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 1jl2_1_A DATA FIRST_RESID 3 DATA SEQUENCE KQVEIFTDGS ALGNPGPGGY GAILRYRGRE KTFSAGYTRT TNNRMELKAA DATA SEQUENCE IEGLKALKEP AEVDLYTDSH YLKKAFTEGW LEGWRKRGWR TAEGKPVKNR DATA SEQUENCE DLWEALLLAM APHRVRFHFV KGHAGHPENE RADELARAAA MNPTLEDTGY 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.618 176.600 0.030 0.000 0.988 3 K CA 0.000 56.325 56.287 0.062 0.000 0.838 3 K CB 0.000 32.532 32.500 0.054 0.000 1.064 4 Q N 1.588 121.398 119.800 0.017 0.000 2.256 4 Q HA 0.571 4.924 4.340 0.021 0.000 0.254 4 Q C -1.042 174.913 176.000 -0.074 0.000 0.916 4 Q CA -0.353 55.433 55.803 -0.028 0.000 0.932 4 Q CB 1.622 30.352 28.738 -0.012 0.000 1.207 4 Q HN 0.157 nan 8.270 nan 0.000 0.426 5 V N 3.598 123.411 119.914 -0.169 0.000 2.760 5 V HA 0.434 4.567 4.120 0.021 0.000 0.309 5 V C -0.838 175.088 176.094 -0.278 0.000 1.077 5 V CA -0.901 61.211 62.300 -0.314 0.000 0.910 5 V CB 2.173 33.664 31.823 -0.553 0.000 1.008 5 V HN 0.882 nan 8.190 nan 0.000 0.424 6 E N 3.959 124.011 120.200 -0.248 0.000 2.179 6 E HA 0.692 5.055 4.350 0.021 0.000 0.275 6 E C -1.241 175.139 176.600 -0.366 0.000 0.945 6 E CA -0.530 55.711 56.400 -0.266 0.000 0.792 6 E CB 2.492 32.112 29.700 -0.134 0.000 1.125 6 E HN 0.513 nan 8.360 nan 0.000 0.397 7 I N 3.148 123.408 120.570 -0.517 0.000 2.466 7 I HA 0.349 4.532 4.170 0.021 0.000 0.289 7 I C -1.112 174.683 176.117 -0.536 0.000 1.026 7 I CA -0.795 60.274 61.300 -0.385 0.000 1.078 7 I CB 1.057 38.889 38.000 -0.280 0.000 1.249 7 I HN 0.391 nan 8.210 nan 0.000 0.429 8 F N 3.538 123.438 119.950 -0.083 0.000 2.449 8 F HA 0.559 5.096 4.527 0.016 0.000 0.342 8 F C 0.529 176.284 175.800 -0.074 0.000 1.127 8 F CA -0.650 57.305 58.000 -0.076 0.000 0.975 8 F CB 2.105 41.006 39.000 -0.165 0.000 1.146 8 F HN 0.362 nan 8.300 nan 0.000 0.444 9 T N -0.603 114.008 114.554 0.096 0.000 2.906 9 T HA 0.702 5.065 4.350 0.021 0.000 0.295 9 T C -1.643 173.118 174.700 0.100 0.000 1.075 9 T CA -0.682 61.465 62.100 0.077 0.000 1.005 9 T CB 2.689 71.591 68.868 0.056 0.000 1.136 9 T HN 0.525 nan 8.240 nan 0.000 0.498 10 D N -0.584 119.883 120.400 0.112 0.000 2.803 10 D HA 0.546 5.199 4.640 0.021 0.000 0.218 10 D C -0.979 175.411 176.300 0.151 0.000 1.245 10 D CA -0.221 53.851 54.000 0.119 0.000 0.821 10 D CB 2.200 43.045 40.800 0.076 0.000 1.626 10 D HN 1.089 nan 8.370 nan 0.000 0.487 11 G N 0.321 109.205 108.800 0.139 0.000 2.620 11 G HA2 0.646 4.619 3.960 0.021 0.000 0.301 11 G HA3 0.646 4.619 3.960 0.021 0.000 0.301 11 G C -1.198 173.761 174.900 0.099 0.000 1.347 11 G CA -0.479 44.704 45.100 