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 2x7l_1_F DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPSS VSEPVGGTVT IKcQASQSIS SWLSWYQQKP GQPPKLLIYD DATA SEQUENCE ASNLASGVPS RFMGSGSGTE YTLTISGVQR EDAATYYcLG GYPAASYRTA DATA SEQUENCE FGGGTELEII RTVAAPSVFI FPPSDEQLKS GTASVVcLLN NFYPREAKVQ DATA SEQUENCE WKVDNALQSG NSQESVTEQD SKDSTYSLSS TLTLSKADYE KHKVYAcEVT DATA SEQUENCE HQGLSSPVTK SFNRGEC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.626 176.600 0.043 0.000 1.382 1 E CA 0.000 56.436 56.400 0.060 0.000 0.976 1 E CB 0.000 29.743 29.700 0.072 0.000 0.812 2 L N 2.633 123.880 121.223 0.040 0.000 2.426 2 L HA 0.559 4.899 4.340 0.000 0.000 0.271 2 L C -0.668 176.168 176.870 -0.056 0.000 1.169 2 L CA -0.226 54.559 54.840 -0.091 0.000 0.836 2 L CB 1.399 43.357 42.059 -0.168 0.000 1.112 2 L HN 0.114 nan 8.230 nan 0.000 0.465 3 V N 5.649 125.522 119.914 -0.068 0.000 2.789 3 V HA 0.475 4.595 4.120 0.000 0.000 0.311 3 V C -0.139 175.942 176.094 -0.022 0.000 1.073 3 V CA -0.795 61.491 62.300 -0.024 0.000 0.921 3 V CB 2.200 34.023 31.823 0.000 0.000 1.009 3 V HN 0.712 nan 8.190 nan 0.000 0.426 4 M N 2.751 122.355 119.600 0.006 0.000 2.227 4 M HA 0.445 4.925 4.480 0.000 0.000 0.335 4 M C -0.264 176.069 176.300 0.055 0.000 1.053 4 M CA -0.338 54.973 55.300 0.019 0.000 0.973 4 M CB 1.302 33.902 32.600 0.001 0.000 1.623 4 M HN 0.521 nan 8.290 nan 0.000 0.434 5 T N 2.859 117.453 114.554 0.067 0.000 3.042 5 T HA 0.325 4.675 4.350 0.000 0.000 0.356 5 T C -0.064 174.698 174.700 0.104 0.000 1.233 5 T CA -0.353 61.793 62.100 0.078 0.000 1.038 5 T CB 0.316 69.222 68.868 0.064 0.000 1.089 5 T HN 0.566 nan 8.240 nan 0.000 0.531 6 Q N 3.055 122.920 119.800 0.109 0.000 2.279 6 Q HA 0.476 4.816 4.340 0.000 0.000 0.256 6 Q C -0.330 175.737 176.000 0.112 0.000 0.937 6 Q CA -0.400 55.486 55.803 0.138 0.000 0.933 6 Q CB 0.487 29.308 28.738 0.138 0.000 1.189 6 Q HN 0.653 nan 8.270 nan 0.000 0.417 7 T N 2.559 117.187 114.554 0.123 0.000 2.921 7 T HA 0.659 5.009 4.350 0.000 0.000 0.297 7 T C -2.730 172.016 174.700 0.076 0.000 1.013 7 T CA -1.785 60.365 62.100 0.084 0.000 0.990 7 T CB 1.729 70.638 68.868 0.069 0.000 1.023 7 T HN 0.413 nan 8.240 nan 0.000 0.447 8 P HA 0.427 nan 4.420 nan 0.000 0.297 8 P C 0.649 177.972 177.300 0.037 0.000 1.307 8 P CA -0.563 62.559 63.100 0.036 0.000 0.773 8 P CB 0.905 32.618 31.700 0.021 0.000 1.265 9 S N -1.425 114.293 115.700 0.030 0.000 2.357 9 S HA 0.016 4.486 4.470 0.000 0.000 0.221 9 S C 1.141 175.754 174.600 0.023 0.000 1.031 9 S CA 0.960 59.174 58.200 0.024 0.000 0.982 9 S CB -0.278 62.937 63.200 0.024 0.000 0.853 9 S HN 0.656 nan 8.310 nan 0.000 0.458 10 S N -0.568 115.148 115.700 0.025 0.000 2.627 10 S HA 0.724 5.194 4.470 0.000 0.000 0.283 10 S C -1.577 173.038 174.600 0.025 0.000 1.127 10 S CA -0.587 57.632 58.200 0.031 0.000 0.863 10 S CB 2.017 65.236 63.200 0.033 0.000 1.121 10 S HN 0.157 nan 8.310 nan 0.000 0.479 11 V N 2.263 122.194 119.914 0.029 0.000 2.882 11 V HA 0.682 4.802 4.120 0.000 0.000 0.295 11 V C -1.421 174.691 176.094 0.031 0.000 1.273 11 V CA -0.275 62.035 62.300 0.016 0.000 0.949 11 V CB 1.940 33.755 31.823 -0.012 0.000 1.071 11 V HN 0.983 nan 8.190 nan 0.000 0.432 12 S N 4.911 120.631 115.700 0.033 0.000 2.501 12 S HA 0.917 5.387 4.470 0.000 0.000 0.301 12 S C -0.871 173.746 174.600 0.029 0.000 1.096 12 S CA -0.630 57.602 58.200 0.054 0.000 1.063 12 S CB 1.825 65.070 63.200 0.074 0.000 1.042 12 S HN 0.930 nan 8.310 nan 0.000 0.494 13 E N 1.767 121.983 120.200 0.026 0.000 2.381 13 E HA 0.421 4.771 4.350 0.000 0.000 0.286 13 E C -3.014 173.578 176.600 -0.014 0.000 0.960 13 E CA -1.602 54.796 56.400 -0.004 0.000 0.793 13 E CB 1.764 31.443 29.700 -0.035 0.000 1.225 13 E HN 0.291 nan 8.360 nan 0.000 0.420 14 P HA 0.118 nan 4.420 nan 0.000 0.274 14 P C -0.279 176.990 177.300 -0.052 0.000 1.256 14 P CA -0.455 62.622 63.100 -0.039 0.000 0.795 14 P CB 0.575 32.257 31.700 -0.030 0.000 1.038 15 V N 0.674 120.552 119.914 -0.060 0.000 2.655 15 V HA 0.308 4.428 4.120 0.000 0.000 0.300 15 V C 1.775 177.838 176.094 -0.052 0.000 1.044 15 V CA 1.935 64.201 62.300 -0.058 0.000 1.095 15 V CB -0.421 31.368 31.823 -0.057 0.000 0.952 15 V HN 1.096 nan 8.190 nan 0.000 0.485 16 G N 3.905 112.671 108.800 -0.058 0.000 2.420 16 G HA2 -0.170 3.790 3.960 0.000 0.000 0.221 16 G HA3 -0.170 3.790 3.960 0.000 0.000 0.221 16 G C 0.744 175.604 174.900 -0.067 0.000 1.117 16 G CA 0.082 45.148 45.100 -0.057 0.000 0.657 16 G HN 1.455 nan 8.290 nan 0.000 0.512 17 G N 0.706 109.468 108.800 -0.064 0.000 2.568 17 G HA2 0.492 4.452 3.960 0.000 0.000 0.231 17 G HA3 0.492 4.452 3.960 0.000 0.000 0.231 17 G C 0.464 175.309 174.900 -0.092 0.000 1.261 17 G CA 1.635 46.694 45.100 -0.067 0.000 0.855 17 G HN 1.615 nan 8.290 nan 0.000 0.576 18 T N -1.212 113.285 114.554 -0.094 0.000 2.823 18 T HA 0.597 4.947 4.350 0.000 0.000 0.279 18 T C -0.257 174.363 174.700 -0.133 0.000 0.998 18 T CA -0.767 61.258 62.100 -0.125 0.000 0.994 18 T CB 1.553 70.348 68.868 -0.122 0.000 0.960 18 T HN 0.522 nan 8.240 nan 0.000 0.448 19 V N 3.464 123.270 119.914 -0.181 0.000 2.667 19 V HA 0.788 4.908 4.120 0.000 0.000 0.308 19 V C 0.318 176.284 176.094 -0.213 0.000 1.048 19 V CA -0.981 61.205 62.300 -0.190 0.000 0.928 19 V CB 1.857 33.549 31.823 -0.218 0.000 1.004 19 V HN 1.176 nan 8.190 nan 0.000 0.444 20 T N 1.040 115.487 114.554 -0.178 0.000 2.965 20 T HA 0.763 5.113 4.350 0.000 0.000 0.306 20 T C -0.953 173.660 174.700 -0.144 0.000 0.991 20 T CA -0.345 61.653 62.100 -0.170 0.000 1.001 20 T CB 0.726 69.525 68.868 -0.115 0.000 0.984 20 T HN 0.296 nan 8.240 nan 0.000 0.446 21 I N 2.557 123.004 120.570 -0.206 0.000 2.377 21 I HA 0.557 4.727 4.170 0.000 0.000 0.293 21 I C 0.127 176.269 176.117 0.042 0.000 0.987 21 I CA -0.761 60.487 61.300 -0.087 0.000 1.185 21 I CB 1.652 39.619 38.000 -0.055 0.000 1.341 21 I HN 0.469 nan 8.210 nan 0.000 0.455 22 K N 5.345 125.854 120.400 0.182 0.000 2.221 22 K HA 0.595 4.915 4.320 0.000 0.000 0.258 22 K C -1.819 174.990 176.600 0.349 0.000 0.944 22 K CA -0.328 56.114 56.287 0.257 0.000 0.823 22 K CB 1.762 34.342 32.500 0.134 0.000 1.113 22 K HN 0.733 nan 8.250 nan 0.000 0.431 23 c N 3.333 122.182 118.600 0.414 0.000 2.369 23 c HA 0.325 4.895 4.570 0.000 0.000 0.322 23 c C -0.496 173.756 174.090 0.271 0.000 1.258 23 c CA -0.629 55.876 56.329 0.293 0.000 1.487 23 c CB 1.090 43.697 42.510 0.162 0.000 2.165 23 c HN 0.801 nan 8.230 nan 0.000 0.483 24 Q N 2.637 122.542 119.800 0.174 0.000 2.425 24 Q HA 0.609 4.949 4.340 0.000 0.000 0.254 24 Q C -0.181 175.886 176.000 0.112 0.000 1.032 24 Q CA -0.034 55.852 55.803 0.138 0.000 0.798 24 Q CB 1.022 29.814 28.738 0.089 0.000 1.210 24 Q HN 0.860 nan 8.270 nan 0.000 0.491 25 A N 2.830 125.744 122.820 0.157 0.000 2.511 25 A HA 0.224 4.544 4.320 0.000 0.000 0.242 25 A C 0.924 178.522 177.584 0.024 0.000 1.069 25 A CA 0.538 52.630 52.037 0.092 0.000 0.763 25 A CB 0.419 19.541 19.000 0.204 0.000 1.001 25 A HN 0.851 nan 8.150 nan 0.000 0.498 26 S N 1.157 116.832 115.700 -0.041 0.000 2.558 26 S HA 0.164 4.634 4.470 0.000 0.000 0.217 26 S C 0.689 175.237 174.600 -0.086 0.000 0.975 26 S CA 0.937 59.107 58.200 -0.050 0.000 0.912 26 S CB -0.226 62.943 63.200 -0.052 0.000 0.776 26 S HN 0.813 nan 8.310 nan 0.000 0.526 27 Q N -0.816 118.892 119.800 -0.153 0.000 2.854 27 Q HA 0.422 4.762 4.340 0.000 0.000 0.331 27 Q C 1.047 176.995 176.000 -0.087 0.000 0.859 27 Q CA 0.095 55.795 55.803 -0.172 0.000 0.787 27 Q CB 1.127 29.606 28.738 -0.432 