 55 G N 0.696 109.460 108.800 -0.060 0.000 2.498 55 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.229 55 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.229 55 G C 0.528 175.402 174.900 -0.043 0.000 1.156 55 G CA 0.502 45.584 45.100 -0.030 0.000 0.680 55 G HN 0.439 nan 8.290 nan 0.000 0.512 56 S N 1.429 117.099 115.700 -0.051 0.000 2.559 56 S HA 0.499 4.969 4.470 -0.000 0.000 0.282 56 S C 0.702 175.204 174.600 -0.163 0.000 1.336 56 S CA 1.698 59.866 58.200 -0.052 0.000 1.037 56 S CB 0.384 63.598 63.200 0.024 0.000 0.853 56 S HN 1.833 nan 8.310 nan 0.000 0.523 57 T N 1.319 115.717 114.554 -0.259 0.000 2.841 57 T HA 0.651 5.001 4.350 -0.000 0.000 0.296 57 T C -1.051 173.187 174.700 -0.769 0.000 1.166 57 T CA -1.032 60.726 62.100 -0.571 0.000 1.007 57 T CB 1.511 70.099 68.868 -0.468 0.000 1.253 57 T HN 0.697 nan 8.240 nan 0.000 0.511 58 N N -0.719 117.336 118.700 -1.075 0.000 2.446 58 N HA 0.553 5.293 4.740 -0.000 0.000 0.272 58 N C -2.244 172.875 175.510 -0.651 0.000 1.127 58 N CA -0.686 52.000 53.050 -0.606 0.000 0.896 58 N CB 1.591 39.931 38.487 -0.246 0.000 1.658 58 N HN 0.750 nan 8.380 nan 0.000 0.483 59 Y N 0.513 120.808 120.300 -0.009 0.000 2.462 59 Y HA 0.434 4.984 4.550 -0.000 0.000 0.346 59 Y C 0.333 176.275 175.900 0.071 0.000 0.976 59 Y CA -1.120 56.953 58.100 -0.045 0.000 1.044 59 Y CB 1.180 39.610 38.460 -0.049 0.000 1.230 59 Y HN 0.462 nan 8.280 nan 0.000 0.455 60 N N 3.432 122.251 118.700 0.198 0.000 2.412 60 N HA 0.001 4.741 4.740 -0.000 0.000 0.258 60 N C -1.915 173.709 175.510 0.191 0.000 1.236 60 N CA -1.127 52.075 53.050 0.254 0.000 0.882 60 N CB 1.037 39.652 38.487 0.214 0.000 1.066 60 N HN 0.381 nan 8.380 nan 0.000 0.465 61 P HA -0.061 nan 4.420 nan 0.000 0.227 61 P C 0.362 177.717 177.300 0.092 0.000 1.145 61 P CA 1.093 64.266 63.100 0.122 0.000 0.769 61 P CB 0.288 32.055 31.700 0.112 0.000 0.769 62 S N -1.901 113.859 115.700 0.100 0.000 2.575 62 S HA 0.197 4.666 4.470 -0.000 0.000 0.215 62 S C 0.895 175.530 174.600 0.058 0.000 0.966 62 S CA 0.331 58.577 58.200 0.076 0.000 0.911 62 S CB -0.132 63.119 63.200 0.086 0.000 0.780 62 S HN 0.073 nan 8.310 nan 0.000 0.514 63 L N -0.702 120.554 121.223 0.055 0.000 4.368 63 L HA 0.280 4.619 4.340 -0.000 0.000 0.430 63 L C 1.463 178.325 176.870 -0.013 0.000 1.098 63 L CA 0.129 54.984 54.840 0.026 0.000 1.557 63 L CB -0.052 42.032 42.059 0.042 0.000 1.638 63 L HN -0.086 nan 8.230 nan 0.000 0.622 64 K N 1.152 121.559 120.400 0.011 0.000 2.097 64 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 64 K C 1.915 178.444 176.600 -0.118 0.000 1.049 64 K CA 1.788 58.044 56.287 -0.053 0.000 0.933 64 K CB 0.082 32.614 32.500 0.054 0.000 0.717 64 K HN 0.475 nan 8.250 nan 0.000 0.442 65 S N 0.425 116.090 115.700 -0.057 0.000 2.423 65 S HA -0.191 4.279 4.470 -0.000 0.000 0.238 65 S C 1.928 176.475 174.600 -0.088 0.000 1.028 65 S CA 1.305 59.470 58.200 -0.058 0.000 1.000 65 S CB -0.204 62.980 63.200 -0.026 0.000 0.797 65 S HN 0.351 nan 8.310 nan 0.000 0.487 66 R N 0.173 120.611 120.500 -0.105 0.000 2.119 66 R HA 0.349 4.688 4.340 -0.000 0.000 0.202 66 R C 0.127 176.309 176.300 -0.197 0.000 1.114 66 R CA 0.195 56.224 56.100 -0.119 0.000 1.089 66 R CB -0.133 30.120 30.300 -0.079 0.000 1.000 66 R HN 0.194 nan 8.270 nan 0.000 0.487 67 V N 2.006 121.771 119.914 -0.247 0.000 2.763 67 V HA 0.085 4.205 4.120 -0.000 0.000 0.306 67 V C -0.053 175.734 176.094 -0.511 0.000 1.059 67 V CA 0.556 62.690 62.300 -0.277 0.000 1.138 67 V CB 1.267 33.044 31.823 -0.076 0.000 0.940 67 V HN 0.322 nan 8.190 nan 0.000 0.489 68 T N 5.509 119.948 114.554 -0.191 0.000 2.928 68 T HA 0.580 4.930 4.350 -0.000 0.000 0.296 68 T C -0.701 174.114 174.700 0.191 0.000 1.000 68 T CA -0.376 61.701 62.100 -0.039 0.000 0.989 68 T CB 1.240 70.067 68.868 -0.068 0.000 1.005 68 T HN 0.330 nan 8.240 nan 0.000 0.442 69 I N 2.288 123.096 120.570 0.397 0.000 2.404 69 I HA 0.583 4.753 4.170 -0.000 0.000 0.293 69 I C 0.410 176.661 176.117 0.224 0.000 0.992 69 I CA -0.643 60.839 61.300 0.302 0.000 1.149 69 I CB 1.731 39.919 38.000 0.313 0.000 1.315 69 I HN 0.587 nan 8.210 nan 0.000 0.446 70 S N 4.946 120.781 115.700 0.225 0.000 2.664 70 S HA 0.863 5.333 4.470 -0.000 0.000 0.304 70 S C -0.803 173.909 174.600 0.186 0.000 1.099 70 S CA -0.440 57.855 58.200 0.157 0.000 1.003 70 S CB 1.725 64.988 63.200 0.104 0.000 1.092 70 S HN 0.428 nan 8.310 nan 0.000 0.525 71 V N 1.639 121.621 119.914 0.114 0.000 2.577 71 V HA 0.543 4.663 4.120 -0.000 0.000 0.294 71 V C -1.343 174.779 176.094 0.047 0.000 1.052 71 V CA -0.874 61.481 62.300 0.091 0.000 0.891 71 V CB 1.540 33.394 31.823 0.051 0.000 1.017 71 V HN 0.821 nan 8.190 nan 0.000 0.436 72 D N 3.612 124.035 120.400 0.039 0.000 2.414 72 D HA 0.378 5.018 4.640 -0.000 0.000 0.232 72 D C 1.176 177.472 176.300 -0.006 0.000 1.070 72 D CA 0.242 54.249 54.000 0.012 0.000 0.839 72 D CB 2.552 43.357 40.800 0.009 0.000 1.079 72 D HN 0.688 nan 8.370 nan 0.000 0.521 73 T N 1.044 115.593 114.554 -0.009 0.000 2.701 73 T HA -0.168 4.182 4.350 -0.000 0.000 0.263 73 T C 1.992 176.681 174.700 -0.019 0.000 1.040 73 T CA 1.545 63.635 62.100 -0.018 0.000 1.147 73 T CB -0.353 68.509 68.868 -0.010 0.000 0.865 73 T HN 0.439 nan 8.240 nan 0.000 0.426 74 S N 2.389 118.081 115.700 -0.012 0.000 2.368 74 S HA -0.152 4.318 4.470 -0.000 0.000 0.225 74 S C 2.082 176.673 174.600 -0.015 0.000 1.030 74 S CA 1.351 59.544 58.200 -0.012 0.000 0.999 74 S CB -0.568 62.627 63.200 -0.008 0.000 0.844 74 S HN 0.552 nan 8.310 nan 0.000 0.459 75 K N 1.713 122.104 120.400 -0.016 0.000 2.211 75 K HA -0.168 4.152 4.320 -0.000 0.000 0.204 75 K C 0.546 177.128 176.600 -0.030 0.000 