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 1yuh_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQFQQSGAE LVKPGASVKL ScKASGYTFT SYLMHWIKQR PGRGLEWIGR DATA SEQUENCE IDPNNVVTKF NEKFKSKATL TVDKPSSTAY MELSSLTSED SAVYYcARYA DATA SEQUENCE YCRPMDYWGQ GTTVTVSSAA TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGALSSGVHT FPAVLQSDLY TLSSSVTVPA STWPSGTVTc DATA SEQUENCE NVAHPASSTA VDKKIVPR 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 0.000 175.988 176.000 -0.020 0.000 1.003 1 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 1 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 2 V N 4.439 124.305 119.914 -0.080 0.000 2.356 2 V HA 0.294 4.415 4.120 0.001 0.000 0.258 2 V C -0.384 175.583 176.094 -0.212 0.000 1.065 2 V CA 0.091 62.301 62.300 -0.150 0.000 0.935 2 V CB 0.538 32.187 31.823 -0.290 0.000 1.061 2 V HN 0.480 nan 8.190 nan 0.000 0.484 3 Q N 5.769 125.550 119.800 -0.031 0.000 2.738 3 Q HA 0.491 4.831 4.340 0.001 0.000 0.197 3 Q C -0.886 175.251 176.000 0.228 0.000 1.012 3 Q CA -0.713 55.133 55.803 0.072 0.000 0.968 3 Q CB 1.643 30.430 28.738 0.081 0.000 1.590 3 Q HN 0.604 nan 8.270 nan 0.000 0.490 4 F N 1.243 121.219 119.950 0.044 0.000 2.719 4 F HA 0.044 4.571 4.527 0.001 0.000 0.423 4 F C -1.067 174.782 175.800 0.082 0.000 1.246 4 F CA -0.433 57.616 58.000 0.083 0.000 1.085 4 F CB 0.583 39.635 39.000 0.086 0.000 2.356 4 F HN 0.448 nan 8.300 nan 0.000 0.469 5 Q N 1.802 121.703 119.800 0.169 0.000 2.325 5 Q HA 0.104 4.445 4.340 0.001 0.000 0.256 5 Q C -0.257 175.825 176.000 0.137 0.000 1.142 5 Q CA 0.128 56.020 55.803 0.147 0.000 0.902 5 Q CB 1.148 29.934 28.738 0.079 0.000 1.350 5 Q HN 0.722 nan 8.270 nan 0.000 0.449 6 Q N 1.617 121.535 119.800 0.196 0.000 2.260 6 Q HA 0.247 4.588 4.340 0.001 0.000 0.242 6 Q C -0.014 176.053 176.000 0.111 0.000 0.932 6 Q CA -0.247 55.657 55.803 0.168 0.000 0.891 6 Q CB 1.406 30.273 28.738 0.214 0.000 1.222 6 Q HN 0.784 nan 8.270 nan 0.000 0.453 7 S N 0.676 116.428 115.700 0.086 0.000 2.700 7 S HA 0.167 4.638 4.470 0.001 0.000 0.250 7 S C 0.834 175.464 174.600 0.051 0.000 1.355 7 S CA 0.603 58.833 58.200 0.051 0.000 0.970 7 S CB 0.025 63.241 63.200 0.027 0.000 0.975 7 S HN 0.807 nan 8.310 nan 0.000 0.563 8 G N -0.993 107.828 108.800 0.034 0.000 2.759 8 G HA2 0.608 4.568 3.960 0.001 0.000 0.197 8 G HA3 0.608 4.568 3.960 0.001 0.000 0.197 8 G C -0.206 174.708 174.900 0.024 0.000 1.067 8 G CA 0.637 45.754 45.100 0.028 0.000 0.742 8 G HN 1.143 nan 8.290 nan 0.000 0.651 9 A N -0.416 122.419 122.820 0.025 0.000 2.594 9 A HA 0.751 5.071 4.320 0.001 0.000 0.296 9 A C -1.883 175.720 177.584 0.031 0.000 1.061 9 A CA -0.441 51.614 52.037 0.031 0.000 0.689 9 A CB 1.897 20.910 19.000 0.023 0.000 1.280 9 A HN 0.070 nan 8.150 nan 0.000 0.406 10 E N 0.456 120.682 120.200 0.043 0.000 2.308 10 E HA 0.542 4.892 4.350 0.001 0.000 0.275 10 E C -1.766 174.865 176.600 0.052 0.000 0.890 10 E CA -0.535 55.886 56.400 0.035 0.000 0.754 10 E CB 1.906 31.620 29.700 0.023 0.000 1.207 10 E HN 0.496 nan 8.360 nan 0.000 0.426 11 L N 5.552 126.807 121.223 0.053 0.000 2.321 11 L HA 0.466 4.807 4.340 0.001 0.000 0.272 11 L C -1.007 175.900 176.870 0.062 0.000 1.050 11 L CA -0.527 54.363 54.840 0.083 0.000 0.893 11 L CB 0.886 43.017 42.059 0.120 0.000 1.272 11 L HN 0.491 nan 8.230 nan 0.000 0.435 12 V N 6.157 126.099 119.914 0.045 0.000 2.686 12 V HA 0.382 4.502 4.120 0.001 0.000 0.295 12 V C 0.107 176.213 176.094 0.020 0.000 1.057 12 V CA -0.450 61.862 62.300 0.020 0.000 1.012 12 V CB 1.569 33.389 31.823 -0.004 0.000 1.006 12 V HN 0.759 nan 8.190 nan 0.000 0.477 13 K N 5.356 125.760 120.400 0.007 0.000 2.156 13 K HA 0.503 4.824 4.320 0.001 0.000 0.250 13 K C -2.640 173.949 176.600 -0.018 0.000 0.955 13 K CA -1.951 54.331 56.287 -0.008 0.000 0.855 13 K CB 1.535 34.029 32.500 -0.010 0.000 1.101 13 K HN 0.439 nan 8.250 nan 0.000 0.434 14 P HA -0.155 nan 4.420 nan 0.000 0.249 14 P C 0.351 177.637 177.300 -0.024 0.000 1.140 14 P CA 1.544 64.628 63.100 -0.026 0.000 0.803 14 P CB 0.004 31.684 31.700 -0.032 0.000 0.745 15 G N 2.820 111.605 108.800 -0.024 0.000 2.213 15 G HA2 -0.161 3.800 3.960 0.001 0.000 0.226 15 G HA3 -0.161 3.800 3.960 0.001 0.000 0.226 15 G C 0.322 175.208 174.900 -0.024 0.000 0.992 15 G CA -0.122 44.964 45.100 -0.023 0.000 0.632 15 G HN 0.808 nan 8.290 nan 0.000 0.511 16 A N 1.095 123.900 122.820 -0.024 0.000 2.310 16 A HA 0.752 5.073 4.320 0.001 0.000 0.300 16 A C 0.795 178.357 177.584 -0.037 0.000 1.269 16 A CA 0.746 52.768 52.037 -0.025 0.000 0.909 16 A CB 0.362 19.351 19.000 -0.018 0.000 1.144 16 A HN 0.957 nan 8.150 nan 0.000 0.540 17 S N 0.798 116.473 115.700 -0.042 0.000 2.573 17 S HA 0.346 4.817 4.470 0.001 0.000 0.277 17 S C 0.258 174.815 174.600 -0.071 0.000 1.346 17 S CA -0.239 57.924 58.200 -0.061 0.000 1.034 17 S CB 0.926 64.092 63.200 -0.058 0.000 0.879 17 S HN 0.588 nan 8.310 nan 0.000 0.528 18 V N 2.255 122.105 119.914 -0.106 0.000 2.680 18 V HA 0.520 4.640 4.120 0.001 0.000 0.309 18 V C -0.350 175.665 176.094 -0.131 0.000 1.052 18 V CA -0.791 61.441 62.300 -0.114 0.000 0.908 18 V CB 2.114 33.853 31.823 -0.140 0.000 1.001 18 V HN 0.725 nan 8.190 nan 0.000 0.431 19 K N 4.424 124.764 120.400 -0.099 0.000 2.425 19 K HA 0.671 4.992 4.320 0.001 0.000 0.259 19 K C -1.453 175.067 176.600 -0.133 0.000 0.978 19 K CA -0.214 56.020 56.287 -0.088 0.000 0.883 19 K CB 0.635 33.136 32.500 0.001 0.000 1.110 19 K HN 0.441 nan 8.250 nan 0.000 0.436 20 L N 1.681 122.797 121.223 -0.179 0.000 2.334 20 L HA 0.640 4.981 4.340 0.001 0.000 0.275 20 L C 0.182 177.013 176.870 -0.065 0.000 1.036 20 L CA -0.518 54.230 54.840 -0.153 0.000 0.807 20 L CB 1.856 43.794 42.059 -0.201 0.000 1.231 20 L HN 0.566 nan 8.230 nan 0.000 0.438 21 S N 0.126 115.824 115.700 -0.003 0.000 2.570 21 S HA 0.599 5.070 4.470 0.001 0.000 0.286 21 S C -1.346 173.410 174.600 0.260 0.000 1.099 21 S CA -0.581 57.657 58.200 0.063 0.000 0.913 21 S CB 1.496 64.478 63.200 -0.363 0.000 1.085 21 S HN 0.745 nan 8.310 nan 0.000 0.480 22 c N 5.165 123.950 118.600 0.309 0.000 2.264 22 c HA 0.575 5.146 4.570 0.001 0.000 0.322 22 c C -0.189 173.933 174.090 0.053 0.000 1.210 22 c CA -0.712 55.699 56.329 0.138 0.000 1.539 22 c CB -0.841 41.657 42.510 -0.020 0.000 2.167 22 c HN 0.900 nan 8.230 nan 0.000 0.463 23 K N 4.953 125.356 120.400 0.006 0.000 2.262 23 K HA 0.594 4.915 4.320 0.001 0.000 0.282 23 K C 0.180 176.695 176.600 -0.141 0.000 1.066 23 K CA -0.115 56.147 56.287 -0.042 0.000 0.901 23 K CB 0.928 33.413 32.500 -0.025 0.000 1.089 23 K HN 0.835 nan 8.250 nan 0.000 0.476 24 A N 2.974 125.682 122.820 -0.186 0.000 2.371 24 A HA 0.308 4.628 4.320 0.001 0.000 0.257 24 A C -0.479 177.032 177.584 -0.122 0.000 1.089 24 A CA -0.227 51.677 52.037 -0.222 0.000 0.794 24 A CB 0.847 19.768 19.000 -0.132 0.000 1.029 24 A HN 0.610 nan 8.150 nan 0.000 0.488 25 S N 0.179 115.896 115.700 0.029 0.000 2.706 25 S HA 0.546 5.017 4.470 0.001 0.000 0.270 25 S C 0.274 174.950 174.600 0.126 0.000 1.163 25 S CA 0.442 58.663 58.200 0.037 0.000 1.042 25 S CB 0.652 63.867 63.200 0.025 0.000 1.079 25 S HN 2.504 nan 8.310 nan 0.000 0.474 26 G N 2.874 111.717 108.800 0.071 0.000 2.131 26 G HA2 -0.171 3.790 3.960 0.001 0.000 0.223 26 G HA3 -0.171 3.790 3.960 0.001 0.000 0.223 26 G C -0.487 174.528 174.900 0.191 0.000 0.990 26 G CA 0.694 45.850 45.100 0.094 0.000 0.671 26 G HN 1.430 nan 8.290 nan 0.000 0.521 27 Y N -2.279 118.023 120.300 0.004 0.000 2.655 27 Y HA 0.731 5.282 4.550 0.001 0.000 