0.000 1.410 27 Q HN 0.202 nan 8.270 nan 0.000 0.510 28 S N 0.524 116.244 115.700 0.034 0.000 2.490 28 S HA -0.243 4.227 4.470 0.000 0.000 0.243 28 S C 0.596 175.299 174.600 0.171 0.000 1.052 28 S CA 1.526 59.811 58.200 0.142 0.000 1.254 28 S CB -0.836 62.504 63.200 0.234 0.000 1.191 28 S HN 0.672 nan 8.310 nan 0.000 0.422 29 I N 1.450 122.187 120.570 0.278 0.000 8.240 29 I HA -0.226 3.944 4.170 0.000 0.000 0.126 29 I C 0.932 177.174 176.117 0.207 0.000 1.791 29 I CA 0.087 61.580 61.300 0.322 0.000 2.143 29 I CB -1.481 36.622 38.000 0.171 0.000 3.682 29 I HN 0.464 nan 8.210 nan 0.000 0.201 30 S N 3.348 119.043 115.700 -0.008 0.000 2.303 30 S HA 0.013 4.483 4.470 0.000 0.000 0.170 30 S C 1.254 175.867 174.600 0.021 0.000 1.226 30 S CA 0.838 58.981 58.200 -0.095 0.000 1.750 30 S CB 0.017 63.000 63.200 -0.361 0.000 0.714 30 S HN 0.733 nan 8.310 nan 0.000 0.383 31 S N 0.259 115.905 115.700 -0.089 0.000 2.634 31 S HA 0.177 4.647 4.470 0.000 0.000 0.221 31 S C 0.003 174.719 174.600 0.194 0.000 0.952 31 S CA -0.350 57.883 58.200 0.054 0.000 0.930 31 S CB -0.377 62.831 63.200 0.013 0.000 0.780 31 S HN 0.466 nan 8.310 nan 0.000 0.498 32 W N 2.136 123.455 121.300 0.033 0.000 3.168 32 W HA 0.269 4.929 4.660 0.000 0.000 0.332 32 W C 0.004 176.466 176.519 -0.096 0.000 1.193 32 W CA -0.467 56.894 57.345 0.026 0.000 1.746 32 W CB -0.173 29.335 29.460 0.080 0.000 0.907 32 W HN 0.211 nan 8.180 nan 0.000 0.726 33 L N 0.888 122.162 121.223 0.085 0.000 2.422 33 L HA 0.503 4.843 4.340 0.000 0.000 0.264 33 L C -0.338 176.468 176.870 -0.105 0.000 0.984 33 L CA -0.313 54.423 54.840 -0.173 0.000 0.819 33 L CB 1.759 43.490 42.059 -0.545 0.000 1.330 33 L HN -0.213 nan 8.230 nan 0.000 0.410 34 S N 1.562 117.134 115.700 -0.212 0.000 2.549 34 S HA 0.671 5.141 4.470 0.000 0.000 0.280 34 S C -1.699 172.613 174.600 -0.480 0.000 1.109 34 S CA -0.701 57.366 58.200 -0.222 0.000 0.905 34 S CB 1.064 64.207 63.200 -0.094 0.000 1.081 34 S HN 0.552 nan 8.310 nan 0.000 0.477 35 W N 1.130 122.224 121.300 -0.344 0.000 2.529 35 W HA 0.673 5.333 4.660 -0.000 0.000 0.321 35 W C -1.265 174.966 176.519 -0.480 0.000 1.047 35 W CA -0.513 56.698 57.345 -0.223 0.000 1.216 35 W CB 1.141 30.605 29.460 0.008 0.000 1.357 35 W HN 0.660 nan 8.180 nan 0.000 0.489 36 Y N 1.230 121.807 120.300 0.462 0.000 2.425 36 Y HA 0.321 4.871 4.550 0.000 0.000 0.344 36 Y C -0.058 175.954 175.900 0.187 0.000 0.969 36 Y CA -1.442 56.821 58.100 0.271 0.000 1.052 36 Y CB 1.855 40.432 38.460 0.195 0.000 1.215 36 Y HN 0.301 nan 8.280 nan 0.000 0.451 37 Q N 3.271 123.112 119.800 0.068 0.000 2.271 37 Q HA 0.329 4.669 4.340 0.000 0.000 0.258 37 Q C -1.270 174.645 176.000 -0.141 0.000 0.936 37 Q CA -0.740 54.833 55.803 -0.383 0.000 0.909 37 Q CB 1.587 30.062 28.738 -0.439 0.000 1.253 37 Q HN 0.815 nan 8.270 nan 0.000 0.440 38 Q N 4.229 123.947 119.800 -0.137 0.000 2.397 38 Q HA 0.286 4.626 4.340 0.000 0.000 0.260 38 Q C -1.374 174.608 176.000 -0.030 0.000 1.002 38 Q CA -0.431 55.355 55.803 -0.027 0.000 0.716 38 Q CB 1.232 30.006 28.738 0.059 0.000 1.258 38 Q HN 0.555 nan 8.270 nan 0.000 0.477 39 K N 3.640 124.017 120.400 -0.037 0.000 2.258 39 K HA 0.303 4.623 4.320 0.000 0.000 0.264 39 K C -2.222 174.377 176.600 -0.002 0.000 1.007 39 K CA -1.452 54.826 56.287 -0.016 0.000 0.941 39 K CB 0.511 33.001 32.500 -0.016 0.000 0.966 39 K HN 0.446 nan 8.250 nan 0.000 0.480 40 P HA -0.036 nan 4.420 nan 0.000 0.268 40 P C -0.040 177.260 177.300 0.001 0.000 1.205 40 P CA 0.215 63.323 63.100 0.013 0.000 0.771 40 P CB 0.443 32.158 31.700 0.025 0.000 0.858 41 G N 1.722 110.519 108.800 -0.005 0.000 2.370 41 G HA2 -0.240 3.720 3.960 0.000 0.000 0.293 41 G HA3 -0.240 3.720 3.960 0.000 0.000 0.293 41 G C -0.272 174.616 174.900 -0.021 0.000 0.992 41 G CA 0.116 45.208 45.100 -0.014 0.000 1.247 41 G HN 0.765 nan 8.290 nan 0.000 0.505 42 Q N -0.560 119.222 119.800 -0.030 0.000 2.479 42 Q HA 0.399 4.739 4.340 0.000 0.000 0.276 42 Q C -2.756 173.213 176.000 -0.053 0.000 0.989 42 Q CA -1.597 54.185 55.803 -0.035 0.000 0.864 42 Q CB 2.961 31.683 28.738 -0.027 0.000 1.444 42 Q HN 0.252 nan 8.270 nan 0.000 0.388 43 P HA 0.315 nan 4.420 nan 0.000 0.279 43 P C -2.604 174.649 177.300 -0.077 0.000 1.239 43 P CA -1.266 61.784 63.100 -0.084 0.000 0.789 43 P CB 0.028 31.683 31.700 -0.075 0.000 0.933 44 P HA 0.049 nan 4.420 nan 0.000 0.267 44 P C -0.053 177.256 177.300 0.015 0.000 1.195 44 P CA 0.447 63.507 63.100 -0.067 0.000 0.773 44 P CB 0.348 31.938 31.700 -0.185 0.000 0.837 45 K N 2.445 122.902 120.400 0.096 0.000 2.292 45 K HA 0.360 4.680 4.320 0.000 0.000 0.257 45 K C -0.782 175.976 176.600 0.263 0.000 0.940 45 K CA -1.015 55.342 56.287 0.118 0.000 0.811 45 K CB 1.121 33.633 32.500 0.020 0.000 1.120 45 K HN 0.400 nan 8.250 nan 0.000 0.428 46 L N 5.489 126.890 121.223 0.296 0.000 2.367 46 L HA 0.138 4.478 4.340 0.000 0.000 0.275 46 L C 0.454 177.344 176.870 0.033 0.000 1.129 46 L CA 0.248 55.203 54.840 0.192 0.000 0.839 46 L CB 0.431 42.635 42.059 0.242 0.000 1.133 46 L HN 0.741 nan 8.230 nan 0.000 0.453 47 L N 5.244 126.441 121.223 -0.044 0.000 2.453 47 L HA 0.330 4.670 4.340 0.000 0.000 0.190 47 L C -0.106 176.782 176.870 0.031 0.000 1.093 47 L CA -0.166 54.631 54.840 -0.072 0.000 0.834 47 L CB -0.004 41.970 42.059 -0.142 0.000 1.090 47 L HN 0.411 nan 8.230 nan 0.000 0.489 48 I N 0.402 121.015 120.570 0.072 0.000 2.465 48 I HA 0.308 4.478 4.170 0.000 0.000 0.291 48 I C -0.951 175.214 176.117 0.080 0.000 1.014 48 I CA -0.685 60.664 61.300 0.081 0.000 1.093 48 I CB 1.533 39.654 38.000 0.202 0.000 1.267 48 I HN 0.073 nan 8.210 nan 0.000 0.431 49 Y N 2.221 122.557 120.300 0.060 0.000 2.630 49 Y HA 0.536 5.086 4.550 -0.000 0.000 0.337 49 Y C 0.198 176.157 175.900 0.097 0.000 1.051 49 Y CA -1.399 56.733 58.100 0.053 0.000 1.121 49 Y CB 0.586 39.083 38.460 0.061 0.000 1.299 49 Y HN 0.558 nan 8.280 nan 0.000 0.498 50 D N 1.155 121.706 120.400 0.252 0.000 2.706 50 D HA -0.302 4.338 4.640 0.000 0.000 0.230 50 D C 1.301 177.642 176.300 0.069 0.000 1.184 50 D CA 1.601 55.713 54.000 0.186 0.000 0.628 50 D CB -1.049 39.910 40.800 0.265 0.000 1.019 50 D HN 1.307 nan 8.370 nan 0.000 0.415 51 A N -1.022 121.854 122.820 0.095 0.000 4.488 51 A HA -0.412 3.908 4.320 0.000 0.000 0.251 51 A C 1.778 179.461 177.584 0.164 0.000 0.621 51 A CA 3.151 55.295 52.037 0.177 0.000 1.120 51 A CB -1.745 17.416 19.000 0.268 0.000 1.151 51 A HN 1.197 nan 8.150 nan 0.000 0.664 52 S N -1.266 114.446 115.700 0.021 0.000 2.817 52 S HA 0.261 4.731 4.470 0.000 0.000 0.262 52 S C -0.156 174.376 174.600 -0.114 0.000 1.051 52 S CA 0.180 58.373 58.200 -0.012 0.000 1.185 52 S CB -0.254 62.951 63.200 0.008 0.000 1.152 52 S HN 0.831 nan 8.310 nan 0.000 0.653 53 N N 2.864 121.373 118.700 -0.319 0.000 2.372 53 N HA 0.529 5.269 4.740 0.000 0.000 0.291 53 N C -0.960 174.269 175.510 -0.468 0.000 1.024 53 N CA -0.742 52.047 53.050 -0.435 0.000 0.873 53 N CB 2.163 40.274 38.487 -0.626 0.000 1.206 53 N HN 0.253 nan 8.380 nan 0.000 0.486 54 L N -0.588 120.562 121.223 -0.121 0.000 2.326 54 L HA 0.690 5.030 4.340 0.000 0.000 0.278 54 L C 0.655 177.653 176.870 0.214 0.000 1.092 54 L CA -0.810 54.050 54.840 0.033 0.000 0.810 54 L CB 0.193 42.291 42.059 0.065 0.000 1.153 54 L HN 0.593 nan 8.230 nan 0.000 0.439 55 A N 2.467 125.445 122.820 0.263 0.000 2.429 55 A HA 0.447 4.767 4.320 0.000 0.000 0.242 55 A C 0.720 178.386 177.584 0.136 0.000 1.088 55 A CA -0.180 52.007 52.037 0.251 0.000 0.784 55 A CB -0.224 18.872 19.000 0.160 0.000 1.038 55 