0.138 0.000 0.971 11 G HN 0.527 nan 8.290 nan 0.000 0.488 12 S N -0.825 114.924 115.700 0.083 0.000 2.588 12 S HA 0.907 5.389 4.470 0.021 0.000 0.269 12 S C -0.705 173.917 174.600 0.036 0.000 1.157 12 S CA -0.284 57.949 58.200 0.055 0.000 0.824 12 S CB 1.708 64.945 63.200 0.063 0.000 1.126 12 S HN 2.215 nan 8.310 nan 0.000 0.464 13 A N 0.600 123.428 122.820 0.013 0.000 2.498 13 A HA 0.787 5.120 4.320 0.021 0.000 0.298 13 A C -0.047 177.539 177.584 0.004 0.000 1.075 13 A CA -0.929 51.108 52.037 0.000 0.000 0.714 13 A CB 0.980 19.956 19.000 -0.040 0.000 1.299 13 A HN 0.900 nan 8.150 nan 0.000 0.407 14 L N 1.103 122.330 121.223 0.007 0.000 2.592 14 L HA 0.353 4.706 4.340 0.021 0.000 0.227 14 L C 1.122 177.995 176.870 0.006 0.000 1.127 14 L CA 0.860 55.706 54.840 0.009 0.000 0.884 14 L CB 0.059 42.126 42.059 0.014 0.000 1.065 14 L HN 0.837 nan 8.230 nan 0.000 0.457 15 G N -0.970 107.828 108.800 -0.002 0.000 2.682 15 G HA2 0.419 4.392 3.960 0.021 0.000 0.290 15 G HA3 0.419 4.392 3.960 0.021 0.000 0.290 15 G C -1.458 173.435 174.900 -0.013 0.000 1.425 15 G CA -0.575 44.526 45.100 0.000 0.000 0.807 15 G HN 0.005 nan 8.290 nan 0.000 0.482 16 N N 1.768 120.468 118.700 0.000 0.000 2.790 16 N HA 0.412 5.165 4.740 0.021 0.000 0.256 16 N C -2.252 173.280 175.510 0.036 0.000 1.409 16 N CA -0.753 52.296 53.050 -0.001 0.000 0.799 16 N CB 1.894 40.383 38.487 0.003 0.000 1.170 16 N HN 0.522 nan 8.380 nan 0.000 0.507 17 P HA 0.801 nan 4.420 nan 0.000 0.281 17 P C 0.032 177.337 177.300 0.008 0.000 1.281 17 P CA -0.449 62.653 63.100 0.004 0.000 0.811 17 P CB 1.449 33.204 31.700 0.092 0.000 1.154 18 G N -0.729 108.056 108.800 -0.025 0.000 2.342 18 G HA2 0.401 4.374 3.960 0.021 0.000 0.297 18 G HA3 0.401 4.374 3.960 0.021 0.000 0.297 18 G C -3.342 171.558 174.900 0.001 0.000 1.313 18 G CA -0.842 44.260 45.100 0.004 0.000 0.830 18 G HN 0.490 nan 8.290 nan 0.000 0.506 19 P HA 0.441 nan 4.420 nan 0.000 0.271 19 P C 0.162 177.484 177.300 0.037 0.000 1.216 19 P CA 0.458 63.581 63.100 0.038 0.000 0.771 19 P CB 1.662 33.382 31.700 0.033 0.000 0.864 20 G N 0.776 109.620 108.800 0.074 0.000 2.866 20 G HA2 0.773 4.745 3.960 0.021 0.000 0.289 20 G HA3 0.773 4.745 3.960 0.021 0.000 0.289 20 G C -1.111 173.884 174.900 0.158 0.000 1.396 20 G CA -0.725 44.423 45.100 0.079 0.000 0.848 20 G HN 0.714 nan 8.290 nan 0.000 0.515 21 G N -1.875 107.020 108.800 0.158 0.000 2.559 21 G HA2 0.718 4.691 3.960 0.021 0.000 0.291 21 G HA3 0.718 4.691 3.960 0.021 0.000 0.291 21 G C -1.758 173.270 174.900 0.213 0.000 1.424 21 G CA -0.196 45.023 45.100 0.198 0.000 0.786 21 G HN 