0.336 27 Y C 0.285 176.258 175.900 0.121 0.000 1.154 27 Y CA -1.266 56.869 58.100 0.058 0.000 1.055 27 Y CB 0.416 38.893 38.460 0.029 0.000 1.295 27 Y HN 0.468 nan 8.280 nan 0.000 0.465 28 T N 0.577 115.245 114.554 0.189 0.000 3.781 28 T HA 0.094 4.445 4.350 0.001 0.000 0.286 28 T C 0.824 175.576 174.700 0.087 0.000 1.277 28 T CA -0.243 61.911 62.100 0.091 0.000 1.136 28 T CB -0.996 67.947 68.868 0.125 0.000 1.202 28 T HN 0.706 nan 8.240 nan 0.000 0.884 29 F N 3.794 123.507 119.950 -0.395 0.000 2.133 29 F HA -0.419 4.108 4.527 0.001 0.000 0.285 29 F C 2.335 178.092 175.800 -0.072 0.000 1.111 29 F CA 3.027 60.788 58.000 -0.399 0.000 1.310 29 F CB -1.264 37.524 39.000 -0.355 0.000 0.921 29 F HN 0.576 nan 8.300 nan 0.000 0.517 30 T N -2.037 112.377 114.554 -0.234 0.000 2.881 30 T HA -0.112 4.238 4.350 0.001 0.000 0.270 30 T C 1.480 176.070 174.700 -0.182 0.000 1.068 30 T CA 1.094 63.004 62.100 -0.316 0.000 1.131 30 T CB -1.047 67.776 68.868 -0.075 0.000 0.871 30 T HN 0.475 nan 8.240 nan 0.000 0.479 31 S N 0.065 115.718 115.700 -0.079 0.000 2.519 31 S HA 0.446 4.917 4.470 0.001 0.000 0.245 31 S C -0.893 173.610 174.600 -0.162 0.000 1.152 31 S CA -0.947 57.185 58.200 -0.113 0.000 1.175 31 S CB -0.718 62.414 63.200 -0.113 0.000 0.829 31 S HN 0.479 nan 8.310 nan 0.000 0.472 32 Y N 0.344 120.596 120.300 -0.081 0.000 2.323 32 Y HA 0.414 4.964 4.550 0.001 0.000 0.322 32 Y C -0.465 175.332 175.900 -0.172 0.000 1.133 32 Y CA -1.402 56.657 58.100 -0.067 0.000 1.093 32 Y CB 1.052 39.608 38.460 0.159 0.000 1.203 32 Y HN 0.208 nan 8.280 nan 0.000 0.427 33 L N 3.872 125.024 121.223 -0.120 0.000 2.506 33 L HA 0.217 4.558 4.340 0.001 0.000 0.281 33 L C -0.311 176.474 176.870 -0.141 0.000 1.228 33 L CA 0.580 55.280 54.840 -0.235 0.000 0.850 33 L CB 0.247 41.988 42.059 -0.530 0.000 1.110 33 L HN 0.743 nan 8.230 nan 0.000 0.496 34 M N 3.393 122.978 119.600 -0.024 0.000 2.321 34 M HA 0.398 4.879 4.480 0.001 0.000 0.315 34 M C -0.992 175.443 176.300 0.225 0.000 1.052 34 M CA -0.049 55.289 55.300 0.065 0.000 0.936 34 M CB 1.392 34.020 32.600 0.048 0.000 1.639 34 M HN 0.584 nan 8.290 nan 0.000 0.433 35 H N 1.686 120.868 119.070 0.186 0.000 2.502 35 H HA 0.475 5.032 4.556 0.001 0.000 0.338 35 H C -1.618 173.719 175.328 0.015 0.000 1.155 35 H CA -0.602 55.578 56.048 0.222 0.000 1.237 35 H CB 1.423 31.312 29.762 0.211 0.000 1.534 35 H HN 0.667 nan 8.280 nan 0.000 0.523 36 W N 2.531 123.933 121.300 0.169 0.000 2.683 36 W HA 0.430 5.091 4.660 0.001 0.000 0.329 36 W C -1.340 175.145 176.519 -0.057 0.000 1.037 36 W CA -0.494 56.883 57.345 0.052 0.000 1.232 36 W CB 1.154 30.636 29.460 0.037 0.000 1.390 36 W HN 0.304 nan 8.180 nan 0.000 0.465 37 I N 4.112 124.835 120.570 0.255 0.000 2.439 37 I HA 0.258 4.429 4.170 0.001 0.000 0.285 37 I C -0.217 176.091 176.117 0.319 0.000 1.021 37 I CA -1.032 60.369 61.300 0.168 0.000 1.091 37 I CB 1.391 39.342 38.000 -0.081 0.000 1.242 37 I HN 0.234 nan 8.210 nan 0.000 0.439 38 K N 5.501 126.029 120.400 0.214 0.000 2.172 38 K HA 0.535 4.855 4.320 0.001 0.000 0.276 38 K C -0.639 176.038 176.600 0.128 0.000 1.013 38 K CA -0.741 55.603 56.287 0.095 0.000 0.913 38 K CB 1.888 34.337 32.500 -0.086 0.000 1.055 38 K HN 0.614 nan 8.250 nan 0.000 0.461 39 Q N 3.374 123.227 119.800 0.089 0.000 2.425 39 Q HA 0.151 4.492 4.340 0.001 0.000 0.254 39 Q C -0.851 175.132 176.000 -0.029 0.000 1.032 39 Q CA -0.882 54.986 55.803 0.108 0.000 0.798 39 Q CB 1.189 30.082 28.738 0.258 0.000 1.210 39 Q HN 0.665 nan 8.270 nan 0.000 0.491 40 R N 4.171 124.663 120.500 -0.013 0.000 2.643 40 R HA 0.178 4.519 4.340 0.001 0.000 0.270 40 R C -2.183 174.115 176.300 -0.004 0.000 1.061 40 R CA -0.805 55.279 56.100 -0.027 0.000 1.107 40 R CB 0.257 30.567 30.300 0.016 0.000 0.999 40 R HN 0.362 nan 8.270 nan 0.000 0.460 41 P HA 0.031 nan 4.420 nan 0.000 0.237 41 P C -0.023 177.292 177.300 0.025 0.000 1.149 41 P CA 1.560 64.667 63.100 0.012 0.000 1.254 41 P CB 0.150 31.856 31.700 0.010 0.000 1.382 42 G N 2.585 111.405 108.800 0.033 0.000 2.179 42 G HA2 -0.329 3.631 3.960 0.001 0.000 0.260 42 G HA3 -0.329 3.631 3.960 0.001 0.000 0.260 42 G C 1.163 176.080 174.900 0.028 0.000 0.977 42 G CA 0.351 45.471 45.100 0.033 0.000 0.641 42 G HN 0.537 nan 8.290 nan 0.000 0.533 43 R N 0.304 120.822 120.500 0.030 0.000 2.119 43 R HA 0.446 4.787 4.340 0.001 0.000 0.202 43 R C 1.069 177.387 176.300 0.031 0.000 1.114 43 R CA 1.390 57.506 56.100 0.027 0.000 1.089 43 R CB 0.389 30.704 30.300 0.026 0.000 1.000 43 R HN 0.764 nan 8.270 nan 0.000 0.487 44 G N 0.779 109.606 108.800 0.044 0.000 2.733 44 G HA2 0.437 4.397 3.960 0.001 0.000 0.297 44 G HA3 0.437 4.397 3.960 0.001 0.000 0.297 44 G C -1.314 173.637 174.900 0.085 0.000 1.422 44 G CA -0.768 44.365 45.100 0.055 0.000 0.942 44 G HN 0.049 nan 8.290 nan 0.000 0.510 45 L N 0.524 121.809 121.223 0.104 0.000 2.452 45 L HA 0.437 4.777 4.340 0.001 0.000 0.267 45 L C 0.279 177.257 176.870 0.179 0.000 1.188 45 L CA -0.137 54.800 54.840 0.161 0.000 0.821 45 L CB 0.927 43.109 42.059 0.205 0.000 1.102 45 L HN 0.478 nan 8.230 nan 0.000 0.470 46 E N 1.408 121.741 120.200 0.221 0.000 2.244 46 E HA 0.108 4.459 4.350 0.001 0.000 0.260 46 E C -1.490 175.295 176.600 0.309 0.000 0.884 46 E CA -0.636 55.927 56.400 0.271 0.000 0.777 46 E CB 1.723 31.627 29.700 0.340 0.000 1.197 46 E HN 0.423 nan 8.360 nan 0.000 0.416 47 W N 5.689 127.071 121.300 0.137 0.000 2.210 47 W HA 0.162 4.822 4.660 0.001 0.000 0.330 47 W C -0.178 176.498 176.519 0.261 0.000 1.334 47 W CA 0.105 57.497 57.345 0.078 0.000 1.227 47 W CB 0.412 29.820 29.460 -0.087 0.000 1.178 47 W HN 0.635 nan 8.180 nan 0.000 0.560 48 I N 4.352 124.634 120.570 -0.481 0.000 2.499 48 I HA 0.310 4.481 4.170 0.001 0.000 0.243 48 I C 1.438 177.156 176.117 -0.666 0.000 1.085 48 I CA 0.913 62.037 61.300 -0.292 0.000 1.422 48 I CB -0.526 37.286 38.000 -0.313 0.000 1.165 48 I HN 0.584 nan 8.210 nan 0.000 0.440 49 G N 0.031 108.315 108.800 -0.859 0.000 2.606 49 G HA2 0.489 4.450 3.960 0.001 0.000 0.300 49 G HA3 0.489 4.450 3.960 0.001 0.000 0.300 49 G C -1.654 173.313 174.900 0.111 0.000 1.360 49 G CA -0.449 44.385 45.100 -0.442 0.000 0.783 49 G HN -0.074 nan 8.290 nan 0.000 0.484 50 R N 0.604 121.274 120.500 0.284 0.000 2.575 50 R HA 0.352 4.692 4.340 0.001 0.000 0.292 50 R C -0.842 175.604 176.300 0.243 0.000 1.246 50 R CA -0.588 55.818 56.100 0.510 0.000 0.973 50 R CB 0.308 31.044 30.300 0.727 0.000 1.187 50 R HN 0.680 nan 8.270 nan 0.000 0.478 51 I N 0.523 121.232 120.570 0.231 0.000 2.385 51 I HA 0.380 4.550 4.170 0.001 0.000 0.294 51 I C 0.143 176.286 176.117 0.044 0.000 0.988 51 I CA -0.749 60.621 61.300 0.117 0.000 1.265 51 I CB 1.562 39.641 38.000 0.131 0.000 1.388 51 I HN 0.231 nan 8.210 nan 0.000 0.480 52 D N 7.609 128.004 120.400 -0.007 0.000 2.428 52 D HA 0.277 4.918 4.640 0.001 0.000 0.221 52 D C -1.837 174.380 176.300 -0.137 0.000 1.123 52 D CA -2.014 51.944 54.000 -0.070 0.000 0.869 52 D CB 1.932 42.701 40.800 -0.052 0.000 1.032 52 D HN 0.294 nan 8.370 nan 0.000 0.506 53 P HA -0.135 nan 4.420 nan 0.000 0.218 53 P C 1.214 178.338 177.300 -0.294 0.000 1.146 53 P CA 0.822 63.622 63.100 -0.500 0.000 0.813 53 P CB 0.204 31.128 31.700 -1.294 0.000 0.778 54 N N -0.202 118.375 118.700 -0.205 0.000 2.188 54 N HA -0.146 4.595 4.740 0.001 0.000 0.184 54 N C 1.117 176.597 175.510 -0.050 0.000 1.018 54 N CA 1.427 54.419 53.050 -0.097 0.000 0.858 54 N CB -0.101 38.333 38.487 -0.088 0.000 0.989 54 N HN 0.096 nan 8.380 nan 0.000 0.426 55 N