A HN 0.881 nan 8.150 nan 0.000 0.501 56 S N -0.600 115.158 115.700 0.096 0.000 2.576 56 S HA 0.475 4.945 4.470 0.000 0.000 0.276 56 S C 1.474 176.100 174.600 0.044 0.000 1.339 56 S CA 0.776 59.015 58.200 0.065 0.000 1.039 56 S CB 0.823 64.052 63.200 0.048 0.000 0.902 56 S HN 2.130 nan 8.310 nan 0.000 0.516 57 G N 1.424 110.248 108.800 0.039 0.000 2.579 57 G HA2 -0.281 3.679 3.960 0.000 0.000 0.222 57 G HA3 -0.281 3.679 3.960 0.000 0.000 0.222 57 G C 0.152 175.068 174.900 0.027 0.000 1.201 57 G CA -0.071 45.046 45.100 0.028 0.000 0.710 57 G HN 0.900 nan 8.290 nan 0.000 0.516 58 V N 4.561 124.483 119.914 0.012 0.000 2.584 58 V HA 0.353 4.473 4.120 0.000 0.000 0.303 58 V C -0.817 175.321 176.094 0.074 0.000 1.035 58 V CA -0.109 62.179 62.300 -0.020 0.000 1.172 58 V CB 0.435 32.203 31.823 -0.092 0.000 0.896 58 V HN 0.516 nan 8.190 nan 0.000 0.486 59 P HA 0.186 nan 4.420 nan 0.000 0.277 59 P C 0.956 178.406 177.300 0.250 0.000 1.240 59 P CA -0.275 62.947 63.100 0.204 0.000 0.798 59 P CB 1.102 32.937 31.700 0.225 0.000 0.979 60 S N 3.234 119.017 115.700 0.137 0.000 2.400 60 S HA -0.295 4.175 4.470 0.000 0.000 0.234 60 S C 1.678 176.315 174.600 0.061 0.000 1.049 60 S CA 1.547 59.800 58.200 0.088 0.000 1.039 60 S CB -1.113 62.115 63.200 0.046 0.000 0.856 60 S HN 0.679 nan 8.310 nan 0.000 0.465 61 R N 0.423 120.938 120.500 0.025 0.000 2.303 61 R HA 0.048 4.388 4.340 0.000 0.000 0.225 61 R C -0.373 175.765 176.300 -0.269 0.000 1.114 61 R CA 0.608 56.628 56.100 -0.135 0.000 1.007 61 R CB -0.721 29.453 30.300 -0.210 0.000 0.861 61 R HN 0.436 nan 8.270 nan 0.000 0.471 62 F N 1.555 121.486 119.950 -0.031 0.000 2.411 62 F HA 0.404 4.931 4.527 -0.000 0.000 0.355 62 F C 0.136 175.894 175.800 -0.070 0.000 1.117 62 F CA -0.656 57.314 58.000 -0.050 0.000 1.139 62 F CB 1.419 40.417 39.000 -0.003 0.000 1.120 62 F HN -0.117 nan 8.300 nan 0.000 0.493 63 M N 2.638 122.238 119.600 -0.001 0.000 2.327 63 M HA 0.566 5.046 4.480 0.000 0.000 0.298 63 M C -0.118 176.125 176.300 -0.096 0.000 1.065 63 M CA -0.271 55.003 55.300 -0.043 0.000 0.916 63 M CB 2.415 34.971 32.600 -0.074 0.000 1.630 63 M HN 0.636 nan 8.290 nan 0.000 0.442 64 G N 0.758 109.531 108.800 -0.045 0.000 2.453 64 G HA2 0.850 4.810 3.960 0.000 0.000 0.323 64 G HA3 0.850 4.810 3.960 0.000 0.000 0.323 64 G C -1.208 173.722 174.900 0.050 0.000 1.198 64 G CA -0.393 44.701 45.100 -0.010 0.000 0.959 64 G HN 0.798 nan 8.290 nan 0.000 0.482 65 S N -0.591 115.186 115.700 0.129 0.000 2.655 65 S HA 0.892 5.362 4.470 0.000 0.000 0.266 65 S C -0.573 174.155 174.600 0.213 0.000 1.149 65 S CA 0.082 58.357 58.200 0.125 0.000 0.818 65 S CB 1.487 64.710 63.200 0.038 0.000 1.130 65 S HN 2.350 nan 8.310 nan 0.000 0.476 66 G N 0.008 108.858 108.800 0.083 0.000 2.473 66 G HA2 0.513 4.473 3.960 0.000 0.000 0.298 66 G HA3 0.513 4.473 3.960 0.000 0.000 0.298 66 G C -1.449 173.317 174.900 -0.223 0.000 1.575 66 G CA -0.427 44.586 45.100 -0.145 0.000 0.846 66 G HN 0.989 nan 8.290 nan 0.000 0.585 67 S N 0.596 116.097 115.700 -0.331 0.000 2.399 67 S HA 0.536 5.006 4.470 0.000 0.000 0.215 67 S C 1.279 175.729 174.600 -0.250 0.000 1.456 67 S CA 0.724 58.796 58.200 -0.214 0.000 1.199 67 S CB 0.596 63.721 63.200 -0.125 0.000 1.063 67 S HN 2.346 nan 8.310 nan 0.000 0.476 68 G N 2.778 111.442 108.800 -0.227 0.000 3.246 68 G HA2 -0.364 3.596 3.960 0.000 0.000 0.227 68 G HA3 -0.364 3.596 3.960 0.000 0.000 0.227 68 G C 0.963 175.795 174.900 -0.113 0.000 1.291 68 G CA 1.383 46.412 45.100 -0.119 0.000 0.900 68 G HN 0.628 nan 8.290 nan 0.000 0.538 69 T N 0.848 115.294 114.554 -0.181 0.000 3.087 69 T HA 0.337 4.687 4.350 0.000 0.000 0.283 69 T C -0.143 174.498 174.700 -0.099 0.000 0.956 69 T CA 0.717 62.789 62.100 -0.047 0.000 0.894 69 T CB 0.138 69.013 68.868 0.012 0.000 1.160 69 T HN 0.467 nan 8.240 nan 0.000 0.532 70 E N 1.256 121.251 120.200 -0.341 0.000 2.165 70 E HA 0.374 4.724 4.350 0.000 0.000 0.266 70 E C -1.684 174.675 176.600 -0.401 0.000 0.889 70 E CA -0.512 55.770 56.400 -0.197 0.000 0.756 70 E CB 1.818 31.455 29.700 -0.104 0.000 1.131 70 E HN 0.388 nan 8.360 nan 0.000 0.411 71 Y N 0.366 120.764 120.300 0.163 0.000 2.425 71 Y HA 0.323 4.873 4.550 0.000 0.000 0.344 71 Y C 0.445 176.568 175.900 0.372 0.000 0.969 71 Y CA -0.869 57.391 58.100 0.267 0.000 1.052 71 Y CB 2.284 40.919 38.460 0.292 0.000 1.215 71 Y HN 0.303 nan 8.280 nan 0.000 0.451 72 T N 1.435 116.218 114.554 0.381 0.000 2.841 72 T HA 0.564 4.914 4.350 0.000 0.000 0.285 72 T C -1.467 173.088 174.700 -0.242 0.000 0.991 72 T CA -0.774 61.388 62.100 0.103 0.000 0.966 72 T CB 1.145 70.017 68.868 0.005 0.000 0.962 72 T HN 0.448 nan 8.240 nan 0.000 0.438 73 L N 3.670 124.421 121.223 -0.787 0.000 2.275 73 L HA 0.669 5.009 4.340 0.000 0.000 0.288 73 L C -0.258 176.290 176.870 -0.538 0.000 1.046 73 L CA 0.164 54.384 54.840 -1.033 0.000 0.805 73 L CB 1.350 42.333 42.059 -1.792 0.000 1.193 73 L HN 0.919 nan 8.230 nan 0.000 0.426 74 T N 6.714 121.042 114.554 -0.376 0.000 3.060 74 T HA 0.455 4.805 4.350 0.000 0.000 0.367 74 T C -0.147 174.369 174.700 -0.306 0.000 1.229 74 T CA -0.155 61.775 62.100 -0.282 0.000 1.104 74 T CB -0.291 68.461 68.868 -0.194 0.000 1.083 74 T HN 0.375 nan 8.240 nan 0.000 0.524 75 I N 2.815 123.148 120.570 -0.396 0.000 2.421 75 I HA 0.215 4.385 4.170 0.000 0.000 0.291 75 I C 1.526 177.421 176.117 -0.369 0.000 1.089 75 I CA -0.159 60.810 61.300 -0.551 0.000 1.354 75 I CB 0.546 38.125 38.000 -0.701 0.000 1.413 75 I HN 0.568 nan 8.210 nan 0.000 0.513 76 S N 5.292 120.801 115.700 -0.318 0.000 2.211 76 S HA 0.100 4.570 4.470 0.000 0.000 0.158 76 S C 1.388 175.874 174.600 -0.191 0.000 1.361 76 S CA 0.301 58.376 58.200 -0.208 0.000 2.285 76 S CB -0.922 62.184 63.200 -0.156 0.000 0.432 76 S HN 0.732 nan 8.310 nan 0.000 0.351 77 G N 2.719 111.427 108.800 -0.153 0.000 2.726 77 G HA2 0.395 4.355 3.960 0.000 0.000 0.283 77 G HA3 0.395 4.355 3.960 0.000 0.000 0.283 77 G C 0.262 175.082 174.900 -0.134 0.000 0.689 77 G CA 0.053 45.082 45.100 -0.119 0.000 2.087 77 G HN 1.161 nan 8.290 nan 0.000 0.546 78 V N 0.750 120.576 119.914 -0.147 0.000 2.788 78 V HA 0.238 4.358 4.120 0.000 0.000 0.307 78 V C -0.007 176.040 176.094 -0.079 0.000 1.069 78 V CA -0.185 62.034 62.300 -0.135 0.000 1.173 78 V CB 0.587 32.331 31.823 -0.131 0.000 0.925 78 V HN 0.626 nan 8.190 nan 0.000 0.492 79 Q N 3.025 122.797 119.800 -0.047 0.000 2.359 79 Q HA 0.476 4.816 4.340 0.000 0.000 0.275 79 Q C 0.762 176.760 176.000 -0.003 0.000 1.082 79 Q CA -1.007 54.785 55.803 -0.018 0.000 0.849 79 Q CB 2.265 31.004 28.738 0.002 0.000 1.377 79 Q HN 0.767 nan 8.270 nan 0.000 0.452 80 R N 0.937 121.429 120.500 -0.014 0.000 2.119 80 R HA -0.232 4.108 4.340 0.000 0.000 0.246 80 R C 2.003 178.306 176.300 0.005 0.000 1.146 80 R CA 2.309 58.395 56.100 -0.023 0.000 0.962 80 R CB 0.064 30.339 30.300 -0.042 0.000 0.863 80 R HN 0.669 nan 8.270 nan 0.000 0.442 81 E N 0.672 120.890 120.200 0.031 0.000 2.049 81 E HA -0.245 4.105 4.350 0.000 0.000 0.198 81 E C 1.084 177.746 176.600 0.104 0.000 1.007 81 E CA 1.560 57.993 56.400 0.056 0.000 0.809 81 E CB -0.680 29.061 29.700 0.068 0.000 0.749 81 E HN 0.387 nan 8.360 nan 0.000 0.450 82 D N 2.082 122.579 120.400 0.161 0.000 2.362 82 D HA -0.089 4.551 4.640 0.000 0.000 0.215 82 D C 0.481 176.956 176.300 0.291 0.000 0.978 82 D CA 1.209 55.382 54.000 0.287 0.000 0.921 82 D CB -0.467 40.485 40.800 0.254 0.000 0.895 82 D HN 0.312 nan 8.370 nan 0.000 0.494 83 A N 0.488 123.405 122.820 0.160 0.000 2.496 83 A HA 0.448 4.768 