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 1cic_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGSE LVRPGASVKL ScKASGYTFT NYWMHWVKQR PGQGLEWIGN DATA SEQUENCE IYPGSGDSNY DEKFKSKATL TVDTSSSTAY MQLSGLTSED SAVYYcARGL DATA SEQUENCE AFYFDHWGQG TTLTVSSALT TPPSVYPLAP GCGDTTGSSV TLGcLVKGYF DATA SEQUENCE PEPVTVTWNS GSLSSSVHTF PALLQSGLYT MSSSVTVPSS TWPSETVTcS DATA SEQUENCE VAHPASSTTV DKKLEPS 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 0.000 175.975 176.000 -0.041 0.000 1.003 1 Q CA 0.000 55.792 55.803 -0.019 0.000 1.022 1 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 2 V N 3.775 123.603 119.914 -0.144 0.000 2.421 2 V HA 0.288 4.408 4.120 0.001 0.000 0.271 2 V C -0.217 175.795 176.094 -0.136 0.000 1.031 2 V CA 0.204 62.373 62.300 -0.218 0.000 1.032 2 V CB 0.655 32.021 31.823 -0.762 0.000 1.009 2 V HN 0.162 nan 8.190 nan 0.000 0.477 3 Q N 4.364 124.161 119.800 -0.004 0.000 2.337 3 Q HA 0.558 4.899 4.340 0.001 0.000 0.266 3 Q C -1.267 174.767 176.000 0.057 0.000 1.023 3 Q CA -0.867 54.947 55.803 0.018 0.000 0.829 3 Q CB 2.833 31.581 28.738 0.016 0.000 1.306 3 Q HN 0.494 nan 8.270 nan 0.000 0.449 4 L N 2.841 124.099 121.223 0.058 0.000 2.384 4 L HA 0.269 4.609 4.340 0.001 0.000 0.261 4 L C -0.578 176.317 176.870 0.043 0.000 1.024 4 L CA -0.320 54.555 54.840 0.058 0.000 0.899 4 L CB 1.393 43.486 42.059 0.056 0.000 1.243 4 L HN 0.476 nan 8.230 nan 0.000 0.449 5 Q N 2.502 122.317 119.800 0.025 0.000 2.323 5 Q HA 0.420 4.760 4.340 0.001 0.000 0.257 5 Q C -0.795 175.220 176.000 0.025 0.000 1.022 5 Q CA 0.384 56.200 55.803 0.021 0.000 0.919 5 Q CB 0.743 29.483 28.738 0.003 0.000 1.220 5 Q HN 0.443 nan 8.270 nan 0.000 0.427 6 Q N 4.092 123.918 119.800 0.043 0.000 2.365 6 Q HA 0.516 4.857 4.340 0.001 0.000 0.269 6 Q C -2.279 173.756 176.000 0.057 0.000 1.061 6 Q CA -2.344 53.497 55.803 0.063 0.000 0.816 6 Q CB 1.850 30.636 28.738 0.079 0.000 1.325 6 Q HN 0.438 nan 8.270 nan 0.000 0.446 7 P HA -0.026 nan 4.420 nan 0.000 0.272 7 P C 0.350 177.676 177.300 0.044 0.000 1.223 7 P CA 0.125 63.253 63.100 0.047 0.000 0.784 7 P CB 0.723 32.453 31.700 0.050 0.000 0.923 8 G N 1.656 110.473 108.800 0.028 0.000 2.421 8 G HA2 -0.052 3.909 3.960 0.001 0.000 0.216 8 G HA3 -0.052 3.909 3.960 0.001 0.000 0.216 8 G C 0.006 174.916 174.900 0.017 0.000 1.171 8 G CA 0.564 45.675 45.100 0.018 0.000 0.775 8 G HN 0.637 nan 8.290 nan 0.000 0.543 9 S N -1.341 114.370 115.700 0.019 0.000 2.625 9 S HA 0.668 5.138 4.470 0.001 0.000 0.271 9 S C -1.785 172.833 174.600 0.031 0.000 1.161 9 S CA -0.879 57.335 58.200 0.022 0.000 0.820 9 S CB 2.638 65.838 63.200 0.001 0.000 1.137 9 S HN 0.190 nan 8.310 nan 0.000 0.470 10 E N 0.718 120.942 120.200 0.041 0.000 2.304 10 E HA 0.459 4.809 4.350 0.001 0.000 0.277 10 E C -1.854 174.779 176.600 0.054 0.000 0.898 10 E CA -0.635 55.791 56.400 0.044 0.000 0.764 10 E CB 2.662 32.390 29.700 0.046 0.000 1.216 10 E HN 0.453 nan 8.360 nan 0.000 0.419 11 L N 3.413 124.669 121.223 0.056 0.000 2.333 11 L HA 0.623 4.964 4.340 0.001 0.000 0.280 11 L C -0.890 176.031 176.870 0.084 0.000 1.004 11 L CA -0.793 54.099 54.840 0.087 0.000 0.820 11 L CB 1.494 43.612 42.059 0.097 0.000 1.247 11 L HN 0.407 nan 8.230 nan 0.000 0.416 12 V N 2.772 122.741 119.914 0.093 0.000 3.159 12 V HA 0.713 4.833 4.120 0.001 0.000 0.308 12 V C -0.677 175.464 176.094 0.078 0.000 1.190 12 V CA -1.004 61.337 62.300 0.068 0.000 1.037 12 V CB 2.183 34.031 31.823 0.041 0.000 1.060 12 V HN 0.784 nan 8.190 nan 0.000 0.437 13 R N 1.561 122.093 120.500 0.053 0.000 2.536 13 R HA 0.537 4.877 4.340 0.001 0.000 0.279 13 R C -2.616 173.704 176.300 0.033 0.000 1.001 13 R CA -1.895 54.231 56.100 0.043 0.000 1.027 13 R CB 1.591 31.907 30.300 0.027 0.000 1.096 13 R HN 0.573 nan 8.270 nan 0.000 0.502 14 P HA -0.083 nan 4.420 nan 0.000 0.266 14 P C 0.543 177.851 177.300 0.013 0.000 1.193 14 P CA 1.064 64.178 63.100 0.022 0.000 0.770 14 P CB 0.447 32.156 31.700 0.016 0.000 0.836 15 G N 0.679 109.485 108.800 0.011 0.000 2.189 15 G HA2 -0.224 3.736 3.960 0.001 0.000 0.267 15 G HA3 -0.224 3.736 3.960 0.001 0.000 0.267 15 G C 0.533 175.433 174.900 -0.001 0.000 0.975 15 G CA 0.276 45.378 45.100 0.003 0.000 0.644 15 G HN 0.850 nan 8.290 nan 0.000 0.537 16 A N -0.696 122.125 122.820 0.002 0.000 2.274 16 A HA 0.912 5.232 4.320 0.001 0.000 0.297 16 A C 0.613 178.189 177.584 -0.013 0.000 1.191 16 A CA 0.753 52.787 52.037 -0.005 0.000 0.889 16 A CB 0.929 19.930 19.000 0.002 0.000 1.294 16 A HN 1.021 nan 8.150 nan 0.000 0.506 17 S N -2.241 113.445 115.700 -0.023 0.000 2.634 17 S HA 0.713 5.184 4.470 0.001 0.000 0.296 17 S C -1.139 173.435 174.600 -0.043 0.000 1.104 17 S CA -0.457 57.719 58.200 -0.040 0.000 0.920 17 S CB 1.710 64.881 63.200 -0.049 0.000 1.111 17 S HN 1.335 nan 8.310 nan 0.000 0.493 18 V N 1.332 121.207 119.914 -0.065 0.000 3.048 18 V HA 0.640 4.761 4.120 0.001 0.000 0.303 18 V C -1.837 174.201 176.094 -0.094 0.000 1.214 18 V CA -0.698 61.563 62.300 -0.065 0.000 0.984 18 V CB 2.250 34.042 31.823 -0.052 0.000 1.054 18 V HN 0.841 nan 8.190 nan 0.000 0.430 19 K N 5.013 125.371 120.400 -0.070 0.000 2.530 19 K HA 0.537 4.858 4.320 0.001 0.000 0.230 19 K C -1.248 175.365 176.600 0.023 0.000 1.002 19 K CA -0.621 55.627 56.287 -0.065 0.000 1.014 19 K CB 1.034 33.475 32.500 -0.098 0.000 1.286 19 K HN 0.549 nan 8.250 nan 0.000 0.480 20 L N 2.576 123.780 121.223 -0.033 0.000 2.456 20 L HA 0.221 4.562 4.340 0.001 0.000 0.272 20 L C 0.337 177.310 176.870 0.171 0.000 1.189 20 L CA 0.684 55.549 54.840 0.041 0.000 0.846 20 L CB 1.184 43.196 42.059 -0.079 0.000 1.111 20 L HN 0.752 nan 8.230 nan 0.000 0.475 21 S N 2.018 117.846 115.700 0.214 0.000 2.671 21 S HA 0.716 5.186 4.470 0.001 0.000 0.299 21 S C -0.823 173.874 174.600 0.161 0.000 1.116 21 S CA -0.784 57.475 58.200 0.098 0.000 0.912 21 S CB 1.807 65.018 63.200 0.018 0.000 1.130 21 S HN 0.745 nan 8.310 nan 0.000 0.501 22 c N 2.608 121.219 118.600 0.018 0.000 2.892 22 c HA 0.688 5.259 4.570 0.001 0.000 0.360 22 c C -1.088 172.956 174.090 -0.076 0.000 1.054 22 c CA -0.545 55.791 56.329 0.013 0.000 1.326 22 c CB -0.130 42.405 42.510 0.043 0.000 1.806 22 c HN 1.114 nan 8.230 nan 0.000 0.490 23 K N 4.632 124.983 120.400 -0.081 0.000 2.248 23 K HA 0.776 5.096 4.320 0.001 0.000 0.281 23 K C -0.128 176.425 176.600 -0.079 0.000 1.054 23 K CA 0.073 56.282 56.287 -0.131 0.000 0.903 23 K CB 1.113 33.545 32.500 -0.115 0.000 1.077 23 K HN 0.797 nan 8.250 nan 0.000 0.474 24 A N 3.110 125.865 122.820 -0.108 0.000 2.316 24 A HA 0.687 5.007 4.320 0.001 0.000 0.284 24 A C -0.621 176.906 177.584 -0.094 0.000 1.115 24 A CA -0.518 51.518 52.037 -0.002 0.000 0.812 24 A CB 0.606 19.684 19.000 0.130 0.000 1.064 24 A HN 0.781 nan 8.150 nan 0.000 0.489 25 S N -1.035 114.659 115.700 -0.009 0.000 2.556 25 S HA 0.642 5.112 4.470 0.001 0.000 0.271 25 S C 0.390 175.014 174.600 0.039 0.000 1.135 25 S CA 0.232 58.403 58.200 -0.048 0.000 0.858 25 S CB 1.746 64.931 63.200 -0.026 0.000 1.114 25 S HN 2.414 nan 8.310 nan 0.000 0.468 26 G N 1.175 109.973 108.800 -0.003 0.000 2.176 26 G HA2 -0.199 3.762 3.960 0.001 0.000 0.252 26 G HA3 -0.199 3.762 3.960 0.001 0.000 0.252 26 G C -0.409 174.582 174.900 0.151 0.000 1.024 26 G CA 1.151 46.282 45.100 0.052 0.000 0.755 26 G HN 1.622 nan 8.290 nan 0.000 0.507 27 Y N -3.792 116.485 120.300 -0.039 0.000 2.662 27 Y HA 0.607 5.158 4.550 0.001 0.000 0.334 27 Y C -0.079 175.852 175.900 0.053 0.000 1.185 27 Y CA -0.996 57.087 58.100 -0.027 0.000 1.074 27 Y CB 0.189 38.557 38.460 -0.153 0.000 1.330 27 Y HN 0.213 nan 8.280 nan 0.000 0.458 28 T N 4.464 119.092 114.554 0.123 0.000 2.825 28 T HA 0.020 4.370 4.350 0.001 0.000 0.270 28 T C 0.747 175.465 174.700 0.030 0.000 0.919 28 T CA 0.208 62.345 62.100 0.061 0.000 1.159 28 T CB -0.493 68.472 68.868 0.162 0.000 0.889 28 T HN 0.643 nan 8.240 nan 0.000 0.565 29 F N 3.971 123.699 119.950 -0.370 0.000 2.111 29 F HA -0.256 4.271 4.527 0.000 0.000 0.300 29 F C 2.437 178.200 175.800 -0.062 0.000 1.088 29 F CA 2.167 59.975 58.000 -0.319 0.000 1.243 29 F CB -0.632 38.183 39.000 -0.309 0.000 0.996 29 F HN 0.586 nan 8.300 nan 0.000 0.483 30 T N -2.834 111.664 114.554 -0.093 0.000 3.163 30 T HA -0.053 4.297 4.350 0.001 0.000 0.260 30 T C 1.232 175.761 174.700 -0.284 0.000 1.156 30 T CA 1.124 63.041 62.100 -0.305 0.000 1.072 30 T CB -0.869 67.888 68.868 -0.186 0.000 0.937 30 T HN 0.487 nan 8.240 nan 0.000 0.528 31 N N -0.399 118.301 118.700 -0.001 0.000 2.280 31 N HA 0.173 4.914 4.740 0.001 0.000 0.192 31 N C -1.046 174.440 175.510 -0.041 0.000 1.109 31 N CA -0.066 53.014 53.050 0.050 0.000 0.855 31 N CB 0.325 38.855 38.487 0.071 0.000 0.974 31 N HN 0.364 nan 8.380 nan 0.000 0.482 32 Y N -0.659 119.692 120.300 0.085 0.000 2.477 32 Y HA 0.292 4.842 4.550 0.001 0.000 0.347 32 Y C -0.466 175.483 175.900 0.081 0.000 0.981 32 Y CA -1.421 56.775 58.100 0.160 0.000 1.033 32 Y CB 0.631 39.162 38.460 0.118 0.000 1.245 32 Y HN -0.046 nan 8.280 nan 0.000 0.455 33 W N 3.182 124.595 121.300 0.188 0.000 2.089 33 W HA 0.326 4.987 4.660 0.001 0.000 0.355 33 W C 0.017 176.520 176.519 -0.027 0.000 1.305 33 W CA -0.112 57.257 57.345 0.040 0.000 1.281 33 W CB 0.288 29.696 29.460 -0.087 0.000 1.183 33 W HN 0.310 nan 8.180 nan 0.000 0.604 34 M N 2.745 122.384 119.600 0.064 0.000 2.197 34 M HA 0.323 4.803 4.480 0.001 0.000 0.301 34 M C -1.120 175.116 176.300 -0.106 0.000 0.987 34 M CA -0.230 55.072 55.300 0.004 0.000 0.921 34 M CB 0.888 33.495 32.600 0.010 0.000 1.569 34 M HN 0.383 nan 8.290 nan 0.000 0.431 35 H N 2.587 121.527 119.070 -0.216 0.000 2.573 35 H HA 0.474 5.030 4.556 0.001 0.000 0.351 35 H C -1.572 173.375 175.328 -0.635 0.000 1.163 35 H CA -0.406 55.442 56.048 -0.333 0.000 1.205 35 H CB 1.370 30.788 29.762 -0.573 0.000 1.605 35 H HN 0.714 nan 8.280 nan 0.000 0.525 36 W N 1.158 122.235 121.300 -0.370 0.000 2.683 36 W HA 0.451 5.111 4.660 0.001 0.000 0.329 36 W C -1.077 175.216 176.519 -0.377 0.000 1.037 36 W CA -0.488 56.671 57.345 -0.311 0.000 1.232 36 W CB 1.684 30.984 29.460 -0.268 0.000 1.390 36 W HN 0.172 nan 8.180 nan 0.000 0.465 37 V N 3.456 123.372 119.914 0.003 0.000 2.577 37 V HA 0.404 4.525 4.120 0.001 0.000 0.303 37 V C -0.178 176.057 176.094 0.234 0.000 1.042 37 V CA -1.539 60.810 62.300 0.082 0.000 0.872 37 V CB 1.571 33.422 31.823 0.046 0.000 0.998 37 V HN 0.434 nan 8.190 nan 0.000 0.423 38 K N 3.381 123.859 120.400 0.130 0.000 2.098 38 K HA 0.605 4.926 4.320 0.001 0.000 0.258 38 K C -0.758 175.873 176.600 0.052 0.000 0.973 38 K CA -0.564 55.684 56.287 -0.066 0.000 0.898 38 K CB 1.492 33.964 32.500 -0.047 0.000 1.057 38 K HN 0.777 nan 8.250 nan 0.000 0.447 39 Q N 3.618 123.397 119.800 -0.036 0.000 2.444 39 Q HA 0.208 4.548 4.340 0.001 0.000 0.251 39 Q C -1.254 174.742 176.000 -0.006 0.000 0.939 39 Q CA -0.579 55.272 55.803 0.081 0.000 0.740 39 Q CB 1.267 30.140 28.738 0.224 0.000 1.308 39 Q HN 0.561 nan 8.270 nan 0.000 0.461 40 R N 3.196 123.712 120.500 0.027 0.000 2.594 40 R HA 0.242 4.582 4.340 0.001 0.000 0.272 40 R C -2.115 174.210 176.300 0.041 0.000 1.074 40 R CA -1.551 54.565 56.100 0.026 0.000 1.105 40 R CB 0.255 30.588 30.300 0.055 0.000 1.008 40 R HN 0.449 nan 8.270 nan 0.000 0.472 41 P HA -0.153 nan 4.420 nan 0.000 0.249 41 P C 0.165 177.496 177.300 0.052 0.000 1.140 41 P CA 0.949 64.077 63.100 0.047 0.000 0.803 41 P CB -0.180 31.556 31.700 0.059 0.000 0.745 42 G N 2.872 111.702 108.800 0.050 0.000 2.371 42 G HA2 -0.246 3.715 3.960 0.001 0.000 0.299 42 G HA3 -0.246 3.715 3.960 0.001 0.000 0.299 42 G C -0.172 174.758 174.900 0.051 0.000 1.014 42 G CA 0.208 45.337 45.100 0.048 0.000 1.097 42 G HN 0.622 nan 8.290 nan 0.000 0.512 43 Q N -1.307 118.528 119.800 0.058 0.000 3.078 43 Q HA 0.707 5.047 4.340 0.001 0.000 0.348 43 Q C 0.886 176.930 176.000 0.074 0.000 0.861 43 Q CA -0.682 55.159 55.803 0.063 0.000 0.822 43 Q CB 0.319 29.096 28.738 0.066 0.000 1.395 43 Q HN 0.612 nan 8.270 nan 0.000 0.497 44 G N 0.122 108.972 108.800 0.084 0.000 2.621 44 G HA2 0.472 4.433 3.960 0.001 0.000 0.271 44 G HA3 0.472 4.433 3.960 0.001 0.000 0.271 44 G C -0.727 174.253 174.900 0.133 0.000 1.236 44 G CA -0.544 44.616 45.100 0.101 0.000 0.958 44 G HN 0.289 nan 8.290 nan 0.000 0.512 45 L N -0.049 121.271 121.223 0.160 0.000 2.334 45 L HA 0.460 4.800 4.340 0.001 0.000 0.277 45 L C -0.012 177.005 176.870 0.245 0.000 1.075 45 L CA -0.249 54.722 54.840 0.218 0.000 0.804 45 L CB 1.357 43.564 42.059 0.247 0.000 1.174 45 L HN 0.525 nan 8.230 nan 0.000 0.438 46 E N 1.893 122.252 120.200 0.264 0.000 2.263 46 E HA 0.136 4.486 4.350 0.001 0.000 0.268 46 E C -1.722 175.034 176.600 0.260 0.000 0.884 46 E CA -0.641 55.937 56.400 0.296 0.000 0.766 46 E CB 2.294 32.190 29.700 0.328 0.000 1.196 46 E HN 0.420 nan 8.360 nan 0.000 0.416 47 W N 5.273 126.642 121.300 0.115 0.000 2.345 47 W HA 0.308 4.968 4.660 0.001 0.000 0.308 47 W C -0.143 176.332 176.519 -0.074 0.000 1.273 47 W CA -0.094 57.271 57.345 0.034 0.000 1.243 47 W CB 0.417 29.955 29.460 0.130 0.000 1.260 47 W HN 0.652 nan 8.180 nan 0.000 0.509 48 I N 4.481 124.549 120.570 -0.837 0.000 2.499 48 I HA 0.359 4.529 4.170 0.001 0.000 0.243 48 I C 1.456 176.870 176.117 -1.173 0.000 1.085 48 I CA 0.892 61.561 61.300 -1.053 0.000 1.422 48 I CB -0.459 36.994 38.000 -0.912 0.000 1.165 48 I HN 0.534 nan 8.210 nan 0.000 0.440 49 G N 0.343 108.231 108.800 -1.519 0.000 2.495 49 G HA2 0.378 4.338 3.960 0.001 0.000 0.294 49 G HA3 0.378 4.338 3.960 0.001 0.000 0.294 49 G C -2.124 172.264 174.900 -0.854 0.000 1.397 49 G CA -0.558 43.665 45.100 -1.463 0.000 0.790 49 G HN 0.223 nan 8.290 nan 0.000 0.486 50 N N -1.123 117.372 118.700 -0.343 0.000 2.262 50 N HA 0.774 5.514 4.740 0.001 0.000 0.295 50 N C -1.380 174.156 175.510 0.043 0.000 1.161 50 N CA -0.878 52.120 53.050 -0.087 0.000 0.767 50 N CB 2.483 40.930 38.487 -0.068 0.000 1.499 50 N HN 0.887 nan 8.380 nan 0.000 0.476 51 I N -0.024 120.602 120.570 0.093 0.000 2.686 51 I HA 0.426 4.597 4.170 0.001 0.000 0.295 51 I C -1.800 174.210 176.117 -0.178 0.000 1.114 51 I CA -1.050 60.260 61.300 0.017 0.000 1.038 51 I CB 1.836 39.817 38.000 -0.032 0.000 1.238 51 I HN 0.616 nan 8.210 nan 0.000 0.420 52 Y N 9.658 129.545 120.300 -0.689 0.000 2.404 52 Y HA 0.511 5.061 4.550 0.001 0.000 0.344 52 Y C -2.174 173.380 175.900 -0.578 0.000 0.970 52 Y CA -2.430 55.009 58.100 -1.101 0.000 1.180 52 Y CB 1.028 38.431 38.460 -1.761 0.000 1.138 52 Y HN 0.437 nan 8.280 nan 0.000 0.510 53 P HA -0.141 nan 4.420 nan 0.000 0.215 53 P C 1.564 178.469 177.300 -0.658 0.000 1.153 53 P CA 2.312 64.982 63.100 -0.717 0.000 0.853 53 P CB 0.189 31.291 31.700 -0.997 0.000 0.788 54 G N -0.509 107.645 108.800 -1.077 0.000 2.442 54 G HA2 -0.237 3.724 3.960 0.001 0.000 0.219 54 G HA3 -0.237 3.724 3.960 0.001 0.000 0.219 54 G C 1.496 176.205 174.900 -0.318 0.000 1.141 54 G CA 1.539 46.233 45.100 -0.676 0.000 0.763 54 G HN 0.475 nan 8.290 nan 0.000 0.554 55 S N -2.714 112.839 115.700 -0.246 0.000 