N -0.822 117.848 118.700 -0.050 0.000 2.181 55 N HA 0.038 4.779 4.740 0.001 0.000 0.207 55 N C 0.823 176.324 175.510 -0.014 0.000 1.182 55 N CA 0.299 53.334 53.050 -0.025 0.000 0.893 55 N CB 0.745 39.217 38.487 -0.025 0.000 1.032 55 N HN 0.024 nan 8.380 nan 0.000 0.513 56 V N -1.428 118.474 119.914 -0.020 0.000 0.391 56 V HA -0.307 3.814 4.120 0.001 0.000 0.089 56 V C 0.586 176.680 176.094 -0.000 0.000 2.771 56 V CA 1.359 63.657 62.300 -0.003 0.000 3.824 56 V CB -1.795 30.036 31.823 0.013 0.000 1.089 56 V HN 0.310 nan 8.190 nan 0.000 1.139 57 V N 2.345 122.255 119.914 -0.007 0.000 2.790 57 V HA 0.229 4.349 4.120 0.001 0.000 0.304 57 V C 0.816 176.892 176.094 -0.030 0.000 1.142 57 V CA 1.797 64.089 62.300 -0.014 0.000 1.282 57 V CB 0.678 32.496 31.823 -0.007 0.000 0.877 57 V HN 0.822 nan 8.190 nan 0.000 0.504 58 T N 3.102 117.602 114.554 -0.090 0.000 2.824 58 T HA 0.572 4.923 4.350 0.001 0.000 0.282 58 T C -0.698 173.837 174.700 -0.275 0.000 0.993 58 T CA -1.109 60.858 62.100 -0.223 0.000 0.967 58 T CB 1.509 70.073 68.868 -0.508 0.000 0.960 58 T HN 0.561 nan 8.240 nan 0.000 0.441 59 K N 2.067 122.392 120.400 -0.124 0.000 2.143 59 K HA 0.595 4.916 4.320 0.001 0.000 0.272 59 K C -0.908 175.591 176.600 -0.168 0.000 1.001 59 K CA -0.606 55.677 56.287 -0.007 0.000 0.915 59 K CB 0.841 33.501 32.500 0.265 0.000 1.047 59 K HN 0.423 nan 8.250 nan 0.000 0.458 60 F N 0.436 120.501 119.950 0.192 0.000 2.535 60 F HA 0.283 4.811 4.527 0.001 0.000 0.367 60 F C 1.009 176.786 175.800 -0.040 0.000 1.096 60 F CA -0.947 57.056 58.000 0.004 0.000 1.088 60 F CB 0.552 39.563 39.000 0.017 0.000 1.387 60 F HN 0.447 nan 8.300 nan 0.000 0.494 61 N N 0.532 119.272 118.700 0.065 0.000 2.408 61 N HA 0.027 4.768 4.740 0.001 0.000 0.260 61 N C 0.861 176.426 175.510 0.092 0.000 1.242 61 N CA 0.040 53.139 53.050 0.081 0.000 0.959 61 N CB 1.113 39.569 38.487 -0.052 0.000 1.201 61 N HN 0.679 nan 8.380 nan 0.000 0.511 62 E N 0.809 121.044 120.200 0.059 0.000 2.118 62 E HA -0.171 4.180 4.350 0.001 0.000 0.195 62 E C 1.118 177.635 176.600 -0.138 0.000 0.992 62 E CA 1.345 57.742 56.400 -0.005 0.000 0.804 62 E CB 0.147 29.848 29.700 0.000 0.000 0.741 62 E HN 0.371 nan 8.360 nan 0.000 0.458 63 K N -0.550 119.666 120.400 -0.307 0.000 2.209 63 K HA -0.103 4.218 4.320 0.001 0.000 0.204 63 K C 0.459 176.521 176.600 -0.898 0.000 1.048 63 K CA 0.868 56.757 56.287 -0.663 0.000 0.940 63 K CB 0.028 31.939 32.500 -0.981 0.000 0.729 63 K HN 0.220 nan 8.250 nan 0.000 0.451 64 F N 0.043 119.940 119.950 -0.088 0.000 2.698 64 F HA 0.251 4.779 4.527 0.001 0.000 0.304 64 F C 1.599 177.178 175.800 -0.368 0.000 1.108 64 F CA -0.484 57.407 58.000 -0.181 0.000 1.263 64 F CB 0.212 39.108 39.000 -0.172 0.000 1.013 64 F HN -0.150 nan 8.300 nan 0.000 0.532 65 K N 0.884 121.157 120.400 -0.212 0.000 2.057 65 K HA -0.167 4.154 4.320 0.001 0.000 0.207 65 K C 2.162 178.605 176.600 -0.263 0.000 1.049 65 K CA 1.832 57.919 56.287 -0.335 0.000 0.931 65 K CB -0.089 32.341 32.500 -0.117 0.000 0.714 65 K HN 0.236 nan 8.250 nan 0.000 0.440 66 S N -0.519 115.093 115.700 -0.146 0.000 2.607 66 S HA 0.066 4.537 4.470 0.001 0.000 0.224 66 S C 1.315 175.851 174.600 -0.106 0.000 0.969 66 S CA 0.201 58.334 58.200 -0.111 0.000 0.927 66 S CB 0.147 63.307 63.200 -0.067 0.000 0.772 66 S HN 0.168 nan 8.310 nan 0.000 0.533 67 K N 0.849 121.178 120.400 -0.118 0.000 2.309 67 K HA 0.470 4.791 4.320 0.001 0.000 0.210 67 K C 0.692 177.179 176.600 -0.188 0.000 1.114 67 K CA 0.788 57.016 56.287 -0.098 0.000 0.912 67 K CB -0.045 32.466 32.500 0.019 0.000 1.198 67 K HN 0.353 nan 8.250 nan 0.000 0.471 68 A N 1.526 124.180 122.820 -0.276 0.000 2.312 68 A HA 0.400 4.721 4.320 0.001 0.000 0.326 68 A C -0.299 177.126 177.584 -0.265 0.000 1.172 68 A CA -0.222 51.646 52.037 -0.282 0.000 0.821 68 A CB 0.871 19.723 19.000 -0.248 0.000 1.166 68 A HN 0.128 nan 8.150 nan 0.000 0.493 69 T N 2.727 117.217 114.554 -0.105 0.000 2.770 69 T HA 0.525 4.875 4.350 0.001 0.000 0.297 69 T C -0.730 174.022 174.700 0.087 0.000 0.997 69 T CA -0.332 61.795 62.100 0.045 0.000 0.949 69 T CB -0.534 68.344 68.868 0.017 0.000 0.941 69 T HN 0.400 nan 8.240 nan 0.000 0.457 70 L N 4.864 126.235 121.223 0.248 0.000 2.281 70 L HA 0.541 4.881 4.340 0.001 0.000 0.285 70 L C 0.586 177.552 176.870 0.160 0.000 1.074 70 L CA 0.247 55.203 54.840 0.192 0.000 0.817 70 L CB 1.604 43.819 42.059 0.259 0.000 1.168 70 L HN 0.724 nan 8.230 nan 0.000 0.434 71 T N 3.104 117.743 114.554 0.143 0.000 2.971 71 T HA 0.532 4.883 4.350 0.001 0.000 0.304 71 T C -1.150 173.595 174.700 0.074 0.000 1.038 71 T CA -0.418 61.732 62.100 0.084 0.000 1.007 71 T CB 1.622 70.511 68.868 0.036 0.000 1.055 71 T HN 0.356 nan 8.240 nan 0.000 0.451 72 V N 2.068 122.019 119.914 0.061 0.000 2.769 72 V HA 0.736 4.857 4.120 0.001 0.000 0.312 72 V C -0.803 175.299 176.094 0.014 0.000 1.058 72 V CA -0.672 61.691 62.300 0.105 0.000 0.952 72 V CB 2.027 33.992 31.823 0.237 0.000 1.019 72 V HN 0.845 nan 8.190 nan 0.000 0.445 73 D N 3.610 124.007 120.400 -0.004 0.000 2.477 73 D HA 0.331 4.971 4.640 0.001 0.000 0.239 73 D C 0.914 177.137 176.300 -0.129 0.000 1.102 73 D CA -0.394 53.544 54.000 -0.105 0.000 0.901 73 D CB 1.371 42.040 40.800 -0.218 0.000 1.026 73 D HN 0.743 nan 8.370 nan 0.000 0.515 74 K N 2.174 122.575 120.400 0.002 0.000 2.020 74 K HA -0.135 4.185 4.320 0.001 0.000 0.212 74 K C -0.851 175.591 176.600 -0.264 0.000 1.050 74 K CA 1.152 57.423 56.287 -0.027 0.000 0.929 74 K CB -0.908 31.686 32.500 0.155 0.000 0.714 74 K HN 0.306 nan 8.250 nan 0.000 0.443 75 P HA -0.089 nan 4.420 nan 0.000 0.218 75 P C 0.631 177.806 177.300 -0.208 0.000 1.148 75 P CA 1.313 64.320 63.100 -0.155 0.000 0.822 75 P CB 0.155 31.801 31.700 -0.091 0.000 0.784 76 S N -1.357 114.202 115.700 -0.234 0.000 2.572 76 S HA 0.059 4.529 4.470 0.001 0.000 0.228 76 S C 0.629 175.030 174.600 -0.332 0.000 0.963 76 S CA 0.394 58.471 58.200 -0.204 0.000 0.939 76 S CB -0.810 62.337 63.200 -0.088 0.000 0.804 76 S HN 0.214 nan 8.310 nan 0.000 0.480 77 S N 1.614 116.914 115.700 -0.667 0.000 3.368 77 S HA -0.222 4.248 4.470 0.001 0.000 0.381 77 S C 0.295 174.523 174.600 -0.620 0.000 0.975 77 S CA 0.813 58.270 58.200 -1.239 0.000 1.199 77 S CB -2.645 59.994 63.200 -0.935 0.000 0.902 77 S HN 0.732 nan 8.310 nan 0.000 0.472 78 T N -2.854 111.522 114.554 -0.297 0.000 2.925 78 T HA 0.813 5.164 4.350 0.001 0.000 0.285 78 T C -0.082 174.784 174.700 0.277 0.000 1.021 78 T CA -0.544 61.603 62.100 0.078 0.000 1.042 78 T CB 2.083 71.110 68.868 0.265 0.000 1.037 78 T HN 1.500 nan 8.240 nan 0.000 0.481 79 A N 2.139 125.206 122.820 0.412 0.000 3.355 79 A HA 0.511 4.832 4.320 0.001 0.000 0.290 79 A C -0.580 177.379 177.584 0.624 0.000 0.973 79 A CA -0.879 51.431 52.037 0.455 0.000 0.933 79 A CB -0.259 18.965 19.000 0.374 0.000 1.138 79 A HN 0.716 nan 8.150 nan 0.000 0.490 80 Y N -0.078 120.390 120.300 0.280 0.000 2.811 80 Y HA 0.213 4.763 4.550 0.001 0.000 0.334 80 Y C 0.622 176.586 175.900 0.106 0.000 1.247 80 Y CA -0.121 58.110 58.100 0.220 0.000 1.526 80 Y CB 0.074 38.592 38.460 0.096 0.000 1.284 80 Y HN 0.589 nan 8.280 nan 0.000 0.586 81 M N 3.306 122.886 119.600 -0.032 0.000 2.336 81 M HA 0.387 4.867 4.480 0.001 0.000 0.342 81 M C -0.958 175.150 176.300 -0.320 0.000 1.128 81 M CA -0.524 54.515 55.300 -0.435 0.000 1.016 81 M CB 1.390 33.154 32.600 -1.393 0.000 1.665 81 M HN 0.801 nan 8.290 nan 0.000 0.445 82 E N 4.154 124.214 120.200 -0.234 0.000 2.191 82 E HA 0.449 4.799 4.350 0.001 0.000 