4.320 0.000 0.000 0.278 83 A C 0.523 178.191 177.584 0.141 0.000 1.137 83 A CA 0.595 52.715 52.037 0.138 0.000 0.805 83 A CB -0.165 18.866 19.000 0.052 0.000 1.077 83 A HN 0.267 nan 8.150 nan 0.000 0.513 84 A N 1.924 124.868 122.820 0.206 0.000 2.456 84 A HA 0.710 5.030 4.320 0.000 0.000 0.294 84 A C -0.123 177.551 177.584 0.149 0.000 1.057 84 A CA 0.149 52.245 52.037 0.098 0.000 0.623 84 A CB -0.103 18.862 19.000 -0.059 0.000 1.338 84 A HN 1.807 nan 8.150 nan 0.000 0.464 85 T N -0.671 113.911 114.554 0.047 0.000 2.909 85 T HA 0.684 5.034 4.350 0.000 0.000 0.286 85 T C -1.167 173.522 174.700 -0.019 0.000 1.002 85 T CA 0.069 62.211 62.100 0.070 0.000 1.074 85 T CB 0.240 69.115 68.868 0.011 0.000 0.984 85 T HN 0.594 nan 8.240 nan 0.000 0.495 86 Y N 1.959 122.246 120.300 -0.022 0.000 2.425 86 Y HA 0.586 5.136 4.550 -0.000 0.000 0.344 86 Y C -0.737 175.192 175.900 0.048 0.000 0.969 86 Y CA -0.907 57.284 58.100 0.151 0.000 1.052 86 Y CB 1.802 40.393 38.460 0.219 0.000 1.215 86 Y HN 0.671 nan 8.280 nan 0.000 0.451 87 Y N 1.214 121.783 120.300 0.449 0.000 2.536 87 Y HA 0.619 5.169 4.550 -0.000 0.000 0.347 87 Y C -0.150 175.962 175.900 0.354 0.000 1.000 87 Y CA -1.285 57.032 58.100 0.361 0.000 1.051 87 Y CB 1.758 40.344 38.460 0.209 0.000 1.259 87 Y HN 0.739 nan 8.280 nan 0.000 0.468 88 c N 2.103 120.832 118.600 0.216 0.000 2.493 88 c HA 0.893 5.463 4.570 0.000 0.000 0.326 88 c C -1.135 172.938 174.090 -0.029 0.000 1.200 88 c CA -1.034 55.073 56.329 -0.370 0.000 1.739 88 c CB 0.675 42.423 42.510 -1.270 0.000 2.300 88 c HN 0.827 nan 8.230 nan 0.000 0.500 89 L N 3.339 124.476 121.223 -0.144 0.000 2.376 89 L HA 0.851 5.191 4.340 0.000 0.000 0.275 89 L C 0.048 176.750 176.870 -0.280 0.000 0.987 89 L CA 0.113 54.819 54.840 -0.222 0.000 0.828 89 L CB 1.428 43.409 42.059 -0.129 0.000 1.249 89 L HN 1.175 nan 8.230 nan 0.000 0.409 90 G N 2.452 111.080 108.800 -0.287 0.000 2.452 90 G HA2 0.718 4.678 3.960 0.000 0.000 0.324 90 G HA3 0.718 4.678 3.960 0.000 0.000 0.324 90 G C -0.276 174.534 174.900 -0.149 0.000 1.214 90 G CA -0.153 44.813 45.100 -0.223 0.000 0.947 90 G HN 1.290 nan 8.290 nan 0.000 0.478 91 G N -0.165 108.614 108.800 -0.035 0.000 2.526 91 G HA2 0.212 4.172 3.960 0.000 0.000 0.250 91 G HA3 0.212 4.172 3.960 0.000 0.000 0.250 91 G C -1.498 173.176 174.900 -0.376 0.000 1.289 91 G CA -0.386 44.717 45.100 0.004 0.000 0.947 91 G HN 1.328 nan 8.290 nan 0.000 0.517 92 Y N 0.751 120.676 120.300 -0.625 0.000 2.512 92 Y HA 0.618 5.168 4.550 0.000 0.000 0.348 92 Y C -1.705 173.951 175.900 -0.407 0.000 0.990 92 Y CA -1.723 55.894 58.100 -0.804 0.000 1.033 92 Y CB 2.486 40.241 38.460 -1.175 0.000 1.259 92 Y HN 0.306 nan 8.280 nan 0.000 0.461 93 P HA -0.089 nan 4.420 nan 0.000 0.218 93 P C 0.454 177.625 177.300 -0.216 0.000 1.149 93 P CA 1.797 64.665 63.100 -0.388 0.000 0.817 93 P CB 0.057 31.498 31.700 -0.432 0.000 0.785 94 A N -0.798 121.943 122.820 -0.131 0.000 2.081 94 A HA 0.371 4.691 4.320 0.000 0.000 0.213 94 A C 1.037 178.596 177.584 -0.042 0.000 1.374 94 A CA 0.649 52.687 52.037 0.002 0.000 1.203 94 A CB -1.861 17.247 19.000 0.179 0.000 0.786 94 A HN 0.309 nan 8.150 nan 0.000 0.535 95 A N -0.755 122.004 122.820 -0.102 0.000 5.938 95 A HA -0.236 4.084 4.320 0.000 0.000 0.284 95 A C 1.843 179.204 177.584 -0.371 0.000 1.994 95 A CA 1.584 53.526 52.037 -0.158 0.000 0.717 95 A CB -1.914 17.030 19.000 -0.094 0.000 1.191 95 A HN 1.865 nan 8.150 nan 0.000 0.377 96 S N -1.229 114.193 115.700 -0.463 0.000 2.481 96 S HA 0.032 4.502 4.470 0.000 0.000 0.231 96 S C 1.105 175.647 174.600 -0.096 0.000 0.996 96 S CA 1.868 59.939 58.200 -0.215 0.000 0.942 96 S CB -0.553 62.561 63.200 -0.143 0.000 0.768 96 S HN 1.678 nan 8.310 nan 0.000 0.520 97 Y N -0.801 119.510 120.300 0.018 0.000 2.531 97 Y HA 0.698 5.248 4.550 -0.000 0.000 0.249 97 Y C 0.987 176.873 175.900 -0.024 0.000 1.168 97 Y CA -0.524 57.579 58.100 0.006 0.000 1.226 97 Y CB -0.646 37.828 38.460 0.023 0.000 1.177 97 Y HN 0.380 nan 8.280 nan 0.000 0.527 98 R N 0.371 120.927 120.500 0.094 0.000 3.840 98 R HA -0.232 4.108 4.340 0.000 0.000 0.475 98 R C -0.165 176.173 176.300 0.063 0.000 0.241 98 R CA 1.480 57.591 56.100 0.019 0.000 1.492 98 R CB -2.276 28.016 30.300 -0.014 0.000 1.021 98 R HN 0.688 nan 8.270 nan 0.000 0.556 99 T N -0.522 113.989 114.554 -0.072 0.000 2.841 99 T HA 0.845 5.195 4.350 0.000 0.000 0.283 99 T C -0.471 174.117 174.700 -0.187 0.000 1.000 99 T CA 0.651 62.656 62.100 -0.159 0.000 0.977 99 T CB 1.115 69.807 68.868 -0.292 0.000 0.979 99 T HN 2.140 nan 8.240 nan 0.000 0.446 100 A N 3.617 126.305 122.820 -0.219 0.000 2.515 100 A HA 0.848 5.168 4.320 0.000 0.000 0.296 100 A C -1.416 176.003 177.584 -0.275 0.000 1.094 100 A CA -0.739 51.185 52.037 -0.189 0.000 0.718 100 A CB 1.115 20.074 19.000 -0.068 0.000 1.307 100 A HN 0.783 nan 8.150 nan 0.000 0.408 101 F N 0.540 120.476 119.950 -0.023 0.000 2.397 101 F HA 0.469 4.996 4.527 0.000 0.000 0.331 101 F C 1.735 177.568 175.800 0.055 0.000 1.090 101 F CA 0.566 58.573 58.000 0.011 0.000 1.065 101 F CB 2.064 41.067 39.000 0.005 0.000 1.184 101 F HN 0.765 nan 8.300 nan 0.000 0.499 102 G N 1.115 110.141 108.800 0.377 0.000 2.446 102 G HA2 0.109 4.069 3.960 0.000 0.000 0.217 102 G HA3 0.109 4.069 3.960 0.000 0.000 0.217 102 G C 1.304 176.343 174.900 0.232 0.000 1.168 102 G CA 0.782 46.024 45.100 0.235 0.000 0.771 102 G HN 1.321 nan 8.290 nan 0.000 0.551 103 G N -2.041 106.962 108.800 0.337 0.000 2.163 103 G HA2 0.390 4.350 3.960 0.000 0.000 0.213 103 G HA3 0.390 4.350 3.960 0.000 0.000 0.213 103 G C 0.890 175.811 174.900 0.035 0.000 0.991 103 G CA 0.513 45.749 45.100 0.226 0.000 0.653 103 G HN 2.233 nan 8.290 nan 0.000 0.518 104 G N -2.091 106.551 108.800 -0.262 0.000 2.712 104 G HA2 0.478 4.438 3.960 0.000 0.000 0.686 104 G HA3 0.478 4.438 3.960 0.000 0.000 0.686 104 G C -0.223 174.566 174.900 -0.184 0.000 1.321 104 G CA 0.819 45.569 45.100 -0.584 0.000 0.813 104 G HN 2.286 nan 8.290 nan 0.000 0.599 105 T N 0.865 115.335 114.554 -0.139 0.000 3.755 105 T HA 0.439 4.789 4.350 0.000 0.000 0.327 105 T C -0.355 174.385 174.700 0.067 0.000 0.801 105 T CA -0.127 61.977 62.100 0.008 0.000 1.026 105 T CB 0.364 69.271 68.868 0.065 0.000 1.040 105 T HN 0.659 nan 8.240 nan 0.000 0.470 106 E N 2.865 123.097 120.200 0.053 0.000 2.299 106 E HA 0.251 4.601 4.350 0.000 0.000 0.272 106 E C -0.308 176.362 176.600 0.116 0.000 1.043 106 E CA -0.480 55.978 56.400 0.097 0.000 0.895 106 E CB 1.016 30.760 29.700 0.074 0.000 1.011 106 E HN 0.418 nan 8.360 nan 0.000 0.432 107 L N 3.553 124.880 121.223 0.172 0.000 2.265 107 L HA 0.212 4.552 4.340 0.000 0.000 0.289 107 L C -0.346 176.602 176.870 0.130 0.000 1.033 107 L CA -0.171 54.746 54.840 0.129 0.000 0.814 107 L CB 1.211 43.344 42.059 0.124 0.000 1.203 107 L HN 0.429 nan 8.230 nan 0.000 0.423 108 E N 4.613 124.881 120.200 0.114 0.000 2.115 108 E HA 0.316 4.666 4.350 0.000 0.000 0.282 108 E C -0.739 175.928 176.600 0.111 0.000 0.987 108 E CA -0.683 55.808 56.400 0.151 0.000 0.797 108 E CB 0.803 30.614 29.700 0.184 0.000 1.086 108 E HN 0.673 nan 8.360 nan 0.000 0.397 109 I N 5.191 125.807 120.570 0.077 0.000 2.575 109 I HA 0.132 4.302 4.170 0.000 0.000 0.285 109 I C -0.059 176.038 176.117 -0.034 0.000 1.085 109 I CA 0.140 61.441 61.300 0.003 0.000 1.403 109 I CB 0.925 38.902 38.000 -0.038 0.000 1.409 109 I HN 0.550 nan 8.210 nan 0.000 0.557 110 I N 7.065 127.594 120.570 -0.067 0.000 2.339 110 I HA 0.447 4.617 4.170 0.000 0.000 0.290 110 I C 0.057 176.021 