1.617 nan 8.290 nan 0.000 0.485 22 Y N -1.576 118.812 120.300 0.147 0.000 2.615 22 Y HA 0.867 5.430 4.550 0.021 0.000 0.341 22 Y C -0.049 175.898 175.900 0.078 0.000 1.089 22 Y CA -1.272 56.888 58.100 0.099 0.000 1.049 22 Y CB 1.725 40.249 38.460 0.107 0.000 1.296 22 Y HN 1.054 nan 8.280 nan 0.000 0.470 23 G N 0.395 109.318 108.800 0.205 0.000 2.638 23 G HA2 0.771 4.743 3.960 0.021 0.000 0.302 23 G HA3 0.771 4.743 3.960 0.021 0.000 0.302 23 G C -2.011 172.930 174.900 0.068 0.000 1.365 23 G CA -0.667 44.455 45.100 0.037 0.000 0.987 23 G HN 1.225 nan 8.290 nan 0.000 0.495 24 A N 1.382 124.094 122.820 -0.180 0.000 2.455 24 A HA 0.832 5.165 4.320 0.021 0.000 0.300 24 A C -1.092 176.231 177.584 -0.434 0.000 1.040 24 A CA -0.525 51.319 52.037 -0.321 0.000 0.697 24 A CB 1.246 19.941 19.000 -0.508 0.000 1.265 24 A HN 0.692 nan 8.150 nan 0.000 0.407 25 I N 2.270 122.738 120.570 -0.171 0.000 2.478 25 I HA 0.367 4.549 4.170 0.021 0.000 0.287 25 I C -1.412 174.735 176.117 0.049 0.000 1.042 25 I CA -0.565 60.696 61.300 -0.066 0.000 1.067 25 I CB 1.950 39.942 38.000 -0.014 0.000 1.233 25 I HN 0.454 nan 8.210 nan 0.000 0.431 26 L N 6.942 128.194 121.223 0.048 0.000 2.322 26 L HA 0.557 4.909 4.340 0.021 0.000 0.281 26 L C -0.178 176.746 176.870 0.090 0.000 1.014 26 L CA -0.297 54.558 54.840 0.025 0.000 0.815 26 L CB 1.420 43.499 42.059 0.033 0.000 1.247 26 L HN 0.418 nan 8.230 nan 0.000 0.421 27 R N 3.036 123.549 120.500 0.022 0.000 2.409 27 R HA 0.521 4.874 4.340 0.021 0.000 0.313 27 R C -1.289 175.024 176.300 0.021 0.000 0.953 27 R CA -0.696 55.468 56.100 0.107 0.000 0.849 27 R CB 1.547 31.931 30.300 0.140 0.000 1.171 27 R HN 0.390 nan 8.270 nan 0.000 0.458 28 Y N 0.537 120.857 120.300 0.033 0.000 2.618 28 Y HA 0.380 4.943 4.550 0.023 0.000 0.326 28 Y C 0.950 176.861 175.900 0.019 0.000 1.168 28 Y CA -1.298 56.815 58.100 0.020 0.000 1.269 28 Y CB 0.579 39.050 38.460 0.017 0.000 1.388 28 Y HN 0.184 nan 8.280 nan 0.000 0.528 29 R N 1.109 121.729 120.500 0.199 0.000 2.633 29 R HA 0.122 4.475 4.340 0.021 0.000 0.357 29 R C 0.990 177.343 176.300 0.089 0.000 0.923 29 R CA 1.111 57.275 56.100 0.108 0.000 1.046 29 R CB -1.003 29.344 30.300 0.079 0.000 0.924 29 R HN 1.042 nan 8.270 nan 0.000 0.413 30 G N 2.530 111.375 108.800 0.075 0.000 2.507 30 G HA2 -0.402 3.571 3.960 0.021 0.000 0.240 30 G HA3 -0.402 3.571 3.960 0.021 0.000 0.240 30 G C 0.454 175.389 174.900 0.059 0.000 1.119 30 G CA 0.373 45.503 45.100 0.051 0.000 0.664 30 G HN 0.569 nan 8.290 nan 0.000 0.516 31 R N 1.558 122.107 120.500 0.082 0.000 2.539 31 R HA 0.563 4.916 4.340 0.021 