1.047 75 K CA 1.276 57.551 56.287 -0.020 0.000 0.935 75 K CB -0.454 32.036 32.500 -0.017 0.000 0.728 75 K HN 0.490 nan 8.250 nan 0.000 0.452 76 N N 0.613 119.291 118.700 -0.037 0.000 2.758 76 N HA -0.183 4.557 4.740 -0.000 0.000 0.248 76 N C -1.532 173.929 175.510 -0.081 0.000 1.076 76 N CA 0.885 53.898 53.050 -0.060 0.000 0.696 76 N CB -0.500 37.959 38.487 -0.046 0.000 0.979 76 N HN 0.463 nan 8.380 nan 0.000 0.550 77 Q N -0.456 119.308 119.800 -0.060 0.000 2.590 77 Q HA 0.633 4.972 4.340 -0.000 0.000 0.295 77 Q C -1.204 174.827 176.000 0.052 0.000 0.973 77 Q CA -0.863 54.904 55.803 -0.060 0.000 0.768 77 Q CB 1.474 30.162 28.738 -0.083 0.000 1.479 77 Q HN 0.265 nan 8.270 nan 0.000 0.419 78 F N -1.911 117.978 119.950 -0.101 0.000 2.569 78 F HA 0.799 5.326 4.527 -0.000 0.000 0.312 78 F C -0.707 175.259 175.800 0.277 0.000 1.109 78 F CA -0.917 57.096 58.000 0.022 0.000 0.919 78 F CB 1.945 40.908 39.000 -0.062 0.000 1.211 78 F HN 0.356 nan 8.300 nan 0.000 0.446 79 S N 3.716 119.600 115.700 0.306 0.000 2.475 79 S HA 0.673 5.142 4.470 -0.000 0.000 0.298 79 S C -0.969 173.716 174.600 0.142 0.000 1.119 79 S CA -0.765 57.533 58.200 0.163 0.000 1.085 79 S CB 1.257 64.477 63.200 0.034 0.000 1.028 79 S HN 0.912 nan 8.310 nan 0.000 0.489 80 L N 5.038 126.059 121.223 -0.336 0.000 2.292 80 L HA 0.649 4.988 4.340 -0.000 0.000 0.284 80 L C -0.868 175.788 176.870 -0.356 0.000 1.065 80 L CA -0.238 54.252 54.840 -0.582 0.000 0.806 80 L CB 0.657 41.839 42.059 -1.462 0.000 1.175 80 L HN 0.554 nan 8.230 nan 0.000 0.431 81 K N 7.178 127.448 120.400 -0.217 0.000 2.358 81 K HA 0.491 4.811 4.320 -0.000 0.000 0.260 81 K C -1.531 174.965 176.600 -0.174 0.000 0.956 81 K CA -0.679 55.504 56.287 -0.174 0.000 0.834 81 K CB 2.133 34.571 32.500 -0.104 0.000 1.102 81 K HN 0.531 nan 8.250 nan 0.000 0.431 82 L N 4.767 125.878 121.223 -0.187 0.000 2.406 82 L HA 0.442 4.782 4.340 -0.000 0.000 0.272 82 L C -0.571 176.224 176.870 -0.124 0.000 0.980 82 L CA -0.481 54.267 54.840 -0.153 0.000 0.831 82 L CB 1.497 43.456 42.059 -0.167 0.000 1.253 82 L HN 0.771 nan 8.230 nan 0.000 0.406 83 R N 2.011 122.452 120.500 -0.098 0.000 2.797 83 R HA 0.615 4.955 4.340 -0.000 0.000 0.251 83 R C 0.063 176.328 176.300 -0.058 0.000 1.107 83 R CA -0.308 55.746 56.100 -0.078 0.000 1.084 83 R CB 1.142 31.398 30.300 -0.073 0.000 1.205 83 R HN 0.569 nan 8.270 nan 0.000 0.515 84 S N -0.871 114.802 115.700 -0.046 0.000 3.698 84 S HA -0.108 4.362 4.470 -0.000 0.000 0.338 84 S C 0.108 174.695 174.600 -0.022 0.000 1.089 84 S CA 0.588 58.769 58.200 -0.031 0.000 0.991 84 S CB -1.395 61.788 63.200 -0.029 0.000 0.909 84 S HN 0.454 nan 8.310 nan 0.000 0.485 85 V N 1.660 121.558 119.914 -0.027 0.000 2.928 85 V HA 0.337 4.456 4.120 -0.000 0.000 0.307 85 V C 1.208 177.303 176.094 0.001 0.000 1.105 85 V CA 1.162 63.453 62.300 -0.015 0.000 1.223 85 V CB 0.917 32.724 31.823 -0.028 0.000 0.930 85 V HN 0.786 nan 8.190 nan 0.000 0.499 86 T N 0.934 115.499 114.554 0.017 0.000 2.587 86 T HA 0.626 4.976 4.350 -0.000 0.000 0.282 86 T C 0.533 175.256 174.700 0.038 0.000 1.018 86 T CA -0.064 62.050 62.100 0.024 0.000 1.120 86 T CB 1.494 70.375 68.868 0.021 0.000 1.538 86 T HN 0.686 nan 8.240 nan 0.000 0.480 87 A N -0.347 122.496 122.820 0.039 0.000 2.278 87 A HA 0.669 4.989 4.320 -0.000 0.000 0.212 87 A C 1.774 179.389 177.584 0.051 0.000 1.213 87 A CA 0.586 52.652 52.037 0.049 0.000 0.840 87 A CB -1.032 17.994 19.000 0.043 0.000 0.866 87 A HN 1.156 nan 8.150 nan 0.000 0.489 88 A N -0.718 122.131 122.820 0.049 0.000 2.423 88 A HA 0.354 4.674 4.320 -0.000 0.000 0.246 88 A C 0.482 178.106 177.584 0.067 0.000 1.278 88 A CA 0.423 52.490 52.037 0.052 0.000 0.903 88 A CB -0.033 18.992 19.000 0.043 0.000 0.997 88 A HN 0.252 nan 8.150 nan 0.000 0.510 89 D N -1.344 119.107 120.400 0.085 0.000 2.469 89 D HA 0.085 4.725 4.640 -0.000 0.000 0.213 89 D C 0.639 177.042 176.300 0.172 0.000 1.135 89 D CA 0.367 54.452 54.000 0.141 0.000 0.834 89 D CB 0.390 41.261 40.800 0.119 0.000 1.009 89 D HN 0.151 nan 8.370 nan 0.000 0.507 90 T N 0.697 115.320 114.554 0.114 0.000 3.121 90 T HA 0.493 4.843 4.350 -0.000 0.000 0.256 90 T C -0.247 174.512 174.700 0.098 0.000 0.942 90 T CA -0.050 62.115 62.100 0.108 0.000 1.158 90 T CB -0.713 68.208 68.868 0.087 0.000 0.963 90 T HN 0.137 nan 8.240 nan 0.000 0.660 91 A N 4.008 126.913 122.820 0.143 0.000 2.599 91 A HA 0.691 5.010 4.320 -0.000 0.000 0.290 91 A C -0.829 176.784 177.584 0.048 0.000 1.101 91 A CA -0.814 51.242 52.037 0.030 0.000 0.674 91 A CB 1.323 20.235 19.000 -0.147 0.000 1.277 91 A HN 0.538 nan 8.150 nan 0.000 0.419 92 V N 0.422 120.279 119.914 -0.094 0.000 2.546 92 V HA 0.478 4.598 4.120 -0.000 0.000 0.284 92 V C -1.090 174.784 176.094 -0.367 0.000 1.050 92 V CA -0.075 62.137 62.300 -0.147 0.000 0.981 92 V CB 0.430 32.153 31.823 -0.167 0.000 0.990 92 V HN 0.662 nan 8.190 nan 0.000 0.474 93 Y N 3.568 123.670 120.300 -0.329 0.000 2.338 93 Y HA 0.653 5.203 4.550 -0.000 0.000 0.333 93 Y C -0.530 175.254 175.900 -0.192 0.000 0.968 93 Y CA -0.708 57.294 58.100 -0.162 0.000 1.123 93 Y CB 1.620 40.047 38.460 -0.055 0.000 1.165 93 Y HN 0.568 nan 8.280 nan 0.000 0.452 94 Y N 1.549 122.033 120.300 0.306 0.000 2.468 94 Y HA 0.617 5.167 4.550 -0.000 0.000 0.342 94 Y C 0.083 176.083 175.900 0.167 0.000 1.021 94 Y CA -1.481 56.757 58.100 0.229 0.000 1.079 94 Y CB 1.316 39.878 38.460 0.171 0.000 1.226 94 Y HN 0.651 nan 8.280 nan 0.000 0.460 95 c N 0.689 119.406 118.600 0.194 0.000 2.376 95 c HA 1.023 5.593 4.570 -0.000 0.000 0.335 95 c C 0.011 174.101 174.090 -0.001 0.000 1.229 95 c CA -0.659 55.569 56.329 -0.168 0.000 1.867 95 c CB 0.051 42.136 