176.117 -0.255 0.000 0.994 110 I CA -0.672 60.563 61.300 -0.109 0.000 1.191 110 I CB 0.748 38.792 38.000 0.075 0.000 1.343 110 I HN 0.633 nan 8.210 nan 0.000 0.458 111 R N 2.737 122.891 120.500 -0.578 0.000 2.950 111 R HA 0.639 4.979 4.340 0.000 0.000 0.253 111 R C -0.006 176.170 176.300 -0.207 0.000 1.168 111 R CA -0.759 55.101 56.100 -0.399 0.000 1.014 111 R CB 0.817 30.845 30.300 -0.453 0.000 1.228 111 R HN 0.508 nan 8.270 nan 0.000 0.487 112 T N -1.021 113.494 114.554 -0.064 0.000 2.734 112 T HA 0.074 4.424 4.350 0.000 0.000 0.314 112 T C 0.377 175.192 174.700 0.192 0.000 1.057 112 T CA -0.572 61.563 62.100 0.059 0.000 1.047 112 T CB 0.744 69.634 68.868 0.036 0.000 0.991 112 T HN 0.362 nan 8.240 nan 0.000 0.540 113 V N 1.263 121.295 119.914 0.196 0.000 2.924 113 V HA 0.601 4.721 4.120 0.000 0.000 0.305 113 V C 0.395 176.632 176.094 0.239 0.000 1.073 113 V CA 0.347 62.796 62.300 0.248 0.000 1.098 113 V CB 0.550 32.455 31.823 0.137 0.000 1.000 113 V HN 1.342 nan 8.190 nan 0.000 0.484 114 A N 4.973 127.989 122.820 0.326 0.000 2.488 114 A HA 0.852 5.172 4.320 0.000 0.000 0.298 114 A C -0.425 177.371 177.584 0.353 0.000 1.044 114 A CA -0.155 52.054 52.037 0.286 0.000 0.693 114 A CB 1.543 20.701 19.000 0.263 0.000 1.272 114 A HN 1.658 nan 8.150 nan 0.000 0.402 115 A N 3.742 126.703 122.820 0.236 0.000 2.362 115 A HA 0.707 5.027 4.320 0.000 0.000 0.276 115 A C -2.363 175.272 177.584 0.086 0.000 1.153 115 A CA -1.479 50.671 52.037 0.188 0.000 0.813 115 A CB -0.282 18.785 19.000 0.112 0.000 1.081 115 A HN 0.550 nan 8.150 nan 0.000 0.507 116 P HA 0.108 nan 4.420 nan 0.000 0.271 116 P C -0.428 176.786 177.300 -0.144 0.000 1.233 116 P CA 0.108 63.099 63.100 -0.181 0.000 0.764 116 P CB 0.661 31.964 31.700 -0.662 0.000 0.825 117 S N 2.614 118.276 115.700 -0.063 0.000 2.443 117 S HA 0.169 4.639 4.470 0.000 0.000 0.284 117 S C 0.550 174.942 174.600 -0.347 0.000 1.206 117 S CA -0.478 57.609 58.200 -0.188 0.000 1.074 117 S CB -0.082 63.104 63.200 -0.024 0.000 0.963 117 S HN 0.225 nan 8.310 nan 0.000 0.501 118 V N 5.399 125.026 119.914 -0.479 0.000 2.432 118 V HA 0.478 4.598 4.120 0.000 0.000 0.275 118 V C -0.425 175.302 176.094 -0.612 0.000 1.043 118 V CA -0.378 61.680 62.300 -0.403 0.000 0.925 118 V CB 0.122 31.780 31.823 -0.276 0.000 0.985 118 V HN 0.696 nan 8.190 nan 0.000 0.466 119 F N 4.781 124.643 119.950 -0.147 0.000 2.551 119 F HA 0.720 5.247 4.527 -0.000 0.000 0.316 119 F C -0.262 175.283 175.800 -0.426 0.000 1.089 119 F CA -0.802 57.022 58.000 -0.292 0.000 0.915 119 F CB 2.035 40.870 39.000 -0.275 0.000 1.186 119 F HN 0.339 nan 8.300 nan 0.000 0.456 120 I N 2.384 122.717 120.570 -0.395 0.000 2.569 120 I HA 0.656 4.826 4.170 0.000 0.000 0.296 120 I C -1.826 173.911 176.117 -0.634 0.000 1.028 120 I CA -0.847 60.278 61.300 -0.292 0.000 1.082 120 I CB 1.195 39.225 38.000 0.051 0.000 1.264 120 I HN 0.355 nan 8.210 nan 0.000 0.429 121 F N 7.580 127.604 119.950 0.125 0.000 2.536 121 F HA 0.632 5.159 4.527 -0.000 0.000 0.322 121 F C -2.377 173.327 175.800 -0.159 0.000 1.144 121 F CA -2.047 55.939 58.000 -0.022 0.000 0.924 121 F CB 1.509 40.508 39.000 -0.002 0.000 1.181 121 F HN 0.265 nan 8.300 nan 0.000 0.438 122 P HA 0.373 nan 4.420 nan 0.000 0.284 122 P C -2.744 174.416 177.300 -0.232 0.000 1.258 122 P CA -2.164 60.637 63.100 -0.498 0.000 0.824 122 P CB 0.484 31.612 31.700 -0.953 0.000 1.038 123 P HA 0.070 nan 4.420 nan 0.000 0.267 123 P C 0.131 177.338 177.300 -0.155 0.000 1.209 123 P CA 0.173 63.111 63.100 -0.270 0.000 0.763 123 P CB -0.041 31.336 31.700 -0.538 0.000 0.816 124 S N 1.479 117.111 115.700 -0.113 0.000 2.584 124 S HA 0.035 4.505 4.470 0.000 0.000 0.270 124 S C 0.682 175.256 174.600 -0.044 0.000 1.346 124 S CA -0.246 57.916 58.200 -0.064 0.000 1.018 124 S CB 0.376 63.539 63.200 -0.061 0.000 0.899 124 S HN 0.398 nan 8.310 nan 0.000 0.542 125 D N 1.527 121.919 120.400 -0.013 0.000 2.106 125 D HA -0.228 4.412 4.640 0.000 0.000 0.191 125 D C 2.009 178.304 176.300 -0.008 0.000 0.997 125 D CA 1.562 55.565 54.000 0.004 0.000 0.834 125 D CB -0.239 40.567 40.800 0.011 0.000 0.956 125 D HN 0.832 nan 8.370 nan 0.000 0.448 126 E N 1.164 121.352 120.200 -0.020 0.000 2.118 126 E HA -0.305 4.045 4.350 0.000 0.000 0.195 126 E C 2.059 178.639 176.600 -0.033 0.000 0.992 126 E CA 1.087 57.473 56.400 -0.024 0.000 0.804 126 E CB -0.544 29.140 29.700 -0.027 0.000 0.741 126 E HN 0.462 nan 8.360 nan 0.000 0.458 127 Q N -0.157 119.613 119.800 -0.051 0.000 2.123 127 Q HA -0.070 4.270 4.340 0.000 0.000 0.199 127 Q C 2.199 178.159 176.000 -0.067 0.000 0.966 127 Q CA 0.496 56.258 55.803 -0.069 0.000 0.845 127 Q CB 0.161 28.839 28.738 -0.101 0.000 0.907 127 Q HN 0.219 nan 8.270 nan 0.000 0.439 128 L N 0.687 121.878 121.223 -0.053 0.000 2.027 128 L HA -0.085 4.255 4.340 0.000 0.000 0.206 128 L C 0.866 177.736 176.870 -0.001 0.000 1.074 128 L CA 1.598 56.424 54.840 -0.023 0.000 0.745 128 L CB -0.615 41.461 42.059 0.028 0.000 0.898 128 L HN -0.012 nan 8.230 nan 0.000 0.433 129 K N 0.016 120.416 120.400 0.001 0.000 2.449 129 K HA 0.036 4.356 4.320 0.000 0.000 0.237 129 K C 0.827 177.424 176.600 -0.006 0.000 1.265 129 K CA 0.459 56.748 56.287 0.004 0.000 1.193 129 K CB -0.204 32.300 32.500 0.006 0.000 1.515 129 K HN 0.393 nan 8.250 nan 0.000 0.259 130 S N -1.944 113.751 115.700 -0.008 0.000 3.299 130 S HA 0.174 4.644 4.470 0.000 0.000 0.213 130 S C 1.214 175.808 174.600 -0.011 0.000 0.997 130 S CA 0.058 58.250 58.200 -0.013 0.000 1.189 130 S CB 0.161 63.347 63.200 -0.025 0.000 1.106 130 S HN 0.456 nan 8.310 nan 0.000 0.403 131 G N 1.184 109.977 108.800 -0.011 0.000 2.234 131 G HA2 0.107 4.067 3.960 0.000 0.000 0.153 131 G HA3 0.107 4.067 3.960 0.000 0.000 0.153 131 G C 0.002 174.892 174.900 -0.017 0.000 1.013 131 G CA 0.418 45.515 45.100 -0.005 0.000 0.712 131 G HN 1.636 nan 8.290 nan 0.000 0.491 132 T N -1.833 112.696 114.554 -0.042 0.000 2.912 132 T HA 0.864 5.214 4.350 0.000 0.000 0.299 132 T C -0.474 174.148 174.700 -0.130 0.000 1.052 132 T CA 0.116 62.173 62.100 -0.071 0.000 0.996 132 T CB 2.417 71.244 68.868 -0.067 0.000 1.070 132 T HN 1.700 nan 8.240 nan 0.000 0.465 133 A N 1.720 124.428 122.820 -0.187 0.000 2.330 133 A HA 0.770 5.090 4.320 0.000 0.000 0.313 133 A C -0.199 177.194 177.584 -0.318 0.000 1.124 133 A CA -0.812 51.016 52.037 -0.349 0.000 0.774 133 A CB 1.323 19.967 19.000 -0.593 0.000 1.198 133 A HN 0.778 nan 8.150 nan 0.000 0.465 134 S N 1.317 116.836 115.700 -0.303 0.000 2.640 134 S HA 0.523 4.993 4.470 0.000 0.000 0.320 134 S C -0.274 174.179 174.600 -0.244 0.000 1.097 134 S CA -0.502 57.551 58.200 -0.245 0.000 1.092 134 S CB 1.135 64.240 63.200 -0.157 0.000 0.988 134 S HN 0.836 nan 8.310 nan 0.000 0.470 135 V N 2.473 122.203 119.914 -0.306 0.000 2.439 135 V HA 0.658 4.778 4.120 0.000 0.000 0.282 135 V C -0.038 176.040 176.094 -0.027 0.000 1.039 135 V CA -0.763 61.406 62.300 -0.219 0.000 0.913 135 V CB 1.224 32.838 31.823 -0.348 0.000 0.983 135 V HN 0.515 nan 8.190 nan 0.000 0.460 136 V N 3.913 123.973 119.914 0.243 0.000 2.448 136 V HA 0.405 4.525 4.120 0.000 0.000 0.295 136 V C -0.333 176.080 176.094 0.532 0.000 1.025 136 V CA -0.309 62.237 62.300 0.409 0.000 0.859 136 V CB 1.810 33.814 31.823 0.302 0.000 0.988 136 V HN 1.112 nan 8.190 nan 0.000 0.431 137 c N 7.143 126.043 118.600 0.500 0.000 2.319 137 c HA 0.633 5.203 4.570 0.000 0.000 0.323 137 c C -0.507 173.700 174.090 0.196 0.000 1.277 137 c CA -0.694 55.771 56.329 0.228 0.000 1.517 137 c CB 0.426 42.878 42.510 -0.096 