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 2bob_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGYTFT SDWIHWVKQR PGHGLEWIGE DATA SEQUENCE IIPSYGRANY NEKIQKKATL TADKSSSTAF MQLSSLTSED SAVYYcARER DATA SEQUENCE GDGYFAVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS SSWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPRD 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 0.000 175.998 176.000 -0.004 0.000 1.003 1 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 1 Q CB 0.000 28.722 28.738 -0.026 0.000 1.108 2 V N 2.242 122.154 119.914 -0.003 0.000 2.637 2 V HA 0.068 4.188 4.120 0.000 0.000 0.296 2 V C 1.102 177.192 176.094 -0.006 0.000 1.046 2 V CA 0.499 62.801 62.300 0.005 0.000 1.066 2 V CB 1.098 32.925 31.823 0.006 0.000 0.968 2 V HN 0.716 nan 8.190 nan 0.000 0.483 3 Q N 3.484 123.284 119.800 0.001 0.000 2.442 3 Q HA 0.330 4.670 4.340 0.000 0.000 0.228 3 Q C -0.387 175.596 176.000 -0.028 0.000 0.902 3 Q CA 0.374 56.168 55.803 -0.015 0.000 0.933 3 Q CB 0.793 29.531 28.738 0.000 0.000 1.071 3 Q HN 0.547 nan 8.270 nan 0.000 0.562 4 L N 1.728 122.940 121.223 -0.019 0.000 2.333 4 L HA 0.376 4.716 4.340 0.000 0.000 0.280 4 L C -0.636 176.219 176.870 -0.024 0.000 1.004 4 L CA -0.341 54.472 54.840 -0.044 0.000 0.820 4 L CB 1.900 43.919 42.059 -0.068 0.000 1.247 4 L HN -0.064 nan 8.230 nan 0.000 0.416 5 Q N 3.840 123.619 119.800 -0.035 0.000 2.368 5 Q HA 0.403 4.743 4.340 0.000 0.000 0.263 5 Q C -1.225 174.768 176.000 -0.011 0.000 1.009 5 Q CA -0.474 55.319 55.803 -0.017 0.000 0.818 5 Q CB 2.228 30.955 28.738 -0.018 0.000 1.239 5 Q HN 0.523 nan 8.270 nan 0.000 0.464 6 Q N 2.637 122.442 119.800 0.009 0.000 2.309 6 Q HA 0.480 4.820 4.340 0.000 0.000 0.264 6 Q C -2.326 173.688 176.000 0.024 0.000 1.008 6 Q CA -2.295 53.528 55.803 0.033 0.000 0.853 6 Q CB 1.310 30.082 28.738 0.057 0.000 1.314 6 Q HN 0.355 nan 8.270 nan 0.000 0.448 7 P HA -0.080 nan 4.420 nan 0.000 0.265 7 P C 0.671 177.967 177.300 -0.008 0.000 1.187 7 P CA 0.292 63.397 63.100 0.008 0.000 0.766 7 P CB 0.529 32.238 31.700 0.014 0.000 0.820 8 G N 1.655 110.435 108.800 -0.033 0.000 2.418 8 G HA2 0.115 4.075 3.960 0.000 0.000 0.217 8 G HA3 0.115 4.075 3.960 0.000 0.000 0.217 8 G C 0.368 175.226 174.900 -0.070 0.000 1.158 8 G CA 1.059 46.125 45.100 -0.057 0.000 0.771 8 G HN 0.838 nan 8.290 nan 0.000 0.545 9 A N -1.535 121.241 122.820 -0.074 0.000 2.609 9 A HA 0.729 5.049 4.320 0.000 0.000 0.291 9 A C -1.640 175.911 177.584 -0.056 0.000 1.096 9 A CA -0.619 51.370 52.037 -0.080 0.000 0.684 9 A CB 1.504 20.420 19.000 -0.140 0.000 1.282 9 A HN 0.010 nan 8.150 nan 0.000 0.412 10 E N 0.615 120.788 120.200 -0.046 0.000 2.334 10 E HA 0.305 4.655 4.350 0.000 0.000 0.280 10 E C -1.838 174.750 176.600 -0.020 0.000 0.899 10 E CA -0.547 55.835 56.400 -0.030 0.000 0.813 10 E CB 1.931 31.612 29.700 -0.030 0.000 1.318 10 E HN 0.531 nan 8.360 nan 0.000 0.399 11 L N 3.119 124.341 121.223 -0.003 0.000 2.349 11 L HA 0.396 4.736 4.340 0.000 0.000 0.275 11 L C -0.875 176.019 176.870 0.041 0.000 1.115 11 L CA -0.247 54.613 54.840 0.033 0.000 0.820 11 L CB 1.131 43.241 42.059 0.084 0.000 1.135 11 L HN 0.281 nan 8.230 nan 0.000 0.445 12 V N 4.418 124.363 119.914 0.051 0.000 2.841 12 V HA 0.474 4.594 4.120 0.000 0.000 0.310 12 V C -0.406 175.721 176.094 0.055 0.000 1.090 12 V CA -1.166 61.155 62.300 0.036 0.000 0.930 12 V CB 2.062 33.890 31.823 0.009 0.000 1.014 12 V HN 0.639 nan 8.190 nan 0.000 0.425 13 K N 2.924 123.349 120.400 0.041 0.000 2.174 13 K HA 0.431 4.751 4.320 0.000 0.000 0.275 13 K C -2.651 173.967 176.600 0.029 0.000 1.015 13 K CA -1.687 54.625 56.287 0.041 0.000 0.933 13 K CB 1.052 33.570 32.500 0.030 0.000 1.025 13 K HN 0.347 nan 8.250 nan 0.000 0.463 14 P HA -0.170 nan 4.420 nan 0.000 0.259 14 P C 0.748 178.055 177.300 0.012 0.000 1.163 14 P CA 1.363 64.477 63.100 0.023 0.000 0.760 14 P CB 0.291 32.005 31.700 0.023 0.000 0.762 15 G N 2.017 110.821 108.800 0.006 0.000 2.363 15 G HA2 -0.268 3.692 3.960 0.000 0.000 0.238 15 G HA3 -0.268 3.692 3.960 0.000 0.000 0.238 15 G C 0.640 175.535 174.900 -0.008 0.000 1.062 15 G CA 0.176 45.275 45.100 -0.002 0.000 0.629 15 G HN 0.850 nan 8.290 nan 0.000 0.514 16 A N 0.020 122.836 122.820 -0.006 0.000 2.364 16 A HA 0.704 5.024 4.320 0.000 0.000 0.258 16 A C 0.910 178.479 177.584 -0.025 0.000 1.131 16 A CA 1.486 53.516 52.037 -0.013 0.000 0.800 16 A CB 0.235 19.232 19.000 -0.005 0.000 1.086 16 A HN 2.208 nan 8.150 nan 0.000 0.508 17 S N -1.742 113.937 115.700 -0.036 0.000 2.540 17 S HA 0.612 5.082 4.470 0.000 0.000 0.275 17 S C -0.917 173.646 174.600 -0.063 0.000 1.123 17 S CA -0.319 57.848 58.200 -0.056 0.000 0.907 17 S CB 1.127 64.291 63.200 -0.060 0.000 1.081 17 S HN 1.832 nan 8.310 nan 0.000 0.476 18 V N 1.587 121.448 119.914 -0.088 0.000 2.960 18 V HA 0.766 4.886 4.120 0.000 0.000 0.315 18 V C -1.173 174.850 176.094 -0.118 0.000 1.087 18 V CA -0.904 61.342 62.300 -0.090 0.000 0.982 18 V CB 2.060 33.828 31.823 -0.091 0.000 1.039 18 V HN 1.082 nan 8.190 nan 0.000 0.437 19 K N 5.550 125.896 120.400 -0.089 0.000 2.521 19 K HA 0.531 4.851 4.320 0.000 0.000 0.248 19 K C -1.151 175.428 176.600 -0.035 0.000 0.978 19 K CA -0.561 55.680 56.287 -0.076 0.000 0.947 19 K CB 0.875 33.347 32.500 -0.046 0.000 1.165 19 K HN 0.706 nan 8.250 nan 0.000 0.445 20 L N 2.356 123.508 121.223 -0.117 0.000 2.418 20 L HA 0.349 4.689 4.340 0.000 0.000 0.265 20 L C 0.577 177.480 176.870 0.055 0.000 1.143 20 L CA -0.501 54.306 54.840 -0.055 0.000 0.809 20 L CB 1.316 43.295 42.059 -0.133 0.000 1.124 20 L HN 0.673 nan 8.230 nan 0.000 0.456 21 S N 0.247 116.031 115.700 0.139 0.000 2.638 21 S HA 0.658 5.128 4.470 0.000 0.000 0.302 21 S C -0.868 173.822 174.600 0.149 0.000 1.096 21 S CA -0.795 57.452 58.200 0.078 0.000 0.953 21 S CB 2.079 65.308 63.200 0.049 0.000 1.107 21 S HN 0.766 nan 8.310 nan 0.000 0.503 22 c N 2.636 121.225 118.600 -0.018 0.000 2.982 22 c HA 0.600 5.170 4.570 0.000 0.000 0.372 22 c C -1.219 172.782 174.090 -0.148 0.000 1.061 22 c CA -0.530 55.763 56.329 -0.059 0.000 1.309 22 c CB 0.326 42.742 42.510 -0.157 0.000 1.766 22 c HN 0.916 nan 8.230 nan 0.000 0.504 23 K N 3.813 124.147 120.400 -0.110 0.000 2.240 23 K HA 0.729 5.049 4.320 0.000 0.000 0.271 23 K C 0.032 176.581 176.600 -0.085 0.000 1.018 23 K CA 0.120 56.346 56.287 -0.101 0.000 0.874 23 K CB 1.664 34.127 32.500 -0.063 0.000 1.098 23 K HN 0.898 nan 8.250 nan 0.000 0.458 24 A N 2.344 125.111 122.820 -0.087 0.000 2.295 24 A HA 0.688 5.008 4.320 0.000 0.000 0.318 24 A C -0.276 177.266 177.584 -0.069 0.000 1.134 24 A CA -0.329 51.661 52.037 -0.079 0.000 0.827 24 A CB 0.771 19.721 19.000 -0.083 0.000 1.136 24 A HN 0.807 nan 8.150 nan 0.000 0.493 25 S N -0.201 115.457 115.700 -0.069 0.000 2.643 25 S HA 0.843 5.313 4.470 0.000 0.000 0.270 25 S C 0.119 174.660 174.600 -0.097 0.000 1.166 25 S CA 0.495 58.647 58.200 -0.080 0.000 0.815 25 S CB 0.655 63.814 63.200 -0.069 0.000 1.139 25 S HN 2.848 nan 8.310 nan 0.000 0.472 26 G N 0.255 108.970 108.800 -0.142 0.000 2.681 26 G HA2 -0.152 3.808 3.960 0.000 0.000 0.220 26 G HA3 -0.152 3.808 3.960 0.000 0.000 0.220 26 G C -0.791 173.963 174.900 -0.243 0.000 1.353 26 G CA -0.314 44.658 45.100 -0.213 0.000 0.872 26 G HN 1.287 nan 8.290 nan 0.000 0.557 27 Y N 1.790 121.974 120.300 -0.194 0.000 2.770 27 Y HA 0.295 4.845 4.550 0.000 0.000 0.342 27 Y C 1.648 177.221 175.900 -0.545 0.000 1.221 27 Y CA 0.900 58.755 58.100 -0.408 0.000 1.560 27 Y CB 0.168 38.354 38.460 -0.457 0.000 1.213 27 Y HN 0.508 nan 8.280 nan 