42.510 -0.708 0.000 2.319 95 c HN 1.046 nan 8.230 nan 0.000 0.515 96 A N 2.801 125.620 122.820 -0.001 0.000 2.594 96 A HA 0.861 5.181 4.320 -0.000 0.000 0.291 96 A C -0.687 177.000 177.584 0.172 0.000 1.105 96 A CA -0.795 51.267 52.037 0.041 0.000 0.694 96 A CB 1.187 19.927 19.000 -0.433 0.000 1.291 96 A HN 0.999 nan 8.150 nan 0.000 0.410 97 R N 1.492 122.041 120.500 0.082 0.000 2.369 97 R HA 0.243 4.583 4.340 -0.000 0.000 0.310 97 R C -0.881 175.190 176.300 -0.381 0.000 1.141 97 R CA -0.231 55.639 56.100 -0.382 0.000 1.116 97 R CB 0.123 30.303 30.300 -0.201 0.000 1.135 97 R HN 0.749 nan 8.270 nan 0.000 0.529 98 E N 3.959 123.946 120.200 -0.354 0.000 2.070 98 E HA -0.127 4.223 4.350 -0.000 0.000 0.249 98 E C -0.449 175.951 176.600 -0.333 0.000 1.247 98 E CA 0.537 56.789 56.400 -0.246 0.000 1.009 98 E CB 0.102 29.719 29.700 -0.139 0.000 1.093 98 E HN 0.311 nan 8.360 nan 0.000 0.443 99 R N 3.170 123.465 120.500 -0.341 0.000 2.391 99 R HA 0.199 4.539 4.340 -0.000 0.000 0.310 99 R C -0.274 175.880 176.300 -0.243 0.000 1.174 99 R CA -0.164 55.721 56.100 -0.359 0.000 1.118 99 R CB -0.077 29.966 30.300 -0.430 0.000 1.134 99 R HN 0.367 nan 8.270 nan 0.000 0.524 100 L N 0.259 121.335 121.223 -0.246 0.000 8.099 100 L HA -0.248 4.092 4.340 -0.000 0.000 0.054 100 L C 1.372 178.122 176.870 -0.199 0.000 1.360 100 L CA 1.558 56.274 54.840 -0.207 0.000 1.296 100 L CB -1.291 40.676 42.059 -0.154 0.000 3.024 100 L HN 0.624 nan 8.230 nan 0.000 1.246 101 G N -0.957 107.750 108.800 -0.156 0.000 2.939 101 G HA2 0.283 4.243 3.960 -0.000 0.000 0.210 101 G HA3 0.283 4.243 3.960 -0.000 0.000 0.210 101 G C 0.774 175.625 174.900 -0.083 0.000 1.160 101 G CA 0.852 45.852 45.100 -0.167 0.000 0.770 101 G HN 0.623 nan 8.290 nan 0.000 0.543 102 I N -2.420 118.147 120.570 -0.005 0.000 4.222 102 I HA 0.548 4.717 4.170 -0.000 0.000 0.256 102 I C 0.935 177.082 176.117 0.051 0.000 0.969 102 I CA 0.733 62.105 61.300 0.121 0.000 2.156 102 I CB 0.836 39.029 38.000 0.323 0.000 1.559 102 I HN 0.128 nan 8.210 nan 0.000 0.467 103 G N 1.571 110.423 108.800 0.088 0.000 3.298 103 G HA2 0.017 3.976 3.960 -0.000 0.000 0.226 103 G HA3 0.017 3.976 3.960 -0.000 0.000 0.226 103 G C -0.224 174.754 174.900 0.130 0.000 1.138 103 G CA 0.218 45.333 45.100 0.024 0.000 1.136 103 G HN 0.521 nan 8.290 nan 0.000 0.618 104 D N -1.969 118.497 120.400 0.110 0.000 2.877 104 D HA -0.272 4.368 4.640 -0.000 0.000 0.171 104 D C 0.398 176.842 176.300 0.240 0.000 1.685 104 D CA 2.794 56.863 54.000 0.114 0.000 1.617 104 D CB -0.791 40.038 40.800 0.049 0.000 1.252 104 D HN 0.959 nan 8.370 nan 0.000 0.456 105 Y N -0.983 119.438 120.300 0.201 0.000 2.433 105 Y HA 0.441 4.991 4.550 -0.000 0.000 0.337 105 Y C -1.534 174.645 175.900 0.464 0.000 1.026 105 Y CA -1.207 57.047 58.100 0.256 0.000 1.037 105 Y CB 1.063 39.627 38.460 0.174 0.000 1.245 105 Y HN -0.158 nan 8.280 nan 0.000 0.443 106 W N 3.509 124.590 121.300 -0.365 0.000 2.639 106 W HA 0.685 5.345 4.660 -0.000 0.000 0.347 106 W C 0.219 176.600 176.519 -0.230 0.000 1.067 106 W CA -1.359 55.885 57.345 -0.169 0.000 1.218 106 W CB 1.529 30.880 29.460 -0.182 0.000 1.393 106 W HN 0.833 nan 8.180 nan 0.000 0.557 107 G N 1.293 110.269 108.800 0.293 0.000 2.442 107 G HA2 0.252 4.211 3.960 -0.000 0.000 0.249 107 G HA3 0.252 4.211 3.960 -0.000 0.000 0.249 107 G C 0.604 175.680 174.900 0.294 0.000 1.263 107 G CA -0.228 45.041 45.100 0.282 0.000 0.846 107 G HN 0.569 nan 8.290 nan 0.000 0.555 108 Q N 1.412 121.340 119.800 0.214 0.000 2.167 108 Q HA -0.019 4.321 4.340 -0.000 0.000 0.218 108 Q C 1.265 177.415 176.000 0.250 0.000 1.033 108 Q CA 1.852 57.766 55.803 0.185 0.000 0.918 108 Q CB -1.056 27.767 28.738 0.143 0.000 1.019 108 Q HN 2.007 nan 8.270 nan 0.000 0.417 109 G N -1.768 107.169 108.800 0.229 0.000 2.931 109 G HA2 0.237 4.197 3.960 -0.000 0.000 0.675 109 G HA3 0.237 4.197 3.960 -0.000 0.000 0.675 109 G C -0.852 174.050 174.900 0.004 0.000 1.339 109 G CA -0.472 44.678 45.100 0.083 0.000 0.866 109 G HN 0.296 nan 8.290 nan 0.000 0.616 110 T N 3.404 117.921 114.554 -0.061 0.000 2.861 110 T HA 0.655 5.005 4.350 -0.000 0.000 0.287 110 T C -0.105 174.590 174.700 -0.009 0.000 1.003 110 T CA -0.703 61.391 62.100 -0.009 0.000 0.977 110 T CB 1.803 70.683 68.868 0.019 0.000 0.996 110 T HN 0.697 nan 8.240 nan 0.000 0.448 111 L N 4.200 125.423 121.223 -0.000 0.000 2.309 111 L HA 0.778 5.118 4.340 -0.000 0.000 0.282 111 L C -1.244 175.633 176.870 0.012 0.000 1.036 111 L CA -0.589 54.261 54.840 0.016 0.000 0.806 111 L CB 1.393 43.447 42.059 -0.009 0.000 1.220 111 L HN 0.445 nan 8.230 nan 0.000 0.429 112 V N 3.782 123.717 119.914 0.035 0.000 2.532 112 V HA 0.335 4.454 4.120 -0.000 0.000 0.294 112 V C -0.027 176.082 176.094 0.026 0.000 1.036 112 V CA -0.584 61.711 62.300 -0.009 0.000 0.876 112 V CB 2.152 33.911 31.823 -0.106 0.000 1.012 112 V HN 0.885 nan 8.190 nan 0.000 0.432 113 T N 3.429 117.987 114.554 0.007 0.000 2.934 113 T HA 0.630 4.980 4.350 -0.000 0.000 0.283 113 T C -0.473 174.260 174.700 0.054 0.000 1.005 113 T CA -0.520 61.594 62.100 0.024 0.000 1.041 113 T CB 2.214 71.052 68.868 -0.050 0.000 1.042 113 T HN 0.546 nan 8.240 nan 0.000 0.505 114 V N 2.531 122.497 119.914 0.088 0.000 2.488 114 V HA 0.735 4.855 4.120 -0.000 0.000 0.293 114 V C -0.730 175.439 176.094 0.125 0.000 1.027 114 V CA -0.020 62.335 62.300 0.091 0.000 0.862 114 V CB 0.720 32.579 31.823 0.061 0.000 1.008 114 V HN 1.214 nan 8.190 nan 0.000 0.428 115 S N 3.411 119.197 115.700 0.144 0.000 2.703 115 S HA 0.418 4.887 4.470 -0.000 0.000 0.273 115 S C 0.852 175.490 174.600 0.063 0.000 1.178 115 S CA 0.070 58.338 58.200 0.113 0.000 0.838 115 S