0.000 2.206 137 c HN 0.821 nan 8.230 nan 0.000 0.486 138 L N 6.158 127.501 121.223 0.201 0.000 2.334 138 L HA 0.722 5.062 4.340 0.000 0.000 0.276 138 L C -1.431 175.526 176.870 0.146 0.000 1.014 138 L CA -0.468 54.516 54.840 0.238 0.000 0.815 138 L CB 1.746 44.054 42.059 0.416 0.000 1.268 138 L HN 0.671 nan 8.230 nan 0.000 0.428 139 L N 4.644 125.921 121.223 0.090 0.000 2.470 139 L HA 0.366 4.706 4.340 0.000 0.000 0.253 139 L C -0.153 176.787 176.870 0.118 0.000 1.163 139 L CA -0.104 54.694 54.840 -0.070 0.000 0.932 139 L CB 1.036 42.843 42.059 -0.419 0.000 1.213 139 L HN 0.602 nan 8.230 nan 0.000 0.485 140 N N 1.595 120.440 118.700 0.241 0.000 2.525 140 N HA 0.172 4.912 4.740 0.000 0.000 0.271 140 N C -0.105 175.597 175.510 0.320 0.000 1.194 140 N CA -0.083 53.147 53.050 0.300 0.000 0.964 140 N CB 0.478 39.164 38.487 0.332 0.000 1.126 140 N HN 0.367 nan 8.380 nan 0.000 0.452 141 N N 1.603 120.497 118.700 0.324 0.000 2.631 141 N HA -0.240 4.500 4.740 0.000 0.000 0.303 141 N C -1.619 174.100 175.510 0.348 0.000 1.241 141 N CA 1.168 54.379 53.050 0.268 0.000 0.725 141 N CB -1.146 37.440 38.487 0.165 0.000 0.989 141 N HN 0.492 nan 8.380 nan 0.000 0.548 142 F N -0.032 119.980 119.950 0.105 0.000 2.628 142 F HA 0.674 5.201 4.527 0.000 0.000 0.309 142 F C -1.455 174.498 175.800 0.256 0.000 1.108 142 F CA -1.428 56.621 58.000 0.083 0.000 0.971 142 F CB 1.120 40.001 39.000 -0.199 0.000 1.279 142 F HN 0.129 nan 8.300 nan 0.000 0.441 143 Y N 4.829 125.248 120.300 0.199 0.000 2.406 143 Y HA 0.689 5.239 4.550 0.000 0.000 0.340 143 Y C -2.722 173.397 175.900 0.365 0.000 0.975 143 Y CA -2.235 55.979 58.100 0.190 0.000 1.056 143 Y CB 2.704 41.243 38.460 0.131 0.000 1.210 143 Y HN 0.553 nan 8.280 nan 0.000 0.448 144 P HA 0.165 nan 4.420 nan 0.000 0.297 144 P C -0.084 176.981 177.300 -0.392 0.000 1.303 144 P CA -0.050 62.490 63.100 -0.934 0.000 0.753 144 P CB 1.117 32.418 31.700 -0.666 0.000 1.281 145 R N -0.920 119.242 120.500 -0.564 0.000 2.240 145 R HA -0.001 4.339 4.340 0.000 0.000 0.203 145 R C 0.084 176.295 176.300 -0.148 0.000 1.011 145 R CA 0.499 56.202 56.100 -0.662 0.000 1.007 145 R CB -0.067 29.655 30.300 -0.962 0.000 0.911 145 R HN 0.471 nan 8.270 nan 0.000 0.468 146 E N 0.302 120.469 120.200 -0.054 0.000 2.290 146 E HA 0.377 4.727 4.350 0.000 0.000 0.277 146 E C -0.917 175.796 176.600 0.188 0.000 1.035 146 E CA 0.169 56.585 56.400 0.028 0.000 0.873 146 E CB 1.639 31.317 29.700 -0.035 0.000 1.029 146 E HN 0.322 nan 8.360 nan 0.000 0.419 147 A N 3.070 125.964 122.820 0.123 0.000 2.567 147 A HA 0.632 4.952 4.320 0.000 0.000 0.291 147 A C -1.395 176.197 177.584 0.013 0.000 1.048 147 A CA -0.889 51.204 52.037 0.094 0.000 0.661 147 A CB 1.371 20.406 19.000 0.058 0.000 1.288 147 A HN 0.413 nan 8.150 nan 0.000 0.424 148 K N 0.423 120.808 120.400 -0.026 0.000 2.422 148 K HA 0.714 5.034 4.320 0.000 0.000 0.251 148 K C -1.853 174.690 176.600 -0.095 0.000 0.933 148 K CA -0.528 55.732 56.287 -0.045 0.000 0.798 148 K CB 2.358 34.839 32.500 -0.032 0.000 1.238 148 K HN 0.560 nan 8.250 nan 0.000 0.428 149 V N 4.274 124.120 119.914 -0.113 0.000 2.444 149 V HA 0.312 4.432 4.120 0.000 0.000 0.294 149 V C -0.728 175.239 176.094 -0.212 0.000 1.022 149 V CA -0.802 61.370 62.300 -0.213 0.000 0.850 149 V CB 1.653 33.321 31.823 -0.258 0.000 0.992 149 V HN 0.719 nan 8.190 nan 0.000 0.426 150 Q N 3.333 122.985 119.800 -0.247 0.000 2.293 150 Q HA 0.380 4.720 4.340 0.000 0.000 0.261 150 Q C -1.397 174.478 176.000 -0.208 0.000 0.960 150 Q CA -0.330 55.386 55.803 -0.146 0.000 0.882 150 Q CB 2.735 31.425 28.738 -0.080 0.000 1.275 150 Q HN 0.734 nan 8.270 nan 0.000 0.445 151 W N 2.493 123.801 121.300 0.013 0.000 2.294 151 W HA 0.342 5.002 4.660 -0.000 0.000 0.314 151 W C 0.131 176.663 176.519 0.022 0.000 1.044 151 W CA -0.537 56.825 57.345 0.027 0.000 1.284 151 W CB 1.197 30.679 29.460 0.035 0.000 1.231 151 W HN 0.204 nan 8.180 nan 0.000 0.419 152 K N 2.920 123.489 120.400 0.283 0.000 2.316 152 K HA 0.401 4.721 4.320 0.000 0.000 0.267 152 K C -0.809 175.878 176.600 0.145 0.000 1.025 152 K CA -0.632 55.744 56.287 0.149 0.000 0.896 152 K CB 1.532 34.066 32.500 0.057 0.000 1.124 152 K HN 0.151 nan 8.250 nan 0.000 0.451 153 V N 4.722 124.677 119.914 0.069 0.000 2.304 153 V HA 0.034 4.154 4.120 0.000 0.000 0.262 153 V C -0.443 175.538 176.094 -0.189 0.000 1.061 153 V CA -0.411 61.847 62.300 -0.069 0.000 0.872 153 V CB 0.526 32.294 31.823 -0.091 0.000 1.077 153 V HN 0.871 nan 8.190 nan 0.000 0.480 154 D N 4.577 124.856 120.400 -0.201 0.000 2.697 154 D HA -0.198 4.442 4.640 0.000 0.000 0.238 154 D C 0.736 177.002 176.300 -0.056 0.000 1.152 154 D CA 1.029 54.960 54.000 -0.114 0.000 0.666 154 D CB -1.126 39.668 40.800 -0.010 0.000 1.037 154 D HN 0.867 nan 8.370 nan 0.000 0.423 155 N N -2.694 115.977 118.700 -0.048 0.000 2.753 155 N HA -0.227 4.513 4.740 0.000 0.000 0.251 155 N C -0.216 175.286 175.510 -0.013 0.000 1.097 155 N CA 1.398 54.433 53.050 -0.024 0.000 0.786 155 N CB -1.049 37.423 38.487 -0.025 0.000 1.137 155 N HN 0.645 nan 8.380 nan 0.000 0.566 156 A N 0.185 122.995 122.820 -0.017 0.000 2.287 156 A HA 0.654 4.974 4.320 0.000 0.000 0.317 156 A C 0.311 177.901 177.584 0.011 0.000 1.220 156 A CA -0.592 51.439 52.037 -0.009 0.000 0.835 156 A CB 0.689 19.674 19.000 -0.025 0.000 1.180 156 A HN 0.228 nan 8.150 nan 0.000 0.500 157 L N 2.241 123.480 121.223 0.027 0.000 2.485 157 L HA 0.134 4.474 4.340 0.000 0.000 0.275 157 L C 0.355 177.264 176.870 0.066 0.000 1.207 157 L CA 0.088 54.961 54.840 0.055 0.000 0.855 157 L CB 0.440 42.524 42.059 0.042 0.000 1.114 157 L HN 0.638 nan 8.230 nan 0.000 0.485 158 Q N 1.002 120.872 119.800 0.117 0.000 2.377 158 Q HA 0.428 4.768 4.340 0.000 0.000 0.271 158 Q C 0.037 176.114 176.000 0.129 0.000 1.077 158 Q CA -0.202 55.667 55.803 0.111 0.000 0.820 158 Q CB 2.287 31.094 28.738 0.115 0.000 1.347 158 Q HN 0.810 nan 8.270 nan 0.000 0.444 159 S N -0.593 115.159 115.700 0.086 0.000 3.889 159 S HA 0.146 4.616 4.470 0.000 0.000 0.185 159 S C 1.503 176.142 174.600 0.065 0.000 0.937 159 S CA 0.481 58.730 58.200 0.081 0.000 0.985 159 S CB -0.686 62.547 63.200 0.056 0.000 1.299 159 S HN 0.626 nan 8.310 nan 0.000 0.673 160 G N 3.671 112.495 108.800 0.040 0.000 2.450 160 G HA2 -0.211 3.749 3.960 0.000 0.000 0.220 160 G HA3 -0.211 3.749 3.960 0.000 0.000 0.220 160 G C 1.252 176.161 174.900 0.015 0.000 1.130 160 G CA 1.177 46.293 45.100 0.027 0.000 0.760 160 G HN 0.738 nan 8.290 nan 0.000 0.557 161 N N 0.178 118.878 118.700 0.000 0.000 2.515 161 N HA 0.023 4.763 4.740 0.000 0.000 0.191 161 N C 0.546 176.020 175.510 -0.060 0.000 1.182 161 N CA 0.424 53.451 53.050 -0.037 0.000 0.879 161 N CB 0.143 38.595 38.487 -0.060 0.000 0.984 161 N HN 0.208 nan 8.380 nan 0.000 0.453 162 S N -0.375 115.330 115.700 0.008 0.000 2.638 162 S HA 0.455 4.925 4.470 0.000 0.000 0.298 162 S C -1.036 173.611 174.600 0.079 0.000 1.111 162 S CA -0.519 57.721 58.200 0.066 0.000 1.027 162 S CB 1.568 64.915 63.200 0.245 0.000 1.064 162 S HN 0.329 nan 8.310 nan 0.000 0.525 163 Q N 1.166 121.032 119.800 0.110 0.000 2.327 163 Q HA 0.339 4.679 4.340 0.000 0.000 0.265 163 Q C -1.789 174.284 176.000 0.121 0.000 0.993 163 Q CA -0.464 55.393 55.803 0.090 0.000 0.885 163 Q CB 1.959 30.728 28.738 0.051 0.000 1.379 163 Q HN 0.738 nan 8.270 nan 0.000 0.408 164 E N 0.591 120.852 120.200 0.102 0.000 2.235 164 E HA 0.697 5.047 4.350 0.000 0.000 0.265 164 E C -1.308 175.344 176.600 0.086 0.000 0.940 164 E CA -0.702 55.761 56.400 0.105 