0.000 0.525 28 T N 5.209 119.548 114.554 -0.359 0.000 2.856 28 T HA 0.433 4.783 4.350 0.000 0.000 0.292 28 T C -0.591 173.777 174.700 -0.553 0.000 0.980 28 T CA -0.392 61.514 62.100 -0.323 0.000 1.091 28 T CB 0.335 69.112 68.868 -0.151 0.000 0.936 28 T HN 0.191 nan 8.240 nan 0.000 0.503 29 F N 0.596 120.572 119.950 0.044 0.000 2.561 29 F HA 0.392 4.919 4.527 0.000 0.000 0.321 29 F C 1.790 177.586 175.800 -0.005 0.000 1.065 29 F CA -1.372 56.641 58.000 0.022 0.000 0.934 29 F CB 1.369 40.378 39.000 0.015 0.000 1.215 29 F HN 0.616 nan 8.300 nan 0.000 0.471 30 T N -3.197 111.465 114.554 0.180 0.000 3.035 30 T HA -0.092 4.258 4.350 0.000 0.000 0.268 30 T C 1.514 176.226 174.700 0.021 0.000 1.109 30 T CA 1.208 63.347 62.100 0.065 0.000 1.119 30 T CB -0.505 68.396 68.868 0.054 0.000 0.900 30 T HN 0.523 nan 8.240 nan 0.000 0.503 31 S N 0.265 116.018 115.700 0.088 0.000 2.603 31 S HA 0.113 4.583 4.470 0.000 0.000 0.220 31 S C -0.003 174.661 174.600 0.106 0.000 0.967 31 S CA -0.514 57.727 58.200 0.068 0.000 0.920 31 S CB -0.453 62.785 63.200 0.064 0.000 0.773 31 S HN 0.394 nan 8.310 nan 0.000 0.529 32 D N 1.680 122.133 120.400 0.089 0.000 2.350 32 D HA 0.363 5.003 4.640 0.000 0.000 0.249 32 D C -0.887 175.395 176.300 -0.030 0.000 1.119 32 D CA 0.049 54.118 54.000 0.116 0.000 0.886 32 D CB 0.423 41.279 40.800 0.093 0.000 1.195 32 D HN 0.409 nan 8.370 nan 0.000 0.437 33 W N 2.173 123.503 121.300 0.050 0.000 2.627 33 W HA 0.454 5.114 4.660 0.000 0.000 0.339 33 W C -0.226 176.289 176.519 -0.007 0.000 1.058 33 W CA -0.737 56.609 57.345 0.003 0.000 1.223 33 W CB 1.033 30.505 29.460 0.019 0.000 1.389 33 W HN 0.063 nan 8.180 nan 0.000 0.541 34 I N 3.641 124.264 120.570 0.088 0.000 2.404 34 I HA 0.263 4.433 4.170 0.000 0.000 0.293 34 I C 0.124 176.139 176.117 -0.170 0.000 0.992 34 I CA -0.978 60.298 61.300 -0.039 0.000 1.149 34 I CB 0.866 38.807 38.000 -0.098 0.000 1.315 34 I HN 0.453 nan 8.210 nan 0.000 0.446 35 H N 4.051 122.992 119.070 -0.215 0.000 2.616 35 H HA 0.387 4.943 4.556 0.000 0.000 0.353 35 H C -1.421 173.589 175.328 -0.531 0.000 1.170 35 H CA -0.442 55.479 56.048 -0.211 0.000 1.212 35 H CB 2.247 31.898 29.762 -0.185 0.000 1.653 35 H HN 0.481 nan 8.280 nan 0.000 0.537 36 W N 0.951 122.168 121.300 -0.138 0.000 2.683 36 W HA 0.459 5.119 4.660 0.000 0.000 0.329 36 W C -1.020 175.455 176.519 -0.074 0.000 1.037 36 W CA -0.495 56.795 57.345 -0.091 0.000 1.232 36 W CB 1.677 31.093 29.460 -0.074 0.000 1.390 36 W HN 0.141 nan 8.180 nan 0.000 0.465 37 V N 3.371 123.453 119.914 0.281 0.000 2.588 37 V HA 0.421 4.541 4.120 0.000 0.000 0.304 37 V C -0.357 175.918 176.094 0.301 0.000 1.042 37 V CA -1.527 60.947 62.300 0.290 0.000 0.877 37 V CB 1.768 33.802 31.823 0.352 0.000 0.996 37 V HN 0.409 nan 8.190 nan 0.000 0.425 38 K N 3.536 124.033 120.400 0.163 0.000 2.185 38 K HA 0.606 4.926 4.320 0.000 0.000 0.269 38 K C -0.741 175.856 176.600 -0.006 0.000 0.987 38 K CA -0.526 55.697 56.287 -0.107 0.000 0.865 38 K CB 1.368 33.796 32.500 -0.119 0.000 1.090 38 K HN 0.771 nan 8.250 nan 0.000 0.450 39 Q N 4.682 124.428 119.800 -0.090 0.000 2.337 39 Q HA 0.228 4.568 4.340 0.000 0.000 0.260 39 Q C -1.168 174.800 176.000 -0.052 0.000 0.982 39 Q CA -0.722 55.099 55.803 0.030 0.000 0.734 39 Q CB 1.046 29.894 28.738 0.184 0.000 1.272 39 Q HN 0.542 nan 8.270 nan 0.000 0.461 40 R N 3.566 124.056 120.500 -0.017 0.000 2.594 40 R HA 0.278 4.618 4.340 0.000 0.000 0.272 40 R C -2.189 174.085 176.300 -0.043 0.000 1.074 40 R CA -1.669 54.394 56.100 -0.062 0.000 1.105 40 R CB 0.161 30.392 30.300 -0.115 0.000 1.008 40 R HN 0.485 nan 8.270 nan 0.000 0.472 41 P HA -0.040 nan 4.420 nan 0.000 0.264 41 P C 0.585 177.865 177.300 -0.033 0.000 1.229 41 P CA 0.775 63.855 63.100 -0.034 0.000 0.780 41 P CB 0.783 32.463 31.700 -0.033 0.000 0.808 42 G N 3.007 111.821 108.800 0.024 0.000 2.611 42 G HA2 -0.202 3.758 3.960 0.000 0.000 0.208 42 G HA3 -0.202 3.758 3.960 0.000 0.000 0.208 42 G C 0.326 175.332 174.900 0.176 0.000 1.201 42 G CA -0.305 44.837 45.100 0.070 0.000 0.739 42 G HN 0.562 nan 8.290 nan 0.000 0.528 43 H N 1.529 120.611 119.070 0.021 0.000 2.767 43 H HA 0.513 5.069 4.556 0.000 0.000 0.380 43 H C 1.338 176.682 175.328 0.027 0.000 1.409 43 H CA 0.846 56.909 56.048 0.025 0.000 1.463 43 H CB 0.021 29.799 29.762 0.027 0.000 1.514 43 H HN 0.630 nan 8.280 nan 0.000 0.619 44 G N -0.621 108.261 108.800 0.137 0.000 2.641 44 G HA2 0.457 4.417 3.960 0.000 0.000 0.239 44 G HA3 0.457 4.417 3.960 0.000 0.000 0.239 44 G C -0.518 174.448 174.900 0.111 0.000 1.402 44 G CA -0.751 44.401 45.100 0.087 0.000 1.046 44 G HN 0.418 nan 8.290 nan 0.000 0.565 45 L N 0.023 121.310 121.223 0.107 0.000 2.350 45 L HA 0.512 4.852 4.340 0.000 0.000 0.275 45 L C 0.041 177.025 176.870 0.190 0.000 1.099 45 L CA -0.250 54.686 54.840 0.160 0.000 0.808 45 L CB 1.419 43.581 42.059 0.173 0.000 1.149 45 L HN 0.542 nan 8.230 nan 0.000 0.442 46 E N 2.049 122.385 120.200 0.227 0.000 2.281 46 E HA 0.121 4.471 4.350 0.000 0.000 0.266 46 E C -1.666 175.125 176.600 0.318 0.000 0.893 46 E CA -0.725 55.823 56.400 0.246 0.000 0.798 46 E CB 1.259 31.068 29.700 0.182 0.000 1.245 46 E HN 0.492 nan 8.360 nan 0.000 0.410 47 W N 6.619 128.025 121.300 0.177 0.000 2.251 47 W HA 0.198 4.858 4.660 0.000 0.000 0.327 47 W C -0.018 176.624 176.519 0.204 0.000 1.361 47 W CA 0.151 57.613 57.345 0.196 0.000 1.234 47 W CB 0.491 30.070 29.460 0.199 0.000 1.212 47 W HN 0.657 nan 8.180 nan 0.000 0.557 48 I N 4.330 124.682 120.570 -0.363 0.000 2.899 48 I HA 0.445 4.615 4.170 0.000 0.000 0.257 48 I C 1.391 177.041 176.117 -0.778 0.000 1.115 48 I CA 0.597 61.716 61.300 -0.302 0.000 1.451 48 I CB -0.467 37.510 38.000 -0.037 0.000 1.251 48 I HN 0.529 nan 8.210 nan 0.000 0.456 49 G N 0.794 108.846 108.800 -1.247 0.000 2.349 49 G HA2 0.458 4.418 3.960 0.000 0.000 0.294 49 G HA3 0.458 4.418 3.960 0.000 0.000 0.294 49 G C -1.960 172.589 174.900 -0.585 0.000 1.380 49 G CA -0.591 43.803 45.100 -1.176 0.000 0.811 49 G HN 0.227 nan 8.290 nan 0.000 0.519 50 E N -1.295 118.747 120.200 -0.263 0.000 2.408 50 E HA 0.788 5.138 4.350 0.000 0.000 0.275 50 E C -1.527 175.110 176.600 0.062 0.000 0.935 50 E CA -1.049 55.321 56.400 -0.050 0.000 0.775 50 E CB 3.055 32.791 29.700 0.060 0.000 1.277 50 E HN 0.701 nan 8.360 nan 0.000 0.455 51 I N 1.703 122.354 120.570 0.136 0.000 2.722 51 I HA 0.449 4.619 4.170 0.000 0.000 0.295 51 I C -1.563 174.465 176.117 -0.149 0.000 1.161 51 I CA -1.344 59.992 61.300 0.060 0.000 1.032 51 I CB 2.089 40.109 38.000 0.033 0.000 1.244 51 I HN 0.798 nan 8.210 nan 0.000 0.421 52 I N 8.824 129.051 120.570 -0.572 0.000 2.307 52 I HA 0.427 4.597 4.170 0.000 0.000 0.287 52 I C -2.027 173.884 176.117 -0.343 0.000 1.054 52 I CA -2.187 58.591 61.300 -0.869 0.000 1.218 52 I CB 1.523 38.579 38.000 -1.575 0.000 1.398 52 I HN 0.445 nan 8.210 nan 0.000 0.475 53 P HA -0.140 nan 4.420 nan 0.000 0.217 53 P C 1.051 178.320 177.300 -0.052 0.000 1.150 53 P CA 1.061 64.112 63.100 -0.081 0.000 0.832 53 P CB 0.049 31.715 31.700 -0.057 0.000 0.787 54 S N -2.990 112.672 115.700 -0.065 0.000 3.048 54 S HA -0.015 4.455 4.470 0.000 0.000 0.254 54 S C 0.628 175.275 174.600 0.077 0.000 1.084 54 S CA 0.121 58.316 58.200 -0.008 0.000 1.195 54 S CB -1.458 61.738 63.200 -0.008 0.000 0.870 54 S HN 0.253 nan 8.310 nan 0.000 0.483 55 Y N -0.922 119.311 120.300 -0.113 0.000 2.654 55 Y HA 0.260 4.810 4.550 0.000 0.000 0.320 55 Y C 1.355 177.208 175.900 -0.078 0.000 0.898 55 Y CA 0.445 58.486 58.100 -0.098 0.000 0.889 55 Y CB -0.289 38.091 38.460 -0.133 0.000 1.409 55 Y HN 0.438 nan 8.280 nan 0.000 0.562 56 G N 1.591 110.431 108.800 0.067 0.000 2.159 56 G HA2 -0.259 3.701 3.960 0.000 0.000 0.256 56 G HA3 -0.259 3.701 3.960 0.000 0.000 0.256 56 G C 0.047 175.003 174.900 0.094 0.000 0.977 56 G CA 0.220 45.343 45.100 0.038 0.000 0.652 56 G HN 0.237 nan 8.290 nan 0.000 0.531 57 R N 0.982 121.585 120.500 0.172 0.000 2.347 57 R HA 0.678 5.018 4.340 0.000 0.000 0.304 57 R C 0.180 176.548 176.300 0.112 0.000 1.072 57 R CA 0.652 56.862 56.100 0.185 0.000 0.980 57 R CB 0.493 30.929 30.300 0.226 0.000 0.986 57 R HN 0.833 nan 8.270 nan 0.000 0.448 58 A N 5.116 128.005 122.820 0.114 0.000 2.355 58 A HA 0.585 4.905 4.320 0.000 0.000 0.317 58 A C -0.818 176.732 177.584 -0.057 0.000 1.094 58 A CA -0.832 51.200 52.037 -0.009 0.000 0.764 58 A CB 1.085 20.020 19.000 -0.109 0.000 1.230 58 A HN 0.755 nan 8.150 nan 0.000 0.448 59 N N 0.324 118.939 118.700 -0.143 0.000 2.292 59 N HA 0.626 5.366 4.740 0.000 0.000 0.303 59 N C -1.753 173.564 175.510 -0.321 0.000 1.140 59 N CA -0.042 52.981 53.050 -0.045 0.000 0.788 59 N CB 1.547 40.148 38.487 0.191 0.000 1.361 59 N HN 0.581 nan 8.380 nan 0.000 0.489 60 Y N -0.396 120.000 120.300 0.159 0.000 2.462 60 Y HA 0.251 4.801 4.550 0.000 0.000 0.346 60 Y C 0.550 176.567 175.900 0.194 0.000 0.976 60 Y CA -1.092 57.033 58.100 0.041 0.000 1.044 60 Y CB 1.167 39.638 38.460 0.020 0.000 1.230 60 Y HN 0.410 nan 8.280 nan 0.000 0.455 61 N N 2.810 121.675 118.700 0.275 0.000 2.394 61 N HA -0.096 4.644 4.740 0.000 0.000 0.277 61 N C 0.670 176.350 175.510 0.284 0.000 1.346 61 N CA 0.424 53.730 53.050 0.426 0.000 0.910 61 N CB 0.490 39.187 38.487 0.350 0.000 1.201 61 N HN 0.890 nan 8.380 nan 0.000 0.488 62 E N 3.046 123.403 120.200 0.261 0.000 2.371 62 E HA -0.033 4.317 4.350 0.000 0.000 0.194 62 E C 0.854 177.535 176.600 0.134 0.000 1.012 62 E CA 0.434 56.938 56.400 0.173 0.000 0.860 62 E CB 0.109 29.900 29.700 0.152 0.000 0.811 62 E HN 0.338 nan 8.360 nan 0.000 0.502 63 K N 1.167 121.656 120.400 0.149 0.000 2.280 63 K HA 0.011 4.331 4.320 0.000 0.000 0.202 63 K C 1.319 177.981 176.600 0.103 0.000 1.047 63 K CA 0.690 57.047 56.287 0.116 0.000 0.942 63 K CB -0.218 32.355 32.500 0.122 0.000 0.739 63 K HN 0.467 nan 8.250 nan 0.000 0.457 64 I N -2.372 118.265 120.570 0.113 0.000 2.957 64 I HA 0.250 4.420 4.170 0.000 0.000 0.310 64 I C -0.161 175.998 176.117 0.071 0.000 1.063 64 I CA -1.125 60.231 61.300 0.093 0.000 1.033 64 I CB 1.577 39.642 38.000 0.109 0.000 1.230 64 I HN -0.190 nan 8.210 nan 0.000 0.447 65 Q N 3.336 123.169 119.800 0.055 0.000 2.262 65 Q HA -0.020 4.320 4.340 0.000 0.000 0.298 65 Q C -0.277 175.734 176.000 0.017 0.000 1.083 65 Q CA 0.315 56.137 55.803 0.032 0.000 0.962 65 Q CB 0.534 29.290 28.738 0.030 0.000 1.104 65 Q HN 0.536 nan 8.270 nan 0.000 0.376 66 K N 4.209 124.600 120.400 -0.014 0.000 2.294 66 K HA -0.007 4.313 4.320 0.000 0.000 0.288 66 K C 0.070 176.626 176.600 -0.073 0.000 1.072 66 K CA -0.057 56.191 56.287 -0.065 0.000 0.960 66 K CB 0.422 32.840 32.500 -0.136 0.000 1.043 66 K HN 0.448 nan 8.250 nan 0.000 0.455 67 K N 1.611 121.979 120.400 -0.054 0.000 2.354 67 K HA 0.145 4.465 4.320 0.000 0.000 0.194 67 K C 0.193 176.734 176.600 -0.098 0.000 1.045 67 K CA 0.116 56.367 56.287 -0.060 0.000 1.026 67 K CB 0.962 33.448 32.500 -0.023 0.000 0.866 67 K HN 0.534 nan 8.250 nan 0.000 0.530 68 A N 1.021 123.778 122.820 -0.106 0.000 2.306 68 A HA 0.648 4.968 4.320 0.000 0.000 0.330 68 A C -0.578 176.939 177.584 -0.111 0.000 1.146 68 A CA -0.246 51.730 52.037 -0.102 0.000 0.827 68 A CB 0.906 19.882 19.000 -0.039 0.000 1.178 68 A HN 0.033 nan 8.150 nan 0.000 0.490 69 T N 2.375 116.898 114.554 -0.051 0.000 2.937 69 T HA 0.489 4.839 4.350 0.000 0.000 0.297 69 T C -0.622 174.123 174.700 0.074 0.000 0.991 69 T CA -0.210 61.911 62.100 0.036 0.000 0.990 69 T CB 0.587 69.430 68.868 -0.043 0.000 0.991 69 T HN 0.474 nan 8.240 nan 0.000 0.440 70 L N 3.850 125.202 121.223 0.215 0.000 2.307 70 L HA 0.785 5.125 4.340 0.000 0.000 0.282 70 L C 0.553 177.485 176.870 0.102 0.000 1.051 70 L CA -0.671 54.212 54.840 0.071 0.000 0.804 70 L CB 1.429 43.483 42.059 -0.008 0.000 1.197 70 L HN 0.794 nan 8.230 nan 0.000 0.431 71 T N -0.377 114.251 114.554 0.123 0.000 2.843 71 T HA 0.862 5.212 4.350 0.000 0.000 0.302 71 T C -0.845 174.005 174.700 0.249 0.000 1.232 71 T CA -0.811 61.382 62.100 0.154 0.000 1.009 71 T CB 2.303 71.245 68.868 0.123 0.000 1.254 71 T HN 0.752 nan 8.240 nan 0.000 0.504 72 A N 0.391 123.343 122.820 0.220 0.000 2.566 72 A HA 0.785 5.105 4.320 0.000 0.000 0.292 72 A C -1.715 176.011 177.584 0.236 0.000 1.112 72 A CA -0.724 51.453 52.037 0.234 0.000 0.707 72 A CB 1.858 20.913 19.000 0.092 0.000 1.302 72 A HN 0.931 nan 8.150 nan 0.000 0.409 73 D N 0.809 121.365 120.400 0.261 0.000 2.462 73 D HA 0.229 4.869 4.640 0.000 0.000 0.245 73 D C 0.497 176.856 176.300 0.097 0.000 1.122 73 D CA -0.345 53.774 54.000 0.199 0.000 0.864 73 D CB 1.462 42.454 40.800 0.320 0.000 1.098 73 D HN 0.592 nan 8.370 nan 0.000 0.541 74 K N 1.613 122.044 120.400 0.052 0.000 2.103 74 K HA -0.179 4.141 4.320 0.000 0.000 0.207 74 K C 1.855 178.464 176.600 0.015 0.000 1.048 74 K CA 1.906 58.205 56.287 0.020 0.000 0.930 74 K CB 0.268 32.773 32.500 0.007 0.000 0.716 74 K HN 0.379 nan 8.250 nan 0.000 0.444 75 S N -0.367 115.348 115.700 0.025 0.000 2.362 75 S HA -0.099 4.371 4.470 0.000 0.000 0.221 75 S C 1.915 176.525 174.600 0.017 0.000 1.032 75 S CA 1.084 59.294 58.200 0.017 0.000 0.973 75 S CB -0.268 62.943 63.200 0.018 0.000 0.849 75 S HN 0.356 nan 8.310 nan 0.000 0.465 76 S N 1.848 117.571 115.700 0.037 0.000 2.603 76 S HA 0.138 4.608 4.470 0.000 0.000 0.220 76 S C 0.837 175.438 174.600 0.003 0.000 0.967 76 S CA 0.343 58.561 58.200 0.031 0.000 0.920 76 S CB -1.007 62.236 63.200 0.071 0.000 0.773 76 S HN 1.388 nan 8.310 nan 0.000 0.529 77 S N -0.152 115.545 115.700 -0.004 0.000 3.378 77 S HA -0.158 4.312 4.470 0.000 0.000 0.365 77 S C -0.056 174.501 174.600 -0.072 0.000 0.951 77 S CA 0.714 58.895 58.200 -0.033 0.000 1.274 77 S CB -2.810 60.364 63.200 -0.044 0.000 0.915 77 S HN 0.604 nan 8.310 nan 0.000 0.513 78 T N 1.490 115.986 114.554 -0.096 0.000 2.848 78 T HA 0.752 5.102 4.350 0.000 0.000 0.285 78 T C 0.108 174.535 174.700 -0.456 0.000 0.995 78 T CA 0.018 61.946 62.100 -0.286 0.000 0.970 78 T CB 1.815 70.481 68.868 -0.337 0.000 0.976 78 T HN 1.009 nan 8.240 nan 0.000 0.441 79 A N 3.010 125.590 122.820 -0.399 0.000 2.305 79 A HA 0.835 5.155 4.320 0.000 0.000 0.322 79 A C -0.976 176.413 177.584 -0.326 0.000 1.187 79 A CA -0.582 51.343 52.037 -0.188 0.000 0.825 79 A CB 0.186 19.258 19.000 0.121 0.000 1.164 79 A HN 0.732 nan 8.150 nan 0.000 0.498 80 F N 1.446 121.484 119.950 0.146 0.000 2.467 80 F HA 0.554 5.081 4.527 0.000 0.000 0.336 80 F C 0.204 175.851 175.800 -0.255 0.000 1.123 80 F CA -0.426 57.565 58.000 -0.014 0.000 0.964 80 F CB 2.046 41.022 39.000 -0.039 0.000 1.136 80 F HN 0.563 nan 8.300 nan 0.000 0.447 81 M N 3.434 122.739 119.600 -0.491 0.000 2.268 81 M HA 0.416 4.896 4.480 0.000 0.000 0.344 81 M C -0.931 175.131 176.300 -0.397 0.000 1.106 81 M CA -0.765 54.097 55.300 -0.730 0.000 1.010 81 M CB 1.359 33.042 32.600 -1.527 0.000 1.649 81 M HN 0.634 nan 8.290 nan 0.000 0.443 82 Q N 5.713 125.353 119.800 -0.266 0.000 2.506 82 Q HA 0.458 4.798 4.340 0.000 0.000 0.242 82 Q C -2.077 173.806 176.000 -0.196 0.000 1.060 82 Q CA -0.147 55.545 55.803 -0.185 0.000 0.826 82 Q CB 0.402 29.070 28.738 -0.117 0.000 1.169 82 Q HN 0.827 nan 8.270 nan 0.000 