0.263 82 E C -1.996 174.471 176.600 -0.222 0.000 0.881 82 E CA -0.671 55.619 56.400 -0.183 0.000 0.757 82 E CB 1.312 30.965 29.700 -0.080 0.000 1.147 82 E HN 0.613 nan 8.360 nan 0.000 0.414 83 L N 3.783 124.860 121.223 -0.242 0.000 2.283 83 L HA 0.330 4.670 4.340 0.001 0.000 0.281 83 L C 0.070 176.849 176.870 -0.152 0.000 1.033 83 L CA -0.176 54.523 54.840 -0.236 0.000 0.848 83 L CB 1.138 43.000 42.059 -0.328 0.000 1.226 83 L HN 0.455 nan 8.230 nan 0.000 0.429 84 S N 1.619 117.245 115.700 -0.123 0.000 2.568 84 S HA 0.113 4.584 4.470 0.001 0.000 0.282 84 S C 0.583 175.141 174.600 -0.069 0.000 1.338 84 S CA -0.478 57.670 58.200 -0.086 0.000 1.045 84 S CB 0.319 63.474 63.200 -0.075 0.000 0.873 84 S HN 0.642 nan 8.310 nan 0.000 0.516 85 S N 3.843 119.511 115.700 -0.054 0.000 4.001 85 S HA -0.108 4.363 4.470 0.001 0.000 0.457 85 S C 0.379 174.958 174.600 -0.034 0.000 0.787 85 S CA 0.367 58.542 58.200 -0.042 0.000 1.758 85 S CB -1.561 61.619 63.200 -0.034 0.000 1.159 85 S HN 0.634 nan 8.310 nan 0.000 0.562 86 L N 2.181 123.382 121.223 -0.036 0.000 2.417 86 L HA 0.566 4.906 4.340 0.001 0.000 0.268 86 L C 0.832 177.694 176.870 -0.014 0.000 1.158 86 L CA -1.050 53.776 54.840 -0.023 0.000 0.819 86 L CB 0.403 42.443 42.059 -0.031 0.000 1.112 86 L HN 0.459 nan 8.230 nan 0.000 0.458 87 T N -0.719 113.833 114.554 -0.002 0.000 2.766 87 T HA 0.049 4.399 4.350 0.001 0.000 0.295 87 T C 1.167 175.865 174.700 -0.002 0.000 1.024 87 T CA 0.069 62.168 62.100 -0.002 0.000 1.018 87 T CB 1.343 70.215 68.868 0.008 0.000 1.002 87 T HN 0.785 nan 8.240 nan 0.000 0.532 88 S N -0.191 115.502 115.700 -0.011 0.000 2.442 88 S HA -0.096 4.374 4.470 0.001 0.000 0.236 88 S C 1.420 176.018 174.600 -0.003 0.000 1.007 88 S CA 1.058 59.248 58.200 -0.017 0.000 0.965 88 S CB -0.789 62.392 63.200 -0.033 0.000 0.773 88 S HN 0.785 nan 8.310 nan 0.000 0.504 89 E N 1.427 121.632 120.200 0.008 0.000 2.461 89 E HA 0.001 4.351 4.350 0.001 0.000 0.196 89 E C -0.232 176.398 176.600 0.050 0.000 1.129 89 E CA 0.619 57.032 56.400 0.023 0.000 0.902 89 E CB -0.059 29.655 29.700 0.023 0.000 0.963 89 E HN 0.749 nan 8.360 nan 0.000 0.503 90 D N -1.886 118.549 120.400 0.059 0.000 2.992 90 D HA 0.037 4.677 4.640 0.001 0.000 0.372 90 D C -0.634 175.741 176.300 0.125 0.000 1.374 90 D CA -0.400 53.662 54.000 0.103 0.000 0.769 90 D CB -0.043 40.843 40.800 0.144 0.000 1.215 90 D HN -0.136 nan 8.370 nan 0.000 0.473 91 S N 0.013 115.752 115.700 0.065 0.000 2.422 91 S HA 0.706 5.176 4.470 0.001 0.000 0.283 91 S C -0.027 174.580 174.600 0.012 0.000 1.163 91 S CA 0.108 58.345 58.200 0.061 0.000 1.054 91 S CB 0.036 63.247 63.200 0.018 0.000 0.967 91 S HN 0.590 nan 8.310 nan 0.000 0.499 92 A N 4.356 127.161 122.820 -0.026 0.000 3.502 92 A HA 0.840 5.160 4.320 0.001 0.000 0.264 92 A C -1.368 176.056 177.584 -0.267 0.000 1.099 92 A CA -0.545 51.347 52.037 -0.241 0.000 0.690 92 A CB 0.937 19.592 19.000 -0.574 0.000 1.449 92 A HN 0.725 nan 8.150 nan 0.000 0.700 93 V N 0.723 120.396 119.914 -0.402 0.000 2.447 93 V HA 0.424 4.545 4.120 0.001 0.000 0.292 93 V C -1.765 174.129 176.094 -0.332 0.000 1.021 93 V CA -0.241 61.914 62.300 -0.241 0.000 0.850 93 V CB 0.728 32.480 31.823 -0.118 0.000 1.005 93 V HN 0.621 nan 8.190 nan 0.000 0.426 94 Y N 4.226 124.524 120.300 -0.004 0.000 2.320 94 Y HA 0.658 5.209 4.550 0.001 0.000 0.334 94 Y C -0.421 175.631 175.900 0.254 0.000 1.055 94 Y CA -0.514 57.678 58.100 0.154 0.000 1.143 94 Y CB 1.333 39.864 38.460 0.119 0.000 1.193 94 Y HN 0.546 nan 8.280 nan 0.000 0.477 95 Y N 1.771 122.399 120.300 0.547 0.000 2.350 95 Y HA 0.453 5.004 4.550 0.001 0.000 0.338 95 Y C -0.028 175.925 175.900 0.090 0.000 0.961 95 Y CA -1.806 56.530 58.100 0.394 0.000 1.100 95 Y CB 1.058 39.817 38.460 0.498 0.000 1.179 95 Y HN 0.705 nan 8.280 nan 0.000 0.454 96 c N 1.055 119.530 118.600 -0.208 0.000 2.452 96 c HA 0.960 5.531 4.570 0.001 0.000 0.379 96 c C 0.311 174.336 174.090 -0.109 0.000 1.275 96 c CA -0.717 55.180 56.329 -0.719 0.000 2.056 96 c CB -0.384 41.409 42.510 -1.196 0.000 2.506 96 c HN 0.987 nan 8.230 nan 0.000 0.560 97 A N 3.567 126.267 122.820 -0.200 0.000 2.398 97 A HA 0.831 5.152 4.320 0.001 0.000 0.301 97 A C -0.200 177.460 177.584 0.127 0.000 1.041 97 A CA -0.769 51.119 52.037 -0.247 0.000 0.711 97 A CB 0.951 19.415 19.000 -0.893 0.000 1.240 97 A HN 1.117 nan 8.150 nan 0.000 0.420 98 R N 0.819 121.523 120.500 0.339 0.000 2.532 98 R HA 0.776 5.117 4.340 0.001 0.000 0.272 98 R C -0.859 175.509 176.300 0.115 0.000 1.032 98 R CA -0.291 55.936 56.100 0.211 0.000 1.089 98 R CB 0.632 31.037 30.300 0.174 0.000 1.098 98 R HN 1.266 nan 8.270 nan 0.000 0.526 99 Y N -0.063 120.210 120.300 -0.045 0.000 2.521 99 Y HA 0.662 5.213 4.550 0.001 0.000 0.332 99 Y C -0.768 175.252 175.900 0.200 0.000 1.121 99 Y CA -0.545 57.551 58.100 -0.007 0.000 1.037 99 Y CB 0.910 39.285 38.460 -0.142 0.000 1.330 99 Y HN 0.856 nan 8.280 nan 0.000 0.452 100 A N 3.501 126.392 122.820 0.118 0.000 3.534 100 A HA 0.227 4.548 4.320 0.001 0.000 0.160 100 A C -0.399 177.145 177.584 -0.067 0.000 1.460 100 A CA 0.808 52.876 52.037 0.052 0.000 0.851 100 A CB -0.928 18.197 19.000 0.208 0.000 1.068 100 A HN 1.182 nan 8.150 nan 0.000 0.487 101 Y N -1.553 118.769 120.300 0.036 0.000 2.304 101 Y HA 0.463 5.013 4.550 0.001 0.000 0.328 101 Y C 0.215 176.311 175.900 0.327 0.000 1.123 101 Y CA -1.218 56.958 58.100 0.125 0.000 1.218 101 Y CB -0.048 38.443 38.460 0.051 0.000 1.207 101 Y HN 0.729 nan 8.280 nan 0.000 0.495 102 C N 6.158 125.676 119.300 0.363 0.000 2.092 102 C HA -0.187 4.273 4.460 0.001 0.000 0.187 102 C C -0.153 174.668 174.990 -0.281 0.000 1.195 102 C CA 0.990 60.000 59.018 -0.014 0.000 2.928 102 C CB -2.379 25.322 27.740 -0.065 0.000 1.741 102 C HN 0.985 nan 8.230 nan 0.000 0.252 103 R N 3.108 123.235 120.500 -0.622 0.000 2.710 103 R HA 0.375 4.715 4.340 0.001 0.000 0.270 103 R C -2.393 173.538 176.300 -0.615 0.000 1.021 103 R CA -1.601 54.235 56.100 -0.441 0.000 0.889 103 R CB 0.691 30.937 30.300 -0.089 0.000 1.243 103 R HN -0.006 nan 8.270 nan 0.000 0.464 104 P HA -0.107 nan 4.420 nan 0.000 0.217 104 P C -0.202 177.104 177.300 0.009 0.000 1.151 104 P CA 1.427 64.516 63.100 -0.019 0.000 0.828 104 P CB 0.298 32.056 31.700 0.096 0.000 0.788 105 M N -3.940 115.694 119.600 0.057 0.000 3.147 105 M HA 0.313 4.793 4.480 0.001 0.000 0.276 105 M C -1.319 175.011 176.300 0.050 0.000 1.211 105 M CA -0.400 54.967 55.300 0.112 0.000 0.820 105 M CB 0.758 33.470 32.600 0.186 0.000 1.621 105 M HN -0.271 nan 8.290 nan 0.000 0.507 106 D N -1.615 118.781 120.400 -0.007 0.000 2.403 106 D HA 0.265 4.906 4.640 0.001 0.000 0.280 106 D C -0.750 175.234 176.300 -0.527 0.000 1.091 106 D CA 0.367 54.244 54.000 -0.205 0.000 0.884 106 D CB 0.270 40.997 40.800 -0.122 0.000 1.427 106 D HN 0.493 nan 8.370 nan 0.000 0.504 107 Y N -0.553 119.682 120.300 -0.108 0.000 2.406 107 Y HA 0.516 5.066 4.550 0.000 0.000 0.340 107 Y C -1.121 174.476 175.900 -0.505 0.000 0.975 107 Y CA -1.264 56.682 58.100 -0.256 0.000 1.056 107 Y CB 1.477 39.761 38.460 -0.293 0.000 1.210 107 Y HN -0.149 nan 8.280 nan 0.000 0.448 108 W N 1.049 121.942 121.300 -0.678 0.000 2.719 108 W HA 0.735 5.396 4.660 0.001 0.000 0.352 108 W C 0.491 176.547 176.519 -0.772 0.000 1.085 108 W CA -1.514 55.393 57.345 -0.730 0.000 1.187 108 W CB 0.866 30.160 29.460 -0.276 0.000 1.417 108 W HN 0.652 nan 8.180 nan 0.000 0.557 109 G N 0.499 109.215 108.800 -0.140 0.000 2.485 109 G HA2 0.269 4.230 3.960 0.001 0.000 0.260 109 