2.593 55 S HA 0.424 4.894 4.470 0.001 0.000 0.235 55 S C 1.697 176.267 174.600 -0.051 0.000 1.059 55 S CA 0.943 59.125 58.200 -0.030 0.000 0.953 55 S CB 0.642 63.912 63.200 0.116 0.000 0.897 55 S HN 1.573 nan 8.310 nan 0.000 0.507 56 G N 1.625 110.358 108.800 -0.113 0.000 2.175 56 G HA2 -0.171 3.789 3.960 0.001 0.000 0.244 56 G HA3 -0.171 3.789 3.960 0.001 0.000 0.244 56 G C -0.461 174.432 174.900 -0.012 0.000 0.982 56 G CA 0.023 45.086 45.100 -0.062 0.000 0.641 56 G HN 0.529 nan 8.290 nan 0.000 0.527 57 D N 1.247 121.645 120.400 -0.003 0.000 2.414 57 D HA 0.472 5.112 4.640 0.001 0.000 0.242 57 D C 0.722 177.089 176.300 0.112 0.000 1.129 57 D CA 1.474 55.519 54.000 0.074 0.000 0.885 57 D CB 1.422 42.289 40.800 0.112 0.000 1.198 57 D HN 0.697 nan 8.370 nan 0.000 0.437 58 S N 1.699 117.517 115.700 0.197 0.000 2.564 58 S HA 0.507 4.978 4.470 0.001 0.000 0.274 58 S C -0.954 173.785 174.600 0.233 0.000 1.124 58 S CA -1.067 57.251 58.200 0.197 0.000 0.869 58 S CB 2.324 65.578 63.200 0.090 0.000 1.105 58 S HN 0.401 nan 8.310 nan 0.000 0.472 59 N N 0.763 119.555 118.700 0.153 0.000 2.295 59 N HA 0.452 5.192 4.740 0.001 0.000 0.293 59 N C -1.977 173.535 175.510 0.003 0.000 1.040 59 N CA -0.274 52.913 53.050 0.229 0.000 0.840 59 N CB 1.873 40.544 38.487 0.307 0.000 1.468 59 N HN 0.638 nan 8.380 nan 0.000 0.478 60 Y N -0.345 120.054 120.300 0.165 0.000 2.562 60 Y HA 0.193 4.743 4.550 0.001 0.000 0.343 60 Y C 0.241 176.273 175.900 0.220 0.000 1.025 60 Y CA -0.848 57.282 58.100 0.050 0.000 1.082 60 Y CB 1.446 39.949 38.460 0.070 0.000 1.264 60 Y HN 0.378 nan 8.280 nan 0.000 0.478 61 D N 1.942 122.562 120.400 0.366 0.000 2.317 61 D HA 0.019 4.659 4.640 0.001 0.000 0.252 61 D C 0.684 177.234 176.300 0.417 0.000 1.174 61 D CA 0.265 54.559 54.000 0.489 0.000 0.866 61 D CB 1.075 42.222 40.800 0.579 0.000 1.127 61 D HN 0.717 nan 8.370 nan 0.000 0.467 62 E N 2.962 123.341 120.200 0.299 0.000 2.219 62 E HA -0.227 4.124 4.350 0.001 0.000 0.198 62 E C 1.424 178.111 176.600 0.145 0.000 0.998 62 E CA 1.002 57.519 56.400 0.195 0.000 0.818 62 E CB 0.261 30.040 29.700 0.131 0.000 0.741 62 E HN 0.539 nan 8.360 nan 0.000 0.477 63 K N -0.341 120.135 120.400 0.127 0.000 2.113 63 K HA -0.163 4.157 4.320 0.001 0.000 0.208 63 K C 1.523 177.978 176.600 -0.241 0.000 1.047 63 K CA 1.358 57.581 56.287 -0.108 0.000 0.928 63 K CB -0.156 32.161 32.500 -0.305 0.000 0.716 63 K HN 0.110 nan 8.250 nan 0.000 0.446 64 F N 0.394 120.403 119.950 0.098 0.000 2.693 64 F HA 0.126 4.654 4.527 0.001 0.000 0.303 64 F C 1.728 177.544 175.800 0.028 0.000 1.097 64 F CA -0.080 57.968 58.000 0.081 0.000 1.330 64 F CB 0.133 39.203 39.000 0.117 0.000 1.067 64 F HN -0.200 nan 8.300 nan 0.000 0.565 65 K N 1.098 121.571 120.400 0.122 0.000 2.059 65 K HA -0.200 4.120 4.320 0.001 0.000 0.212 65 K C 2.014 178.540 176.600 -0.124 0.000 1.050 65 K CA 2.092 58.331 56.287 -0.080 0.000 0.927 65 K CB -0.370 32.092 32.500 -0.065 0.000 0.714 65 K HN 0.263 nan 8.250 nan 0.000 0.447 66 S N -0.956 114.711 115.700 -0.055 0.000 2.548 66 S HA 0.088 4.558 4.470 0.001 0.000 0.215 66 S C 1.679 176.259 174.600 -0.034 0.000 0.976 66 S CA 0.279 58.444 58.200 -0.058 0.000 0.908 66 S CB 0.336 63.510 63.200 -0.044 0.000 0.781 66 S HN 0.263 nan 8.310 nan 0.000 0.519 67 K N 1.425 121.831 120.400 0.011 0.000 2.287 67 K HA 0.428 4.748 4.320 0.001 0.000 0.199 67 K C 0.474 177.102 176.600 0.046 0.000 1.061 67 K CA 0.527 56.838 56.287 0.040 0.000 0.976 67 K CB 0.297 32.850 32.500 0.088 0.000 0.898 67 K HN 0.337 nan 8.250 nan 0.000 0.492 68 A N 0.696 123.574 122.820 0.097 0.000 2.324 68 A HA 0.546 4.866 4.320 0.001 0.000 0.330 68 A C -1.026 176.612 177.584 0.090 0.000 1.165 68 A CA -0.502 51.577 52.037 0.071 0.000 0.813 68 A CB 1.487 20.560 19.000 0.122 0.000 1.197 68 A HN 0.171 nan 8.150 nan 0.000 0.484 69 T N 3.036 117.601 114.554 0.018 0.000 2.949 69 T HA 0.458 4.808 4.350 0.001 0.000 0.300 69 T C -0.921 173.776 174.700 -0.004 0.000 0.988 69 T CA -0.357 61.775 62.100 0.054 0.000 0.993 69 T CB 0.629 69.482 68.868 -0.026 0.000 0.984 69 T HN 0.345 nan 8.240 nan 0.000 0.442 70 L N 2.780 124.051 121.223 0.080 0.000 2.312 70 L HA 0.789 5.129 4.340 0.001 0.000 0.281 70 L C 0.711 177.596 176.870 0.025 0.000 1.070 70 L CA 0.165 54.967 54.840 -0.064 0.000 0.805 70 L CB 1.283 43.254 42.059 -0.147 0.000 1.174 70 L HN 0.677 nan 8.230 nan 0.000 0.434 71 T N 1.507 116.090 114.554 0.049 0.000 2.821 71 T HA 0.781 5.131 4.350 0.001 0.000 0.306 71 T C -1.436 173.389 174.700 0.207 0.000 1.313 71 T CA -0.333 61.834 62.100 0.112 0.000 1.012 71 T CB 2.090 71.000 68.868 0.071 0.000 1.298 71 T HN 0.232 nan 8.240 nan 0.000 0.502 72 V N 1.519 121.557 119.914 0.207 0.000 3.049 72 V HA 0.632 4.752 4.120 0.001 0.000 0.309 72 V C -1.545 174.680 176.094 0.218 0.000 1.148 72 V CA -0.695 61.763 62.300 0.264 0.000 0.990 72 V CB 2.351 34.311 31.823 0.229 0.000 1.039 72 V HN 0.922 nan 8.190 nan 0.000 0.430 73 D N 1.471 121.965 120.400 0.157 0.000 2.375 73 D HA 0.331 4.971 4.640 0.001 0.000 0.259 73 D C 0.916 177.163 176.300 -0.088 0.000 1.235 73 D CA -0.102 53.934 54.000 0.060 0.000 0.924 73 D CB 1.789 42.650 40.800 0.101 0.000 1.143 73 D HN 0.482 nan 8.370 nan 0.000 0.529 74 T N 0.790 115.358 114.554 0.024 0.000 2.624 74 T HA -0.175 4.176 4.350 0.001 0.000 0.268 74 T C 1.776 176.431 174.700 -0.075 0.000 1.041 74 T CA 2.039 64.161 62.100 0.038 0.000 1.159 74 T CB 0.009 68.911 68.868 0.057 0.000 0.863 74 T HN 0.405 nan 8.240 nan 0.000 0.434 75 S N 1.471 117.134 115.700 -0.062 0.000 2.402 75 S HA -0.109 4.361 4.470 0.001 0.000 0.233 75 S C 2.103 176.632 174.600 -0.118 0.000 1.030 75 S CA 1.451 59.608 58.200 -0.071 0.000 1.003 75 S CB -0.280 62.894 63.200 -0.045 0.000 0.813 75 S HN 0.722 nan 8.310 nan 0.000 0.477 76 S N -0.663 114.934 115.700 -0.172 0.000 2.629 76 S HA 0.396 4.867 4.470 0.001 0.000 0.236 76 S C 0.415 174.789 174.600 -0.375 0.000 1.010 76 S CA -0.005 58.071 58.200 -0.207 0.000 0.981 76 S CB 0.207 63.326 63.200 -0.135 0.000 0.919 76 S HN 0.144 nan 8.310 nan 0.000 0.514 77 S N 1.270 116.599 115.700 -0.619 0.000 3.706 77 S HA -0.119 4.352 4.470 0.001 0.000 0.363 77 S C -0.094 173.819 174.600 -1.144 0.000 0.999 77 S CA 0.931 58.383 58.200 -1.246 0.000 1.143 77 S CB -2.078 60.709 63.200 -0.689 0.000 0.902 77 S HN 0.804 nan 8.310 nan 0.000 0.476 78 T N 1.430 115.455 114.554 -0.881 0.000 2.829 78 T HA 0.743 5.094 4.350 0.001 0.000 0.280 78 T C 0.129 174.596 174.700 -0.388 0.000 0.999 78 T CA 0.029 61.797 62.100 -0.554 0.000 0.983 78 T CB 1.913 70.497 68.868 -0.473 0.000 0.968 78 T HN 0.562 nan 8.240 nan 0.000 0.446 79 A N 2.696 125.431 122.820 -0.142 0.000 2.320 79 A HA 0.870 5.191 4.320 0.001 0.000 0.334 79 A C -1.499 176.042 177.584 -0.072 0.000 1.147 79 A CA -0.667 51.472 52.037 0.170 0.000 0.820 79 A CB 0.681 19.953 19.000 0.453 0.000 1.218 79 A HN 0.816 nan 8.150 nan 0.000 0.482 80 Y N -0.310 120.100 120.300 0.182 0.000 2.553 80 Y HA 0.672 5.223 4.550 0.001 0.000 0.347 80 Y C -0.107 175.528 175.900 -0.441 0.000 1.019 80 Y CA -0.665 57.403 58.100 -0.054 0.000 1.032 80 Y CB 2.406 40.814 38.460 -0.086 0.000 1.284 80 Y HN 0.727 nan 8.280 nan 0.000 0.466 81 M N 2.945 122.199 119.600 -0.576 0.000 2.267 81 M HA 0.421 4.901 4.480 0.001 0.000 0.289 81 M C -1.825 174.224 176.300 -0.419 0.000 1.043 81 M CA -0.561 54.252 55.300 -0.812 0.000 0.928 81 M CB 2.088 33.739 32.600 -1.582 0.000 1.613 81 M HN 0.856 nan 8.290 nan 0.000 0.450 82 Q N 4.877 124.510 119.800 -0.279 0.000 2.322 82 Q HA 0.651 4.991 4.340 0.001 0.000 0.265 82 Q C -2.168 173.725 176.000 -0.179 0.000 0.985 82 Q CA -0.655 55.032 55.803 -0.192 0.000 0.849 82 Q CB 1.817 30.471 28.738 -0.141 0.000 1.274 82 Q HN 0.855 nan 8.270 nan 0.000 0.449 83 L N 2.545 123.663 121.223 -0.174 0.000 2.317 83 L HA 0.572 4.912 4.340 0.001 0.000 0.281 83 L C -0.565 176.257 176.870 -0.080 0.000 1.024 83 L CA -0.551 54.210 54.840 -0.132 0.000 0.810 83 L CB 2.168 44.107 42.059 -0.200 0.000 1.240 83 L HN 0.653 nan 8.230 nan 0.000 0.427 84 S N 0.691 116.363 115.700 -0.046 0.000 2.513 84 S HA 0.651 5.121 4.470 0.001 0.000 0.299 84 S C 0.355 174.944 174.600 -0.018 0.000 1.087 84 S CA -0.106 58.073 58.200 -0.036 0.000 1.012 84 S CB 1.791 64.968 63.200 -0.038 0.000 1.044 84 S HN 0.982 nan 8.310 nan 0.000 0.485 85 G N 2.228 111.019 108.800 -0.015 0.000 2.298 85 G HA2 -0.207 3.753 3.960 0.001 0.000 0.287 85 G HA3 -0.207 3.753 3.960 0.001 0.000 0.287 85 G C -0.215 174.690 174.900 0.007 0.000 1.075 85 G CA -0.338 44.758 45.100 -0.005 0.000 0.960 85 G HN 0.613 nan 8.290 nan 0.000 0.502 86 L N 0.926 122.155 121.223 0.010 0.000 2.490 86 L HA 0.435 4.775 4.340 0.001 0.000 0.274 86 L C 1.464 178.355 176.870 0.035 0.000 1.201 86 L CA 0.726 55.584 54.840 0.030 0.000 0.869 86 L CB 0.390 42.467 42.059 0.029 0.000 1.123 86 L HN 0.557 nan 8.230 nan 0.000 0.484 87 T N -2.061 112.521 114.554 0.047 0.000 2.927 87 T HA 0.304 4.655 4.350 0.001 0.000 0.286 87 T C 1.080 175.818 174.700 0.064 0.000 1.040 87 T CA -0.171 61.955 62.100 0.044 0.000 1.010 87 T CB 1.590 70.480 68.868 0.036 0.000 1.177 87 T HN 0.595 nan 8.240 nan 0.000 0.546 88 S N 0.295 116.030 115.700 0.059 0.000 2.383 88 S HA -0.143 4.327 4.470 0.001 0.000 0.227 88 S C 1.538 176.192 174.600 0.090 0.000 1.026 88 S CA 1.030 59.275 58.200 0.075 0.000 0.981 88 S CB -0.796 62.439 63.200 0.058 0.000 0.818 88 S HN 0.908 nan 8.310 nan 0.000 0.472 89 E N 1.312 121.560 120.200 0.079 0.000 2.505 89 E HA -0.065 4.285 4.350 0.001 0.000 0.197 89 E C -0.173 176.502 176.600 0.126 0.000 1.111 89 E CA 0.519 56.973 56.400 0.089 0.000 0.887 89 E CB -0.346 29.393 29.700 0.066 0.000 0.913 89 E HN 0.481 nan 8.360 nan 0.000 0.517 90 D N 1.007 121.499 120.400 0.153 0.000 2.363 90 D HA 0.065 4.706 4.640 0.001 0.000 0.214 90 D C -0.264 176.215 176.300 0.299 0.000 1.093 90 D CA 0.083 54.227 54.000 0.239 0.000 0.837 90 D CB 0.524 41.441 40.800 0.194 0.000 0.948 90 D HN -0.001 nan 8.370 nan 0.000 0.507 91 S N 0.636 116.460 115.700 0.207 0.000 2.523 91 S HA 0.696 5.166 4.470 0.001 0.000 0.275 91 S C 0.321 175.002 174.600 0.134 0.000 1.281 91 S CA -0.495 57.826 58.200 0.201 0.000 1.050 91 S CB 1.900 65.195 63.200 0.158 0.000 0.937 91 S HN 0.337 nan 8.310 nan 0.000 0.492 92 A N 2.449 125.329 122.820 0.100 0.000 2.462 92 A HA 0.595 4.916 4.320 0.001 0.000 0.299 92 A C -1.632 175.843 177.584 -0.183 0.000 1.047 92 A CA -0.755 51.221 52.037 -0.102 0.000 0.581 92 A CB 0.234 19.079 19.000 -0.257 0.000 1.466 92 A HN 0.603 nan 8.150 nan 0.000 0.616 93 V N 0.556 120.290 119.914 -0.301 0.000 2.427 93 V HA 0.532 4.653 4.120 0.001 0.000 0.286 93 V C -1.325 174.460 176.094 -0.516 0.000 1.034 93 V CA -0.148 61.945 62.300 -0.345 0.000 0.893 93 V CB 0.793 32.361 31.823 -0.426 0.000 0.982 93 V HN 0.627 nan 8.190 nan 0.000 0.452 94 Y N 4.394 124.617 120.300 -0.128 0.000 2.356 94 Y HA 0.612 5.163 4.550 0.001 0.000 0.334 94 Y C -0.370 175.533 175.900 0.005 0.000 0.958 94 Y CA -0.594 57.538 58.100 0.053 0.000 1.196 94 Y CB 1.113 39.669 38.460 0.161 0.000 1.137 94 Y HN 0.549 nan 8.280 nan 0.000 0.485 95 Y N 1.711 122.142 120.300 0.218 0.000 2.446 95 Y HA 0.585 5.135 4.550 0.001 0.000 0.338 95 Y C 0.317 176.035 175.900 -0.304 0.000 1.055 95 Y CA -1.460 56.682 58.100 0.070 0.000 1.101 95 Y CB 1.184 39.787 38.460 0.238 0.000 1.221 95 Y HN 0.629 nan 8.280 nan 0.000 0.460 96 c N 0.475 118.828 118.600 -0.412 0.000 2.397 96 c HA 1.019 5.589 4.570 0.001 0.000 0.343 96 c C -0.147 173.593 174.090 -0.582 0.000 1.188 96 c CA -0.887 54.816 56.329 -1.043 0.000 1.992 96 c CB 0.360 41.989 42.510 -1.468 0.000 2.358 96 c HN 1.034 nan 8.230 nan 0.000 0.518 97 A N 2.444 124.864 122.820 -0.665 0.000 2.488 97 A HA 0.886 5.207 4.320 0.001 0.000 0.298 97 A C -0.523 176.892 177.584 -0.282 0.000 1.044 97 A CA -0.726 50.947 52.037 -0.607 0.000 0.693 97 A CB 1.179 19.387 19.000 -1.321 0.000 1.272 97 A HN 1.154 nan 8.150 nan 0.000 0.402 98 R N 1.125 121.550 120.500 -0.126 0.000 2.643 98 R HA 0.933 5.273 4.340 0.001 0.000 0.272 98 R C 0.386 176.743 176.300 0.096 0.000 0.995 98 R CA 0.210 56.325 56.100 0.025 0.000 1.032 98 R CB 1.146 31.381 30.300 -0.108 0.000 1.126 98 R HN 1.788 nan 8.270 nan 0.000 0.505 99 G N 0.265 109.236 108.800 0.285 0.000 2.341 99 G HA2 0.351 4.311 3.960 0.001 0.000 0.299 99 G HA3 0.351 4.311 3.960 0.001 0.000 0.299 99 G C -1.775 173.309 174.900 0.308 0.000 1.274 99 G CA -0.901 44.332 45.100 0.220 0.000 0.853 99 G HN 0.405 nan 8.290 nan 0.000 0.493 100 L N 0.407 121.582 121.223 -0.080 0.000 2.543 100 L HA 0.677 5.017 4.340 0.001 0.000 0.231 100 L C 2.497 179.141 176.870 -0.378 0.000 1.194 100 L CA 0.665 55.385 54.840 -0.199 0.000 0.823 100 L CB 0.619 42.412 42.059 -0.442 0.000 1.374 100 L HN 0.966 nan 8.230 nan 0.000 0.507 101 A N -0.284 121.993 122.820 -0.904 0.000 2.019 101 A HA -0.145 4.176 4.320 0.001 0.000 0.219 101 A C 1.603 178.485 177.584 -1.170 0.000 1.164 101 A CA 1.765 52.779 52.037 -1.706 0.000 0.644 101 A CB -0.672 16.966 19.000 -2.270 0.000 0.805 101 A HN 0.592 nan 8.150 nan 0.000 0.449 102 F N -2.453 117.311 119.950 -0.310 0.000 2.720 102 F HA 0.286 4.814 4.527 0.001 0.000 0.301 102 F C 0.314 175.973 175.800 -0.234 0.000 1.103 102 F CA -0.569 57.310 58.000 -0.201 0.000 1.291 102 F CB 0.001 38.930 39.000 -0.118 0.000 1.086 102 F HN 0.363 nan 8.300 nan 0.000 0.592 103 Y N -2.217 117.940 120.300 -0.239 0.000 2.597 103 Y HA 0.698 5.248 4.550 0.001 0.000 0.340 103 Y C -1.635 173.965 175.900 -0.500 0.000 1.097 103 Y CA -3.218 54.498 58.100 -0.640 0.000 1.037 103 Y CB 0.580 38.823 38.460 -0.361 0.000 1.305 103 Y HN -0.149 nan 8.280 nan 0.000 0.463 104 F N 1.416 121.274 119.950 -0.153 0.000 2.427 104 F HA 0.405 4.932 4.527 0.001 0.000 0.348 104 F C 0.071 175.854 175.800 -0.028 0.000 1.125 104 F CA -1.864 55.951 58.000 -0.308 0.000 0.989 104 F CB 1.242 39.823 39.000 -0.699 0.000 1.165 104 F HN 0.605 nan 8.300 nan 0.000 0.442 105 D N -0.915 119.541 120.400 0.095 0.000 2.360 105 D HA 0.023 4.663 4.640 0.001 0.000 0.210 105 D C -0.020 176.098 176.300 -0.303 0.000 1.047 105 D CA 0.566 54.564 54.000 -0.003 0.000 0.854 105 D CB -0.072 40.730 40.800 0.003 0.000 0.936 105 D HN 0.415 nan 8.370 nan 0.000 0.514 106 H N -0.494 118.647 119.070 0.118 0.000 2.934 106 H HA 0.256 4.812 4.556 0.001 0.000 0.340 106 H C -1.231 174.184 175.328 0.145 0.000 1.008 106 H CA -0.796 55.324 56.048 0.119 0.000 1.317 106 H CB 0.737 30.454 29.762 -0.075 0.000 1.670 106 H HN -0.005 nan 8.280 nan 0.000 0.516 107 W N 1.268 122.596 121.300 0.046 0.000 2.647 107 W HA 0.561 5.222 4.660 0.001 0.000 0.353 107 W C 0.857 177.399 176.519 0.038 0.000 1.080 107 W CA -0.685 56.660 57.345 -0.001 0.000 1.208 107 W CB 0.962 30.371 29.460 -0.085 0.000 1.396 107 W HN 0.643 nan 8.180 nan 0.000 0.573 108 G N 0.217 109.180 108.800 0.272 0.000 2.547 108 G HA2 0.178 4.139 3.960 0.001 0.000 0.291 108 G HA3 0.178 4.139 3.960 0.001 0.000 0.291 108 G C 0.527 175.618 174.900 0.319 0.000 1.211 108 G CA -0.373 44.843 