0.521 83 L N 2.462 123.544 121.223 -0.235 0.000 2.305 83 L HA 0.607 4.947 4.340 0.000 0.000 0.281 83 L C 0.122 176.909 176.870 -0.139 0.000 1.085 83 L CA -0.469 54.246 54.840 -0.207 0.000 0.813 83 L CB 1.056 42.939 42.059 -0.293 0.000 1.157 83 L HN 0.741 nan 8.230 nan 0.000 0.436 84 S N 0.240 115.879 115.700 -0.102 0.000 2.595 84 S HA 0.473 4.943 4.470 0.000 0.000 0.281 84 S C -0.093 174.477 174.600 -0.051 0.000 1.117 84 S CA -0.794 57.362 58.200 -0.074 0.000 0.873 84 S CB 1.817 64.973 63.200 -0.073 0.000 1.108 84 S HN 0.524 nan 8.310 nan 0.000 0.477 85 S N 0.689 116.366 115.700 -0.038 0.000 3.405 85 S HA -0.117 4.353 4.470 0.000 0.000 0.373 85 S C 0.095 174.687 174.600 -0.013 0.000 0.939 85 S CA 0.368 58.554 58.200 -0.023 0.000 1.295 85 S CB -1.881 61.306 63.200 -0.022 0.000 0.919 85 S HN 0.592 nan 8.310 nan 0.000 0.535 86 L N 1.109 122.325 121.223 -0.011 0.000 2.439 86 L HA 0.637 4.977 4.340 0.000 0.000 0.261 86 L C 1.082 177.963 176.870 0.018 0.000 1.153 86 L CA -0.332 54.510 54.840 0.004 0.000 0.808 86 L CB 1.039 43.099 42.059 0.001 0.000 1.126 86 L HN 0.551 nan 8.230 nan 0.000 0.460 87 T N -3.573 111.000 114.554 0.031 0.000 2.716 87 T HA 0.194 4.544 4.350 0.000 0.000 0.286 87 T C 0.924 175.653 174.700 0.049 0.000 1.052 87 T CA -0.013 62.108 62.100 0.036 0.000 1.024 87 T CB 1.337 70.224 68.868 0.031 0.000 1.349 87 T HN 0.613 nan 8.240 nan 0.000 0.525 88 S N -0.147 115.582 115.700 0.048 0.000 2.400 88 S HA -0.195 4.275 4.470 0.000 0.000 0.232 88 S C 1.761 176.391 174.600 0.051 0.000 1.025 88 S CA 1.933 60.166 58.200 0.054 0.000 0.993 88 S CB -1.013 62.217 63.200 0.049 0.000 0.808 88 S HN 0.840 nan 8.310 nan 0.000 0.478 89 E N 1.589 121.818 120.200 0.048 0.000 2.208 89 E HA -0.204 4.146 4.350 0.000 0.000 0.202 89 E C 0.956 177.597 176.600 0.068 0.000 1.014 89 E CA 1.842 58.273 56.400 0.051 0.000 0.819 89 E CB -0.283 29.448 29.700 0.052 0.000 0.735 89 E HN 0.643 nan 8.360 nan 0.000 0.469 90 D N -0.457 119.995 120.400 0.087 0.000 2.339 90 D HA 0.043 4.683 4.640 0.000 0.000 0.217 90 D C -0.262 176.148 176.300 0.183 0.000 1.050 90 D CA 0.171 54.258 54.000 0.146 0.000 0.856 90 D CB 0.254 41.130 40.800 0.127 0.000 0.922 90 D HN -0.035 nan 8.370 nan 0.000 0.518 91 S N 0.853 116.619 115.700 0.111 0.000 2.498 91 S HA 0.477 4.947 4.470 0.000 0.000 0.281 91 S C 0.308 174.935 174.600 0.046 0.000 1.265 91 S CA -0.300 57.958 58.200 0.097 0.000 1.071 91 S CB 1.003 64.243 63.200 0.068 0.000 0.894 91 S HN 0.348 nan 8.310 nan 0.000 0.491 92 A N 3.137 125.982 122.820 0.041 0.000 2.515 92 A HA 0.596 4.916 4.320 0.000 0.000 0.292 92 A C -1.212 176.274 177.584 -0.163 0.000 1.065 92 A CA -0.757 51.196 52.037 -0.140 0.000 0.641 92 A CB 0.564 19.345 19.000 -0.364 0.000 1.306 92 A HN 0.506 nan 8.150 nan 0.000 0.441 93 V N 0.875 120.636 119.914 -0.255 0.000 2.465 93 V HA 0.405 4.525 4.120 0.000 0.000 0.279 93 V C -1.105 174.714 176.094 -0.458 0.000 1.045 93 V CA 0.131 62.258 62.300 -0.289 0.000 0.938 93 V CB 0.546 32.148 31.823 -0.369 0.000 0.986 93 V HN 0.643 nan 8.190 nan 0.000 0.467 94 Y N 4.306 124.497 120.300 -0.182 0.000 2.356 94 Y HA 0.532 5.082 4.550 0.000 0.000 0.334 94 Y C -0.215 175.650 175.900 -0.059 0.000 0.958 94 Y CA -0.562 57.533 58.100 -0.008 0.000 1.196 94 Y CB 0.914 39.452 38.460 0.130 0.000 1.137 94 Y HN 0.528 nan 8.280 nan 0.000 0.485 95 Y N 2.164 122.636 120.300 0.286 0.000 2.320 95 Y HA 0.469 5.019 4.550 0.000 0.000 0.324 95 Y C 0.600 176.489 175.900 -0.019 0.000 1.190 95 Y CA -1.168 57.047 58.100 0.193 0.000 1.215 95 Y CB 0.955 39.619 38.460 0.340 0.000 1.221 95 Y HN 0.668 nan 8.280 nan 0.000 0.486 96 c N 0.781 119.264 118.600 -0.195 0.000 2.493 96 c HA 1.022 5.592 4.570 0.000 0.000 0.326 96 c C -0.189 173.594 174.090 -0.512 0.000 1.200 96 c CA -0.693 55.163 56.329 -0.789 0.000 1.739 96 c CB 0.342 41.947 42.510 -1.508 0.000 2.300 96 c HN 1.043 nan 8.230 nan 0.000 0.500 97 A N 2.891 125.307 122.820 -0.672 0.000 2.532 97 A HA 0.954 5.274 4.320 0.000 0.000 0.290 97 A C -0.880 176.483 177.584 -0.369 0.000 1.143 97 A CA -0.793 50.826 52.037 -0.696 0.000 0.728 97 A CB 1.502 19.601 19.000 -1.503 0.000 1.317 97 A HN 1.153 nan 8.150 nan 0.000 0.414 98 R N 1.018 121.397 120.500 -0.201 0.000 2.534 98 R HA 0.539 4.879 4.340 0.000 0.000 0.301 98 R C -1.384 174.978 176.300 0.104 0.000 0.961 98 R CA -0.235 55.867 56.100 0.004 0.000 0.871 98 R CB 1.587 31.883 30.300 -0.006 0.000 1.170 98 R HN 0.821 nan 8.270 nan 0.000 0.446 99 E N 3.995 124.327 120.200 0.219 0.000 2.234 99 E HA 0.249 4.599 4.350 0.000 0.000 0.266 99 E C -0.451 176.226 176.600 0.129 0.000 0.877 99 E CA -0.702 55.766 56.400 0.115 0.000 0.758 99 E CB 1.239 31.060 29.700 0.202 0.000 1.170 99 E HN 0.562 nan 8.360 nan 0.000 0.415 100 R N 2.276 122.757 120.500 -0.031 0.000 2.788 100 R HA 0.135 4.475 4.340 0.000 0.000 0.264 100 R C 0.757 177.082 176.300 0.042 0.000 1.267 100 R CA 0.527 56.657 56.100 0.050 0.000 1.213 100 R CB -0.385 29.912 30.300 -0.005 0.000 1.256 100 R HN 0.811 nan 8.270 nan 0.000 0.556 101 G N 2.659 111.523 108.800 0.107 0.000 2.283 101 G HA2 -0.279 3.681 3.960 0.000 0.000 0.280 101 G HA3 -0.279 3.681 3.960 0.000 0.000 0.280 101 G C -0.046 174.793 174.900 -0.102 0.000 1.029 101 G CA 0.822 45.941 45.100 0.033 0.000 0.840 101 G HN 0.530 nan 8.290 nan 0.000 0.505 102 D N -2.149 118.123 120.400 -0.214 0.000 2.563 102 D HA 0.412 5.052 4.640 0.000 0.000 0.237 102 D C 1.519 177.668 176.300 -0.252 0.000 1.282 102 D CA 0.194 54.071 54.000 -0.205 0.000 0.816 102 D CB -0.299 40.420 40.800 -0.135 0.000 1.066 102 D HN 1.391 nan 8.370 nan 0.000 0.501 103 G N 0.244 108.833 108.800 -0.351 0.000 2.175 103 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 103 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 103 G C -0.098 174.540 174.900 -0.436 0.000 0.982 103 G CA 0.336 45.233 45.100 -0.339 0.000 0.641 103 G HN 0.583 nan 8.290 nan 0.000 0.527 104 Y N -1.652 118.388 120.300 -0.434 0.000 2.545 104 Y HA 0.766 5.316 4.550 0.000 0.000 0.348 104 Y C -0.352 175.297 175.900 -0.418 0.000 1.002 104 Y CA -3.200 54.592 58.100 -0.514 0.000 1.039 104 Y CB 0.900 39.216 38.460 -0.241 0.000 1.271 104 Y HN -0.011 nan 8.280 nan 0.000 0.467 105 F N 2.284 122.271 119.950 0.061 0.000 2.451 105 F HA 0.540 5.067 4.527 0.000 0.000 0.356 105 F C 1.316 177.179 175.800 0.105 0.000 1.178 105 F CA -0.404 57.514 58.000 -0.138 0.000 1.210 105 F CB 0.876 39.585 39.000 -0.485 0.000 1.504 105 F HN 0.928 nan 8.300 nan 0.000 0.598 106 A N 2.485 125.470 122.820 0.274 0.000 1.849 106 A HA -0.087 4.233 4.320 0.000 0.000 0.217 106 A C 0.912 178.661 177.584 0.275 0.000 1.202 106 A CA 1.820 54.041 52.037 0.306 0.000 0.629 106 A CB -0.528 18.616 19.000 0.238 0.000 0.834 106 A HN 0.461 nan 8.150 nan 0.000 0.447 107 V N -6.225 113.790 119.914 0.168 0.000 2.769 107 V HA 0.755 4.875 4.120 0.000 0.000 0.312 107 V C -1.167 174.975 176.094 0.080 0.000 1.061 107 V CA -1.305 61.108 62.300 0.187 0.000 0.931 107 V CB 1.275 33.163 31.823 0.109 0.000 1.010 107 V HN 0.452 nan 8.190 nan 0.000 0.433 108 W N 0.818 122.118 121.300 -0.001 0.000 2.844 108 W HA 0.789 5.449 4.660 0.000 0.000 0.340 108 W C 0.640 177.151 176.519 -0.013 0.000 1.093 108 W CA -0.345 56.976 57.345 -0.040 0.000 1.212 108 W CB 1.950 31.359 29.460 -0.085 0.000 1.422 108 W HN 1.052 nan 8.180 nan 0.000 0.515 109 G N 0.495 109.415 108.800 0.199 0.000 2.636 109 G HA2 0.389 4.349 3.960 0.000 0.000 0.246 109 G HA3 0.389 4.349 3.960 0.000 0.000 0.246 109 G C 0.691 175.757 174.900 0.277 0.000 1.216 109 G CA 0.056 45.248 45.100 0.154 0.000 