G HA3 0.269 4.230 3.960 0.001 0.000 0.260 109 G C 0.598 175.676 174.900 0.297 0.000 1.459 109 G CA 0.215 45.467 45.100 0.253 0.000 1.060 109 G HN 0.477 nan 8.290 nan 0.000 0.546 110 Q N -1.715 118.222 119.800 0.229 0.000 2.096 110 Q HA 0.346 4.687 4.340 0.001 0.000 0.197 110 Q C 1.115 177.123 176.000 0.014 0.000 0.964 110 Q CA 1.247 57.142 55.803 0.153 0.000 0.838 110 Q CB -0.154 28.641 28.738 0.096 0.000 0.906 110 Q HN 1.773 nan 8.270 nan 0.000 0.444 111 G N 0.096 108.816 108.800 -0.133 0.000 2.599 111 G HA2 -0.105 3.855 3.960 0.001 0.000 0.440 111 G HA3 -0.105 3.855 3.960 0.001 0.000 0.440 111 G C -0.709 174.055 174.900 -0.228 0.000 1.018 111 G CA -0.318 44.428 45.100 -0.590 0.000 1.311 111 G HN 0.191 nan 8.290 nan 0.000 0.604 112 T N 2.092 116.652 114.554 0.009 0.000 2.771 112 T HA 0.339 4.689 4.350 0.001 0.000 0.277 112 T C 1.134 175.904 174.700 0.116 0.000 0.919 112 T CA 1.302 63.447 62.100 0.076 0.000 1.163 112 T CB 0.521 69.467 68.868 0.130 0.000 0.876 112 T HN 0.794 nan 8.240 nan 0.000 0.545 113 T N 4.681 119.266 114.554 0.051 0.000 2.775 113 T HA 0.205 4.555 4.350 0.001 0.000 0.287 113 T C 0.006 174.770 174.700 0.107 0.000 0.909 113 T CA -0.401 61.739 62.100 0.066 0.000 1.081 113 T CB -0.237 68.645 68.868 0.023 0.000 0.891 113 T HN 0.407 nan 8.240 nan 0.000 0.544 114 V N 6.856 126.878 119.914 0.181 0.000 2.294 114 V HA 0.426 4.547 4.120 0.001 0.000 0.272 114 V C 0.297 176.473 176.094 0.138 0.000 1.027 114 V CA -0.370 62.015 62.300 0.141 0.000 0.823 114 V CB 1.006 32.891 31.823 0.103 0.000 1.030 114 V HN 0.928 nan 8.190 nan 0.000 0.457 115 T N 6.773 121.389 114.554 0.104 0.000 2.729 115 T HA 0.264 4.614 4.350 0.001 0.000 0.296 115 T C 0.205 174.954 174.700 0.080 0.000 0.928 115 T CA -0.112 62.043 62.100 0.090 0.000 1.045 115 T CB 0.919 69.859 68.868 0.121 0.000 0.902 115 T HN 0.550 nan 8.240 nan 0.000 0.500 116 V N 4.114 124.056 119.914 0.047 0.000 2.162 116 V HA 0.185 4.306 4.120 0.001 0.000 0.255 116 V C 0.938 177.023 176.094 -0.014 0.000 1.304 116 V CA -0.485 61.829 62.300 0.022 0.000 1.198 116 V CB 0.080 31.912 31.823 0.015 0.000 1.333 116 V HN 0.879 nan 8.190 nan 0.000 0.493 117 S N 2.395 118.090 115.700 -0.009 0.000 2.955 117 S HA 0.137 4.608 4.470 0.001 0.000 0.294 117 S C 1.216 175.718 174.600 -0.163 0.000 1.198 117 S CA -0.567 57.560 58.200 -0.120 0.000 1.008 117 S CB 0.079 63.167 63.200 -0.187 0.000 1.279 117 S HN 0.718 nan 8.310 nan 0.000 0.508 118 S N 3.430 119.067 115.700 -0.104 0.000 2.954 118 S HA 0.218 4.688 4.470 0.001 0.000 0.234 118 S C 0.553 175.084 174.600 -0.116 0.000 0.978 118 S CA 0.027 58.175 58.200 -0.087 0.000 1.045 118 S CB -0.382 62.783 63.200 -0.058 0.000 0.807 118 S HN 0.793 nan 8.310 nan 0.000 0.508 119 A N 1.237 123.930 122.820 -0.211 0.000 2.303 119 A HA 0.830 5.151 4.320 0.001 0.000 0.320 119 A C 0.186 177.561 177.584 -0.350 0.000 1.192 119 A CA -0.687 51.198 52.037 -0.254 0.000 0.821 119 A CB 0.828 19.657 19.000 -0.284 0.000 1.188 119 A HN 0.437 nan 8.150 nan 0.000 0.492 120 A N 1.512 124.270 122.820 -0.104 0.000 2.252 120 A HA 0.680 5.001 4.320 0.001 0.000 0.305 120 A C 0.653 178.438 177.584 0.334 0.000 1.097 120 A CA -0.331 51.781 52.037 0.125 0.000 0.849 120 A CB -0.264 18.810 19.000 0.123 0.000 1.142 120 A HN 1.074 nan 8.150 nan 0.000 0.499 121 T N 2.399 117.252 114.554 0.497 0.000 2.308 121 T HA 0.169 4.520 4.350 0.001 0.000 0.204 121 T C 0.327 175.199 174.700 0.287 0.000 1.089 121 T CA 1.591 63.922 62.100 0.385 0.000 1.419 121 T CB -1.403 67.579 68.868 0.189 0.000 1.041 121 T HN 0.964 nan 8.240 nan 0.000 0.458 122 T N 2.571 117.322 114.554 0.329 0.000 2.933 122 T HA 0.585 4.936 4.350 0.001 0.000 0.305 122 T C -3.155 171.610 174.700 0.109 0.000 1.092 122 T CA -2.101 60.118 62.100 0.197 0.000 1.008 122 T CB 2.517 71.477 68.868 0.152 0.000 1.102 122 T HN 0.144 nan 8.240 nan 0.000 0.469 123 P HA 0.254 nan 4.420 nan 0.000 0.276 123 P C -2.536 174.687 177.300 -0.127 0.000 1.243 123 P CA -1.324 61.725 63.100 -0.086 0.000 0.768 123 P CB -0.060 31.626 31.700 -0.025 0.000 0.856 124 P HA 0.052 nan 4.420 nan 0.000 0.276 124 P C 0.058 177.233 177.300 -0.208 0.000 1.264 124 P CA 0.001 62.986 63.100 -0.191 0.000 0.769 124 P CB 0.409 31.899 31.700 -0.349 0.000 0.840 125 S N 3.584 119.158 115.700 -0.211 0.000 3.517 125 S HA 0.095 4.566 4.470 0.001 0.000 0.284 125 S C 0.392 174.501 174.600 -0.818 0.000 1.260 125 S CA -0.529 57.450 58.200 -0.368 0.000 0.975 125 S CB -0.924 62.133 63.200 -0.238 0.000 1.540 125 S HN 0.384 nan 8.310 nan 0.000 0.506 126 V N 7.170 126.749 119.914 -0.558 0.000 2.485 126 V HA 0.273 4.393 4.120 0.001 0.000 0.287 126 V C -1.193 174.654 176.094 -0.412 0.000 1.022 126 V CA 0.149 62.152 62.300 -0.495 0.000 1.067 126 V CB -0.082 31.571 31.823 -0.282 0.000 0.967 126 V HN 0.657 nan 8.190 nan 0.000 0.479 127 Y N 6.335 126.627 120.300 -0.013 0.000 2.352 127 Y HA 0.519 5.070 4.550 0.001 0.000 0.339 127 Y C -2.064 173.851 175.900 0.024 0.000 0.992 127 Y CA -3.547 54.558 58.100 0.008 0.000 1.100 127 Y CB 1.316 39.790 38.460 0.022 0.000 1.192 127 Y HN 0.514 nan 8.280 nan 0.000 0.458 128 P HA 0.082 nan 4.420 nan 0.000 0.269 128 P C -0.953 176.443 177.300 0.160 0.000 1.252 128 P CA 0.109 63.312 63.100 0.173 0.000 0.780 128 P CB 0.266 32.063 31.700 0.162 0.000 0.829 129 L N 3.821 125.136 121.223 0.154 0.000 2.275 129 L HA 0.529 4.869 4.340 0.001 0.000 0.288 129 L C 0.594 177.505 176.870 0.068 0.000 1.046 129 L CA -0.351 54.554 54.840 0.109 0.000 0.805 129 L CB 0.732 42.856 42.059 0.108 0.000 1.193 129 L HN 0.284 nan 8.230 nan 0.000 0.426 130 A N 5.878 128.736 122.820 0.064 0.000 2.274 130 A HA 0.675 4.995 4.320 0.001 0.000 0.309 130 A C -1.983 175.603 177.584 0.003 0.000 1.226 130 A CA -1.246 50.821 52.037 0.051 0.000 0.853 130 A CB -0.015 19.072 19.000 0.145 0.000 1.146 130 A HN 0.612 nan 8.150 nan 0.000 0.518 131 P HA 0.017 nan 4.420 nan 0.000 0.240 131 P C 0.567 177.889 177.300 0.037 0.000 1.594 131 P CA 0.705 63.771 63.100 -0.058 0.000 1.184 131 P CB -0.283 31.316 31.700 -0.169 0.000 1.915 132 G N 0.894 109.722 108.800 0.046 0.000 3.519 132 G HA2 0.114 4.074 3.960 0.001 0.000 0.269 132 G HA3 0.114 4.074 3.960 0.001 0.000 0.269 132 G C 0.585 175.507 174.900 0.037 0.000 1.028 132 G CA -0.069 45.067 45.100 0.059 0.000 0.809 132 G HN 0.499 nan 8.290 nan 0.000 0.521 133 S N 0.206 115.921 115.700 0.024 0.000 2.625 133 S HA 0.582 5.052 4.470 0.001 0.000 0.258 133 S C 0.774 175.383 174.600 0.015 0.000 1.256 133 S CA 0.053 58.263 58.200 0.016 0.000 0.983 133 S CB 0.996 64.201 63.200 0.008 0.000 1.032 133 S HN 0.691 nan 8.310 nan 0.000 0.572 134 A N 0.363 123.190 122.820 0.011 0.000 2.545 134 A HA 0.596 4.917 4.320 0.001 0.000 0.297 134 A C 0.334 177.924 177.584 0.009 0.000 1.340 134 A CA 0.017 52.060 52.037 0.010 0.000 1.016 134 A CB -1.784 17.221 19.000 0.008 0.000 1.122 134 A HN 1.842 nan 8.150 nan 0.000 0.537 135 A N 2.398 125.225 122.820 0.012 0.000 2.449 135 A HA 0.437 4.758 4.320 0.001 0.000 0.304 135 A C -0.647 176.947 177.584 0.016 0.000 1.004 135 A CA -0.672 51.372 52.037 0.012 0.000 0.871 135 A CB 0.281 19.286 19.000 0.009 0.000 1.092 135 A HN 0.707 nan 8.150 nan 0.000 0.364 136 Q N 1.458 121.268 119.800 0.016 0.000 2.330 136 Q HA 0.233 4.573 4.340 0.001 0.000 0.279 136 Q C 0.303 176.318 176.000 0.024 0.000 1.024 136 Q CA 0.813 56.628 55.803 0.019 0.000 0.900 136 Q CB 0.353 29.100 28.738 0.016 0.000 1.221 136 Q HN 0.825 nan 8.270 nan 0.000 0.396 137 T N 4.647 119.220 114.554 0.032 0.000 2.669 137 T HA -0.034 