0.000 0.819 164 E CB 2.369 32.124 29.700 0.092 0.000 1.206 164 E HN 0.267 nan 8.360 nan 0.000 0.409 165 S N 1.124 116.881 115.700 0.094 0.000 2.572 165 S HA 0.418 4.888 4.470 0.000 0.000 0.274 165 S C -1.765 172.901 174.600 0.109 0.000 1.150 165 S CA -0.649 57.604 58.200 0.088 0.000 0.944 165 S CB 1.576 64.823 63.200 0.078 0.000 1.071 165 S HN 0.259 nan 8.310 nan 0.000 0.479 166 V N 4.779 124.759 119.914 0.110 0.000 2.680 166 V HA 0.790 4.910 4.120 0.000 0.000 0.309 166 V C 0.588 176.772 176.094 0.150 0.000 1.052 166 V CA -0.035 62.353 62.300 0.147 0.000 0.908 166 V CB 1.966 33.866 31.823 0.128 0.000 1.001 166 V HN 1.125 nan 8.190 nan 0.000 0.431 167 T N 3.159 117.820 114.554 0.178 0.000 2.698 167 T HA 0.395 4.745 4.350 0.000 0.000 0.295 167 T C 0.182 174.990 174.700 0.180 0.000 1.007 167 T CA -0.331 61.855 62.100 0.142 0.000 0.980 167 T CB 0.799 69.731 68.868 0.107 0.000 1.036 167 T HN 0.704 nan 8.240 nan 0.000 0.526 168 E N 0.147 120.405 120.200 0.097 0.000 2.280 168 E HA 0.179 4.529 4.350 0.000 0.000 0.261 168 E C -0.013 176.502 176.600 -0.142 0.000 1.088 168 E CA -0.524 55.919 56.400 0.071 0.000 0.915 168 E CB 0.917 30.645 29.700 0.047 0.000 1.141 168 E HN 0.698 nan 8.360 nan 0.000 0.433 169 Q N 1.254 120.872 119.800 -0.302 0.000 2.337 169 Q HA -0.041 4.299 4.340 0.000 0.000 0.270 169 Q C -0.276 175.545 176.000 -0.299 0.000 1.002 169 Q CA -0.138 55.303 55.803 -0.604 0.000 0.888 169 Q CB 0.660 29.111 28.738 -0.479 0.000 1.222 169 Q HN 0.311 nan 8.270 nan 0.000 0.400 170 D N 0.916 121.143 120.400 -0.289 0.000 2.472 170 D HA -0.067 4.573 4.640 0.000 0.000 0.237 170 D C 0.499 176.734 176.300 -0.109 0.000 1.141 170 D CA 0.381 54.291 54.000 -0.151 0.000 0.875 170 D CB 0.980 41.707 40.800 -0.122 0.000 1.192 170 D HN 0.646 nan 8.370 nan 0.000 0.450 171 S N 2.198 117.859 115.700 -0.064 0.000 2.562 171 S HA -0.057 4.413 4.470 0.000 0.000 0.221 171 S C 1.040 175.621 174.600 -0.031 0.000 0.975 171 S CA 0.403 58.581 58.200 -0.036 0.000 0.918 171 S CB 0.025 63.214 63.200 -0.017 0.000 0.772 171 S HN 0.647 nan 8.310 nan 0.000 0.531 172 K N -0.712 119.664 120.400 -0.040 0.000 2.562 172 K HA 0.363 4.683 4.320 0.000 0.000 0.218 172 K C -0.274 176.302 176.600 -0.040 0.000 1.374 172 K CA -0.060 56.208 56.287 -0.032 0.000 0.996 172 K CB 0.545 33.035 32.500 -0.017 0.000 1.127 172 K HN 0.040 nan 8.250 nan 0.000 0.603 173 D N 0.753 121.120 120.400 -0.055 0.000 2.556 173 D HA 0.111 4.751 4.640 0.000 0.000 0.237 173 D C -0.384 175.863 176.300 -0.089 0.000 1.296 173 D CA -0.104 53.864 54.000 -0.054 0.000 0.807 173 D CB 1.018 41.803 40.800 -0.025 0.000 1.084 173 D HN -0.007 nan 8.370 nan 0.000 0.510 174 S N 0.953 116.575 115.700 -0.131 0.000 3.205 174 S HA -0.210 4.260 4.470 0.000 0.000 0.399 174 S C 0.965 175.440 174.600 -0.208 0.000 1.028 174 S CA 1.226 59.309 58.200 -0.195 0.000 1.112 174 S CB -1.242 61.824 63.200 -0.223 0.000 0.878 174 S HN 0.575 nan 8.310 nan 0.000 0.487 175 T N -1.477 112.975 114.554 -0.170 0.000 2.729 175 T HA 0.639 4.989 4.350 0.000 0.000 0.298 175 T C 0.142 174.621 174.700 -0.367 0.000 1.013 175 T CA -0.315 61.719 62.100 -0.111 0.000 0.957 175 T CB 0.568 69.429 68.868 -0.011 0.000 1.130 175 T HN 0.261 nan 8.240 nan 0.000 0.526 176 Y N -1.567 118.583 120.300 -0.251 0.000 2.889 176 Y HA 0.614 5.164 4.550 -0.000 0.000 0.317 176 Y C -0.286 175.562 175.900 -0.086 0.000 1.414 176 Y CA -1.034 56.871 58.100 -0.326 0.000 1.091 176 Y CB 2.185 40.218 38.460 -0.712 0.000 1.358 176 Y HN 0.776 nan 8.280 nan 0.000 0.487 177 S N 1.036 116.949 115.700 0.355 0.000 2.586 177 S HA 0.428 4.898 4.470 0.000 0.000 0.296 177 S C -1.929 172.926 174.600 0.425 0.000 1.120 177 S CA -0.582 57.912 58.200 0.490 0.000 0.927 177 S CB 1.392 64.756 63.200 0.273 0.000 1.114 177 S HN 0.534 nan 8.310 nan 0.000 0.453 178 L N 2.267 123.723 121.223 0.389 0.000 2.313 178 L HA 0.925 5.265 4.340 0.000 0.000 0.268 178 L C -0.378 176.587 176.870 0.158 0.000 1.010 178 L CA -0.135 54.842 54.840 0.228 0.000 0.814 178 L CB 1.950 44.112 42.059 0.173 0.000 1.304 178 L HN 0.673 nan 8.230 nan 0.000 0.441 179 S N 1.658 117.443 115.700 0.142 0.000 2.779 179 S HA 0.494 4.964 4.470 0.000 0.000 0.293 179 S C -1.091 173.608 174.600 0.165 0.000 1.150 179 S CA -0.478 57.813 58.200 0.153 0.000 1.057 179 S CB 1.298 64.579 63.200 0.135 0.000 1.021 179 S HN 0.638 nan 8.310 nan 0.000 0.485 180 S N 3.134 118.965 115.700 0.218 0.000 2.489 180 S HA 0.727 5.197 4.470 0.000 0.000 0.291 180 S C -0.658 174.202 174.600 0.433 0.000 1.151 180 S CA -0.266 58.129 58.200 0.325 0.000 1.082 180 S CB 0.946 64.336 63.200 0.318 0.000 1.019 180 S HN 0.785 nan 8.310 nan 0.000 0.492 181 T N 5.179 119.911 114.554 0.297 0.000 2.864 181 T HA 0.375 4.725 4.350 0.000 0.000 0.299 181 T C -0.970 173.672 174.700 -0.098 0.000 1.011 181 T CA -0.395 61.765 62.100 0.100 0.000 0.975 181 T CB 0.859 69.755 68.868 0.046 0.000 0.962 181 T HN 0.446 nan 8.240 nan 0.000 0.448 182 L N 4.331 125.271 121.223 -0.471 0.000 2.257 182 L HA 0.563 4.903 4.340 0.000 0.000 0.290 182 L C -0.231 176.377 176.870 -0.437 0.000 1.044 182 L CA 0.283 54.701 54.840 -0.704 0.000 0.810 182 L CB 0.796 41.945 42.059 -1.517 0.000 1.193 182 L HN 0.618 nan 8.230 nan 0.000 0.425 183 T N 6.061 120.451 114.554 -0.272 0.000 2.809 183 T HA 0.689 5.039 4.350 0.000 0.000 0.284 183 T C -0.587 174.027 174.700 -0.143 0.000 0.992 183 T CA -0.459 61.525 62.100 -0.194 0.000 0.957 183 T CB 1.140 69.930 68.868 -0.131 0.000 0.942 183 T HN 0.455 nan 8.240 nan 0.000 0.439 184 L N 1.790 122.935 121.223 -0.131 0.000 2.540 184 L HA 0.566 4.906 4.340 0.000 0.000 0.256 184 L C 0.345 177.189 176.870 -0.045 0.000 1.001 184 L CA -1.043 53.758 54.840 -0.065 0.000 0.843 184 L CB 2.429 44.468 42.059 -0.033 0.000 1.436 184 L HN 0.814 nan 8.230 nan 0.000 0.410 185 S N 0.264 115.962 115.700 -0.004 0.000 2.572 185 S HA 0.004 4.474 4.470 0.000 0.000 0.267 185 S C 0.927 175.561 174.600 0.057 0.000 1.361 185 S CA 0.089 58.297 58.200 0.013 0.000 1.009 185 S CB 0.810 64.025 63.200 0.024 0.000 0.888 185 S HN 0.781 nan 8.310 nan 0.000 0.553 186 K N 1.007 121.442 120.400 0.059 0.000 2.103 186 K HA -0.168 4.152 4.320 0.000 0.000 0.207 186 K C 2.210 178.907 176.600 0.162 0.000 1.048 186 K CA 1.345 57.703 56.287 0.119 0.000 0.930 186 K CB -0.900 31.646 32.500 0.076 0.000 0.716 186 K HN 0.757 nan 8.250 nan 0.000 0.444 187 A N 1.664 124.550 122.820 0.109 0.000 1.851 187 A HA -0.228 4.092 4.320 0.000 0.000 0.216 187 A C 1.610 179.271 177.584 0.129 0.000 1.195 187 A CA 2.271 54.366 52.037 0.096 0.000 0.622 187 A CB -0.858 18.181 19.000 0.066 0.000 0.831 187 A HN 0.481 nan 8.150 nan 0.000 0.444 188 D N -2.482 118.008 120.400 0.149 0.000 2.264 188 D HA -0.094 4.546 4.640 0.000 0.000 0.208 188 D C 1.532 178.021 176.300 0.315 0.000 0.966 188 D CA 1.062 55.182 54.000 0.200 0.000 0.864 188 D CB -0.164 40.725 40.800 0.148 0.000 0.933 188 D HN 0.600 nan 8.370 nan 0.000 0.499 189 Y N 1.462 121.854 120.300 0.153 0.000 2.337 189 Y HA -0.069 4.481 4.550 0.000 0.000 0.293 189 Y C 1.783 177.834 175.900 0.253 0.000 1.123 189 Y CA 0.965 59.189 58.100 0.208 0.000 1.201 189 Y CB 0.232 38.740 38.460 0.080 0.000 1.011 189 Y HN -0.180 nan 8.280 nan 0.000 0.545 190 E N 0.569 120.833 120.200 0.106 0.000 2.107 190 E HA -0.148 4.202 4.350 0.000 0.000 0.191 190 E C 1.915 178.487 176.600 -0.047 0.000 0.982 190 E CA 1.011 57.404 56.400 -0.012 0.000 0.809 190 E CB -0.297 29.423 29.700 0.033 0.000 0.756 190 E HN 0.468 nan 8.360 nan 0.000 0.459 191 K N -0.002 120.398 120.400 -0.000 0.000 2.360 191 K HA -0.104 4.216 4.320 0.000 0.000 0.201 191 K C 0.011 176.313 176.600 -0.497 0.000 1.046 191 K CA 0.874 57.060 56.287 -0.168 0.000 0.940 191 K CB -0.076 32.376 32.500 -0.080 0.000 0.748 191 K HN 0.230 nan 8.250 nan 0.000 0.465 192 H N -1.761 117.239 119.070 -0.116 0.000 2.806 192 H HA 0.203 4.759 4.556 0.000 0.000 0.367 192 H C 0.195 175.283 175.328 -0.400 0.000 1.136 192 H CA -0.714 55.173 56.048 -0.268 0.000 1.178 192 H CB 2.058 31.610 29.762 -0.350 0.000 1.718 192 H HN -0.243 nan 8.280 nan 0.000 0.540 193 K N 1.193 121.423 120.400 -0.282 0.000 2.214 193 K HA 0.206 4.526 4.320 0.000 0.000 0.201 193 K C -0.382 176.006 176.600 -0.354 0.000 1.049 193 K CA 0.511 56.647 56.287 -0.252 0.000 0.978 193 K CB 0.752 33.164 32.500 -0.147 0.000 0.842 193 K HN 0.299 nan 8.250 nan 0.000 0.474 194 V N 2.787 122.445 119.914 -0.427 0.000 2.311 194 V HA 0.241 4.361 4.120 0.000 0.000 0.275 194 V C -1.175 174.579 176.094 -0.566 0.000 1.022 194 V CA -0.771 61.278 62.300 -0.418 0.000 0.830 194 V CB 0.453 32.145 31.823 -0.218 0.000 1.012 194 V HN 0.088 nan 8.190 nan 0.000 0.452 195 Y N 2.997 122.995 120.300 -0.504 0.000 2.326 195 Y HA 0.726 5.276 4.550 0.000 0.000 0.337 195 Y C 0.510 176.285 175.900 -0.208 0.000 1.023 195 Y CA -0.389 57.492 58.100 -0.365 0.000 1.143 195 Y CB 1.739 39.914 38.460 -0.475 0.000 1.183 195 Y HN 0.701 nan 8.280 nan 0.000 0.485 196 A N 2.043 124.957 122.820 0.158 0.000 2.401 196 A HA 0.687 5.007 4.320 0.000 0.000 0.310 196 A C -1.413 176.253 177.584 0.137 0.000 1.075 196 A CA -0.707 51.398 52.037 0.113 0.000 0.746 196 A CB 1.177 20.187 19.000 0.017 0.000 1.277 196 A HN 0.847 nan 8.150 nan 0.000 0.425 197 c N 2.005 120.567 118.600 -0.063 0.000 2.316 197 c HA 0.618 5.188 4.570 0.000 0.000 0.324 197 c C -0.264 173.648 174.090 -0.297 0.000 1.226 197 c CA -0.425 55.661 56.329 -0.405 0.000 1.450 197 c CB -0.274 41.865 42.510 -0.619 0.000 2.123 197 c HN 0.896 nan 8.230 nan 0.000 0.454 198 E N 4.281 124.314 120.200 -0.279 0.000 2.174 198 E HA 0.530 4.880 4.350 0.000 0.000 0.282 198 E C -1.216 175.254 176.600 -0.217 0.000 0.992 198 E CA -0.197 56.087 56.400 -0.193 0.000 0.803 198 E CB 1.474 31.099 29.700 -0.125 0.000 1.090 198 E HN 0.625 nan 8.360 nan 0.000 0.396 199 V N 4.057 123.862 119.914 -0.181 0.000 2.409 199 V HA 0.264 4.384 4.120 0.000 0.000 0.291 199 V C -0.049 175.978 176.094 -0.112 0.000 1.020 199 V CA -0.644 61.551 62.300 -0.176 0.000 0.848 199 V CB 1.697 33.394 31.823 -0.210 0.000 0.990 199 V HN 0.802 nan 8.190 nan 0.000 0.430 200 T N 1.115 115.618 114.554 -0.085 0.000 2.963 200 T HA 0.612 4.962 4.350 0.000 0.000 0.343 200 T C -0.747 173.966 174.700 0.023 0.000 1.146 200 T CA -0.561 61.517 62.100 -0.037 0.000 1.016 200 T CB 0.475 69.318 68.868 -0.042 0.000 1.046 200 T HN 0.712 nan 8.240 nan 0.000 0.496 201 H N 1.239 120.259 119.070 -0.084 0.000 2.747 201 H HA 0.419 4.975 4.556 -0.000 0.000 0.371 201 H C 1.058 176.371 175.328 -0.025 0.000 1.161 201 H CA -0.757 55.258 56.048 -0.055 0.000 1.167 201 H CB 2.408 32.125 29.762 -0.075 0.000 1.732 201 H HN 0.546 nan 8.280 nan 0.000 0.544 202 Q N 2.191 121.620 119.800 -0.618 0.000 2.061 202 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 202 Q C 1.491 177.327 176.000 -0.273 0.000 0.984 202 Q CA 1.883 57.436 55.803 -0.417 0.000 0.846 202 Q CB -0.383 28.093 28.738 -0.436 0.000 0.902 202 Q HN 0.953 nan 8.270 nan 0.000 0.421 203 G N 0.055 108.675 108.800 -0.300 0.000 2.679 203 G HA2 0.034 3.994 3.960 0.000 0.000 0.212 203 G HA3 0.034 3.994 3.960 0.000 0.000 0.212 203 G C 0.407 175.356 174.900 0.082 0.000 1.137 203 G CA -0.156 44.964 45.100 0.033 0.000 0.787 203 G HN 0.179 nan 8.290 nan 0.000 0.534 204 L N 1.574 122.835 121.223 0.064 0.000 2.260 204 L HA 0.185 4.525 4.340 0.000 0.000 0.289 204 L C 1.350 178.220 176.870 -0.000 0.000 1.057 204 L CA -0.547 54.317 54.840 0.040 0.000 0.811 204 L CB 1.607 43.692 42.059 0.043 0.000 1.184 204 L HN 0.089 nan 8.230 nan 0.000 0.429 205 S N 1.600 117.298 115.700 -0.003 0.000 2.365 205 S HA -0.114 4.356 4.470 0.000 0.000 0.221 205 S C 0.706 175.295 174.600 -0.018 0.000 1.037 205 S CA 1.105 59.298 58.200 -0.011 0.000 1.060 205 S CB 0.044 63.239 63.200 -0.009 0.000 0.974 205 S HN 0.665 nan 8.310 nan 0.000 0.427 206 S N 1.209 116.896 115.700 -0.022 0.000 2.526 206 S HA 0.458 4.928 4.470 0.000 0.000 0.293 206 S C -2.894 171.686 174.600 -0.035 0.000 1.092 206 S CA -1.267 56.916 58.200 -0.027 0.000 0.980 206 S CB 1.587 64.771 63.200 -0.027 0.000 1.048 206 S HN -0.000 nan 8.310 nan 0.000 0.483 207 P HA 0.032 nan 4.420 nan 0.000 0.245 207 P C -0.615 176.647 177.300 -0.064 0.000 1.347 207 P CA 0.049 63.119 63.100 -0.051 0.000 1.314 207 P CB -0.461 31.210 31.700 -0.050 0.000 1.679 208 V N 3.584 123.455 119.914 -0.072 0.000 2.584 208 V HA -0.046 4.074 4.120 0.000 0.000 0.303 208 V C 0.965 176.994 176.094 -0.107 0.000 1.035 208 V CA 1.034 63.282 62.300 -0.087 0.000 1.172 208 V CB -0.167 31.598 31.823 -0.097 0.000 0.896 208 V HN 0.395 nan 8.190 nan 0.000 0.486 209 T N 6.598 121.096 114.554 -0.095 0.000 2.792 209 T HA 0.420 4.770 4.350 0.000 0.000 0.280 209 T C -0.291 174.357 174.700 -0.086 0.000 0.990 209 T CA -0.807 61.235 62.100 -0.098 0.000 0.960 209 T CB 1.162 69.984 68.868 -0.077 0.000 0.939 209 T HN 0.455 nan 8.240 nan 0.000 0.439 210 K N 2.541 122.884 120.400 -0.094 0.000 2.292 210 K HA 0.744 5.064 4.320 0.000 0.000 0.257 210 K C -0.257 176.345 176.600 0.002 0.000 0.940 210 K CA -0.564 55.685 56.287 -0.064 0.000 0.811 210 K CB 2.002 34.437 32.500 -0.109 0.000 1.120 210 K HN 0.835 nan 8.250 nan 0.000 0.428 211 S N 1.376 117.109 115.700 0.055 0.000 2.705 211 S HA 0.816 5.286 4.470 0.000 0.000 0.280 211 S C -0.945 173.787 174.600 0.219 0.000 1.174 211 S CA -0.900 57.371 58.200 0.119 0.000 0.823 211 S CB 1.306 64.518 63.200 0.021 0.000 1.162 211 S HN 0.466 nan 8.310 nan 0.000 0.487 212 F N -0.809 119.213 119.950 0.120 0.000 2.645 212 F HA 0.764 5.291 4.527 -0.000 0.000 0.310 212 F C -1.511 174.365 175.800 0.127 0.000 1.102 212 F CA -1.040 57.031 58.000 0.120 0.000 0.952 212 F CB 1.224 40.314 39.000 0.149 0.000 1.326 212 F HN 0.552 nan 8.300 nan 0.000 0.456 213 N N 1.591 120.420 118.700 0.216 0.000 2.372 213 N HA 0.291 5.031 4.740 0.000 0.000 0.291 213 N C -1.115 174.563 175.510 0.279 0.000 1.024 213 N CA -0.806 52.299 53.050 0.091 0.000 0.873 213 N CB 2.331 40.851 38.487 0.055 0.000 1.206 213 N HN 0.693 nan 8.380 nan 0.000 0.486 214 R N 0.872 121.493 120.500 0.203 0.000 2.507 214 R HA 0.101 4.441 4.340 0.000 0.000 0.341 214 R C 1.179 177.579 176.300 0.166 0.000 0.960 214 R CA 1.384 57.638 56.100 0.257 0.000 1.032 214 R CB -0.622 29.725 30.300 0.079 0.000 0.933 214 R HN 0.941 nan 8.270 nan 0.000 0.418 215 G N 3.128 112.046 108.800 0.196 0.000 2.579 215 G HA2 -0.315 3.645 3.960 0.000 0.000 0.222 215 G HA3 -0.315 3.645 3.960 0.000 0.000 0.222 215 G C -0.307 174.660 174.900 0.111 0.000 1.201 215 G CA 0.054 45.229 45.100 0.125 0.000 0.710 215 G HN 0.642 nan 8.290 nan 0.000 0.516 216 E N 1.970 122.236 120.200 0.110 0.000 2.493 216 E HA 0.388 4.738 4.350 0.000 0.000 0.255 216 E C 0.905 177.570 176.600 0.108 0.000 0.999 216 E CA 0.319 56.773 56.400 0.090 0.000 0.934 216 E CB 0.314 30.058 29.700 0.073 0.000 0.940 216 E HN 0.877 nan 8.360 nan 0.000 0.473 217 C N 0.000 119.349 119.300 0.082 0.000 2.653 217 C HA 0.000 4.460 4.460 0.000 0.000 0.325 217 C CA 0.000 59.066 59.018 0.079 0.000 1.963 217 C CB 0.000 27.781 27.740 0.069 0.000 2.134 217 C HN 0.000 nan 8.230 nan 0.000 0.568