0.854 109 G HN 0.757 nan 8.290 nan 0.000 0.572 110 A N -0.343 122.583 122.820 0.177 0.000 2.119 110 A HA 0.545 4.865 4.320 0.000 0.000 0.216 110 A C 1.465 179.152 177.584 0.172 0.000 1.152 110 A CA 1.443 53.587 52.037 0.179 0.000 0.708 110 A CB -0.721 18.331 19.000 0.086 0.000 0.805 110 A HN 2.562 nan 8.150 nan 0.000 0.460 111 G N -2.459 106.389 108.800 0.081 0.000 2.617 111 G HA2 0.160 4.120 3.960 0.000 0.000 0.686 111 G HA3 0.160 4.120 3.960 0.000 0.000 0.686 111 G C -0.568 174.277 174.900 -0.092 0.000 1.214 111 G CA -0.392 44.600 45.100 -0.181 0.000 0.796 111 G HN 0.569 nan 8.290 nan 0.000 0.654 112 T N 1.659 116.177 114.554 -0.061 0.000 2.815 112 T HA 0.589 4.939 4.350 0.000 0.000 0.289 112 T C 0.341 175.051 174.700 0.017 0.000 1.000 112 T CA -0.160 61.944 62.100 0.007 0.000 0.958 112 T CB 1.413 70.327 68.868 0.078 0.000 0.944 112 T HN 0.734 nan 8.240 nan 0.000 0.442 113 T N 3.745 118.282 114.554 -0.029 0.000 2.855 113 T HA 0.249 4.599 4.350 0.000 0.000 0.290 113 T C 0.493 175.198 174.700 0.008 0.000 0.941 113 T CA -0.326 61.757 62.100 -0.028 0.000 1.030 113 T CB -0.175 68.644 68.868 -0.082 0.000 0.935 113 T HN 0.321 nan 8.240 nan 0.000 0.564 114 V N 5.125 125.099 119.914 0.100 0.000 2.432 114 V HA 0.271 4.391 4.120 0.000 0.000 0.271 114 V C 0.708 176.840 176.094 0.064 0.000 1.046 114 V CA -0.387 61.962 62.300 0.082 0.000 0.945 114 V CB 0.835 32.733 31.823 0.124 0.000 0.992 114 V HN 0.822 nan 8.190 nan 0.000 0.471 115 T N 4.600 119.164 114.554 0.016 0.000 2.797 115 T HA 0.547 4.897 4.350 0.000 0.000 0.279 115 T C -0.323 174.414 174.700 0.061 0.000 0.991 115 T CA -0.460 61.651 62.100 0.018 0.000 0.979 115 T CB 1.746 70.565 68.868 -0.082 0.000 0.943 115 T HN 0.310 nan 8.240 nan 0.000 0.444 116 V N 3.775 123.745 119.914 0.093 0.000 2.284 116 V HA 0.679 4.799 4.120 0.000 0.000 0.274 116 V C 0.002 176.177 176.094 0.135 0.000 1.023 116 V CA -0.514 61.845 62.300 0.098 0.000 0.808 116 V CB 0.249 32.117 31.823 0.074 0.000 1.035 116 V HN 1.106 nan 8.190 nan 0.000 0.445 117 S N 2.348 118.153 115.700 0.176 0.000 2.615 117 S HA 0.443 4.913 4.470 0.000 0.000 0.269 117 S C 0.538 175.215 174.600 0.128 0.000 1.161 117 S CA -0.088 58.210 58.200 0.164 0.000 0.817 117 S CB 1.859 65.203 63.200 0.240 0.000 1.131 117 S HN 0.248 nan 8.310 nan 0.000 0.467 118 S N 0.685 116.419 115.700 0.057 0.000 2.414 118 S HA 0.306 4.776 4.470 0.000 0.000 0.227 118 S C 1.312 175.913 174.600 0.002 0.000 1.022 118 S CA 0.561 58.776 58.200 0.024 0.000 0.958 118 S CB -0.814 62.382 63.200 -0.006 0.000 0.797 118 S HN 1.147 nan 8.310 nan 0.000 0.493 119 A N 2.289 125.064 122.820 -0.076 0.000 2.521 119 A HA 0.207 4.527 4.320 0.000 0.000 0.237 119 A C 0.500 178.043 177.584 -0.068 0.000 1.087 119 A CA 0.368 52.261 52.037 -0.241 0.000 0.777 119 A CB 0.200 18.744 19.000 -0.759 0.000 1.035 119 A HN 0.126 nan 8.150 nan 0.000 0.510 120 K N 0.570 120.921 120.400 -0.081 0.000 2.156 120 K HA 0.377 4.697 4.320 0.000 0.000 0.254 120 K C -0.185 176.550 176.600 0.224 0.000 0.950 120 K CA -0.322 56.014 56.287 0.081 0.000 0.849 120 K CB 1.429 33.947 32.500 0.030 0.000 1.100 120 K HN 0.729 nan 8.250 nan 0.000 0.434 121 T N 2.181 116.887 114.554 0.253 0.000 2.908 121 T HA 0.096 4.446 4.350 0.000 0.000 0.301 121 T C -0.063 174.768 174.700 0.219 0.000 1.019 121 T CA 0.465 62.741 62.100 0.294 0.000 1.152 121 T CB 0.081 69.078 68.868 0.215 0.000 0.966 121 T HN 0.354 nan 8.240 nan 0.000 0.540 122 T N 6.388 121.091 114.554 0.247 0.000 2.949 122 T HA 0.423 4.773 4.350 0.000 0.000 0.300 122 T C -2.588 172.112 174.700 -0.000 0.000 0.988 122 T CA -1.261 60.915 62.100 0.127 0.000 0.993 122 T CB 1.799 70.747 68.868 0.134 0.000 0.984 122 T HN 0.309 nan 8.240 nan 0.000 0.442 123 P HA 0.320 nan 4.420 nan 0.000 0.274 123 P C -2.673 174.513 177.300 -0.189 0.000 1.237 123 P CA -1.632 61.314 63.100 -0.256 0.000 0.793 123 P CB -0.224 31.422 31.700 -0.090 0.000 0.977 124 P HA 0.164 nan 4.420 nan 0.000 0.276 124 P C -0.585 176.638 177.300 -0.129 0.000 1.252 124 P CA -0.210 62.828 63.100 -0.102 0.000 0.802 124 P CB 0.583 32.182 31.700 -0.170 0.000 1.035 125 S N -0.038 115.565 115.700 -0.163 0.000 2.451 125 S HA 0.403 4.873 4.470 0.000 0.000 0.301 125 S C -0.267 173.980 174.600 -0.587 0.000 1.116 125 S CA -0.592 57.388 58.200 -0.366 0.000 1.093 125 S CB 0.751 63.712 63.200 -0.398 0.000 1.017 125 S HN 0.174 nan 8.310 nan 0.000 0.482 126 V N 4.744 124.327 119.914 -0.550 0.000 2.334 126 V HA 0.397 4.517 4.120 0.000 0.000 0.281 126 V C -1.392 174.481 176.094 -0.369 0.000 1.016 126 V CA -0.680 61.381 62.300 -0.398 0.000 0.832 126 V CB 0.092 31.789 31.823 -0.210 0.000 0.999 126 V HN 0.761 nan 8.190 nan 0.000 0.439 127 Y N 5.474 125.796 120.300 0.038 0.000 2.352 127 Y HA 0.580 5.130 4.550 0.000 0.000 0.339 127 Y C -2.207 173.730 175.900 0.063 0.000 0.992 127 Y CA -3.409 54.719 58.100 0.047 0.000 1.100 127 Y CB 1.249 39.738 38.460 0.049 0.000 1.192 127 Y HN 0.443 nan 8.280 nan 0.000 0.458 128 P HA 0.234 nan 4.420 nan 0.000 0.271 128 P C -0.882 176.523 177.300 0.176 0.000 1.233 128 P CA -0.154 63.058 63.100 0.186 0.000 0.789 128 P CB 0.737 32.540 31.700 0.171 0.000 0.951 129 L N 0.714 122.033 121.223 0.159 0.000 2.529 129 L HA 0.594 4.934 4.340 0.000 0.000 0.258 129 L C -0.218 176.697 176.870 0.075 0.000 1.032 129 L CA -0.494 54.416 54.840 0.116 0.000 0.899 129 L CB 1.201 43.328 42.059 0.114 0.000 1.174 129 L HN 0.341 nan 8.230 nan 0.000 0.458 130 A N 3.090 125.966 122.820 0.094 0.000 2.330 130 A HA 0.993 5.313 4.320 0.000 0.000 0.329 130 A C -2.493 175.144 177.584 0.089 0.000 1.135 130 A CA -1.454 50.639 52.037 0.092 0.000 0.817 130 A CB 0.637 19.789 19.000 0.252 0.000 1.269 130 A HN 0.375 nan 8.150 nan 0.000 0.469 131 P HA 0.323 nan 4.420 nan 0.000 0.269 131 P C 0.419 177.777 177.300 0.096 0.000 1.215 131 P CA 0.129 63.276 63.100 0.078 0.000 0.780 131 P CB 0.421 32.173 31.700 0.086 0.000 0.898 132 G N 0.159 108.999 108.800 0.065 0.000 2.527 132 G HA2 0.229 4.189 3.960 0.000 0.000 0.248 132 G HA3 0.229 4.189 3.960 0.000 0.000 0.248 132 G C 1.007 175.943 174.900 0.060 0.000 1.231 132 G CA -0.250 44.884 45.100 0.057 0.000 0.838 132 G HN 0.495 nan 8.290 nan 0.000 0.570 133 S N 0.495 116.226 115.700 0.052 0.000 2.469 133 S HA 0.005 4.475 4.470 0.000 0.000 0.238 133 S C 1.709 176.331 174.600 0.037 0.000 0.998 133 S CA 0.820 59.047 58.200 0.046 0.000 0.957 133 S CB 0.153 63.373 63.200 0.034 0.000 0.764 133 S HN 0.972 nan 8.310 nan 0.000 0.514 134 A N 0.667 123.506 122.820 0.032 0.000 2.684 134 A HA 0.760 5.080 4.320 0.000 0.000 0.288 134 A C 0.587 178.187 177.584 0.027 0.000 1.337 134 A CA -0.099 51.954 52.037 0.026 0.000 0.946 134 A CB -0.465 18.546 19.000 0.020 0.000 1.093 134 A HN 0.577 nan 8.150 nan 0.000 0.543 135 A N 0.857 123.698 122.820 0.035 0.000 2.273 135 A HA 0.591 4.911 4.320 0.000 0.000 0.315 135 A C 0.168 177.774 177.584 0.037 0.000 1.256 135 A CA -0.792 51.266 52.037 0.034 0.000 0.851 135 A CB 0.326 19.348 19.000 0.038 0.000 1.172 135 A HN 0.547 nan 8.150 nan 0.000 0.508 136 Q N 1.029 120.846 119.800 0.029 0.000 2.651 136 Q HA 0.541 4.881 4.340 0.000 0.000 0.224 136 Q C 0.224 176.243 176.000 0.032 0.000 1.094 136 Q CA 0.100 55.920 55.803 0.028 0.000 1.018 136 Q CB 0.061 28.811 28.738 0.020 0.000 1.292 136 Q HN 0.593 nan 8.270 nan 0.000 0.588 137 T N -0.663 113.909 114.554 0.031 0.000 2.982 137 T HA 0.354 4.704 4.350 0.000 0.000 0.321 137 T C -1.152 173.562 174.700 0.025 0.000 1.229 137 T CA -0.892 61.227 62.100 0.032 0.000 1.044 137 T CB 0.903 69.804 68.868 0.054 0.000 1.184 