45.100 0.194 0.000 0.950 108 G HN 0.582 nan 8.290 nan 0.000 0.504 109 Q N -0.364 119.564 119.800 0.215 0.000 2.079 109 Q HA 0.206 4.546 4.340 0.001 0.000 0.200 109 Q C 0.966 177.085 176.000 0.198 0.000 0.974 109 Q CA 1.429 57.350 55.803 0.197 0.000 0.840 109 Q CB -0.319 28.484 28.738 0.107 0.000 0.898 109 Q HN 1.481 nan 8.270 nan 0.000 0.430 110 G N -0.363 108.500 108.800 0.105 0.000 2.674 110 G HA2 -0.111 3.850 3.960 0.001 0.000 0.686 110 G HA3 -0.111 3.850 3.960 0.001 0.000 0.686 110 G C -0.937 173.933 174.900 -0.050 0.000 1.195 110 G CA -0.270 44.738 45.100 -0.153 0.000 0.776 110 G HN 0.167 nan 8.290 nan 0.000 0.654 111 T N 1.021 115.564 114.554 -0.018 0.000 2.809 111 T HA 0.641 4.992 4.350 0.001 0.000 0.284 111 T C 0.283 175.017 174.700 0.056 0.000 0.992 111 T CA 0.301 62.435 62.100 0.058 0.000 0.957 111 T CB 1.676 70.623 68.868 0.132 0.000 0.942 111 T HN 1.180 nan 8.240 nan 0.000 0.439 112 T N 3.730 118.303 114.554 0.031 0.000 2.744 112 T HA 0.571 4.921 4.350 0.001 0.000 0.291 112 T C -0.513 174.242 174.700 0.092 0.000 0.957 112 T CA -0.690 61.433 62.100 0.038 0.000 1.002 112 T CB 0.062 68.925 68.868 -0.008 0.000 0.919 112 T HN 0.396 nan 8.240 nan 0.000 0.468 113 L N 5.633 126.956 121.223 0.168 0.000 2.272 113 L HA 0.608 4.949 4.340 0.001 0.000 0.289 113 L C -0.128 176.835 176.870 0.155 0.000 1.032 113 L CA 0.036 54.979 54.840 0.171 0.000 0.810 113 L CB 1.677 43.876 42.059 0.234 0.000 1.205 113 L HN 0.682 nan 8.230 nan 0.000 0.422 114 T N 4.549 119.176 114.554 0.121 0.000 2.771 114 T HA 0.497 4.847 4.350 0.001 0.000 0.281 114 T C -0.531 174.266 174.700 0.161 0.000 0.982 114 T CA -0.384 61.802 62.100 0.143 0.000 0.978 114 T CB 1.365 70.304 68.868 0.119 0.000 0.930 114 T HN 0.316 nan 8.240 nan 0.000 0.447 115 V N 3.402 123.415 119.914 0.165 0.000 2.313 115 V HA 0.686 4.806 4.120 0.001 0.000 0.278 115 V C 0.046 176.228 176.094 0.146 0.000 1.017 115 V CA -0.317 62.065 62.300 0.136 0.000 0.823 115 V CB 0.987 32.876 31.823 0.110 0.000 1.010 115 V HN 0.927 nan 8.190 nan 0.000 0.443 116 S N 2.626 118.418 115.700 0.155 0.000 2.550 116 S HA 0.415 4.886 4.470 0.001 0.000 0.270 116 S C 0.708 175.333 174.600 0.041 0.000 1.145 116 S CA -0.246 58.020 58.200 0.110 0.000 0.852 116 S CB 2.320 65.665 63.200 0.241 0.000 1.119 116 S HN 0.595 nan 8.310 nan 0.000 0.465 117 S N 1.583 117.258 115.700 -0.041 0.000 2.528 117 S HA 0.309 4.779 4.470 0.001 0.000 0.219 117 S C 0.919 175.433 174.600 -0.143 0.000 0.985 117 S CA 0.259 58.421 58.200 -0.064 0.000 0.914 117 S CB -0.128 63.033 63.200 -0.066 0.000 0.776 117 S HN 0.951 nan 8.310 nan 0.000 0.526 118 A N 1.835 124.474 122.820 -0.301 0.000 2.466 118 A HA 0.445 4.765 4.320 0.001 0.000 0.238 118 A C -0.213 177.178 177.584 -0.322 0.000 1.074 118 A CA -0.214 51.477 52.037 -0.578 0.000 0.774 118 A CB -0.128 17.957 19.000 -1.526 0.000 1.015 118 A HN 0.282 nan 8.150 nan 0.000 0.498 119 L N 0.768 121.844 121.223 -0.246 0.000 2.307 119 L HA 0.421 4.761 4.340 0.001 0.000 0.282 119 L C 0.666 177.621 176.870 0.141 0.000 1.051 119 L CA -0.169 54.659 54.840 -0.021 0.000 0.804 119 L CB 0.614 42.655 42.059 -0.030 0.000 1.197 119 L HN 0.546 nan 8.230 nan 0.000 0.431 120 T N 2.183 116.875 114.554 0.230 0.000 2.765 120 T HA 0.308 4.658 4.350 0.001 0.000 0.284 120 T C 0.186 175.044 174.700 0.263 0.000 0.946 120 T CA 0.220 62.513 62.100 0.322 0.000 1.185 120 T CB -0.343 68.654 68.868 0.216 0.000 0.887 120 T HN 0.699 nan 8.240 nan 0.000 0.532 121 T N 6.689 121.440 114.554 0.328 0.000 2.887 121 T HA 0.571 4.921 4.350 0.001 0.000 0.288 121 T C -2.583 172.285 174.700 0.280 0.000 1.021 121 T CA -1.628 60.614 62.100 0.237 0.000 1.000 121 T CB 2.007 70.978 68.868 0.173 0.000 1.034 121 T HN 0.222 nan 8.240 nan 0.000 0.467 122 P HA 0.457 nan 4.420 nan 0.000 0.281 122 P C -2.763 174.583 177.300 0.076 0.000 1.264 122 P CA -2.118 61.087 63.100 0.175 0.000 0.824 122 P CB -0.080 31.703 31.700 0.138 0.000 1.092 123 P HA 0.210 nan 4.420 nan 0.000 0.287 123 P C -0.980 176.267 177.300 -0.089 0.000 1.270 123 P CA -0.455 62.624 63.100 -0.036 0.000 0.844 123 P CB 0.822 32.383 31.700 -0.232 0.000 1.068 124 S N 0.926 116.557 115.700 -0.116 0.000 2.422 124 S HA 0.360 4.830 4.470 0.001 0.000 0.298 124 S C 0.246 174.527 174.600 -0.532 0.000 1.118 124 S CA -0.689 57.333 58.200 -0.298 0.000 1.083 124 S CB 0.518 63.591 63.200 -0.212 0.000 0.971 124 S HN 0.462 nan 8.310 nan 0.000 0.478 125 V N 3.716 123.307 119.914 -0.538 0.000 2.398 125 V HA 0.681 4.801 4.120 0.001 0.000 0.286 125 V C -1.779 173.965 176.094 -0.583 0.000 1.026 125 V CA -0.530 61.498 62.300 -0.455 0.000 0.868 125 V CB 0.389 32.053 31.823 -0.265 0.000 0.982 125 V HN 0.726 nan 8.190 nan 0.000 0.443 126 Y N 6.986 127.289 120.300 0.005 0.000 2.341 126 Y HA 0.680 5.230 4.550 0.001 0.000 0.338 126 Y C -2.256 173.659 175.900 0.025 0.000 0.965 126 Y CA -2.911 55.200 58.100 0.018 0.000 1.108 126 Y CB 2.096 40.573 38.460 0.029 0.000 1.180 126 Y HN 0.540 nan 8.280 nan 0.000 0.458 127 P HA 0.263 nan 4.420 nan 0.000 0.278 127 P C -1.029 176.357 177.300 0.144 0.000 1.238 127 P CA -0.232 62.949 63.100 0.135 0.000 0.794 127 P CB 1.650 33.420 31.700 0.118 0.000 0.955 128 L N 1.811 123.106 121.223 0.121 0.000 2.366 128 L HA 0.631 4.972 4.340 0.001 0.000 0.266 128 L C 0.334 177.219 176.870 0.026 0.000 1.010 128 L CA -0.769 54.121 54.840 0.083 0.000 0.879 128 L CB 1.371 43.481 42.059 0.085 0.000 1.228 128 L HN 0.340 nan 8.230 nan 0.000 0.439 129 A N 4.292 127.134 122.820 0.037 0.000 2.320 129 A HA 0.895 5.215 4.320 0.001 0.000 0.334 129 A C -2.325 175.297 177.584 0.065 0.000 1.147 129 A CA -1.451 50.590 52.037 0.007 0.000 0.820 129 A CB 0.533 19.648 19.000 0.192 0.000 1.218 129 A HN 0.486 nan 8.150 nan 0.000 0.482 130 P HA 0.173 nan 4.420 nan 0.000 0.262 130 P C 0.451 177.821 177.300 0.116 0.000 1.199 130 P CA 0.443 63.597 63.100 0.090 0.000 0.763 130 P CB 0.464 32.229 31.700 0.108 0.000 0.790 131 G N 2.641 111.488 108.800 0.078 0.000 2.653 131 G HA2 0.266 4.226 3.960 0.001 0.000 0.265 131 G HA3 0.266 4.226 3.960 0.001 0.000 0.265 131 G C 0.096 175.033 174.900 0.063 0.000 1.237 131 G CA -0.682 44.460 45.100 0.070 0.000 0.946 131 G HN 0.848 nan 8.290 nan 0.000 0.522 132 C N -0.954 118.376 119.300 0.051 0.000 2.634 132 C HA 0.620 5.081 4.460 0.001 0.000 0.418 132 C C 1.446 176.456 174.990 0.033 0.000 1.373 132 C CA 0.068 59.110 59.018 0.040 0.000 1.756 132 C CB -0.274 27.485 27.740 0.031 0.000 2.589 132 C HN 2.023 nan 8.230 nan 0.000 0.602 133 G N 2.702 111.521 108.800 0.031 0.000 2.174 133 G HA2 -0.076 3.884 3.960 0.001 0.000 0.140 133 G HA3 -0.076 3.884 3.960 0.001 0.000 0.140 133 G C -0.211 174.706 174.900 0.028 0.000 1.031 133 G CA 0.116 45.230 45.100 0.025 0.000 0.728 133 G HN 1.093 nan 8.290 nan 0.000 0.496 134 D N 0.361 120.782 120.400 0.034 0.000 2.703 134 D HA 0.202 4.843 4.640 0.001 0.000 0.220 134 D C 0.079 176.398 176.300 0.033 0.000 1.188 134 D CA 1.850 55.874 54.000 0.040 0.000 0.862 134 D CB 0.362 41.184 40.800 0.038 0.000 1.223 134 D HN 0.213 nan 8.370 nan 0.000 0.524 135 T N 1.795 116.371 114.554 0.038 0.000 4.024 135 T HA 0.050 4.401 4.350 0.001 0.000 0.193 135 T C -0.838 173.885 174.700 0.039 0.000 0.697 135 T CA -0.625 61.493 62.100 0.031 0.000 1.393 135 T CB 0.143 69.026 68.868 0.024 0.000 0.962 135 T HN 0.320 nan 8.240 nan 0.000 0.583 136 T N 1.509 116.090 114.554 0.045 0.000 2.834 136 T HA 0.547 4.897 4.350 0.001 0.000 0.298 136 T C 1.225 175.950 174.700 0.042 0.000 0.966 136 T CA -0.205 61.929 62.100 0.056 0.000 1.141 136 T CB 1.496 70.405 68.868 0.069 0.000 0.905 136 T HN 0.534 nan 8.240 nan 0.000 0.535 137 G N 1.320 110.144 108.800 0.041 0.000 2.882 137 G HA2 0.350 4.310 3.960 0.001 0.000 0.164 137 G HA3 0.350 4.310 3.960 0.001 0.000 0.164 137 G C 1.025 175.944 174.900 0.033 0.000 1.429 137 G CA -0.469 44.649 45.100 0.030 0.000 1.059 137 G HN 0.629 nan 8.290 nan 0.000 0.581 138 S N -0.726 114.989 115.700 0.026 0.000 2.501 138 S HA 0.270 4.741 4.470 0.001 0.000 0.220 138 S C 0.784 175.401 174.600 0.028 0.000 0.997 138 S CA 0.078 58.293 58.200 0.025 0.000 0.919 138 S CB 0.225 63.435 63.200 0.016 0.000 0.778 138 S HN 0.294 nan 8.310 nan 0.000 0.523 139 S N 0.860 116.577 115.700 0.027 0.000 2.568 139 S HA 0.746 5.216 4.470 0.001 0.000 0.293 139 S C -0.789 173.829 174.600 0.030 0.000 1.089 139 S CA -0.738 57.474 58.200 0.021 0.000 0.945 139 S CB 2.178 65.380 63.200 0.003 0.000 1.077 139 S HN 0.133 nan 8.310 nan 0.000 0.485 140 V N 1.147 121.072 119.914 0.019 0.000 2.841 140 V HA 0.623 4.744 4.120 0.001 0.000 0.310 140 V C -0.451 175.595 176.094 -0.080 0.000 1.090 140 V CA -0.732 61.573 62.300 0.009 0.000 0.930 140 V CB 2.015 33.891 31.823 0.089 0.000 1.014 140 V HN 0.838 nan 8.190 nan 0.000 0.425 141 T N 5.461 119.958 114.554 -0.096 0.000 2.779 141 T HA 0.760 5.111 4.350 0.001 0.000 0.280 141 T C -0.433 174.146 174.700 -0.202 0.000 0.987 141 T CA -0.237 61.781 62.100 -0.138 0.000 0.966 141 T CB 0.837 69.669 68.868 -0.060 0.000 0.933 141 T HN 0.447 nan 8.240 nan 0.000 0.442 142 L N 1.829 122.871 121.223 -0.301 0.000 2.303 142 L HA 0.980 5.321 4.340 0.001 0.000 0.266 142 L C 0.617 177.409 176.870 -0.130 0.000 1.011 142 L CA -0.999 53.657 54.840 -0.307 0.000 0.818 142 L CB 2.106 43.844 42.059 -0.535 0.000 1.326 142 L HN 0.782 nan 8.230 nan 0.000 0.435 143 G N -0.761 108.100 108.800 0.100 0.000 2.645 143 G HA2 0.595 4.555 3.960 0.001 0.000 0.292 143 G HA3 0.595 4.555 3.960 0.001 0.000 0.292 143 G C -2.193 172.930 174.900 0.371 0.000 1.415 143 G CA -0.343 44.946 45.100 0.316 0.000 0.785 143 G HN 0.583 nan 8.290 nan 0.000 0.483 144 c N -0.186 118.603 118.600 0.316 0.000 2.481 144 c HA 0.613 5.183 4.570 0.001 0.000 0.324 144 c C -0.523 173.648 174.090 0.136 0.000 1.170 144 c CA -0.595 55.816 56.329 0.136 0.000 1.361 144 c CB 0.626 43.097 42.510 -0.065 0.000 1.977 144 c HN 0.779 nan 8.230 nan 0.000 0.459 145 L N 5.093 126.400 121.223 0.139 0.000 2.264 145 L HA 0.699 5.039 4.340 0.001 0.000 0.289 145 L C -0.568 176.362 176.870 0.100 0.000 1.044 145 L CA 0.277 55.217 54.840 0.167 0.000 0.807 145 L CB 1.026 43.234 42.059 0.248 0.000 1.192 145 L HN 0.511 nan 8.230 nan 0.000 0.425 146 V N 6.380 126.344 119.914 0.083 0.000 2.313 146 V HA 0.499 4.619 4.120 0.001 0.000 0.278 146 V C -0.055 176.144 176.094 0.175 0.000 1.017 146 V CA -0.593 61.718 62.300 0.018 0.000 0.823 146 V CB 0.647 32.421 31.823 -0.081 0.000 1.010 146 V HN 0.874 nan 8.190 nan 0.000 0.443 147 K N 2.199 122.695 120.400 0.159 0.000 2.409 147 K HA 0.826 5.146 4.320 0.001 0.000 0.252 147 K C 0.598 177.342 176.600 0.240 0.000 1.036 147 K CA -0.495 55.946 56.287 0.256 0.000 0.871 147 K CB 1.768 34.406 32.500 0.228 0.000 1.374 147 K HN 0.801 nan 8.250 nan 0.000 0.459 148 G N 0.788 109.699 108.800 0.185 0.000 2.356 148 G HA2 -0.288 3.673 3.960 0.001 0.000 0.296 148 G HA3 -0.288 3.673 3.960 0.001 0.000 0.296 148 G C -0.565 174.424 174.900 0.149 0.000 1.022 148 G CA 1.218 46.388 45.100 0.117 0.000 0.961 148 G HN 0.681 nan 8.290 nan 0.000 0.510 149 Y N -2.128 118.212 120.300 0.065 0.000 2.487 149 Y HA 0.870 5.421 4.550 0.001 0.000 0.337 149 Y C -0.487 175.559 175.900 0.243 0.000 1.076 149 Y CA -3.228 54.882 58.100 0.017 0.000 1.115 149 Y CB 1.490 39.785 38.460 -0.275 0.000 1.235 149 Y HN 0.373 nan 8.280 nan 0.000 0.468 150 F N 3.912 123.960 119.950 0.163 0.000 2.672 150 F HA 0.613 5.140 4.527 0.001 0.000 0.311 150 F C -2.918 173.128 175.800 0.410 0.000 1.113 150 F CA -2.110 56.032 58.000 0.237 0.000 0.996 150 F CB 2.287 41.329 39.000 0.070 0.000 1.286 150 F HN 0.476 nan 8.300 nan 0.000 0.441 151 P HA 0.209 nan 4.420 nan 0.000 0.317 151 P C -1.158 176.096 177.300 -0.078 0.000 1.307 151 P CA -0.169 62.339 63.100 -0.986 0.000 0.749 151 P CB 0.827 31.943 31.700 -0.974 0.000 1.377 152 E N 0.386 120.455 120.200 -0.218 0.000 2.373 152 E HA 0.325 4.675 4.350 0.001 0.000 0.263 152 E C -1.987 174.604 176.600 -0.015 0.000 1.073 152 E CA -1.354 54.932 56.400 -0.189 0.000 0.894 152 E CB -0.141 29.264 29.700 -0.491 0.000 1.008 152 E HN 0.304 nan 8.360 nan 0.000 0.420 153 P HA 0.437 nan 4.420 nan 0.000 0.296 153 P C -1.470 175.908 177.300 0.129 0.000 1.297 153 P CA -0.705 62.439 63.100 0.074 0.000 0.947 153 P CB 1.558 33.251 31.700 -0.011 0.000 1.366 154 V N -0.479 119.414 119.914 -0.035 0.000 2.823 154 V HA 0.536 4.656 4.120 0.001 0.000 0.312 154 V C -0.555 175.465 176.094 -0.123 0.000 1.072 154 V CA -0.276 61.921 62.300 -0.171 0.000 0.937 154 V CB 2.340 33.796 31.823 -0.611 0.000 1.013 154 V HN 0.649 nan 8.190 nan 0.000 0.430 155 T N 3.366 117.850 114.554 -0.116 0.000 2.864 155 T HA 0.462 4.813 4.350 0.001 0.000 0.299 155 T C -0.645 173.980 174.700 -0.125 0.000 1.011 155 T CA -0.374 61.670 62.100 -0.093 0.000 0.975 155 T CB 1.288 70.116 68.868 -0.066 0.000 0.962 155 T HN 0.319 nan 8.240 nan 0.000 0.448 156 V N 4.603 124.441 119.914 -0.126 0.000 2.348 156 V HA 0.528 4.649 4.120 0.001 0.000 0.270 156 V C 0.771 176.767 176.094 -0.163 0.000 1.037 156 V CA -0.703 61.486 62.300 -0.185 0.000 0.872 156 V CB 0.592 32.319 31.823 -0.160 0.000 1.002 156 V HN 1.048 nan 8.190 nan 0.000 0.464 157 T N 0.924 115.351 114.554 -0.212 0.000 2.888 157 T HA 0.628 4.978 4.350 0.001 0.000 0.284 157 T C -1.062 173.510 174.700 -0.213 0.000 1.017 157 T CA -0.652 61.379 62.100 -0.115 0.000 1.022 157 T CB 1.325 70.160 68.868 -0.055 0.000 1.013 157 T HN 0.460 nan 8.240 nan 0.000 0.465 158 W N 2.240 123.516 121.300 -0.040 0.000 2.376 158 W HA 0.491 5.152 4.660 0.001 0.000 0.312 158 W C 0.408 176.911 176.519 -0.028 0.000 1.060 158 W CA -0.142 57.180 57.345 -0.038 0.000 1.221 158 W CB 0.770 30.201 29.460 -0.049 0.000 1.281 158 W HN 1.029 nan 8.180 nan 0.000 0.456 159 N N 2.771 121.609 118.700 0.230 0.000 2.565 159 N HA -0.323 4.418 4.740 0.001 0.000 0.301 159 N C 0.539 176.107 175.510 0.097 0.000 1.368 159 N CA 1.680 54.823 53.050 0.155 0.000 0.669 159 N CB 0.012 38.637 38.487 0.230 0.000 1.026 159 N HN 0.585 nan 8.380 nan 0.000 0.500 160 S N 0.492 116.223 115.700 0.052 0.000 3.257 160 S HA -0.232 4.239 4.470 0.001 0.000 0.300 160 S C 1.736 176.356 174.600 0.034 0.000 1.275 160 S CA 1.877 60.098 58.200 0.036 0.000 1.023 160 S CB -1.999 61.226 63.200 0.042 0.000 1.180 160 S HN 2.096 nan 8.310 nan 0.000 0.660 161 G N 0.024 108.851 108.800 0.045 0.000 2.347 161 G HA2 -0.411 3.550 3.960 0.001 0.000 0.247 161 G HA3 -0.411 3.550 3.960 0.001 0.000 0.247 161 G C 1.042 175.973 174.900 0.051 0.000 1.037 161 G CA 0.873 45.998 45.100 0.042 0.000 0.622 161 G HN 1.270 nan 8.290 nan 0.000 0.521 162 S N 0.337 116.067 115.700 0.050 0.000 2.374 162 S HA -0.010 4.460 4.470 0.001 0.000 0.227 162 S C 1.157 175.782 174.600 0.043 0.000 1.037 162 S CA 1.035 59.260 58.200 0.042 0.000 1.024 162 S CB -0.105 63.121 63.200 0.043 0.000 0.861 162 S HN 0.421 nan 8.310 nan 0.000 0.456 163 L N 3.139 124.409 121.223 0.078 0.000 2.401 163 L HA 0.221 4.561 4.340 0.001 0.000 0.283 163 L C 0.216 177.123 176.870 0.061 0.000 1.151 163 L CA 0.375 