0.000 0.275 31 R C -0.299 176.104 176.300 0.172 0.000 1.077 31 R CA 0.061 56.200 56.100 0.066 0.000 1.097 31 R CB 0.508 30.766 30.300 -0.069 0.000 1.018 31 R HN 0.446 nan 8.270 nan 0.000 0.483 32 E N 2.906 123.184 120.200 0.130 0.000 2.321 32 E HA 0.275 4.638 4.350 0.021 0.000 0.278 32 E C -1.627 175.064 176.600 0.152 0.000 0.902 32 E CA -0.727 55.771 56.400 0.162 0.000 0.758 32 E CB 1.563 31.314 29.700 0.085 0.000 1.213 32 E HN 0.470 nan 8.360 nan 0.000 0.426 33 K N 1.899 122.420 120.400 0.201 0.000 2.378 33 K HA 0.484 4.817 4.320 0.021 0.000 0.252 33 K C -1.060 175.632 176.600 0.152 0.000 0.931 33 K CA -0.780 55.635 56.287 0.213 0.000 0.794 33 K CB 2.383 35.079 32.500 0.327 0.000 1.181 33 K HN 0.368 nan 8.250 nan 0.000 0.425 34 T N 2.320 116.965 114.554 0.150 0.000 2.903 34 T HA 0.804 5.166 4.350 0.021 0.000 0.299 34 T C -1.832 172.964 174.700 0.159 0.000 1.093 34 T CA -0.654 61.450 62.100 0.007 0.000 1.002 34 T CB 0.577 69.433 68.868 -0.019 0.000 1.127 34 T HN 0.510 nan 8.240 nan 0.000 0.488 35 F N -0.028 119.958 119.950 0.062 0.000 2.770 35 F HA 0.803 5.344 4.527 0.022 0.000 0.313 35 F C -0.794 174.994 175.800 -0.020 0.000 1.154 35 F CA -1.023 56.999 58.000 0.036 0.000 0.923 35 F CB 0.895 39.942 39.000 0.078 0.000 1.301 35 F HN 0.653 nan 8.300 nan 0.000 0.449 36 S N 0.620 116.384 115.700 0.105 0.000 2.587 36 S HA 0.982 5.465 4.470 0.021 0.000 0.269 36 S C -1.452 172.940 174.600 -0.346 0.000 1.154 36 S CA -0.333 57.704 58.200 -0.270 0.000 0.824 36 S CB 1.413 64.498 63.200 -0.192 0.000 1.118 36 S HN 2.267 nan 8.310 nan 0.000 0.462 37 A N 0.089 122.536 122.820 -0.622 0.000 2.589 37 A HA 0.897 5.230 4.320 0.021 0.000 0.296 37 A C -0.219 177.233 177.584 -0.220 0.000 1.062 37 A CA -0.325 51.504 52.037 -0.347 0.000 0.686 37 A CB 1.089 19.971 19.000 -0.198 0.000 1.282 37 A HN 1.836 nan 8.150 nan 0.000 0.404 38 G N -0.108 108.553 108.800 -0.232 0.000 2.420 38 G HA2 0.634 4.607 3.960 0.021 0.000 0.331 38 G HA3 0.634 4.607 3.960 0.021 0.000 0.331 38 G C -1.481 173.235 174.900 -0.307 0.000 1.168 38 G CA -0.397 44.643 45.100 -0.100 0.000 0.936 38 G HN 0.510 nan 8.290 nan 0.000 0.479 39 Y N -0.239 120.073 120.300 0.022 0.000 2.446 39 Y HA 0.354 4.917 4.550 0.021 0.000 0.345 39 Y C 1.748 177.657 175.900 0.015 0.000 0.984 39 Y CA -0.416 57.701 58.100 0.029 0.000 1.058 39 Y CB 2.436 40.920 38.460 0.040 0.000 1.220 39 Y HN 0.677 nan 8.280 nan 0.000 0.455 40 T N -1.063 113.569 114.554 0.130 0.000 2.821 40 T HA -0.045 4.318 4.350 0.021 0.000 0.267 40 T C 0.672 175.427 174.700 0.092 0.000 1.046 40 T CA 0.928 63.079 62.100 0.086 0.000 1.139 