137 T HN 0.759 nan 8.240 nan 0.000 0.477 138 N N 1.656 120.366 118.700 0.017 0.000 2.447 138 N HA 0.164 4.904 4.740 0.000 0.000 0.271 138 N C 1.786 177.305 175.510 0.015 0.000 1.226 138 N CA 0.219 53.277 53.050 0.012 0.000 0.980 138 N CB 1.489 39.980 38.487 0.005 0.000 1.206 138 N HN 0.715 nan 8.380 nan 0.000 0.558 139 S N 0.441 116.148 115.700 0.012 0.000 2.448 139 S HA -0.212 4.258 4.470 0.000 0.000 0.247 139 S C 0.843 175.447 174.600 0.008 0.000 1.033 139 S CA 1.132 59.339 58.200 0.011 0.000 1.003 139 S CB -0.200 63.003 63.200 0.006 0.000 0.786 139 S HN 0.573 nan 8.310 nan 0.000 0.495 140 M N 0.554 120.153 119.600 -0.003 0.000 2.578 140 M HA 0.712 5.192 4.480 0.000 0.000 0.321 140 M C -1.070 175.214 176.300 -0.027 0.000 1.182 140 M CA -0.912 54.376 55.300 -0.021 0.000 0.965 140 M CB 2.273 34.852 32.600 -0.035 0.000 1.694 140 M HN 0.059 nan 8.290 nan 0.000 0.461 141 V N 2.073 121.950 119.914 -0.061 0.000 2.760 141 V HA 0.730 4.850 4.120 0.000 0.000 0.309 141 V C -1.317 174.659 176.094 -0.197 0.000 1.077 141 V CA -0.229 62.014 62.300 -0.095 0.000 0.910 141 V CB 2.545 34.335 31.823 -0.054 0.000 1.008 141 V HN 0.873 nan 8.190 nan 0.000 0.424 142 T N 8.181 122.615 114.554 -0.200 0.000 2.772 142 T HA 0.632 4.982 4.350 0.000 0.000 0.288 142 T C -0.252 174.270 174.700 -0.297 0.000 0.994 142 T CA -0.148 61.807 62.100 -0.241 0.000 0.951 142 T CB 0.697 69.475 68.868 -0.150 0.000 0.933 142 T HN 0.543 nan 8.240 nan 0.000 0.447 143 L N 1.835 122.811 121.223 -0.412 0.000 2.341 143 L HA 1.011 5.351 4.340 0.000 0.000 0.267 143 L C 0.822 177.525 176.870 -0.278 0.000 1.022 143 L CA -1.026 53.583 54.840 -0.385 0.000 0.844 143 L CB 1.530 43.253 42.059 -0.560 0.000 1.436 143 L HN 0.801 nan 8.230 nan 0.000 0.483 144 G N -1.264 107.498 108.800 -0.065 0.000 2.430 144 G HA2 0.503 4.463 3.960 0.000 0.000 0.300 144 G HA3 0.503 4.463 3.960 0.000 0.000 0.300 144 G C -1.945 173.200 174.900 0.409 0.000 1.330 144 G CA -0.047 45.157 45.100 0.174 0.000 0.813 144 G HN 1.012 nan 8.290 nan 0.000 0.487 145 c N -1.136 117.727 118.600 0.438 0.000 3.285 145 c HA 0.868 5.438 4.570 0.000 0.000 0.325 145 c C -1.648 172.561 174.090 0.198 0.000 1.304 145 c CA -0.980 55.503 56.329 0.258 0.000 1.319 145 c CB 0.852 43.450 42.510 0.147 0.000 1.640 145 c HN 1.773 nan 8.230 nan 0.000 0.477 146 L N 3.024 124.338 121.223 0.152 0.000 2.372 146 L HA 0.762 5.102 4.340 0.000 0.000 0.273 146 L C -0.812 176.106 176.870 0.080 0.000 0.989 146 L CA -0.364 54.570 54.840 0.157 0.000 0.841 146 L CB 1.333 43.516 42.059 0.207 0.000 1.225 146 L HN 0.718 nan 8.230 nan 0.000 0.414 147 V N 5.262 125.232 119.914 0.093 0.000 2.385 147 V HA 0.491 4.611 4.120 0.000 0.000 0.269 147 V C 0.169 176.377 176.094 0.190 0.000 1.043 147 V CA -0.348 61.993 62.300 0.069 0.000 0.906 147 V CB 0.879 32.735 31.823 0.055 0.000 0.995 147 V HN 0.851 nan 8.190 nan 0.000 0.467 148 K N 3.395 123.871 120.400 0.127 0.000 2.426 148 K HA 0.643 4.963 4.320 0.000 0.000 0.251 148 K C 0.363 177.051 176.600 0.146 0.000 0.941 148 K CA -0.055 56.327 56.287 0.158 0.000 0.808 148 K CB 1.950 34.551 32.500 0.168 0.000 1.265 148 K HN 0.927 nan 8.250 nan 0.000 0.432 149 G N 3.178 112.041 108.800 0.105 0.000 2.370 149 G HA2 -0.262 3.698 3.960 0.000 0.000 0.295 149 G HA3 -0.262 3.698 3.960 0.000 0.000 0.295 149 G C -0.964 174.010 174.900 0.124 0.000 1.045 149 G CA 1.020 46.161 45.100 0.068 0.000 1.199 149 G HN 0.632 nan 8.290 nan 0.000 0.513 150 Y N -1.502 118.848 120.300 0.083 0.000 2.570 150 Y HA 0.882 5.432 4.550 0.000 0.000 0.345 150 Y C -0.757 175.346 175.900 0.339 0.000 1.014 150 Y CA -3.186 54.955 58.100 0.069 0.000 1.063 150 Y CB 1.631 40.017 38.460 -0.124 0.000 1.272 150 Y HN 0.478 nan 8.280 nan 0.000 0.477 151 F N 3.748 123.906 119.950 0.346 0.000 2.635 151 F HA 0.678 5.205 4.527 0.000 0.000 0.314 151 F C -2.993 173.079 175.800 0.453 0.000 1.119 151 F CA -2.056 56.174 58.000 0.383 0.000 1.000 151 F CB 2.441 41.541 39.000 0.166 0.000 1.278 151 F HN 0.452 nan 8.300 nan 0.000 0.446 152 P HA 0.274 nan 4.420 nan 0.000 0.321 152 P C -0.867 176.439 177.300 0.011 0.000 1.304 152 P CA -0.279 62.466 63.100 -0.591 0.000 0.759 152 P CB 1.031 32.279 31.700 -0.753 0.000 1.385 153 E N 0.024 120.097 120.200 -0.212 0.000 2.410 153 E HA 0.173 4.523 4.350 0.000 0.000 0.255 153 E C -1.833 174.668 176.600 -0.165 0.000 1.194 153 E CA -0.792 55.510 56.400 -0.164 0.000 0.955 153 E CB -0.526 28.941 29.700 -0.388 0.000 0.988 153 E HN 0.417 nan 8.360 nan 0.000 0.461 154 P HA 0.307 nan 4.420 nan 0.000 0.307 154 P C -0.971 176.227 177.300 -0.170 0.000 1.307 154 P CA -0.576 62.451 63.100 -0.121 0.000 0.814 154 P CB 1.027 32.659 31.700 -0.114 0.000 1.311 155 V N -4.503 115.311 119.914 -0.167 0.000 2.709 155 V HA 0.629 4.749 4.120 0.000 0.000 0.308 155 V C -0.535 175.482 176.094 -0.128 0.000 1.062 155 V CA -0.493 61.681 62.300 -0.211 0.000 0.901 155 V CB 1.251 32.843 31.823 -0.384 0.000 1.003 155 V HN 0.408 nan 8.190 nan 0.000 0.425 156 T N 3.961 118.445 114.554 -0.115 0.000 2.733 156 T HA 0.563 4.913 4.350 0.000 0.000 0.294 156 T C -0.171 174.468 174.700 -0.100 0.000 0.956 156 T CA -0.217 61.833 62.100 -0.083 0.000 0.987 156 T CB 1.143 69.969 68.868 -0.070 0.000 0.920 156 T HN 0.687 nan 8.240 nan 0.000 0.470 157 V N 5.322 125.185 119.914 -0.084 0.000 2.350 157 V HA 0.503 4.623 4.120 0.000 0.000 0.276 157 V C 0.756 176.775 176.094 -0.125 0.000 1.028 157 V CA -0.755 61.463 62.300 -0.137 0.000 0.860 157 V CB 1.046 32.814 31.823 -0.091 0.000 0.990 157 V HN 1.071 nan 8.190 nan 0.000 0.453 158 T N 0.655 115.080 114.554 -0.215 0.000 2.949 158 T HA 0.717 5.067 4.350 0.000 0.000 0.287 158 T C -1.179 173.308 174.700 -0.355 0.000 1.034 158 T CA -0.761 61.257 62.100 -0.135 0.000 1.018 158 T CB 1.764 70.594 68.868 -0.064 0.000 1.135 158 T HN 0.450 nan 8.240 nan 0.000 0.532 159 W N 0.924 122.211 121.300 -0.022 0.000 2.554 159 W HA 0.510 5.170 4.660 0.000 0.000 0.324 159 W C -0.153 176.359 176.519 -0.012 0.000 1.018 159 W CA -0.545 56.788 57.345 -0.021 0.000 1.243 159 W CB 0.844 30.283 29.460 -0.035 0.000 1.345 159 W HN 0.789 nan 8.180 nan 0.000 0.441 160 N N 2.078 120.877 118.700 0.165 0.000 2.740 160 N HA -0.228 4.512 4.740 0.000 0.000 0.248 160 N C 0.015 175.557 175.510 0.054 0.000 1.062 160 N CA 1.704 54.815 53.050 0.102 0.000 0.704 160 N CB -1.698 36.863 38.487 0.123 0.000 0.968 160 N HN 0.523 nan 8.380 nan 0.000 0.547 161 S N -2.514 113.193 115.700 0.013 0.000 3.706 161 S HA -0.111 4.359 4.470 0.000 0.000 0.363 161 S C 1.393 176.004 174.600 0.018 0.000 0.999 161 S CA 1.732 59.931 58.200 -0.002 0.000 1.143 161 S CB -1.653 61.547 63.200 -0.001 0.000 0.902 161 S HN 1.612 nan 8.310 nan 0.000 0.476 162 G N -0.063 108.760 108.800 0.039 0.000 2.212 162 G HA2 -0.393 3.567 3.960 0.000 0.000 0.266 162 G HA3 -0.393 3.567 3.960 0.000 0.000 0.266 162 G C 1.073 176.004 174.900 0.052 0.000 0.978 162 G CA 1.094 46.222 45.100 0.047 0.000 0.632 162 G HN 1.761 nan 8.290 nan 0.000 0.537 163 S N -1.143 114.589 115.700 0.054 0.000 2.423 163 S HA 0.294 4.764 4.470 0.000 0.000 0.231 163 S C 1.024 175.656 174.600 0.053 0.000 1.014 163 S CA 1.332 59.561 58.200 0.047 0.000 0.965 163 S CB 0.212 63.440 63.200 0.046 0.000 0.785 163 S HN 1.214 nan 8.310 nan 0.000 0.495 164 L N 1.768 123.039 121.223 0.080 0.000 2.301 164 L HA 0.625 4.965 4.340 0.000 0.000 0.278 164 L C 0.699 177.609 176.870 0.067 0.000 1.022 164 L CA -0.168 54.714 54.840 0.069 0.000 0.854 164 L CB 1.098 43.213 42.059 0.094 0.000 1.226 164 L HN 0.185 nan 8.230 nan 0.000 0.429 165 S N 1.988 117.704 