CB 1.142 64.436 63.200 0.157 0.000 1.178 115 S HN 1.503 nan 8.310 nan 0.000 0.494 116 S N 0.845 116.549 115.700 0.006 0.000 2.395 116 S HA 0.315 4.784 4.470 -0.000 0.000 0.225 116 S C 1.188 175.756 174.600 -0.053 0.000 1.027 116 S CA 0.428 58.615 58.200 -0.022 0.000 0.965 116 S CB -1.211 61.966 63.200 -0.039 0.000 0.812 116 S HN 1.620 nan 8.310 nan 0.000 0.482 117 A N 1.623 124.358 122.820 -0.141 0.000 2.587 117 A HA 0.478 4.798 4.320 -0.000 0.000 0.233 117 A C 0.556 178.084 177.584 -0.094 0.000 1.049 117 A CA 0.007 51.881 52.037 -0.272 0.000 0.754 117 A CB -0.064 18.470 19.000 -0.777 0.000 0.977 117 A HN 0.462 nan 8.150 nan 0.000 0.509 118 S N -0.585 115.080 115.700 -0.058 0.000 2.767 118 S HA 0.642 5.111 4.470 -0.000 0.000 0.300 118 S C 0.393 175.076 174.600 0.138 0.000 1.123 118 S CA -0.012 58.222 58.200 0.057 0.000 0.992 118 S CB 1.022 64.235 63.200 0.022 0.000 1.138 118 S HN 1.080 nan 8.310 nan 0.000 0.550 119 T N 1.511 116.148 114.554 0.139 0.000 2.903 119 T HA 0.119 4.469 4.350 -0.000 0.000 0.299 119 T C -0.370 174.430 174.700 0.167 0.000 1.041 119 T CA 0.068 62.262 62.100 0.156 0.000 1.138 119 T CB -0.103 68.805 68.868 0.065 0.000 1.040 119 T HN 0.325 nan 8.240 nan 0.000 0.524 120 K N 1.534 122.090 120.400 0.258 0.000 2.482 120 K HA 0.481 4.801 4.320 -0.000 0.000 0.251 120 K C -0.080 176.709 176.600 0.316 0.000 0.936 120 K CA -0.572 55.863 56.287 0.246 0.000 0.791 120 K CB 2.333 34.988 32.500 0.257 0.000 1.213 120 K HN 0.933 nan 8.250 nan 0.000 0.428 121 G N 4.484 113.413 108.800 0.216 0.000 2.339 121 G HA2 0.378 4.338 3.960 -0.000 0.000 0.287 121 G HA3 0.378 4.338 3.960 -0.000 0.000 0.287 121 G C -2.385 172.629 174.900 0.189 0.000 1.163 121 G CA -0.918 44.303 45.100 0.202 0.000 0.872 121 G HN 0.284 nan 8.290 nan 0.000 0.464 122 P HA 0.291 nan 4.420 nan 0.000 0.277 122 P C -0.332 176.947 177.300 -0.034 0.000 1.240 122 P CA -0.341 62.786 63.100 0.046 0.000 0.798 122 P CB 1.657 33.248 31.700 -0.181 0.000 0.979 123 S N 0.337 115.999 115.700 -0.063 0.000 2.578 123 S HA 0.498 4.968 4.470 -0.000 0.000 0.301 123 S C -0.564 173.809 174.600 -0.378 0.000 1.091 123 S CA -0.724 57.345 58.200 -0.218 0.000 1.032 123 S CB 1.569 64.684 63.200 -0.143 0.000 1.064 123 S HN 0.398 nan 8.310 nan 0.000 0.508 124 V N 3.635 123.155 119.914 -0.658 0.000 2.525 124 V HA 0.706 4.825 4.120 -0.000 0.000 0.299 124 V C -2.101 173.549 176.094 -0.740 0.000 1.034 124 V CA -0.509 61.474 62.300 -0.529 0.000 0.863 124 V CB 0.647 32.292 31.823 -0.297 0.000 0.999 124 V HN 0.774 nan 8.190 nan 0.000 0.423 125 F N 6.723 126.677 119.950 0.007 0.000 2.561 125 F HA 0.684 5.211 4.527 -0.000 0.000 0.313 125 F C -2.335 173.485 175.800 0.034 0.000 1.126 125 F CA -2.489 55.523 58.000 0.020 0.000 0.918 125 F CB 2.033 41.046 39.000 0.022 0.000 1.199 125 F HN 0.336 nan 8.300 nan 0.000 0.444 126 P HA 0.326 nan 4.420 nan 0.000 0.272 126 P C -0.851 176.539 177.300 0.151 0.000 1.230 126 P CA -0.226 62.975 63.100 0.167 0.000 0.788 126 P CB 0.746 32.530 31.700 0.140 0.000 0.949 127 L N 0.918 122.218 121.223 0.128 0.000 2.462 127 L HA 0.497 4.836 4.340 -0.000 0.000 0.255 127 L C 0.314 177.219 176.870 0.059 0.000 1.076 127 L CA -0.864 54.029 54.840 0.088 0.000 0.920 127 L CB 0.995 43.109 42.059 0.090 0.000 1.214 127 L HN 0.352 nan 8.230 nan 0.000 0.472 128 A N 3.784 126.631 122.820 0.046 0.000 2.425 128 A HA 0.549 4.869 4.320 -0.000 0.000 0.242 128 A C -2.068 175.520 177.584 0.006 0.000 1.077 128 A CA -0.775 51.277 52.037 0.025 0.000 0.781 128 A CB -0.376 18.641 19.000 0.028 0.000 1.020 128 A HN 0.415 nan 8.150 nan 0.000 0.494 129 P HA 0.058 nan 4.420 nan 0.000 0.267 129 P C -0.134 177.162 177.300 -0.006 0.000 1.205 129 P CA 0.095 63.186 63.100 -0.015 0.000 0.765 129 P CB 0.910 32.594 31.700 -0.027 0.000 0.828 130 S N 2.097 117.794 115.700 -0.005 0.000 3.697 130 S HA 0.201 4.670 4.470 -0.000 0.000 0.207 130 S C 0.170 174.767 174.600 -0.004 0.000 1.459 130 S CA -0.336 57.862 58.200 -0.003 0.000 1.122 130 S CB -1.014 62.184 63.200 -0.004 0.000 1.311 130 S HN 0.363 nan 8.310 nan 0.000 0.487 131 S N 2.439 118.137 115.700 -0.004 0.000 2.617 131 S HA 0.475 4.945 4.470 -0.000 0.000 0.283 131 S C 0.597 175.196 174.600 -0.002 0.000 1.189 131 S CA -0.881 57.317 58.200 -0.004 0.000 1.036 131 S CB 1.234 64.431 63.200 -0.005 0.000 1.014 131 S HN 0.462 nan 8.310 nan 0.000 0.522 132 K N 1.504 121.903 120.400 -0.001 0.000 3.861 132 K HA 0.349 4.668 4.320 -0.000 0.000 0.225 132 K C 0.347 176.948 176.600 0.000 0.000 1.097 132 K CA -0.073 56.214 56.287 -0.000 0.000 1.792 132 K CB -0.404 32.095 32.500 -0.001 0.000 2.642 132 K HN 0.682 nan 8.250 nan 0.000 0.702 133 S N 0.208 115.908 115.700 0.001 0.000 2.204 133 S HA 0.186 4.656 4.470 -0.000 0.000 0.178 133 S C 0.213 174.813 174.600 0.000 0.000 1.493 133 S CA -0.559 57.641 58.200 0.001 0.000 1.266 133 S CB 0.743 63.944 63.200 0.002 0.000 1.232 133 S HN 0.532 nan 8.310 nan 0.000 0.406 134 T N 0.074 114.628 114.554 -0.000 0.000 3.330 134 T HA 0.453 4.802 4.350 -0.000 0.000 0.240 134 T C 0.096 174.796 174.700 -0.001 0.000 0.988 134 T CA 0.447 62.547 62.100 -0.001 0.000 1.253 134 T CB 0.561 69.428 68.868 -0.001 0.000 1.163 134 T HN 0.436 nan 8.240 nan 0.000 0.382 135 S N -0.203 115.496 115.700 -0.002 0.000 2.572 135 S HA 0.697 5.167 4.470 -0.000 0.000 0.274 135 S C -0.109 174.489 174.600 -0.003 0.000 1.150 135 S CA -0.206 57.993 58.200 -0.002 0.000 0.944 135 S CB 1.205 64.404 63.200 -0.002 0.000 1.071 135 S HN 0.780 nan 8.310 nan 0.000 0.479 136 G N 1.946 110.744 108.800 -0.003 0.000 3.286 136 G HA2 0.828 4.788 3.960 -0.000 0.000 0.166 136 G HA3 0.828 4.788 3.960 -0.000 0.000 0.166 136 G C 0.602 175.499 