55.254 54.840 0.065 0.000 0.942 163 L CB -0.215 41.914 42.059 0.117 0.000 1.283 163 L HN 0.255 nan 8.230 nan 0.000 0.442 164 S N -0.983 114.712 115.700 -0.007 0.000 2.780 164 S HA 0.060 4.531 4.470 0.001 0.000 0.248 164 S C 0.801 175.344 174.600 -0.095 0.000 1.036 164 S CA -0.411 57.769 58.200 -0.034 0.000 1.061 164 S CB 0.494 63.684 63.200 -0.017 0.000 1.037 164 S HN 0.490 nan 8.310 nan 0.000 0.584 165 S N 3.763 119.400 115.700 -0.105 0.000 2.962 165 S HA 0.213 4.683 4.470 0.001 0.000 0.320 165 S C 0.286 174.771 174.600 -0.192 0.000 1.186 165 S CA -0.170 57.957 58.200 -0.122 0.000 1.180 165 S CB -0.770 62.370 63.200 -0.101 0.000 1.491 165 S HN 0.549 nan 8.310 nan 0.000 0.556 166 S N 0.019 115.595 115.700 -0.206 0.000 3.667 166 S HA -0.119 4.351 4.470 0.001 0.000 0.405 166 S C 0.173 174.514 174.600 -0.431 0.000 0.913 166 S CA -0.077 57.938 58.200 -0.308 0.000 1.288 166 S CB -1.989 61.077 63.200 -0.224 0.000 0.905 166 S HN 0.528 nan 8.310 nan 0.000 0.550 167 V N 1.698 121.369 119.914 -0.405 0.000 2.743 167 V HA 0.537 4.658 4.120 0.001 0.000 0.301 167 V C 0.424 176.238 176.094 -0.467 0.000 1.057 167 V CA -0.434 61.650 62.300 -0.360 0.000 1.006 167 V CB 1.514 33.253 31.823 -0.140 0.000 1.024 167 V HN 0.729 nan 8.190 nan 0.000 0.473 168 H N 0.473 119.455 119.070 -0.146 0.000 3.108 168 H HA 0.427 4.983 4.556 0.001 0.000 0.329 168 H C -0.623 174.435 175.328 -0.451 0.000 0.978 168 H CA -0.409 55.437 56.048 -0.337 0.000 1.413 168 H CB 1.456 30.979 29.762 -0.399 0.000 1.670 168 H HN 0.659 nan 8.280 nan 0.000 0.512 169 T N 3.969 118.329 114.554 -0.323 0.000 2.795 169 T HA 0.358 4.708 4.350 0.001 0.000 0.282 169 T C -0.336 174.109 174.700 -0.425 0.000 0.980 169 T CA -0.556 61.424 62.100 -0.201 0.000 1.012 169 T CB 0.520 69.362 68.868 -0.044 0.000 0.936 169 T HN 0.176 nan 8.240 nan 0.000 0.457 170 F N 2.417 122.425 119.950 0.096 0.000 2.432 170 F HA 0.502 5.030 4.527 0.001 0.000 0.329 170 F C -1.957 173.882 175.800 0.064 0.000 1.076 170 F CA -2.800 55.242 58.000 0.071 0.000 1.018 170 F CB 0.236 39.273 39.000 0.062 0.000 1.201 170 F HN 0.320 nan 8.300 nan 0.000 0.489 171 P HA 0.185 nan 4.420 nan 0.000 0.269 171 P C -0.894 176.500 177.300 0.157 0.000 1.209 171 P CA -0.314 62.865 63.100 0.132 0.000 0.776 171 P CB 0.434 32.198 31.700 0.107 0.000 0.876 172 A N 3.009 125.899 122.820 0.116 0.000 2.351 172 A HA 0.545 4.865 4.320 0.001 0.000 0.257 172 A C -0.410 177.281 177.584 0.178 0.000 1.087 172 A CA -0.215 51.910 52.037 0.147 0.000 0.798 172 A CB -0.211 18.828 19.000 0.064 0.000 1.033 172 A HN 0.520 nan 8.150 nan 0.000 0.488 173 L N 1.267 122.633 121.223 0.237 0.000 2.401 173 L HA 0.432 4.772 4.340 0.001 0.000 0.266 173 L C -0.717 176.284 176.870 0.217 0.000 0.991 173 L CA -0.817 54.153 54.840 0.216 0.000 0.818 173 L CB 1.885 44.020 42.059 0.128 0.000 1.321 173 L HN 0.667 nan 8.230 nan 0.000 0.413 174 L N 2.619 123.913 121.223 0.119 0.000 2.331 174 L HA 0.343 4.684 4.340 0.001 0.000 0.278 174 L C -0.298 176.536 176.870 -0.061 0.000 1.106 174 L CA 0.439 55.204 54.840 -0.126 0.000 0.824 174 L CB 1.066 43.004 42.059 -0.201 0.000 1.142 174 L HN 0.638 nan 8.230 nan 0.000 0.443 175 Q N 2.816 122.566 119.800 -0.084 0.000 2.292 175 Q HA 0.401 4.742 4.340 0.001 0.000 0.270 175 Q C -0.017 175.940 176.000 -0.072 0.000 1.024 175 Q CA -0.184 55.592 55.803 -0.044 0.000 0.768 175 Q CB 1.721 30.455 28.738 -0.007 0.000 1.250 175 Q HN 0.664 nan 8.270 nan 0.000 0.447 176 S N 3.285 118.947 115.700 -0.064 0.000 3.521 176 S HA -0.212 4.259 4.470 0.001 0.000 0.362 176 S C 0.854 175.387 174.600 -0.111 0.000 1.044 176 S CA 1.296 59.453 58.200 -0.071 0.000 1.091 176 S CB -1.807 61.362 63.200 -0.051 0.000 0.908 176 S HN 1.700 nan 8.310 nan 0.000 0.473 177 G N -0.872 107.838 108.800 -0.151 0.000 2.143 177 G HA2 -0.275 3.686 3.960 0.001 0.000 0.248 177 G HA3 -0.275 3.686 3.960 0.001 0.000 0.248 177 G C -0.171 174.563 174.900 -0.278 0.000 0.991 177 G CA 0.450 45.417 45.100 -0.223 0.000 0.689 177 G HN 0.719 nan 8.290 nan 0.000 0.522 178 L N -1.132 119.947 121.223 -0.240 0.000 2.409 178 L HA 0.589 4.929 4.340 0.001 0.000 0.262 178 L C -0.113 176.576 176.870 -0.302 0.000 0.992 178 L CA -1.467 53.243 54.840 -0.217 0.000 0.817 178 L CB 1.549 43.552 42.059 -0.092 0.000 1.350 178 L HN 0.029 nan 8.230 nan 0.000 0.411 179 Y N 0.374 120.508 120.300 -0.276 0.000 2.301 179 Y HA 0.456 5.006 4.550 0.001 0.000 0.328 179 Y C 0.662 176.383 175.900 -0.298 0.000 1.242 179 Y CA -0.064 57.765 58.100 -0.452 0.000 1.323 179 Y CB 1.591 39.410 38.460 -1.068 0.000 1.266 179 Y HN 0.377 nan 8.280 nan 0.000 0.527 180 T N 4.557 119.196 114.554 0.143 0.000 2.952 180 T HA 0.620 4.971 4.350 0.001 0.000 0.305 180 T C -1.230 173.638 174.700 0.280 0.000 1.064 180 T CA -0.766 61.475 62.100 0.235 0.000 1.008 180 T CB 0.520 69.478 68.868 0.151 0.000 1.078 180 T HN 0.701 nan 8.240 nan 0.000 0.459 181 M N 3.526 123.312 119.600 0.311 0.000 2.520 181 M HA 0.653 5.134 4.480 0.001 0.000 0.283 181 M C -1.604 174.821 176.300 0.208 0.000 1.237 181 M CA -0.485 54.968 55.300 0.256 0.000 0.885 181 M CB 2.266 35.038 32.600 0.287 0.000 1.727 181 M HN 0.728 nan 8.290 nan 0.000 0.468 182 S N 1.475 117.320 115.700 0.243 0.000 2.570 182 S HA 0.818 5.289 4.470 0.001 0.000 0.286 182 S C -1.001 173.837 174.600 0.396 0.000 1.099 182 S CA -0.754 57.602 58.200 0.260 0.000 0.913 182 S CB 1.985 65.296 63.200 0.185 0.000 1.085 182 S HN 0.723 nan 8.310 nan 0.000 0.480 183 S N 0.846 116.773 115.700 0.378 0.000 2.538 183 S HA 0.788 5.259 4.470 0.001 0.000 0.288 183 S C -0.930 173.996 174.600 0.544 0.000 1.108 183 S CA -0.443 58.032 58.200 0.457 0.000 0.971 183 S CB 1.222 64.670 63.200 0.414 0.000 1.041 183 S HN 1.410 nan 8.310 nan 0.000 0.483 184 S N 2.754 118.696 115.700 0.404 0.000 2.521 184 S HA 0.785 5.256 4.470 0.001 0.000 0.295 184 S C -1.136 173.304 174.600 -0.267 0.000 1.098 184 S CA -0.710 57.574 58.200 0.140 0.000 0.999 184 S CB 1.499 64.844 63.200 0.243 0.000 1.034 184 S HN 0.915 nan 8.310 nan 0.000 0.483 185 V N 2.611 122.108 119.914 -0.694 0.000 2.540 185 V HA 0.665 4.786 4.120 0.001 0.000 0.302 185 V C -0.647 175.152 176.094 -0.492 0.000 1.035 185 V CA -0.118 61.687 62.300 -0.826 0.000 0.873 185 V CB 2.067 33.015 31.823 -1.458 0.000 0.992 185 V HN 1.111 nan 8.190 nan 0.000 0.428 186 T N 6.642 121.006 114.554 -0.317 0.000 2.749 186 T HA 0.619 4.969 4.350 0.001 0.000 0.287 186 T C -0.379 174.215 174.700 -0.177 0.000 0.970 186 T CA -0.160 61.823 62.100 -0.195 0.000 0.980 186 T CB 1.083 69.892 68.868 -0.097 0.000 0.924 186 T HN 0.958 nan 8.240 nan 0.000 0.456 187 V N 2.227 122.056 119.914 -0.143 0.000 3.126 187 V HA 0.833 4.954 4.120 0.001 0.000 0.314 187 V C -3.091 172.991 176.094 -0.020 0.000 1.138 187 V CA -3.392 58.858 62.300 -0.083 0.000 1.034 187 V CB 1.776 33.543 31.823 -0.093 0.000 1.075 187 V HN 0.450 nan 8.190 nan 0.000 0.442 188 P HA 0.236 nan 4.420 nan 0.000 0.276 188 P C 0.902 178.239 177.300 0.062 0.000 1.243 188 P CA 0.245 63.360 63.100 0.025 0.000 0.768 188 P CB 1.121 32.832 31.700 0.018 0.000 0.856 189 S N 1.301 117.043 115.700 0.070 0.000 2.493 189 S HA -0.165 4.305 4.470 0.001 0.000 0.243 189 S C 1.402 176.047 174.600 0.076 0.000 0.991 189 S CA 1.426 59.686 58.200 0.100 0.000 0.957 189 S CB -1.222 62.028 63.200 0.083 0.000 0.756 189 S HN 0.464 nan 8.310 nan 0.000 0.521 190 S N 1.028 116.760 115.700 0.053 0.000 2.561 190 S HA -0.009 4.462 4.470 0.001 0.000 0.225 190 S C 1.726 176.353 174.600 0.046 0.000 0.977 190 