115.700 0.027 0.000 2.620 165 S HA 0.158 4.628 4.470 0.000 0.000 0.234 165 S C 0.676 175.265 174.600 -0.018 0.000 1.064 165 S CA 0.579 58.792 58.200 0.023 0.000 0.920 165 S CB 0.021 63.234 63.200 0.021 0.000 0.826 165 S HN 0.766 nan 8.310 nan 0.000 0.557 166 S N -0.077 115.604 115.700 -0.033 0.000 2.565 166 S HA 0.562 5.032 4.470 0.000 0.000 0.276 166 S C 1.051 175.584 174.600 -0.111 0.000 1.326 166 S CA 0.332 58.499 58.200 -0.054 0.000 1.045 166 S CB 0.733 63.910 63.200 -0.038 0.000 0.918 166 S HN 1.412 nan 8.310 nan 0.000 0.505 167 G N 0.941 109.654 108.800 -0.145 0.000 2.195 167 G HA2 -0.197 3.763 3.960 0.000 0.000 0.224 167 G HA3 -0.197 3.763 3.960 0.000 0.000 0.224 167 G C -0.104 174.553 174.900 -0.404 0.000 0.990 167 G CA -0.153 44.793 45.100 -0.256 0.000 0.639 167 G HN 1.150 nan 8.290 nan 0.000 0.514 168 V N 3.465 123.207 119.914 -0.286 0.000 2.407 168 V HA 0.647 4.767 4.120 0.000 0.000 0.278 168 V C 0.119 176.137 176.094 -0.128 0.000 1.037 168 V CA -0.781 61.358 62.300 -0.269 0.000 0.900 168 V CB 1.232 33.012 31.823 -0.071 0.000 0.983 168 V HN 0.354 nan 8.190 nan 0.000 0.459 169 H N 2.107 121.073 119.070 -0.173 0.000 2.621 169 H HA 0.705 5.261 4.556 0.000 0.000 0.360 169 H C -0.400 174.767 175.328 -0.268 0.000 1.163 169 H CA -1.083 54.784 56.048 -0.301 0.000 1.194 169 H CB 2.103 31.544 29.762 -0.536 0.000 1.649 169 H HN 0.542 nan 8.280 nan 0.000 0.532 170 T N 2.797 117.230 114.554 -0.202 0.000 3.050 170 T HA 0.288 4.638 4.350 0.000 0.000 0.310 170 T C -0.394 174.217 174.700 -0.148 0.000 0.978 170 T CA -0.615 61.432 62.100 -0.088 0.000 1.013 170 T CB 0.174 69.067 68.868 0.042 0.000 1.000 170 T HN 0.185 nan 8.240 nan 0.000 0.447 171 F N 3.381 123.401 119.950 0.117 0.000 2.429 171 F HA 0.393 4.920 4.527 0.000 0.000 0.348 171 F C -1.699 174.151 175.800 0.083 0.000 1.109 171 F CA -2.191 55.861 58.000 0.087 0.000 1.232 171 F CB 0.053 39.106 39.000 0.088 0.000 1.157 171 F HN 0.291 nan 8.300 nan 0.000 0.564 172 P HA 0.071 nan 4.420 nan 0.000 0.264 172 P C -0.748 176.661 177.300 0.181 0.000 1.183 172 P CA -0.144 63.049 63.100 0.155 0.000 0.763 172 P CB 0.366 32.138 31.700 0.120 0.000 0.807 173 A N 3.258 126.174 122.820 0.160 0.000 2.483 173 A HA 0.357 4.677 4.320 0.000 0.000 0.238 173 A C 0.324 178.032 177.584 0.207 0.000 1.070 173 A CA -0.220 51.935 52.037 0.197 0.000 0.770 173 A CB -0.211 18.889 19.000 0.168 0.000 1.008 173 A HN 0.494 nan 8.150 nan 0.000 0.497 174 V N 1.334 121.360 119.914 0.186 0.000 2.472 174 V HA 0.714 4.834 4.120 0.000 0.000 0.290 174 V C -0.298 175.867 176.094 0.118 0.000 1.037 174 V CA -0.958 61.425 62.300 0.139 0.000 0.908 174 V CB 1.143 33.010 31.823 0.073 0.000 0.985 174 V HN 0.880 nan 8.190 nan 0.000 0.454 175 L N 3.978 125.225 121.223 0.040 0.000 2.307 175 L HA 0.659 4.999 4.340 0.000 0.000 0.282 175 L C -0.234 176.551 176.870 -0.143 0.000 1.051 175 L CA 0.355 55.064 54.840 -0.220 0.000 0.804 175 L CB 1.139 43.000 42.059 -0.330 0.000 1.197 175 L HN 0.992 nan 8.230 nan 0.000 0.431 176 Q N 2.959 122.654 119.800 -0.175 0.000 2.313 176 Q HA 0.197 4.537 4.340 0.000 0.000 0.255 176 Q C -0.458 175.464 176.000 -0.130 0.000 0.944 176 Q CA -0.301 55.434 55.803 -0.113 0.000 0.881 176 Q CB 1.786 30.485 28.738 -0.065 0.000 1.375 176 Q HN 0.786 nan 8.270 nan 0.000 0.422 177 S N 3.182 118.810 115.700 -0.119 0.000 3.631 177 S HA -0.193 4.277 4.470 0.000 0.000 0.366 177 S C -0.209 174.290 174.600 -0.169 0.000 0.993 177 S CA 1.465 59.594 58.200 -0.120 0.000 1.167 177 S CB -1.091 62.058 63.200 -0.086 0.000 0.909 177 S HN 1.018 nan 8.310 nan 0.000 0.478 178 D N -1.483 118.778 120.400 -0.231 0.000 3.077 178 D HA -0.182 4.458 4.640 0.000 0.000 0.212 178 D C -0.296 175.800 176.300 -0.341 0.000 1.125 178 D CA 1.766 55.554 54.000 -0.354 0.000 0.970 178 D CB -0.872 39.698 40.800 -0.383 0.000 1.110 178 D HN 0.670 nan 8.370 nan 0.000 0.419 179 L N -0.297 120.775 121.223 -0.252 0.000 2.388 179 L HA 0.545 4.885 4.340 0.000 0.000 0.264 179 L C -0.375 176.316 176.870 -0.300 0.000 0.998 179 L CA -1.079 53.655 54.840 -0.176 0.000 0.817 179 L CB 1.551 43.557 42.059 -0.087 0.000 1.338 179 L HN -0.140 nan 8.230 nan 0.000 0.414 180 Y N 0.181 120.289 120.300 -0.320 0.000 2.352 180 Y HA 0.572 5.122 4.550 0.000 0.000 0.326 180 Y C 0.164 175.742 175.900 -0.536 0.000 1.166 180 Y CA -0.267 57.509 58.100 -0.539 0.000 1.182 180 Y CB 2.219 40.096 38.460 -0.972 0.000 1.216 180 Y HN 0.393 nan 8.280 nan 0.000 0.474 181 T N 4.639 119.181 114.554 -0.020 0.000 3.032 181 T HA 0.615 4.965 4.350 0.000 0.000 0.312 181 T C -1.473 173.344 174.700 0.195 0.000 1.078 181 T CA -0.729 61.437 62.100 0.110 0.000 1.028 181 T CB 0.999 69.915 68.868 0.080 0.000 1.091 181 T HN 0.496 nan 8.240 nan 0.000 0.457 182 L N -0.405 120.978 121.223 0.266 0.000 2.479 182 L HA 1.011 5.351 4.340 0.000 0.000 0.255 182 L C -0.769 176.248 176.870 0.245 0.000 1.026 182 L CA -0.791 54.204 54.840 0.258 0.000 0.842 182 L CB 1.877 44.111 42.059 0.291 0.000 1.444 182 L HN 0.456 nan 8.230 nan 0.000 0.409 183 S N 0.111 115.982 115.700 0.285 0.000 2.513 183 S HA 0.773 5.243 4.470 0.000 0.000 0.299 183 S C -0.757 174.099 174.600 0.427 0.000 1.087 183 S CA -0.592 57.788 58.200 0.301 0.000 1.012 183 S CB 1.726 65.064 63.200 0.230 0.000 1.044 183 S HN 0.837 nan 8.310 nan 0.000 0.485 184 S N 1.339 117.259 115.700 0.367 0.000 2.593 184 S HA 0.742 5.212 4.470 0.000 0.000 0.297 184 S C -0.634 174.216 174.600 0.417 0.000 1.112 184 S CA -0.495 57.944 58.200 0.399 0.000 1.043 184 S CB 1.268 64.724 63.200 0.426 0.000 1.054 184 S HN 0.649 nan 8.310 nan 0.000 0.516 185 S N 2.653 118.481 115.700 0.214 0.000 2.521 185 S HA 0.740 5.210 4.470 0.000 0.000 0.295 185 S C -1.299 173.029 174.600 -0.455 0.000 1.098 185 S CA -0.556 57.621 58.200 -0.039 0.000 0.999 185 S CB 1.398 64.655 63.200 0.095 0.000 1.034 185 S HN 0.745 nan 8.310 nan 0.000 0.483 186 V N 3.753 123.234 119.914 -0.722 0.000 2.876 186 V HA 0.832 4.952 4.120 0.000 0.000 0.312 186 V C -0.927 174.795 176.094 -0.621 0.000 1.085 186 V CA -0.079 61.654 62.300 -0.946 0.000 0.945 186 V CB 2.447 33.202 31.823 -1.781 0.000 1.017 186 V HN 0.993 nan 8.190 nan 0.000 0.428 187 T N 5.104 119.365 114.554 -0.487 0.000 2.937 187 T HA 0.633 4.983 4.350 0.000 0.000 0.297 187 T C -0.876 173.672 174.700 -0.254 0.000 0.991 187 T CA -0.231 61.668 62.100 -0.335 0.000 0.990 187 T CB 1.292 69.998 68.868 -0.270 0.000 0.991 187 T HN 1.101 nan 8.240 nan 0.000 0.440 188 V N 2.138 121.924 119.914 -0.213 0.000 3.074 188 V HA 0.873 4.993 4.120 0.000 0.000 0.314 188 V C -3.039 173.013 176.094 -0.070 0.000 1.117 188 V CA -3.350 58.874 62.300 -0.126 0.000 1.014 188 V CB 1.759 33.519 31.823 -0.105 0.000 1.057 188 V HN 0.480 nan 8.190 nan 0.000 0.438 189 P HA 0.217 nan 4.420 nan 0.000 0.268 189 P C 0.734 178.061 177.300 0.045 0.000 1.205 189 P CA 0.242 63.344 63.100 0.004 0.000 0.771 189 P CB 0.757 32.464 31.700 0.011 0.000 0.858 190 S N 0.373 116.107 115.700 0.056 0.000 2.481 190 S HA -0.116 4.354 4.470 0.000 0.000 0.231 190 S C 1.663 176.338 174.600 0.124 0.000 0.996 190 S CA 1.018 59.286 58.200 0.113 0.000 0.942 190 S CB -0.981 62.274 63.200 0.092 0.000 0.768 190 S HN 0.566 nan 8.310 nan 0.000 0.520 191 S N 2.215 117.964 115.700 0.080 0.000 2.406 191 S HA -0.014 4.456 4.470 0.000 0.000 0.228 191 S C 1.650 176.297 174.600 0.078 0.000 1.020 191 S CA 0.824 59.062 58.200 0.063 0.000 0.965 191 S CB -0.713 62.510 63.200 0.040 0.000 0.798 191 S HN 0.455 nan 8.310 nan 0.000 0.488 192 S N 0.057 115.819 115.700 0.102 0.000 2.607 192 S HA 0.201 4.671 4.470 0.000 