174.900 -0.005 0.000 1.155 136 G CA 0.108 45.205 45.100 -0.005 0.000 0.871 136 G HN 1.677 nan 8.290 nan 0.000 0.637 137 G N -1.869 106.927 108.800 -0.006 0.000 1.828 137 G HA2 0.092 4.051 3.960 -0.000 0.000 0.128 137 G HA3 0.092 4.051 3.960 -0.000 0.000 0.128 137 G C 0.654 175.549 174.900 -0.007 0.000 2.299 137 G CA 0.962 46.059 45.100 -0.005 0.000 1.389 137 G HN 1.078 nan 8.290 nan 0.000 0.437 138 T N 0.675 115.223 114.554 -0.010 0.000 3.030 138 T HA 0.820 5.170 4.350 -0.000 0.000 0.274 138 T C 0.249 174.933 174.700 -0.028 0.000 1.187 138 T CA 0.996 63.087 62.100 -0.016 0.000 0.949 138 T CB 0.856 69.716 68.868 -0.013 0.000 2.268 138 T HN 2.205 nan 8.240 nan 0.000 0.554 139 A N -0.730 122.065 122.820 -0.041 0.000 2.592 139 A HA 0.647 4.967 4.320 -0.000 0.000 0.300 139 A C -1.441 176.090 177.584 -0.090 0.000 0.994 139 A CA -0.365 51.635 52.037 -0.063 0.000 0.707 139 A CB 0.042 18.994 19.000 -0.078 0.000 1.273 139 A HN 1.176 nan 8.150 nan 0.000 0.413 140 A N 0.929 123.699 122.820 -0.083 0.000 2.380 140 A HA 0.972 5.292 4.320 -0.000 0.000 0.315 140 A C -0.437 177.079 177.584 -0.113 0.000 1.101 140 A CA -0.439 51.544 52.037 -0.091 0.000 0.771 140 A CB 0.911 19.900 19.000 -0.018 0.000 1.287 140 A HN 1.339 nan 8.150 nan 0.000 0.436 141 L N 0.477 121.620 121.223 -0.134 0.000 3.146 141 L HA 0.920 5.259 4.340 -0.000 0.000 0.229 141 L C 0.588 177.497 176.870 0.066 0.000 2.007 141 L CA -0.263 54.517 54.840 -0.099 0.000 2.100 141 L CB 0.966 42.842 42.059 -0.305 0.000 2.137 141 L HN 1.444 nan 8.230 nan 0.000 0.564 142 G N -0.883 108.042 108.800 0.209 0.000 2.453 142 G HA2 0.043 4.003 3.960 -0.000 0.000 0.665 142 G HA3 0.043 4.003 3.960 -0.000 0.000 0.665 142 G C -0.860 174.228 174.900 0.313 0.000 1.411 142 G CA -0.629 44.710 45.100 0.398 0.000 0.889 142 G HN 0.635 nan 8.290 nan 0.000 0.651 143 c N 0.176 118.931 118.600 0.258 0.000 2.186 143 c HA 0.933 5.503 4.570 -0.000 0.000 0.297 143 c C 0.544 174.695 174.090 0.101 0.000 2.822 143 c CA -0.096 56.283 56.329 0.083 0.000 1.799 143 c CB 0.238 42.677 42.510 -0.118 0.000 2.015 143 c HN 1.173 nan 8.230 nan 0.000 0.418 144 L N -1.344 119.901 121.223 0.036 0.000 2.794 144 L HA 0.616 4.956 4.340 -0.000 0.000 0.261 144 L C -1.558 175.299 176.870 -0.022 0.000 0.989 144 L CA -0.040 54.837 54.840 0.063 0.000 0.900 144 L CB 1.873 44.031 42.059 0.164 0.000 1.473 144 L HN 0.424 nan 8.230 nan 0.000 0.414 145 V N 2.994 122.906 119.914 -0.005 0.000 2.419 145 V HA 0.549 4.669 4.120 -0.000 0.000 0.287 145 V C -0.613 175.507 176.094 0.043 0.000 1.017 145 V CA -0.644 61.604 62.300 -0.087 0.000 0.844 145 V CB 1.573 33.255 31.823 -0.235 0.000 1.011 145 V HN 0.652 nan 8.190 nan 0.000 0.429 146 K N 3.087 123.543 120.400 0.093 0.000 2.378 146 K HA 0.461 4.781 4.320 -0.000 0.000 0.252 146 K C -1.104 175.649 176.600 0.255 0.000 0.931 146 K CA -0.564 55.848 56.287 0.208 0.000 0.794 146 K CB 1.378 34.007 32.500 0.216 0.000 1.181 146 K HN 0.696 nan 8.250 nan 0.000 0.425 147 D N 2.901 123.478 120.400 0.294 0.000 4.028 147 D HA -0.235 4.404 4.640 -0.000 0.000 0.233 147 D C -1.317 175.190 176.300 0.344 0.000 1.080 147 D CA 1.538 55.683 54.000 0.242 0.000 1.181 147 D CB -0.617 40.277 40.800 0.156 0.000 0.815 147 D HN 0.509 nan 8.370 nan 0.000 0.401 148 Y N -0.047 120.339 120.300 0.144 0.000 2.638 148 Y HA 0.788 5.338 4.550 -0.000 0.000 0.335 148 Y C -1.830 174.272 175.900 0.337 0.000 1.155 148 Y CA -1.720 56.492 58.100 0.186 0.000 1.046 148 Y CB 1.296 39.771 38.460 0.024 0.000 1.303 148 Y HN 0.088 nan 8.280 nan 0.000 0.460 149 F N 3.134 123.229 119.950 0.243 0.000 2.639 149 F HA 0.587 5.114 4.527 -0.000 0.000 0.326 149 F C -2.607 173.394 175.800 0.335 0.000 1.150 149 F CA -1.679 56.424 58.000 0.170 0.000 1.057 149 F CB 2.481 41.497 39.000 0.026 0.000 1.300 149 F HN 0.389 nan 8.300 nan 0.000 0.486 150 P HA 0.277 nan 4.420 nan 0.000 0.207 150 P C -0.744 176.602 177.300 0.077 0.000 1.109 150 P CA 0.701 63.617 63.100 -0.306 0.000 0.736 150 P CB 1.070 32.602 31.700 -0.280 0.000 0.912 151 E N -1.806 118.447 120.200 0.089 0.000 2.459 151 E HA 0.482 4.832 4.350 -0.000 0.000 0.275 151 E C -2.596 174.098 176.600 0.156 0.000 0.987 151 E CA -1.838 54.621 56.400 0.099 0.000 0.828 151 E CB 1.714 31.321 29.700 -0.155 0.000 1.428 151 E HN 0.164 nan 8.360 nan 0.000 0.457 152 P HA 0.289 nan 4.420 nan 0.000 0.292 152 P C -0.903 176.443 177.300 0.077 0.000 1.300 152 P CA -0.673 62.466 63.100 0.064 0.000 0.900 152 P CB 1.446 33.160 31.700 0.024 0.000 1.139 153 V N 2.451 122.334 119.914 -0.052 0.000 2.293 153 V HA 0.342 4.462 4.120 -0.000 0.000 0.275 153 V C -0.194 175.843 176.094 -0.094 0.000 1.021 153 V CA -0.306 61.904 62.300 -0.151 0.000 0.815 153 V CB 0.317 31.851 31.823 -0.482 0.000 1.025 153 V HN 0.772 nan 8.190 nan 0.000 0.448 154 T N 3.741 118.262 114.554 -0.054 0.000 2.817 154 T HA 0.564 4.914 4.350 -0.000 0.000 0.293 154 T C -0.387 174.266 174.700 -0.077 0.000 0.964 154 T CA -0.446 61.627 62.100 -0.045 0.000 1.085 154 T CB 1.427 70.283 68.868 -0.019 0.000 0.921 154 T HN 0.900 nan 8.240 nan 0.000 0.502 155 V N 3.808 123.674 119.914 -0.080 0.000 2.443 155 V HA 0.641 4.761 4.120 -0.000 0.000 0.293 155 V C 0.119 176.140 176.094 -0.122 0.000 1.021 155 V CA -0.219 61.997 62.300 -0.139 0.000 0.848 155 V CB 1.238 32.960 31.823 -0.167 0.000 0.998 155 V HN 1.315 nan 8.190 nan 0.000 0.424 156 S N 5.449 121.058 115.700 -0.152 0.000 2.590 156 S HA 0.734 5.204 4.470 -0.000 0.000 0.282 156 S C -0.967 173.504 174.600 -0.215 0.000 1.136 156 S CA -0.698 57.460 58.200 -0.070 0.000 1.030 156 S CB 1.141 64.331 63.200 -0.016 0.000 1.195 156 S HN 0.771 nan 8.310 nan 0.000 0.506 157 W N 2.029 123.323 121.300 -0.010 0.000 2.968 157 W HA 0.415 5.074 4.660 -0.000 0.000 0.337 157 W C -0.727 175.767 176.519 -0.041 0.000 1.060 157 W CA -0.340 56.996 57.345 -0.015 0.000 1.240 157 W CB 0.907 30.363 29.460 -0.006 0.000 1.370 157 W HN 0.936 nan 8.180 nan 0.000 0.459 158 N N 2.302 121.094 118.700 0.153 0.000 2.664 158 N HA -0.313 4.427 4.740 -0.000 0.000 0.296 158 N C 0.328 175.861 175.510 0.039 0.000 1.153 158 N CA 1.599 54.690 53.050 0.068 0.000 0.765 158 N CB -1.373 37.147 38.487 0.055 0.000 0.962 158 N HN 1.105 nan 8.380 nan 0.000 0.564 159 S N -1.138 114.572 115.700 0.017 0.000 3.521 159 S HA -0.159 4.311 4.470 -0.000 0.000 0.362 159 S C 1.123 175.736 174.600 0.022 0.000 1.044 159 S CA 1.630 59.836 58.200 0.010 0.000 1.091 159 S CB -2.135 61.068 63.200 0.005 0.000 0.908 159 S HN 2.434 nan 8.310 nan 0.000 0.473 160 G N -0.836 107.989 108.800 0.042 0.000 2.350 160 G HA2 0.105 4.064 3.960 -0.000 0.000 0.298 160 G HA3 0.105 4.064 3.960 -0.000 0.000 0.298 160 G C 0.689 175.615 174.900 0.043 0.000 1.037 160 G CA 0.784 45.916 45.100 0.053 0.000 1.074 160 G HN 1.977 nan 8.290 nan 0.000 0.511 161 A N -0.230 122.618 122.820 0.047 0.000 1.944 161 A HA 0.696 5.016 4.320 -0.000 0.000 0.209 161 A C 1.350 178.938 177.584 0.007 0.000 1.328 161 A CA 1.116 53.163 52.037 0.017 0.000 0.693 161 A CB -0.030 18.970 19.000 0.000 0.000 0.994 161 A HN 1.469 nan 8.150 nan 0.000 0.485 162 L N -0.229 120.997 121.223 0.005 0.000 2.483 162 L HA 0.374 4.714 4.340 -0.000 0.000 0.275 162 L C 0.997 177.865 176.870 -0.004 0.000 1.220 162 L CA 1.635 56.451 54.840 -0.041 0.000 0.833 162 L CB 1.195 43.175 42.059 -0.130 0.000 1.102 162 L HN 0.464 nan 8.230 nan 0.000 0.490 163 T N -0.198 114.329 114.554 -0.046 0.000 3.646 163 T HA 0.102 4.452 4.350 -0.000 0.000 0.213 163 T C 0.090 174.742 174.700 -0.080 0.000 0.860 163 T CA 0.424 62.503 62.100 -0.035 0.000 1.045 163 T CB -0.433 68.426 68.868 -0.016 0.000 1.057 163 T HN 0.532 nan 8.240 nan 0.000 0.340 164 S N 1.598 117.253 115.700 -0.074 0.000 2.560 164 S HA 0.464 4.934 4.470 -0.000 0.000 0.323 164 S C 1.120 175.651 174.600 -0.114 0.000 1.191 164 S CA 0.578 58.727 58.200 -0.085 0.000 1.231 164 S CB -0.108 63.060 63.200 -0.053 0.000 1.224 164 S HN 1.076 nan 8.310 nan 0.000 0.545 165 G N 1.768 110.456 108.800 -0.187 0.000 3.033 165 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.208 165 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.208 165 G C 0.065 174.746 174.900 -0.366 0.000 1.006 165 G CA -0.251 44.717 45.100 -0.221 0.000 0.808 165 G HN 0.689 nan 8.290 nan 0.000 0.499 166 V N 1.758 121.476 119.914 -0.328 0.000 2.673 166 V HA 0.519 4.639 4.120 -0.000 0.000 0.303 166 V C 0.083 175.907 176.094 -0.450 0.000 1.046 166 V CA 0.520 62.681 62.300 -0.231 0.000 1.126 166 V CB 0.545 32.358 31.823 -0.016 0.000 0.934 166 V HN 0.444 nan 8.190 nan 0.000 0.487 167 H N 2.738 121.801 119.070 -0.011 0.000 2.562 167 H HA 0.274 4.830 4.556 -0.000 0.000 0.230 167 H C -0.109 175.065 175.328 -0.256 0.000 1.415 167 H CA -0.510 55.425 56.048 -0.189 0.000 1.454 167 H CB 0.717 30.312 29.762 -0.278 0.000 1.716 167 H HN 0.677 nan 8.280 nan 0.000 0.538 168 T N 2.199 116.748 114.554 -0.008 0.000 2.829 168 T HA 0.015 4.365 4.350 -0.000 0.000 0.293 168 T C 0.228 174.891 174.700 -0.061 0.000 0.970 168 T CA 0.476 62.603 62.100 0.044 0.000 1.168 168 T CB -0.062 68.842 68.868 0.059 0.000 0.911 168 T HN 0.187 nan 8.240 nan 0.000 0.535 169 F N 4.325 124.333 119.950 0.097 0.000 2.370 169 F HA 0.388 4.915 4.527 -0.000 0.000 0.324 169 F C -1.575 174.261 175.800 0.060 0.000 1.116 169 F CA -2.429 55.618 58.000 0.078 0.000 1.123 169 F CB 0.284 39.329 39.000 0.075 0.000 1.238 169 F HN 0.358 nan 8.300 nan 0.000 0.536 170 P HA 0.205 nan 4.420 nan 0.000 0.271 170 P C -1.026 176.366 177.300 0.154 0.000 1.216 170 P CA -0.387 62.801 63.100 0.146 0.000 0.771 170 P CB 0.529 32.302 31.700 0.122 0.000 0.864 171 A N 2.926 125.808 122.820 0.102 0.000 2.483 171 A HA 0.437 4.756 4.320 -0.000 0.000 0.238 171 A C 0.101 177.770 177.584 0.142 0.000 1.070 171 A CA 0.017 52.128 52.037 0.124 0.000 0.770 171 A CB -0.239 18.764 19.000 0.005 0.000 1.008 171 A HN 0.458 nan 8.150 nan 0.000 0.497 172 V N 0.875 120.901 119.914 0.187 0.000 2.638 172 V HA 0.462 4.581 4.120 -0.000 0.000 0.306 172 V C -0.320 175.877 176.094 0.171 0.000 1.052 172 V CA -1.298 61.103 62.300 0.168 0.000 0.885 172 V CB 1.452 33.340 31.823 0.108 0.000 0.999 172 V HN 0.677 nan 8.190 nan 0.000 0.424 173 L N 3.943 125.253 121.223 0.144 0.000 2.562 173 L HA 0.216 4.555 4.340 -0.000 0.000 0.271 173 L C 1.008 177.888 176.870 0.017 0.000 1.167 173 L CA 0.963 55.822 54.840 0.032 0.000 0.917 173 L CB 0.015 42.080 42.059 0.011 0.000 1.187 173 L HN 0.951 nan 8.230 nan 0.000 0.482 174 Q N 1.840 121.636 119.800 -0.007 0.000 2.495 174 Q HA 0.140 4.480 4.340 -0.000 0.000 0.556 174 Q C 0.857 176.849 176.000 -0.013 0.000 1.059 174 Q CA 0.402 56.206 55.803 0.002 0.000 0.593 174 Q CB 0.205 28.948 28.738 0.009 0.000 4.372 174 Q HN 0.665 nan 8.270 nan 0.000 0.292 175 S N -0.708 114.979 115.700 -0.020 0.000 2.691 175 S HA 0.002 4.471 4.470 -0.000 0.000 0.258 175 S C 1.330 175.904 174.600 -0.044 0.000 1.078 175 S CA 0.263 58.446 58.200 -0.028 0.000 1.000 175 S CB 0.428 63.618 63.200 -0.018 0.000 0.942 175 S HN 0.478 nan 8.310 nan 0.000 0.521 176 S N 1.633 117.308 115.700 -0.042 0.000 2.723 176 S HA 0.253 4.722 4.470 -0.000 0.000 0.231 176 S C 1.386 175.927 174.600 -0.099 0.000 0.967 176 S CA 0.622 58.789 58.200 -0.055 0.000 0.958 176 S CB -0.804 62.378 63.200 -0.030 0.000 0.778 176 S HN 0.884 nan 8.310 nan 0.000 0.537 177 G N 0.560 109.291 108.800 -0.115 0.000 2.249 177 