40 T CB 0.098 69.005 68.868 0.064 0.000 0.871 40 T HN 0.534 nan 8.240 nan 0.000 0.454 41 R N 0.291 120.863 120.500 0.119 0.000 2.539 41 R HA 0.511 4.864 4.340 0.021 0.000 0.295 41 R C -1.333 174.956 176.300 -0.017 0.000 1.138 41 R CA -0.179 55.977 56.100 0.093 0.000 0.936 41 R CB 1.806 32.210 30.300 0.174 0.000 1.182 41 R HN 0.296 nan 8.270 nan 0.000 0.459 42 T N 0.635 115.055 114.554 -0.223 0.000 2.637 42 T HA 0.494 4.857 4.350 0.021 0.000 0.303 42 T C -1.227 173.159 174.700 -0.523 0.000 1.288 42 T CA -0.148 61.616 62.100 -0.560 0.000 1.040 42 T CB 1.514 70.211 68.868 -0.285 0.000 1.644 42 T HN 0.604 nan 8.240 nan 0.000 0.480 43 T N -0.353 113.917 114.554 -0.474 0.000 2.916 43 T HA 0.490 4.853 4.350 0.021 0.000 0.292 43 T C 0.857 175.442 174.700 -0.190 0.000 1.064 43 T CA -0.788 61.136 62.100 -0.293 0.000 1.011 43 T CB 1.526 70.224 68.868 -0.282 0.000 1.152 43 T HN 0.463 nan 8.240 nan 0.000 0.510 44 N N 1.086 119.708 118.700 -0.130 0.000 2.069 44 N HA -0.128 4.625 4.740 0.021 0.000 0.191 44 N C 1.619 177.057 175.510 -0.120 0.000 1.031 44 N CA 1.618 54.617 53.050 -0.084 0.000 0.852 44 N CB -0.543 37.915 38.487 -0.048 0.000 1.018 44 N HN 0.677 nan 8.380 nan 0.000 0.423 45 N N 0.577 119.139 118.700 -0.229 0.000 2.104 45 N HA -0.087 4.666 4.740 0.021 0.000 0.190 45 N C 1.826 177.180 175.510 -0.259 0.000 1.024 45 N CA 0.765 53.560 53.050 -0.425 0.000 0.853 45 N CB -0.004 37.905 38.487 -0.964 0.000 1.008 45 N HN 0.226 nan 8.380 nan 0.000 0.424 46 R N 0.149 120.510 120.500 -0.232 0.000 2.096 46 R HA -0.003 4.350 4.340 0.021 0.000 0.235 46 R C 2.028 178.229 176.300 -0.166 0.000 1.127 46 R CA 1.009 56.996 56.100 -0.187 0.000 0.968 46 R CB -0.085 30.081 30.300 -0.224 0.000 0.861 46 R HN 0.262 nan 8.270 nan 0.000 0.440 47 M N 0.486 120.006 119.600 -0.132 0.000 2.175 47 M HA -0.105 4.387 4.480 0.021 0.000 0.264 47 M C 1.778 178.075 176.300 -0.004 0.000 1.063 47 M CA 1.561 56.827 55.300 -0.057 0.000 1.119 47 M CB -0.615 31.991 32.600 0.010 0.000 1.377 47 M HN 0.155 nan 8.290 nan 0.000 0.415 48 E N 0.043 120.250 120.200 0.011 0.000 2.077 48 E HA -0.213 4.150 4.350 0.021 0.000 0.193 48 E C 1.962 178.585 176.600 0.039 0.000 0.989 48 E CA 0.977 57.418 56.400 0.068 0.000 0.800 48 E CB -0.192 29.581 29.700 0.121 0.000 0.746 48 E HN 0.211 nan 8.360 nan 0.000 0.452 49 L N 1.386 122.601 121.223 -0.014 0.000 2.044 49 L HA -0.149 4.204 4.340 0.021 0.000 0.205 49 L C 2.354 179.146 176.870 -0.131 0.000 1.075 49 L CA 1.851 56.627 54.840 -0.108 0.000 0.747 49 L CB -0.600 41.299 42.059 -0.267 0.000 0.903 49 L HN -0.162 nan 8.230 nan 0.000 0.435 50 K