0.000 0.224 192 S C -0.349 174.375 174.600 0.207 0.000 0.969 192 S CA -0.224 58.045 58.200 0.115 0.000 0.927 192 S CB -0.371 62.883 63.200 0.091 0.000 0.772 192 S HN 0.761 nan 8.310 nan 0.000 0.533 193 W N 1.688 122.987 121.300 -0.001 0.000 3.138 193 W HA 0.498 5.158 4.660 0.000 0.000 0.331 193 W C -2.877 173.646 176.519 0.007 0.000 1.166 193 W CA -1.944 55.404 57.345 0.005 0.000 1.212 193 W CB 1.264 30.723 29.460 -0.001 0.000 1.399 193 W HN -0.192 nan 8.180 nan 0.000 0.514 194 P HA -0.013 nan 4.420 nan 0.000 0.249 194 P C 1.629 178.775 177.300 -0.258 0.000 1.229 194 P CA 0.996 63.558 63.100 -0.897 0.000 0.788 194 P CB 0.490 31.549 31.700 -1.069 0.000 1.072 195 S N 0.659 116.260 115.700 -0.165 0.000 2.490 195 S HA -0.257 4.213 4.470 0.000 0.000 0.291 195 S C 0.625 175.223 174.600 -0.003 0.000 1.182 195 S CA 1.600 59.766 58.200 -0.057 0.000 1.215 195 S CB -0.621 62.568 63.200 -0.019 0.000 1.176 195 S HN 0.358 nan 8.310 nan 0.000 0.440 196 E N 1.118 121.351 120.200 0.056 0.000 2.145 196 E HA 0.354 4.704 4.350 0.000 0.000 0.270 196 E C -0.559 176.142 176.600 0.167 0.000 0.906 196 E CA -0.454 56.002 56.400 0.093 0.000 0.761 196 E CB 1.596 31.350 29.700 0.091 0.000 1.116 196 E HN 0.190 nan 8.360 nan 0.000 0.408 197 T N 1.562 116.201 114.554 0.141 0.000 2.937 197 T HA 0.084 4.434 4.350 0.000 0.000 0.316 197 T C -0.048 174.792 174.700 0.233 0.000 1.079 197 T CA 0.013 62.224 62.100 0.186 0.000 1.131 197 T CB 0.439 69.381 68.868 0.123 0.000 1.000 197 T HN 0.140 nan 8.240 nan 0.000 0.549 198 V N 3.801 123.893 119.914 0.297 0.000 2.462 198 V HA 0.354 4.474 4.120 0.000 0.000 0.288 198 V C -0.161 176.132 176.094 0.332 0.000 1.020 198 V CA -0.760 61.711 62.300 0.285 0.000 0.857 198 V CB 1.877 33.808 31.823 0.179 0.000 1.013 198 V HN 1.038 nan 8.190 nan 0.000 0.431 199 T N 3.337 118.059 114.554 0.281 0.000 2.812 199 T HA 0.358 4.708 4.350 0.000 0.000 0.282 199 T C -0.120 174.518 174.700 -0.103 0.000 0.990 199 T CA -0.427 61.745 62.100 0.119 0.000 0.960 199 T CB 1.256 70.156 68.868 0.054 0.000 0.948 199 T HN 0.875 nan 8.240 nan 0.000 0.438 200 c N 3.798 122.093 118.600 -0.508 0.000 2.369 200 c HA 0.703 5.273 4.570 0.000 0.000 0.358 200 c C -0.109 173.633 174.090 -0.581 0.000 1.274 200 c CA -1.048 54.575 56.329 -1.176 0.000 1.935 200 c CB -1.390 40.086 42.510 -1.724 0.000 2.431 200 c HN 0.916 nan 8.230 nan 0.000 0.545 201 N N 2.319 120.719 118.700 -0.499 0.000 2.372 201 N HA 0.639 5.379 4.740 0.000 0.000 0.291 201 N C -1.361 173.992 175.510 -0.262 0.000 1.024 201 N CA -0.726 52.154 53.050 -0.283 0.000 0.873 201 N CB 2.030 40.406 38.487 -0.185 0.000 1.206 201 N HN 0.567 nan 8.380 nan 0.000 0.486 202 V N 1.249 121.044 119.914 -0.199 0.000 2.340 202 V HA 0.572 4.692 4.120 0.000 0.000 0.277 202 V C -0.198 175.821 176.094 -0.125 0.000 1.017 202 V CA -0.853 61.342 62.300 -0.175 0.000 0.820 202 V CB 0.861 32.572 31.823 -0.186 0.000 1.028 202 V HN 0.870 nan 8.190 nan 0.000 0.436 203 A N 3.144 125.899 122.820 -0.108 0.000 2.366 203 A HA 0.526 4.846 4.320 0.000 0.000 0.272 203 A C -0.025 177.519 177.584 -0.066 0.000 1.135 203 A CA -0.162 51.829 52.037 -0.077 0.000 0.804 203 A CB 0.095 19.049 19.000 -0.076 0.000 1.064 203 A HN 0.921 nan 8.150 nan 0.000 0.499 204 H N 4.907 123.888 119.070 -0.147 0.000 2.645 204 H HA 0.287 4.843 4.556 0.000 0.000 0.257 204 H C -2.307 172.964 175.328 -0.096 0.000 1.269 204 H CA -1.738 54.211 56.048 -0.165 0.000 1.409 204 H CB 1.391 31.040 29.762 -0.188 0.000 1.434 204 H HN 0.366 nan 8.280 nan 0.000 0.505 205 P HA -0.185 nan 4.420 nan 0.000 0.216 205 P C 1.420 178.582 177.300 -0.230 0.000 1.154 205 P CA 2.113 65.079 63.100 -0.223 0.000 0.865 205 P CB 0.173 31.754 31.700 -0.197 0.000 0.789 206 A N -0.216 122.351 122.820 -0.423 0.000 1.978 206 A HA -0.170 4.150 4.320 0.000 0.000 0.220 206 A C 2.124 179.699 177.584 -0.015 0.000 1.170 206 A CA 2.274 54.184 52.037 -0.211 0.000 0.636 206 A CB -1.335 17.533 19.000 -0.220 0.000 0.810 206 A HN 0.373 nan 8.150 nan 0.000 0.448 207 S N -1.885 113.877 115.700 0.104 0.000 2.557 207 S HA 0.255 4.725 4.470 0.000 0.000 0.223 207 S C 0.619 175.276 174.600 0.095 0.000 0.969 207 S CA 0.743 59.051 58.200 0.180 0.000 0.927 207 S CB -0.326 63.054 63.200 0.300 0.000 0.806 207 S HN 0.861 nan 8.310 nan 0.000 0.489 208 S N 1.327 117.049 115.700 0.037 0.000 3.402 208 S HA -0.180 4.290 4.470 0.000 0.000 0.329 208 S C 0.556 175.168 174.600 0.020 0.000 1.194 208 S CA 1.185 59.392 58.200 0.012 0.000 0.951 208 S CB -2.857 60.349 63.200 0.010 0.000 0.975 208 S HN 1.086 nan 8.310 nan 0.000 0.574 209 T N -1.196 113.386 114.554 0.047 0.000 2.918 209 T HA 0.659 5.009 4.350 0.000 0.000 0.283 209 T C -0.244 174.456 174.700 0.001 0.000 1.001 209 T CA -0.751 61.364 62.100 0.025 0.000 1.041 209 T CB 1.988 70.874 68.868 0.031 0.000 1.028 209 T HN 0.272 nan 8.240 nan 0.000 0.511 210 K N 1.900 122.287 120.400 -0.021 0.000 3.218 210 K HA 0.348 4.668 4.320 0.000 0.000 0.187 210 K C -0.218 176.350 176.600 -0.054 0.000 1.186 210 K CA -0.494 55.768 56.287 -0.042 0.000 0.827 210 K CB 0.750 33.227 32.500 -0.040 0.000 1.083 210 K HN 0.728 nan 8.250 nan 0.000 0.583 211 V N -0.701 119.174 119.914 -0.066 0.000 3.385 211 V HA 0.640 4.760 4.120 0.000 0.000 0.301 211 V C -0.442 175.594 176.094 -0.097 0.000 1.082 211 V CA 0.042 62.299 62.300 -0.072 0.000 1.085 211 V CB 1.247 33.023 31.823 -0.078 0.000 1.152 211 V HN 0.635 nan 8.190 nan 0.000 0.465 212 D N -0.641 119.704 120.400 -0.090 0.000 2.648 212 D HA 0.493 5.133 4.640 0.000 0.000 0.244 212 D C -1.501 174.752 176.300 -0.079 0.000 1.244 212 D CA -0.738 53.193 54.000 -0.115 0.000 0.772 212 D CB 1.590 42.321 40.800 -0.114 0.000 1.379 212 D HN 0.921 nan 8.370 nan 0.000 0.428 213 K N -0.233 120.118 120.400 -0.082 0.000 2.532 213 K HA 0.491 4.811 4.320 0.000 0.000 0.265 213 K C -0.775 175.834 176.600 0.015 0.000 0.948 213 K CA -0.857 55.419 56.287 -0.018 0.000 0.842 213 K CB 2.434 34.941 32.500 0.011 0.000 1.392 213 K HN 0.430 nan 8.250 nan 0.000 0.436 214 K N 1.186 121.625 120.400 0.064 0.000 2.295 214 K HA 0.187 4.507 4.320 0.000 0.000 0.270 214 K C -0.195 176.511 176.600 0.177 0.000 1.011 214 K CA -0.498 55.864 56.287 0.124 0.000 0.953 214 K CB 0.449 33.019 32.500 0.116 0.000 0.956 214 K HN 0.467 nan 8.250 nan 0.000 0.477 215 I N 6.135 126.866 120.570 0.269 0.000 2.316 215 I HA 0.075 4.245 4.170 0.000 0.000 0.286 215 I C 0.048 176.462 176.117 0.494 0.000 1.107 215 I CA -0.494 61.004 61.300 0.329 0.000 1.219 215 I CB -0.032 38.141 38.000 0.288 0.000 1.455 215 I HN 0.310 nan 8.210 nan 0.000 0.498 216 V N 5.744 125.860 119.914 0.336 0.000 2.785 216 V HA 0.637 4.757 4.120 0.000 0.000 0.300 216 V C -2.053 174.214 176.094 0.289 0.000 1.062 216 V CA -1.500 60.949 62.300 0.248 0.000 1.029 216 V CB 0.721 32.609 31.823 0.109 0.000 1.024 216 V HN 0.440 nan 8.190 nan 0.000 0.477 217 P HA 0.329 nan 4.420 nan 0.000 0.274 217 P C -0.646 176.706 177.300 0.088 0.000 1.256 217 P CA -0.505 62.659 63.100 0.107 0.000 0.795 217 P CB 0.661 32.230 31.700 -0.219 0.000 1.038 218 R N 0.799 121.360 120.500 0.101 0.000 2.490 218 R HA 0.188 4.528 4.340 0.000 0.000 0.278 218 R C 0.114 176.433 176.300 0.033 0.000 1.069 218 R CA -0.372 55.770 56.100 0.070 0.000 1.080 218 R CB 0.005 30.351 30.300 0.076 0.000 1.030 218 R HN 0.522 nan 8.270 nan 0.000 0.491 219 D N 0.000 120.416 120.400 0.026 0.000 6.856 219 D HA 0.000 4.640 4.640 0.000 0.000 0.175 219 D CA 0.000 54.008 54.000 0.013 0.000 0.868 219 D CB 0.000 40.808 40.800 0.013 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683