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.273 177 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.273 177 G C -0.281 174.504 174.900 -0.191 0.000 1.036 177 G CA 0.522 45.516 45.100 -0.175 0.000 0.824 177 G HN 0.626 nan 8.290 nan 0.000 0.504 178 L N -1.116 120.022 121.223 -0.141 0.000 2.436 178 L HA 0.555 4.894 4.340 -0.000 0.000 0.268 178 L C 0.217 176.978 176.870 -0.183 0.000 0.974 178 L CA -1.603 53.168 54.840 -0.115 0.000 0.826 178 L CB 1.313 43.359 42.059 -0.021 0.000 1.291 178 L HN 0.066 nan 8.230 nan 0.000 0.406 179 Y N 0.727 120.882 120.300 -0.242 0.000 2.335 179 Y HA 0.445 4.995 4.550 -0.000 0.000 0.348 179 Y C 0.863 176.662 175.900 -0.167 0.000 1.280 179 Y CA 0.173 58.077 58.100 -0.327 0.000 1.504 179 Y CB 0.877 38.943 38.460 -0.657 0.000 1.366 179 Y HN 0.529 nan 8.280 nan 0.000 0.621 180 S N 0.297 116.156 115.700 0.264 0.000 2.550 180 S HA 0.604 5.074 4.470 -0.000 0.000 0.270 180 S C -0.889 173.897 174.600 0.309 0.000 1.145 180 S CA -0.575 57.840 58.200 0.358 0.000 0.852 180 S CB 1.044 64.370 63.200 0.210 0.000 1.119 180 S HN 0.542 nan 8.310 nan 0.000 0.465 181 L N 1.985 123.361 121.223 0.256 0.000 2.666 181 L HA 0.857 5.197 4.340 -0.000 0.000 0.213 181 L C -0.351 176.613 176.870 0.157 0.000 1.734 181 L CA 0.314 55.266 54.840 0.187 0.000 2.979 181 L CB 0.599 42.720 42.059 0.103 0.000 2.784 181 L HN 0.809 nan 8.230 nan 0.000 0.797 182 S N -0.956 114.840 115.700 0.161 0.000 3.085 182 S HA 0.031 4.501 4.470 -0.000 0.000 0.251 182 S C -1.152 173.653 174.600 0.341 0.000 0.426 182 S CA 0.039 58.349 58.200 0.184 0.000 0.738 182 S CB -1.025 62.206 63.200 0.052 0.000 0.732 182 S HN 0.654 nan 8.310 nan 0.000 0.702 183 S N 4.877 120.745 115.700 0.281 0.000 2.532 183 S HA 0.643 5.113 4.470 -0.000 0.000 0.256 183 S C 0.412 175.270 174.600 0.430 0.000 1.298 183 S CA 0.068 58.467 58.200 0.332 0.000 1.166 183 S CB 0.153 63.470 63.200 0.195 0.000 1.022 183 S HN 1.490 nan 8.310 nan 0.000 0.480 184 V N 2.896 123.070 119.914 0.432 0.000 3.653 184 V HA 0.931 5.051 4.120 -0.000 0.000 0.282 184 V C 0.337 176.572 176.094 0.235 0.000 0.993 184 V CA -0.398 62.108 62.300 0.342 0.000 0.986 184 V CB 1.089 33.105 31.823 0.322 0.000 1.249 184 V HN 0.712 nan 8.190 nan 0.000 0.423 185 V N -0.907 119.030 119.914 0.038 0.000 3.022 185 V HA 0.554 4.674 4.120 -0.000 0.000 0.272 185 V C -0.830 175.165 176.094 -0.166 0.000 1.584 185 V CA 0.525 62.724 62.300 -0.169 0.000 0.974 185 V CB 1.925 33.417 31.823 -0.552 0.000 1.219 185 V HN 1.498 nan 8.190 nan 0.000 0.450 186 T N 4.763 119.243 114.554 -0.123 0.000 2.812 186 T HA 0.814 5.163 4.350 -0.000 0.000 0.282 186 T C -1.616 173.037 174.700 -0.079 0.000 0.990 186 T CA -0.062 61.987 62.100 -0.085 0.000 0.960 186 T CB 1.227 70.091 68.868 -0.007 0.000 0.948 186 T HN 1.335 nan 8.240 nan 0.000 0.438 187 V N 7.113 126.976 119.914 -0.085 0.000 3.077 187 V HA 0.657 4.777 4.120 -0.000 0.000 0.299 187 V C -2.501 173.571 176.094 -0.037 0.000 1.276 187 V CA -2.096 60.184 62.300 -0.034 0.000 0.993 187 V CB 2.943 34.790 31.823 0.041 0.000 1.076 187 V HN 0.798 nan 8.190 nan 0.000 0.434 188 P HA 0.153 nan 4.420 nan 0.000 0.270 188 P C 0.327 177.621 177.300 -0.010 0.000 1.223 188 P CA 0.132 63.225 63.100 -0.011 0.000 0.785 188 P CB 0.779 32.478 31.700 -0.002 0.000 0.923 189 S N 0.300 115.993 115.700 -0.012 0.000 2.603 189 S HA -0.044 4.425 4.470 -0.000 0.000 0.229 189 S C 1.680 176.284 174.600 0.006 0.000 0.972 189 S CA 0.598 58.794 58.200 -0.006 0.000 0.935 189 S CB -0.708 62.486 63.200 -0.009 0.000 0.769 189 S HN 0.463 nan 8.310 nan 0.000 0.536 190 S N 1.459 117.164 115.700 0.008 0.000 2.474 190 S HA -0.037 4.433 4.470 -0.000 0.000 0.235 190 S C 1.688 176.300 174.600 0.020 0.000 0.997 190 S CA 0.942 59.149 58.200 0.012 0.000 0.949 190 S CB -0.028 63.177 63.200 0.009 0.000 0.766 190 S HN 0.713 nan 8.310 nan 0.000 0.517 191 S N -0.333 115.386 115.700 0.032 0.000 2.847 191 S HA 0.300 4.770 4.470 -0.000 0.000 0.254 191 S C 0.919 175.568 174.600 0.083 0.000 1.039 191 S CA -0.418 57.811 58.200 0.050 0.000 1.113 191 S CB -0.167 63.063 63.200 0.051 0.000 1.092 191 S HN 0.227 nan 8.310 nan 0.000 0.620 192 L N 2.533 123.793 121.223 0.062 0.000 2.465 192 L HA 0.366 4.706 4.340 -0.000 0.000 0.224 192 L C 1.830 178.737 176.870 0.062 0.000 1.145 192 L CA 1.467 56.346 54.840 0.065 0.000 0.834 192 L CB -0.626 41.442 42.059 0.015 0.000 0.944 192 L HN 0.495 nan 8.230 nan 0.000 0.451 193 G N -2.211 106.618 108.800 0.049 0.000 2.576 193 G HA2 -0.083 3.876 3.960 -0.000 0.000 0.210 193 G HA3 -0.083 3.876 3.960 -0.000 0.000 0.210 193 G C 1.149 176.072 174.900 0.039 0.000 1.143 193 G CA 0.673 45.796 45.100 0.039 0.000 0.819 193 G HN 0.419 nan 8.290 nan 0.000 0.534 194 T N -2.056 112.521 114.554 0.038 0.000 3.186 194 T HA 0.472 4.822 4.350 -0.000 0.000 0.257 194 T C 0.234 174.949 174.700 0.026 0.000 1.029 194 T CA -0.220 61.896 62.100 0.028 0.000 0.916 194 T CB 0.428 69.306 68.868 0.018 0.000 1.041 194 T HN 0.270 nan 8.240 nan 0.000 0.562 195 Q N 0.965 120.791 119.800 0.043 0.000 2.686 195 Q HA 0.335 4.675 4.340 -0.000 0.000 0.266 195 Q C -1.491 174.558 176.000 0.082 0.000 0.965 195 Q CA -0.508 55.313 55.803 0.029 0.000 0.894 195 Q CB 1.898 30.623 28.738 -0.023 0.000 1.583 195 Q HN 0.477 nan 8.270 nan 0.000 0.405 196 T N -0.845 113.750 114.554 0.069 0.000 2.943 196 T HA 0.590 4.940 4.350 -0.000 0.000 0.284 196 T C -0.818 173.963 174.700 0.135 0.000 1.015 196 T CA -0.333 61.858 62.100 0.153 0.000 1.042 196 T CB 0.728 69.670 68.868 0.123 0.000 1.055 196 T HN 0.400 nan 8.240 nan 0.000 0.500 197 Y N 1.130 121.507 120.300 0.130 0.000 2.504 197 Y HA 0.536 5.085 4.550 -0.000 0.000 0.339 197 Y