4.317 4.350 0.001 0.000 0.245 137 T C 0.322 175.042 174.700 0.033 0.000 1.053 137 T CA 0.396 62.521 62.100 0.042 0.000 1.387 137 T CB -0.708 68.190 68.868 0.050 0.000 1.045 137 T HN 0.418 nan 8.240 nan 0.000 0.531 138 N N 1.367 120.084 118.700 0.028 0.000 2.262 138 N HA 0.213 4.954 4.740 0.001 0.000 0.295 138 N C 0.911 176.433 175.510 0.019 0.000 1.161 138 N CA -0.512 52.551 53.050 0.021 0.000 0.767 138 N CB 1.659 40.154 38.487 0.014 0.000 1.499 138 N HN 0.321 nan 8.380 nan 0.000 0.476 139 S N 1.210 116.920 115.700 0.016 0.000 2.287 139 S HA -0.293 4.178 4.470 0.001 0.000 0.522 139 S C 0.528 175.134 174.600 0.010 0.000 0.946 139 S CA 1.591 59.798 58.200 0.012 0.000 3.250 139 S CB -0.704 62.499 63.200 0.005 0.000 2.279 139 S HN 0.680 nan 8.310 nan 0.000 0.548 140 M N 1.107 120.704 119.600 -0.004 0.000 2.205 140 M HA 0.507 4.987 4.480 0.001 0.000 0.344 140 M C -0.699 175.579 176.300 -0.037 0.000 1.085 140 M CA -0.183 55.104 55.300 -0.022 0.000 1.001 140 M CB 1.950 34.525 32.600 -0.041 0.000 1.626 140 M HN 0.263 nan 8.290 nan 0.000 0.442 141 V N 3.806 123.692 119.914 -0.046 0.000 2.432 141 V HA 0.357 4.477 4.120 0.001 0.000 0.275 141 V C 0.003 175.970 176.094 -0.212 0.000 1.043 141 V CA -0.054 62.189 62.300 -0.095 0.000 0.925 141 V CB 1.702 33.513 31.823 -0.020 0.000 0.985 141 V HN 0.893 nan 8.190 nan 0.000 0.466 142 T N 8.187 122.618 114.554 -0.204 0.000 2.743 142 T HA 0.545 4.896 4.350 0.001 0.000 0.292 142 T C -0.753 173.774 174.700 -0.287 0.000 0.972 142 T CA -0.782 61.175 62.100 -0.238 0.000 0.967 142 T CB 0.329 69.114 68.868 -0.139 0.000 0.926 142 T HN 0.422 nan 8.240 nan 0.000 0.459 143 L N 4.052 125.040 121.223 -0.392 0.000 2.334 143 L HA 0.864 5.205 4.340 0.001 0.000 0.275 143 L C 0.746 177.533 176.870 -0.137 0.000 1.036 143 L CA -0.686 53.929 54.840 -0.375 0.000 0.807 143 L CB 0.933 42.619 42.059 -0.621 0.000 1.231 143 L HN 0.942 nan 8.230 nan 0.000 0.438 144 G N 0.289 109.150 108.800 0.101 0.000 2.719 144 G HA2 0.471 4.432 3.960 0.001 0.000 0.298 144 G HA3 0.471 4.432 3.960 0.001 0.000 0.298 144 G C -1.642 173.484 174.900 0.378 0.000 1.433 144 G CA -0.260 45.032 45.100 0.320 0.000 1.034 144 G HN 0.606 nan 8.290 nan 0.000 0.517 145 c N 3.922 122.777 118.600 0.425 0.000 2.264 145 c HA 0.547 5.117 4.570 0.001 0.000 0.324 145 c C 0.280 174.414 174.090 0.073 0.000 1.267 145 c CA -0.868 55.515 56.329 0.090 0.000 1.618 145 c CB 0.056 42.369 42.510 -0.328 0.000 2.278 145 c HN 0.681 nan 8.230 nan 0.000 0.499 146 L N 7.470 128.736 121.223 0.071 0.000 2.261 146 L HA 0.486 4.827 4.340 0.001 0.000 0.289 146 L C -0.503 176.333 176.870 -0.056 0.000 1.059 146 L CA 0.320 55.197 54.840 0.062 0.000 0.816 146 L CB 1.039 43.170 42.059 0.120 0.000 1.191 146 L HN 0.488 nan 8.230 nan 0.000 0.431 147 V N 5.614 125.483 119.914 -0.075 0.000 2.218 147 V HA 0.273 4.393 4.120 0.001 0.000 0.261 147 V C 0.574 176.625 176.094 -0.071 0.000 1.142 147 V CA -0.674 61.518 62.300 -0.180 0.000 0.965 147 V CB 0.285 31.938 31.823 -0.284 0.000 1.190 147 V HN 0.721 nan 8.190 nan 0.000 0.478 148 K N 2.599 122.955 120.400 -0.075 0.000 2.270 148 K HA 0.515 4.835 4.320 0.001 0.000 0.276 148 K C 1.045 177.710 176.600 0.109 0.000 1.023 148 K CA 0.745 57.067 56.287 0.058 0.000 0.955 148 K CB 0.755 33.266 32.500 0.018 0.000 0.975 148 K HN 0.910 nan 8.250 nan 0.000 0.471 149 G N 3.040 111.963 108.800 0.204 0.000 2.248 149 G HA2 -0.240 3.721 3.960 0.001 0.000 0.263 149 G HA3 -0.240 3.721 3.960 0.001 0.000 0.263 149 G C -0.866 174.151 174.900 0.195 0.000 1.082 149 G CA 0.543 45.730 45.100 0.146 0.000 0.863 149 G HN 0.616 nan 8.290 nan 0.000 0.495 150 Y N -1.890 118.447 120.300 0.062 0.000 2.487 150 Y HA 0.882 5.433 4.550 0.001 0.000 0.337 150 Y C -0.609 175.503 175.900 0.355 0.000 1.076 150 Y CA -3.951 54.167 58.100 0.029 0.000 1.115 150 Y CB 1.365 39.674 38.460 -0.252 0.000 1.235 150 Y HN 0.286 nan 8.280 nan 0.000 0.468 151 F N 4.644 124.738 119.950 0.240 0.000 2.574 151 F HA 0.643 5.171 4.527 0.001 0.000 0.313 151 F C -2.799 173.191 175.800 0.317 0.000 1.130 151 F CA -2.653 55.495 58.000 0.245 0.000 0.936 151 F CB 2.376 41.458 39.000 0.136 0.000 1.219 151 F HN 0.454 nan 8.300 nan 0.000 0.445 152 P HA 0.078 nan 4.420 nan 0.000 0.297 152 P C 0.409 177.513 177.300 -0.326 0.000 1.303 152 P CA 0.077 62.660 63.100 -0.862 0.000 0.753 152 P CB 0.822 32.044 31.700 -0.795 0.000 1.281 153 E N 0.106 119.994 120.200 -0.519 0.000 2.169 153 E HA -0.140 4.211 4.350 0.001 0.000 0.202 153 E C -0.940 175.513 176.600 -0.246 0.000 1.016 153 E CA 1.344 57.227 56.400 -0.861 0.000 0.817 153 E CB -2.030 27.210 29.700 -0.766 0.000 0.736 153 E HN 0.398 nan 8.360 nan 0.000 0.462 154 P HA -0.043 nan 4.420 nan 0.000 0.250 154 P C -0.494 176.735 177.300 -0.119 0.000 1.198 154 P CA 0.390 63.403 63.100 -0.145 0.000 1.118 154 P CB 0.216 31.789 31.700 -0.212 0.000 1.208 155 V N 4.391 124.289 119.914 -0.026 0.000 2.555 155 V HA 0.505 4.625 4.120 0.001 0.000 0.302 155 V C 0.103 176.138 176.094 -0.100 0.000 1.038 155 V CA -0.312 61.922 62.300 -0.109 0.000 0.887 155 V CB 2.392 33.990 31.823 -0.375 0.000 0.991 155 V HN 0.548 nan 8.190 nan 0.000 0.434 156 T N 2.973 117.466 114.554 -0.102 0.000 3.327 156 T HA 0.340 4.690 4.350 0.001 0.000 0.373 156 T C -0.610 174.042 174.700 -0.081 0.000 1.589 156 T CA -0.368 61.684 62.100 -0.079 0.000 1.497 156 T CB 0.675 69.499 68.868 -0.072 0.000 1.032 156 T HN 0.680 nan 8.240 nan 0.000 0.640 157 V N 4.459 124.319 119.914 -0.089 0.000 2.339 157 V HA 0.447 4.567 4.120 0.001 0.000 0.261 157 V C 0.316 176.364 176.094 -0.077 0.000 1.058 157 V CA -0.223 62.010 62.300 -0.112 0.000 0.897 157 V CB 0.105 31.832 31.823 -0.161 0.000 1.052 157 V HN 0.966 nan 8.190 nan 0.000 0.480 158 T N 4.017 118.529 114.554 -0.070 0.000 2.851 158 T HA 0.185 4.535 4.350 0.001 0.000 0.298 158 T C 0.419 175.112 174.700 -0.012 0.000 0.977 158 T CA -0.232 61.861 62.100 -0.012 0.000 1.126 158 T CB 1.108 69.971 68.868 -0.008 0.000 0.916 158 T HN 0.783 nan 8.240 nan 0.000 0.529 159 W N 1.780 123.061 121.300 -0.032 0.000 2.443 159 W HA 0.148 4.809 4.660 0.001 0.000 0.315 159 W C 1.605 178.115 176.519 -0.014 0.000 1.104 159 W CA 0.259 57.587 57.345 -0.028 0.000 1.299 159 W CB 0.076 29.513 29.460 -0.038 0.000 1.228 159 W HN 0.497 nan 8.180 nan 0.000 0.458 160 N N 0.990 119.915 118.700 0.376 0.000 3.050 160 N HA -0.003 4.738 4.740 0.001 0.000 0.289 160 N C 0.409 175.993 175.510 0.125 0.000 1.209 160 N CA 0.901 54.093 53.050 0.237 0.000 1.154 160 N CB 0.124 38.721 38.487 0.184 0.000 1.444 160 N HN 0.215 nan 8.380 nan 0.000 0.529 161 S N 0.690 116.442 115.700 0.086 0.000 2.879 161 S HA -0.287 4.184 4.470 0.001 0.000 0.280 161 S C 1.062 175.683 174.600 0.035 0.000 1.317 161 S CA 2.287 60.511 58.200 0.041 0.000 1.310 161 S CB -1.044 62.177 63.200 0.035 0.000 1.616 161 S HN 0.902 nan 8.310 nan 0.000 0.717 162 G N -1.347 107.484 108.800 0.052 0.000 3.709 162 G HA2 0.148 4.109 3.960 0.001 0.000 0.196 162 G HA3 0.148 4.109 3.960 0.001 0.000 0.196 162 G C 0.930 175.854 174.900 0.040 0.000 1.177 162 G CA 0.869 45.991 45.100 0.038 0.000 0.906 162 G HN 1.361 nan 8.290 nan 0.000 0.416 163 A N 0.629 123.473 122.820 0.040 0.000 2.015 163 A HA 0.432 4.752 4.320 0.001 0.000 0.219 163 A C 1.666 179.267 177.584 0.029 0.000 1.163 163 A CA 1.469 53.525 52.037 0.031 0.000 0.646 163 A CB -0.443 18.574 19.000 0.028 0.000 0.806 163 A HN 1.402 nan 8.150 nan 0.000 0.448 164 L N -1.149 120.097 121.223 0.039 0.000 2.397 164 L HA 0.435 4.776 4.340 0.001 0.000 0.263 