S CA 0.730 58.952 58.200 0.036 0.000 0.926 190 S CB -0.604 62.611 63.200 0.025 0.000 0.769 190 S HN 0.869 nan 8.310 nan 0.000 0.533 191 T N -3.362 111.240 114.554 0.079 0.000 3.056 191 T HA 0.184 4.534 4.350 0.001 0.000 0.241 191 T C -0.012 174.786 174.700 0.163 0.000 1.006 191 T CA -0.445 61.714 62.100 0.098 0.000 1.115 191 T CB -0.382 68.539 68.868 0.089 0.000 0.939 191 T HN 0.481 nan 8.240 nan 0.000 0.462 192 W N 3.478 124.781 121.300 0.004 0.000 2.478 192 W HA 0.567 5.228 4.660 0.001 0.000 0.318 192 W C -2.605 173.921 176.519 0.011 0.000 1.062 192 W CA -2.465 54.888 57.345 0.013 0.000 1.210 192 W CB 2.266 31.735 29.460 0.014 0.000 1.325 192 W HN -0.014 nan 8.180 nan 0.000 0.496 193 P HA -0.021 nan 4.420 nan 0.000 0.255 193 P C 1.137 178.203 177.300 -0.390 0.000 1.248 193 P CA 0.698 63.230 63.100 -0.945 0.000 0.807 193 P CB 0.476 31.492 31.700 -1.141 0.000 1.150 194 S N -0.866 114.721 115.700 -0.189 0.000 2.465 194 S HA -0.112 4.359 4.470 0.001 0.000 0.241 194 S C 0.600 175.178 174.600 -0.037 0.000 1.000 194 S CA 1.009 59.156 58.200 -0.089 0.000 0.964 194 S CB -0.610 62.565 63.200 -0.043 0.000 0.763 194 S HN 0.321 nan 8.310 nan 0.000 0.512 195 E N 0.333 120.536 120.200 0.005 0.000 2.390 195 E HA 0.358 4.709 4.350 0.001 0.000 0.277 195 E C -0.920 175.771 176.600 0.152 0.000 0.939 195 E CA -0.755 55.685 56.400 0.067 0.000 0.769 195 E CB 1.663 31.412 29.700 0.082 0.000 1.251 195 E HN 0.211 nan 8.360 nan 0.000 0.450 196 T N -1.323 113.320 114.554 0.148 0.000 2.919 196 T HA 0.420 4.770 4.350 0.001 0.000 0.302 196 T C -0.012 174.841 174.700 0.255 0.000 1.031 196 T CA -0.599 61.625 62.100 0.207 0.000 1.127 196 T CB 0.442 69.390 68.868 0.134 0.000 0.952 196 T HN 0.132 nan 8.240 nan 0.000 0.540 197 V N 3.351 123.460 119.914 0.325 0.000 2.525 197 V HA 0.568 4.688 4.120 0.001 0.000 0.299 197 V C -0.168 176.080 176.094 0.256 0.000 1.034 197 V CA -0.814 61.653 62.300 0.278 0.000 0.863 197 V CB 1.879 33.802 31.823 0.166 0.000 0.999 197 V HN 1.191 nan 8.190 nan 0.000 0.423 198 T N 2.795 117.475 114.554 0.210 0.000 2.881 198 T HA 0.450 4.800 4.350 0.001 0.000 0.290 198 T C -0.271 174.345 174.700 -0.140 0.000 1.000 198 T CA -0.550 61.585 62.100 0.058 0.000 0.978 198 T CB 1.458 70.340 68.868 0.023 0.000 0.997 198 T HN 0.959 nan 8.240 nan 0.000 0.443 199 c N 1.625 119.940 118.600 -0.475 0.000 2.341 199 c HA 0.873 5.443 4.570 0.001 0.000 0.338 199 c C 0.176 173.955 174.090 -0.518 0.000 1.257 199 c CA -0.810 54.904 56.329 -1.024 0.000 1.883 199 c CB -0.084 41.433 42.510 -1.656 0.000 2.334 199 c HN 0.791 nan 8.230 nan 0.000 0.524 200 S N 2.661 118.114 115.700 -0.413 0.000 2.456 200 S HA 0.615 5.085 4.470 0.001 0.000 0.316 200 S C -0.427 174.021 174.600 -0.252 0.000 1.089 200 S CA -0.533 57.518 58.200 -0.249 0.000 1.101 200 S CB 1.248 64.353 63.200 -0.158 0.000 0.995 200 S HN 0.781 nan 8.310 nan 0.000 0.468 201 V N 2.455 122.235 119.914 -0.223 0.000 2.398 201 V HA 0.768 4.889 4.120 0.001 0.000 0.286 201 V C 0.195 176.200 176.094 -0.148 0.000 1.026 201 V CA -0.639 61.536 62.300 -0.208 0.000 0.868 201 V CB 1.074 32.755 31.823 -0.236 0.000 0.982 201 V HN 1.003 nan 8.190 nan 0.000 0.443 202 A N 3.387 126.133 122.820 -0.124 0.000 2.318 202 A HA 0.675 4.995 4.320 0.001 0.000 0.324 202 A C -0.515 177.055 177.584 -0.024 0.000 1.170 202 A CA -0.489 51.506 52.037 -0.070 0.000 0.810 202 A CB 0.661 19.623 19.000 -0.064 0.000 1.198 202 A HN 0.992 nan 8.150 nan 0.000 0.484 203 H N 5.305 124.304 119.070 -0.119 0.000 2.675 203 H HA 0.243 4.800 4.556 0.001 0.000 0.258 203 H C -2.025 173.273 175.328 -0.049 0.000 1.271 203 H CA -1.993 53.994 56.048 -0.102 0.000 1.462 203 H CB 1.684 31.389 29.762 -0.096 0.000 1.467 203 H HN 0.501 nan 8.280 nan 0.000 0.501 204 P HA -0.220 nan 4.420 nan 0.000 0.215 204 P C 1.451 178.583 177.300 -0.279 0.000 1.157 204 P CA 1.714 64.697 63.100 -0.194 0.000 0.874 204 P CB 0.154 31.776 31.700 -0.131 0.000 0.790 205 A N 0.349 122.876 122.820 -0.489 0.000 2.042 205 A HA -0.181 4.140 4.320 0.001 0.000 0.222 205 A C 1.961 179.387 177.584 -0.263 0.000 1.167 205 A CA 2.523 54.319 52.037 -0.403 0.000 0.649 205 A CB -1.233 17.456 19.000 -0.520 0.000 0.809 205 A HN 0.480 nan 8.150 nan 0.000 0.457 206 S N -3.585 111.946 115.700 -0.282 0.000 3.031 206 S HA 0.367 4.837 4.470 0.001 0.000 0.253 206 S C 0.569 175.153 174.600 -0.027 0.000 0.996 206 S CA 0.765 58.935 58.200 -0.049 0.000 1.098 206 S CB -0.180 63.082 63.200 0.103 0.000 1.042 206 S HN 0.956 nan 8.310 nan 0.000 0.593 207 S N 0.730 116.387 115.700 -0.072 0.000 3.017 207 S HA -0.212 4.258 4.470 0.001 0.000 0.283 207 S C 0.556 175.146 174.600 -0.017 0.000 1.304 207 S CA 1.704 59.879 58.200 -0.042 0.000 1.224 207 S CB -2.618 60.568 63.200 -0.024 0.000 1.480 207 S HN 0.896 nan 8.310 nan 0.000 0.698 208 T N 2.748 117.311 114.554 0.014 0.000 2.867 208 T HA 0.393 4.743 4.350 0.001 0.000 0.297 208 T C 0.214 174.914 174.700 0.001 0.000 0.989 208 T CA 0.245 62.360 62.100 0.025 0.000 1.159 208 T CB 0.820 69.726 68.868 0.064 0.000 0.928 208 T HN 0.267 nan 8.240 nan 0.000 0.538 209 T N 3.425 117.966 114.554 -0.021 0.000 2.847 209 T HA 0.524 4.874 4.350 0.001 0.000 0.291 209 T C -0.312 174.356 174.700 -0.053 0.000 0.998 209 T CA -0.598 61.476 62.100 -0.043 0.000 0.967 209 T CB 0.992 69.835 68.868 -0.041 0.000 0.954 209 T HN 0.433 nan 8.240 nan 0.000 0.441 210 V N 2.812 122.679 119.914 -0.079 0.000 2.680 210 V HA 0.593 4.713 4.120 0.001 0.000 0.309 210 V C -0.700 175.330 176.094 -0.106 0.000 1.052 210 V CA -0.938 61.309 62.300 -0.088 0.000 0.908 210 V CB 2.306 34.063 31.823 -0.110 0.000 1.001 210 V HN 0.753 nan 8.190 nan 0.000 0.431 211 D N 2.292 122.639 120.400 -0.088 0.000 2.502 211 D HA 0.669 5.310 4.640 0.001 0.000 0.249 211 D C -0.729 175.524 176.300 -0.077 0.000 1.092 211 D CA -0.469 53.478 54.000 -0.088 0.000 0.839 211 D CB 1.667 42.435 40.800 -0.053 0.000 1.264 211 D HN 0.284 nan 8.370 nan 0.000 0.511 212 K N 2.023 122.364 120.400 -0.099 0.000 2.535 212 K HA 0.337 4.658 4.320 0.001 0.000 0.253 212 K C -0.729 175.864 176.600 -0.012 0.000 0.953 212 K CA -0.646 55.609 56.287 -0.053 0.000 0.863 212 K CB 1.234 33.694 32.500 -0.068 0.000 1.111 212 K HN 0.131 nan 8.250 nan 0.000 0.431 213 K N 3.224 123.651 120.400 0.045 0.000 2.276 213 K HA 0.283 4.604 4.320 0.001 0.000 0.283 213 K C -0.271 176.428 176.600 0.165 0.000 1.044 213 K CA -0.789 55.564 56.287 0.109 0.000 0.944 213 K CB 0.930 33.495 32.500 0.108 0.000 1.012 213 K HN 0.317 nan 8.250 nan 0.000 0.472 214 L N 3.681 125.051 121.223 0.245 0.000 2.290 214 L HA 0.136 4.476 4.340 0.001 0.000 0.284 214 L C 0.474 177.674 176.870 0.550 0.000 1.078 214 L CA 0.086 55.108 54.840 0.303 0.000 0.815 214 L CB 0.647 42.776 42.059 0.118 0.000 1.162 214 L HN 0.385 nan 8.230 nan 0.000 0.435 215 E N 4.078 124.532 120.200 0.424 0.000 2.207 215 E HA 0.498 4.848 4.350 0.001 0.000 0.270 215 E C -2.305 174.529 176.600 0.391 0.000 0.927 215 E CA -1.973 54.632 56.400 0.340 0.000 0.799 215 E CB 1.299 31.105 29.700 0.177 0.000 1.172 215 E HN 0.262 nan 8.360 nan 0.000 0.404 216 P HA 0.212 nan 4.420 nan 0.000 0.276 216 P C -0.148 177.225 177.300 0.122 0.000 1.244 216 P CA -0.168 63.025 63.100 0.154 0.000 0.801 216 P CB 0.901 32.511 31.700 -0.150 0.000 1.006 217 S N 0.000 115.779 115.700 0.131 0.000 2.498 217 S HA 0.000 4.470 4.470 0.001 0.000 0.327 217 S CA 0.000 58.255 58.200 0.091 0.000 1.107 217 S CB 0.000 63.233 63.200 0.055 0.000 0.593 217 S HN 0.000 nan 8.310 nan 0.000 0.517