C -0.139 175.996 175.900 0.392 0.000 0.974 197 Y CA -1.185 57.068 58.100 0.256 0.000 1.232 197 Y CB 0.483 39.057 38.460 0.190 0.000 1.108 197 Y HN 0.515 nan 8.280 nan 0.000 0.509 198 I N 4.381 125.186 120.570 0.393 0.000 2.437 198 I HA 0.282 4.452 4.170 -0.000 0.000 0.279 198 I C -0.324 175.827 176.117 0.058 0.000 1.028 198 I CA -0.736 60.676 61.300 0.187 0.000 1.142 198 I CB 0.588 38.642 38.000 0.089 0.000 1.266 198 I HN 0.526 nan 8.210 nan 0.000 0.461 199 c N 4.196 122.629 118.600 -0.277 0.000 2.405 199 c HA 0.597 5.167 4.570 -0.000 0.000 0.365 199 c C 0.178 174.074 174.090 -0.324 0.000 1.233 199 c CA -0.562 55.406 56.329 -0.602 0.000 2.230 199 c CB 0.642 42.373 42.510 -1.298 0.000 2.443 199 c HN 0.838 nan 8.230 nan 0.000 0.556 200 N N 2.781 121.319 118.700 -0.269 0.000 2.776 200 N HA 0.321 5.060 4.740 -0.000 0.000 0.245 200 N C -0.628 174.785 175.510 -0.163 0.000 1.121 200 N CA -0.325 52.625 53.050 -0.167 0.000 0.852 200 N CB 0.873 39.300 38.487 -0.099 0.000 1.142 200 N HN 0.610 nan 8.380 nan 0.000 0.514 201 V N 1.696 121.505 119.914 -0.175 0.000 3.096 201 V HA 0.186 4.305 4.120 -0.000 0.000 0.306 201 V C 0.486 176.522 176.094 -0.097 0.000 1.088 201 V CA -0.159 62.049 62.300 -0.153 0.000 1.129 201 V CB 0.699 32.419 31.823 -0.172 0.000 1.014 201 V HN 0.733 nan 8.190 nan 0.000 0.486 202 N N 1.035 119.691 118.700 -0.074 0.000 2.369 202 N HA 0.278 5.018 4.740 -0.000 0.000 0.287 202 N C -1.370 174.156 175.510 0.028 0.000 1.067 202 N CA -0.514 52.519 53.050 -0.029 0.000 0.888 202 N CB 1.626 40.097 38.487 -0.026 0.000 1.616 202 N HN 0.920 nan 8.380 nan 0.000 0.482 203 H N 2.969 121.991 119.070 -0.081 0.000 2.917 203 H HA 0.179 4.734 4.556 -0.000 0.000 0.279 203 H C 0.341 175.655 175.328 -0.023 0.000 1.211 203 H CA -0.275 55.736 56.048 -0.061 0.000 1.534 203 H CB 1.040 30.749 29.762 -0.088 0.000 1.581 203 H HN 0.582 nan 8.280 nan 0.000 0.510 204 K N 3.729 124.083 120.400 -0.076 0.000 2.063 204 K HA -0.058 4.262 4.320 -0.000 0.000 0.208 204 K C -1.034 175.443 176.600 -0.206 0.000 1.048 204 K CA 1.500 57.717 56.287 -0.116 0.000 0.928 204 K CB -0.375 32.094 32.500 -0.052 0.000 0.713 204 K HN 0.426 nan 8.250 nan 0.000 0.442 205 P HA -0.193 nan 4.420 nan 0.000 0.216 205 P C 0.591 177.734 177.300 -0.262 0.000 1.167 205 P CA 1.876 64.813 63.100 -0.272 0.000 0.914 205 P CB -0.015 31.518 31.700 -0.278 0.000 0.793 206 S N -1.791 113.654 115.700 -0.424 0.000 2.489 206 S HA 0.180 4.649 4.470 -0.000 0.000 0.237 206 S C 0.533 175.051 174.600 -0.137 0.000 1.220 206 S CA -0.620 57.472 58.200 -0.180 0.000 1.231 206 S CB -1.493 61.681 63.200 -0.044 0.000 0.900 206 S HN -0.009 nan 8.310 nan 0.000 0.492 207 N N 2.094 120.708 118.700 -0.143 0.000 2.628 207 N HA -0.135 4.605 4.740 -0.000 0.000 0.250 207 N C -0.603 174.879 175.510 -0.048 0.000 1.045 207 N CA 1.319 54.319 53.050 -0.082 0.000 0.782 207 N CB -1.186 37.266 38.487 -0.058 0.000 0.989 207 N HN 0.647 nan 8.380 nan 0.000 0.547 208 T N 0.775 115.311 114.554 -0.030 0.000 2.834 208 T HA 0.136 4.486 4.350 -0.000 0.000 0.298 208 T C 0.909 175.593 174.700 -0.027 0.000 0.966 208 T CA 0.054 62.148 62.100 -0.011 0.000 1.141 208 T CB 1.375 70.257 68.868 0.023 0.000 0.905 208 T HN 0.075 nan 8.240 nan 0.000 0.535 209 K N 4.091 124.468 120.400 -0.038 0.000 2.579 209 K HA 0.443 4.763 4.320 -0.000 0.000 0.225 209 K C -0.553 176.012 176.600 -0.058 0.000 0.992 209 K CA -0.781 55.478 56.287 -0.048 0.000 1.018 209 K CB 0.193 32.670 32.500 -0.039 0.000 1.249 209 K HN 0.470 nan 8.250 nan 0.000 0.489 210 V N -0.662 119.205 119.914 -0.079 0.000 3.193 210 V HA 0.725 4.844 4.120 -0.000 0.000 0.320 210 V C -0.550 175.488 176.094 -0.094 0.000 1.112 210 V CA -0.381 61.864 62.300 -0.091 0.000 1.026 210 V CB 2.010 33.760 31.823 -0.122 0.000 1.128 210 V HN 0.627 nan 8.190 nan 0.000 0.452 211 D N -0.607 119.741 120.400 -0.087 0.000 3.118 211 D HA 0.222 4.862 4.640 -0.000 0.000 0.352 211 D C -0.686 175.579 176.300 -0.058 0.000 1.498 211 D CA -0.327 53.627 54.000 -0.075 0.000 0.759 211 D CB 0.321 41.092 40.800 -0.048 0.000 1.251 211 D HN 0.418 nan 8.370 nan 0.000 0.504 212 K N 1.975 122.330 120.400 -0.075 0.000 2.363 212 K HA 0.119 4.439 4.320 -0.000 0.000 0.289 212 K C 0.581 177.189 176.600 0.015 0.000 1.063 212 K CA -0.040 56.227 56.287 -0.033 0.000 0.967 212 K CB 0.592 33.063 32.500 -0.048 0.000 0.987 212 K HN 0.339 nan 8.250 nan 0.000 0.473 213 K N 0.009 120.445 120.400 0.060 0.000 2.138 213 K HA 0.316 4.636 4.320 -0.000 0.000 0.251 213 K C -0.359 176.338 176.600 0.162 0.000 1.015 213 K CA -0.747 55.617 56.287 0.128 0.000 0.917 213 K CB 0.700 33.267 32.500 0.113 0.000 1.021 213 K HN 0.047 nan 8.250 nan 0.000 0.485 214 V N 2.287 122.339 119.914 0.230 0.000 2.385 214 V HA 0.108 4.228 4.120 -0.000 0.000 0.277 214 V C -0.186 176.003 176.094 0.159 0.000 1.012 214 V CA -0.889 61.527 62.300 0.193 0.000 0.832 214 V CB 0.619 32.577 31.823 0.225 0.000 1.028 214 V HN 0.960 nan 8.190 nan 0.000 0.436 215 E N 6.724 126.992 120.200 0.113 0.000 2.322 215 E HA 0.465 4.815 4.350 -0.000 0.000 0.257 215 E C -2.425 174.209 176.600 0.058 0.000 1.155 215 E CA -1.634 54.820 56.400 0.089 0.000 0.936 215 E CB 0.674 30.419 29.700 0.074 0.000 1.130 215 E HN 0.347 nan 8.360 nan 0.000 0.465 216 P HA 0.131 nan 4.420 nan 0.000 0.271 216 P C -0.385 176.928 177.300 0.021 0.000 1.228 216 P CA 0.475 63.589 63.100 0.024 0.000 0.797 216 P CB -0.003 31.712 31.700 0.024 0.000 0.914 217 K N 0.000 120.407 120.400 0.012 0.000 2.780 217 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 217 K CA 0.000 nan 56.287 nan 0.000 0.838 217 K CB 0.000 nan 32.500 nan 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543