164 L C 0.920 177.792 176.870 0.003 0.000 1.136 164 L CA 0.245 55.094 54.840 0.016 0.000 1.019 164 L CB 0.490 42.554 42.059 0.008 0.000 1.352 164 L HN 0.150 nan 8.230 nan 0.000 0.420 165 S N 2.159 117.860 115.700 0.001 0.000 2.382 165 S HA -0.120 4.351 4.470 0.001 0.000 0.228 165 S C 1.275 175.857 174.600 -0.030 0.000 1.027 165 S CA 1.349 59.545 58.200 -0.007 0.000 0.991 165 S CB -0.157 63.042 63.200 -0.001 0.000 0.823 165 S HN 0.823 nan 8.310 nan 0.000 0.469 166 S N 1.278 116.955 115.700 -0.038 0.000 3.988 166 S HA 0.437 4.908 4.470 0.001 0.000 0.180 166 S C 0.880 175.429 174.600 -0.085 0.000 1.242 166 S CA 0.307 58.478 58.200 -0.049 0.000 0.947 166 S CB -0.540 62.638 63.200 -0.036 0.000 1.519 166 S HN 0.835 nan 8.310 nan 0.000 0.439 167 G N -0.269 108.464 108.800 -0.110 0.000 3.288 167 G HA2 -0.111 3.850 3.960 0.001 0.000 0.219 167 G HA3 -0.111 3.850 3.960 0.001 0.000 0.219 167 G C -0.068 174.654 174.900 -0.297 0.000 0.944 167 G CA -0.682 44.303 45.100 -0.191 0.000 0.854 167 G HN 0.425 nan 8.290 nan 0.000 0.632 168 V N 3.034 122.826 119.914 -0.204 0.000 2.637 168 V HA 0.496 4.616 4.120 0.001 0.000 0.296 168 V C -0.188 175.848 176.094 -0.097 0.000 1.046 168 V CA -0.112 62.072 62.300 -0.192 0.000 1.066 168 V CB 0.995 32.782 31.823 -0.061 0.000 0.968 168 V HN 0.359 nan 8.190 nan 0.000 0.483 169 H N 1.969 120.927 119.070 -0.186 0.000 3.092 169 H HA 0.334 4.891 4.556 0.001 0.000 0.308 169 H C 0.092 175.133 175.328 -0.478 0.000 1.047 169 H CA -0.778 55.089 56.048 -0.302 0.000 1.466 169 H CB 1.032 30.558 29.762 -0.394 0.000 1.597 169 H HN 0.592 nan 8.280 nan 0.000 0.512 170 T N 2.952 117.383 114.554 -0.206 0.000 2.900 170 T HA 0.202 4.553 4.350 0.001 0.000 0.307 170 T C 0.623 175.046 174.700 -0.461 0.000 1.065 170 T CA 0.004 61.965 62.100 -0.230 0.000 1.105 170 T CB 0.463 69.295 68.868 -0.060 0.000 0.979 170 T HN 0.129 nan 8.240 nan 0.000 0.544 171 F N 2.555 122.567 119.950 0.104 0.000 2.378 171 F HA 0.394 4.922 4.527 0.001 0.000 0.325 171 F C -1.454 174.392 175.800 0.076 0.000 1.097 171 F CA -2.355 55.697 58.000 0.087 0.000 1.079 171 F CB 0.101 39.156 39.000 0.092 0.000 1.240 171 F HN 0.335 nan 8.300 nan 0.000 0.519 172 P HA 0.216 nan 4.420 nan 0.000 0.271 172 P C -1.037 176.388 177.300 0.208 0.000 1.226 172 P CA -0.171 63.038 63.100 0.182 0.000 0.765 172 P CB 0.714 32.499 31.700 0.142 0.000 0.835 173 A N 3.817 126.757 122.820 0.200 0.000 2.322 173 A HA 0.512 4.833 4.320 0.001 0.000 0.269 173 A C 0.454 178.182 177.584 0.240 0.000 1.094 173 A CA -0.496 51.688 52.037 0.245 0.000 0.807 173 A CB 0.412 19.594 19.000 0.303 0.000 1.047 173 A HN 0.509 nan 8.150 nan 0.000 0.487 174 V N -0.407 119.638 119.914 0.218 0.000 2.850 174 V HA 0.796 4.917 4.120 0.001 0.000 0.315 174 V C -0.419 175.727 176.094 0.087 0.000 1.064 174 V CA -0.785 61.597 62.300 0.137 0.000 0.979 174 V CB 1.200 33.071 31.823 0.080 0.000 1.039 174 V HN 1.224 nan 8.190 nan 0.000 0.452 175 L N 0.187 121.375 121.223 -0.058 0.000 2.401 175 L HA 0.714 5.055 4.340 0.001 0.000 0.263 175 L C -0.342 176.442 176.870 -0.142 0.000 1.004 175 L CA -0.536 54.179 54.840 -0.210 0.000 0.881 175 L CB 1.089 42.794 42.059 -0.591 0.000 1.219 175 L HN 0.679 nan 8.230 nan 0.000 0.441 176 Q N 1.750 121.502 119.800 -0.081 0.000 2.296 176 Q HA 0.452 4.793 4.340 0.001 0.000 0.262 176 Q C 0.476 176.426 176.000 -0.083 0.000 0.981 176 Q CA 0.419 56.187 55.803 -0.059 0.000 0.905 176 Q CB 1.193 29.920 28.738 -0.018 0.000 1.186 176 Q HN 0.807 nan 8.270 nan 0.000 0.399 177 S N 4.385 120.036 115.700 -0.082 0.000 3.255 177 S HA -0.229 4.242 4.470 0.001 0.000 0.358 177 S C 0.011 174.530 174.600 -0.134 0.000 0.915 177 S CA 0.648 58.793 58.200 -0.091 0.000 1.335 177 S CB -1.073 62.089 63.200 -0.064 0.000 0.938 177 S HN 0.951 nan 8.310 nan 0.000 0.550 178 D N -2.385 117.915 120.400 -0.166 0.000 2.463 178 D HA -0.246 4.394 4.640 0.001 0.000 0.165 178 D C 0.296 176.416 176.300 -0.300 0.000 1.471 178 D CA 2.152 56.016 54.000 -0.227 0.000 1.333 178 D CB -0.739 39.925 40.800 -0.227 0.000 1.227 178 D HN 0.508 nan 8.370 nan 0.000 0.427 179 L N -0.452 120.628 121.223 -0.239 0.000 2.416 179 L HA 0.407 4.748 4.340 0.001 0.000 0.263 179 L C 0.483 177.238 176.870 -0.191 0.000 1.065 179 L CA -0.494 54.272 54.840 -0.124 0.000 0.798 179 L CB 0.154 42.193 42.059 -0.034 0.000 1.267 179 L HN -0.115 nan 8.230 nan 0.000 0.467 180 Y N -1.326 118.855 120.300 -0.198 0.000 2.403 180 Y HA 0.599 5.150 4.550 0.001 0.000 0.323 180 Y C 0.122 175.897 175.900 -0.208 0.000 1.226 180 Y CA -0.592 57.298 58.100 -0.350 0.000 1.235 180 Y CB 1.405 39.391 38.460 -0.790 0.000 1.248 180 Y HN 0.393 nan 8.280 nan 0.000 0.489 181 T N 3.651 118.313 114.554 0.181 0.000 2.928 181 T HA 0.583 4.934 4.350 0.001 0.000 0.296 181 T C -1.435 173.470 174.700 0.342 0.000 1.000 181 T CA -0.687 61.579 62.100 0.276 0.000 0.989 181 T CB 1.057 70.015 68.868 0.151 0.000 1.005 181 T HN 0.600 nan 8.240 nan 0.000 0.442 182 L N 2.331 123.778 121.223 0.375 0.000 2.434 182 L HA 0.867 5.208 4.340 0.001 0.000 0.260 182 L C -0.639 176.355 176.870 0.207 0.000 0.983 182 L CA -0.541 54.469 54.840 0.282 0.000 0.820 182 L CB 2.096 44.344 42.059 0.315 0.000 1.361 182 L HN 0.779 nan 8.230 nan 0.000 0.410 183 S N 1.930 117.793 115.700 0.272 0.000 2.607 183 S HA 0.757 5.228 4.470 0.001 0.000 0.303 183 S C -0.643 174.238 174.600 0.469 0.000 1.086 183 S CA -0.650 57.739 58.200 0.314 0.000 0.995 183 S CB 1.825 65.196 63.200 0.285 0.000 1.084 183 S HN 0.699 nan 8.310 nan 0.000 0.507 184 S N 0.886 116.789 115.700 0.338 0.000 2.532 184 S HA 0.737 5.207 4.470 0.001 0.000 0.299 184 S C -0.516 174.357 174.600 0.455 0.000 1.105 184 S CA -0.587 57.778 58.200 0.276 0.000 1.018 184 S CB 0.936 64.248 63.200 0.186 0.000 1.021 184 S HN 1.116 nan 8.310 nan 0.000 0.483 185 S N 2.765 118.607 115.700 0.236 0.000 2.664 185 S HA 0.914 5.385 4.470 0.001 0.000 0.304 185 S C -0.720 173.742 174.600 -0.229 0.000 1.099 185 S CA -0.779 57.493 58.200 0.120 0.000 1.003 185 S CB 1.659 64.962 63.200 0.172 0.000 1.092 185 S HN 0.938 nan 8.310 nan 0.000 0.525 186 V N 0.315 119.969 119.914 -0.433 0.000 3.077 186 V HA 0.628 4.749 4.120 0.001 0.000 0.299 186 V C -1.248 174.563 176.094 -0.472 0.000 1.276 186 V CA -0.362 61.569 62.300 -0.615 0.000 0.993 186 V CB 2.556 33.685 31.823 -1.156 0.000 1.076 186 V HN 1.127 nan 8.190 nan 0.000 0.434 187 T N 4.394 118.721 114.554 -0.377 0.000 3.630 187 T HA 0.255 4.606 4.350 0.001 0.000 0.238 187 T C -0.340 174.235 174.700 -0.208 0.000 1.195 187 T CA 0.037 61.971 62.100 -0.276 0.000 1.433 187 T CB 0.304 69.047 68.868 -0.207 0.000 0.940 187 T HN 1.018 nan 8.240 nan 0.000 0.641 188 V N 0.691 120.475 119.914 -0.218 0.000 2.740 188 V HA 0.449 4.570 4.120 0.001 0.000 0.303 188 V C -2.481 173.580 176.094 -0.055 0.000 1.054 188 V CA -2.005 60.222 62.300 -0.121 0.000 1.106 188 V CB 0.027 31.792 31.823 -0.097 0.000 0.957 188 V HN 0.175 nan 8.190 nan 0.000 0.486 189 P HA 0.315 nan 4.420 nan 0.000 0.274 189 P C 0.829 178.163 177.300 0.056 0.000 1.237 189 P CA 0.280 63.386 63.100 0.011 0.000 0.793 189 P CB 0.985 32.687 31.700 0.003 0.000 0.977 190 A N 2.424 125.287 122.820 0.071 0.000 1.957 190 A HA -0.273 4.048 4.320 0.001 0.000 0.224 190 A C 1.553 179.178 177.584 0.068 0.000 1.287 190 A CA 2.827 54.918 52.037 0.090 0.000 0.682 190 A CB -2.142 16.892 19.000 0.058 0.000 0.833 190 A HN 0.696 nan 8.150 nan 0.000 0.482 191 S N -1.778 113.947 115.700 0.042 0.000 3.811 191 S HA 0.471 4.942 4.470 0.001 0.000 0.205 191 S C 0.415 175.035 174.600 0.033 0.000 1.445 191 S CA 0.356 58.571 58.200 0.027 0.000 1.097 191 S CB 0.079 63.288 63.200 0.015 0.000 1.350 191 S HN 0.524 nan 8.310 nan 0.000 0.471 192 T N -0.619 113.969 114.554 0.057 0.000 3.539 192 T HA 0.164 4.514 4.350 0.001 0.000 0.148 192 T C -0.831 173.942 174.700 0.121 0.000 0.728 192 T CA -0.640 61.507 62.100 0.079 0.000 0.843 192 T CB -0.433 68.485 68.868 0.083 0.000 0.950 192 T HN 0.582 nan 8.240 nan 0.000 0.266 193 W N 3.863 125.148 121.300 -0.025 0.000 2.313 193 W HA 0.460 5.121 4.660 0.001 0.000 0.328 193 W C -2.159 174.354 176.519 -0.009 0.000 1.197 193 W CA -1.776 55.558 57.345 -0.017 0.000 1.235 193 W CB 0.731 30.172 29.460 -0.032 0.000 1.158 193 W HN 0.193 nan 8.180 nan 0.000 0.578 194 P HA -0.252 nan 4.420 nan 0.000 0.219 194 P C 1.819 178.903 177.300 -0.361 0.000 1.144 194 P CA 1.899 64.417 63.100 -0.971 0.000 0.806 194 P CB 0.126 31.282 31.700 -0.908 0.000 0.771 195 S N -0.429 115.159 115.700 -0.186 0.000 2.426 195 S HA -0.105 4.365 4.470 0.001 0.000 0.220 195 S C 1.427 176.007 174.600 -0.034 0.000 1.040 195 S CA 1.510 59.657 58.200 -0.088 0.000 1.094 195 S CB -1.466 61.702 63.200 -0.052 0.000 1.072 195 S HN 0.253 nan 8.310 nan 0.000 0.415 196 G N 2.302 111.106 108.800 0.007 0.000 2.563 196 G HA2 0.322 4.282 3.960 0.001 0.000 0.295 196 G HA3 0.322 4.282 3.960 0.001 0.000 0.295 196 G C -0.021 174.925 174.900 0.077 0.000 0.874 196 G CA 0.145 45.267 45.100 0.037 0.000 1.642 196 G HN 0.519 nan 8.290 nan 0.000 0.483 197 T N 1.207 115.802 114.554 0.068 0.000 2.937 197 T HA 0.159 4.509 4.350 0.001 0.000 0.316 197 T C 0.272 175.089 174.700 0.195 0.000 1.079 197 T CA 0.107 62.279 62.100 0.119 0.000 1.131 197 T CB 0.551 69.464 68.868 0.075 0.000 1.000 197 T HN 0.157 nan 8.240 nan 0.000 0.549 198 V N 5.211 125.308 119.914 0.306 0.000 2.378 198 V HA 0.557 4.678 4.120 0.001 0.000 0.288 198 V C 0.029 176.360 176.094 0.396 0.000 1.016 198 V CA -0.350 62.167 62.300 0.363 0.000 0.840 198 V CB 1.945 34.000 31.823 0.387 0.000 0.994 198 V HN 1.105 nan 8.190 nan 0.000 0.431 199 T N 4.311 119.086 114.554 0.369 0.000 2.993 199 T HA 0.403 4.754 4.350 0.001 0.000 0.312 199 T C -0.513 174.256 174.700 0.114 0.000 1.115 199 T CA -0.429 61.802 62.100 0.218 0.000 1.027 199 T CB 1.171 70.112 68.868 0.122 0.000 1.116 199 T HN 0.752 nan 8.240 nan 0.000 0.464 200 c N 2.641 121.086 118.600 -0.258 0.000 2.351 200 c HA 0.668 5.238 4.570 0.001 0.000 0.359 200 c C 0.406 174.284 174.090 -0.353 0.000 1.193 200 c CA -1.404 54.549 56.329 -0.626 0.000 2.270 200 c CB -0.241 41.423 42.510 -1.409 0.000 2.369 200 c HN 0.918 nan 8.230 nan 0.000 0.553 201 N N -0.261 118.252 118.700 -0.311 0.000 2.421 201 N HA 0.576 5.317 4.740 0.001 0.000 0.285 201 N C -1.365 174.014 175.510 -0.219 0.000 1.027 201 N CA -0.506 52.425 53.050 -0.198 0.000 0.918 201 N CB 1.464 39.882 38.487 -0.116 0.000 1.152 201 N HN 0.487 nan 8.380 nan 0.000 0.485 202 V N 1.559 121.367 119.914 -0.176 0.000 2.357 202 V HA 0.557 4.678 4.120 0.001 0.000 0.281 202 V C -0.518 175.508 176.094 -0.113 0.000 1.015 202 V CA -0.657 61.539 62.300 -0.173 0.000 0.827 202 V CB 0.916 32.617 31.823 -0.203 0.000 1.018 202 V HN 0.848 nan 8.190 nan 0.000 0.432 203 A N 3.828 126.586 122.820 -0.104 0.000 2.260 203 A HA 0.664 4.984 4.320 0.001 0.000 0.314 203 A C -0.245 177.315 177.584 -0.039 0.000 1.257 203 A CA -0.287 51.712 52.037 -0.064 0.000 0.871 203 A CB 0.222 19.180 19.000 -0.069 0.000 1.166 203 A HN 0.913 nan 8.150 nan 0.000 0.522 204 H N 4.851 123.849 119.070 -0.120 0.000 2.488 204 H HA 0.260 4.817 4.556 0.001 0.000 0.237 204 H C -2.438 172.853 175.328 -0.063 0.000 1.395 204 H CA -1.442 54.539 56.048 -0.113 0.000 1.491 204 H CB 1.280 30.962 29.762 -0.133 0.000 1.567 204 H HN 0.397 nan 8.280 nan 0.000 0.508 205 P HA -0.235 nan 4.420 nan 0.000 0.209 205 P C 1.547 178.761 177.300 -0.144 0.000 1.167 205 P CA 2.673 65.679 63.100 -0.157 0.000 0.941 205 P CB 0.069 31.681 31.700 -0.147 0.000 0.787 206 A N -0.127 122.575 122.820 -0.197 0.000 1.879 206 A HA -0.279 4.042 4.320 0.001 0.000 0.222 206 A C 1.512 179.088 177.584 -0.014 0.000 1.368 206 A CA 3.061 55.031 52.037 -0.112 0.000 0.707 206 A CB -2.051 16.860 19.000 -0.148 0.000 0.846 206 A HN 0.425 nan 8.150 nan 0.000 0.468 207 S N 0.179 115.925 115.700 0.077 0.000 3.530 207 S HA 0.384 4.854 4.470 0.001 0.000 0.279 207 S C 0.241 174.921 174.600 0.133 0.000 1.280 207 S CA 0.407 58.697 58.200 0.150 0.000 0.946 207 S CB -0.245 63.100 63.200 0.241 0.000 1.501 207 S HN 1.056 nan 8.310 nan 0.000 0.498 208 S N 3.741 119.479 115.700 0.063 0.000 3.631 208 S HA 0.067 4.538 4.470 0.001 0.000 0.431 208 S C -0.174 174.450 174.600 0.039 0.000 1.132 208 S CA 0.305 58.529 58.200 0.040 0.000 1.188 208 S CB -0.885 62.326 63.200 0.019 0.000 0.805 208 S HN 0.808 nan 8.310 nan 0.000 0.526 209 T N 4.429 119.006 114.554 0.039 0.000 3.172 209 T HA 0.617 4.967 4.350 0.001 0.000 0.320 209 T C -0.171 174.527 174.700 -0.003 0.000 1.085 209 T CA -0.091 62.019 62.100 0.017 0.000 1.052 209 T CB 1.631 70.511 68.868 0.020 0.000 1.107 209 T HN 0.759 nan 8.240 nan 0.000 0.458 210 A N 2.699 125.505 122.820 -0.023 0.000 2.674 210 A HA 0.566 4.887 4.320 0.001 0.000 0.286 210 A C 0.369 177.923 177.584 -0.050 0.000 0.980 210 A CA -0.259 51.757 52.037 -0.036 0.000 1.028 210 A CB 0.188 19.172 19.000 -0.027 0.000 1.199 210 A HN 0.659 nan 8.150 nan 0.000 0.499 211 V N 1.605 121.480 119.914 -0.064 0.000 2.506 211 V HA -0.077 4.044 4.120 0.001 0.000 0.296 211 V C -0.128 175.913 176.094 -0.089 0.000 1.004 211 V CA 0.872 63.127 62.300 -0.075 0.000 1.150 211 V CB 0.014 31.781 31.823 -0.093 0.000 0.911 211 V HN 0.560 nan 8.190 nan 0.000 0.476 212 D N 5.267 125.628 120.400 -0.064 0.000 2.522 212 D HA 0.240 4.881 4.640 0.001 0.000 0.218 212 D C 0.160 176.428 176.300 -0.052 0.000 1.149 212 D CA -0.004 53.959 54.000 -0.062 0.000 0.981 212 D CB 0.245 41.025 40.800 -0.032 0.000 1.041 212 D HN 0.412 nan 8.370 nan 0.000 0.518 213 K N 1.958 122.309 120.400 -0.083 0.000 2.183 213 K HA 0.294 4.615 4.320 0.001 0.000 0.274 213 K C -0.094 176.497 176.600 -0.015 0.000 1.009 213 K CA -0.736 55.525 56.287 -0.043 0.000 0.888 213 K CB 1.214 33.682 32.500 -0.052 0.000 1.078 213 K HN 0.140 nan 8.250 nan 0.000 0.459 214 K N 2.779 123.205 120.400 0.043 0.000 2.249 214 K HA 0.222 4.543 4.320 0.001 0.000 0.280 214 K C -0.283 176.410 176.600 0.155 0.000 1.033 214 K CA -0.566 55.782 56.287 0.101 0.000 0.946 214 K CB 0.701 33.255 32.500 0.091 0.000 1.005 214 K HN 0.271 nan 8.250 nan 0.000 0.469 215 I N 3.049 123.765 120.570 0.244 0.000 2.385 215 I HA 0.175 4.346 4.170 0.001 0.000 0.294 215 I C -0.230 176.112 176.117 0.375 0.000 0.988 215 I CA -0.253 61.240 61.300 0.321 0.000 1.265 215 I CB 1.554 39.798 38.000 0.406 0.000 1.388 215 I HN 0.353 nan 8.210 nan 0.000 0.480 216 V N 3.737 123.858 119.914 0.346 0.000 3.182 216 V HA 0.714 4.835 4.120 0.001 0.000 0.308 216 V C -2.763 173.542 176.094 0.352 0.000 1.240 216 V CA -2.118 60.362 62.300 0.299 0.000 1.063 216 V CB 1.363 33.264 31.823 0.131 0.000 1.076 216 V HN 0.472 nan 8.190 nan 0.000 0.446 217 P HA 0.577 nan 4.420 nan 0.000 0.278 217 P C -0.827 176.539 177.300 0.111 0.000 1.238 217 P CA -0.355 62.862 63.100 0.194 0.000 0.794 217 P CB 0.567 32.334 31.700 0.113 0.000 0.955 218 R N 0.000 120.560 120.500 0.099 0.000 2.786 218 R HA 0.000 4.341 4.340 0.001 0.000 0.208 218 R CA 0.000 56.137 56.100 0.062 0.000 0.921 218 R CB 0.000 30.335 30.300 0.059 0.000 0.687 218 R HN 0.000 nan 8.270 nan 0.000 0.535