N -0.338 119.957 120.400 -0.176 0.000 2.103 50 K HA -0.094 4.238 4.320 0.021 0.000 0.207 50 K C 2.188 178.550 176.600 -0.398 0.000 1.048 50 K CA 1.198 57.321 56.287 -0.274 0.000 0.930 50 K CB -0.916 31.390 32.500 -0.324 0.000 0.716 50 K HN 0.651 nan 8.250 nan 0.000 0.444 51 A N 0.435 123.092 122.820 -0.272 0.000 1.902 51 A HA 0.058 4.391 4.320 0.021 0.000 0.217 51 A C 2.559 180.079 177.584 -0.106 0.000 1.181 51 A CA 2.159 54.069 52.037 -0.211 0.000 0.623 51 A CB -1.179 17.859 19.000 0.062 0.000 0.818 51 A HN 0.711 nan 8.150 nan 0.000 0.443 52 A N -0.175 122.628 122.820 -0.028 0.000 1.898 52 A HA -0.028 4.305 4.320 0.021 0.000 0.216 52 A C 2.124 179.718 177.584 0.018 0.000 1.181 52 A CA 1.410 53.470 52.037 0.038 0.000 0.620 52 A CB -0.597 18.486 19.000 0.139 0.000 0.819 52 A HN 0.493 nan 8.150 nan 0.000 0.442 53 I N -0.241 120.316 120.570 -0.020 0.000 2.127 53 I HA -0.245 3.937 4.170 0.021 0.000 0.241 53 I C 2.473 178.589 176.117 -0.001 0.000 1.075 53 I CA 1.486 62.782 61.300 -0.006 0.000 1.334 53 I CB -0.395 37.577 38.000 -0.047 0.000 1.040 53 I HN 0.271 nan 8.210 nan 0.000 0.405 54 E N 0.930 121.090 120.200 -0.067 0.000 2.106 54 E HA -0.140 4.223 4.350 0.021 0.000 0.192 54 E C 2.256 179.025 176.600 0.282 0.000 0.984 54 E CA 1.314 57.751 56.400 0.061 0.000 0.806 54 E CB -0.639 29.051 29.700 -0.016 0.000 0.750 54 E HN 0.580 nan 8.360 nan 0.000 0.458 55 G N 1.300 110.221 108.800 0.201 0.000 2.446 55 G HA2 -0.230 3.742 3.960 0.021 0.000 0.217 55 G HA3 -0.230 3.742 3.960 0.021 0.000 0.217 55 G C 1.747 176.726 174.900 0.132 0.000 1.168 55 G CA 0.625 45.844 45.100 0.199 0.000 0.771 55 G HN 0.192 nan 8.290 nan 0.000 0.551 56 L N -0.166 121.087 121.223 0.049 0.000 2.093 56 L HA 0.014 4.367 4.340 0.021 0.000 0.208 56 L C 2.855 179.768 176.870 0.072 0.000 1.085 56 L CA 1.024 55.863 54.840 -0.001 0.000 0.755 56 L CB -0.200 41.867 42.059 0.012 0.000 0.904 56 L HN 0.152 nan 8.230 nan 0.000 0.435 57 K N 0.053 120.514 120.400 0.101 0.000 2.280 57 K HA -0.084 4.249 4.320 0.021 0.000 0.202 57 K C 2.011 178.666 176.600 0.092 0.000 1.047 57 K CA 1.002 57.346 56.287 0.096 0.000 0.942 57 K CB -0.153 32.383 32.500 0.061 0.000 0.739 57 K HN 0.276 nan 8.250 nan 0.000 0.457 58 A N 1.044 123.940 122.820 0.126 0.000 2.168 58 A HA 0.012 4.345 4.320 0.021 0.000 0.215 58 A C 0.770 178.448 177.584 0.156 0.000 1.152 58 A CA 0.342 52.457 52.037 0.130 0.000 0.716 58 A CB -0.291 18.880 19.000 0.286 0.000 0.794 58 A HN 0.132 nan 8.150 nan 0.000 0.465 59 L N 0.466 121.768 121.223 0.132 0.000 2.410 59 L HA 0.117 4.470 4.340 0.021 0.000 0.273 59 L C 1.024 178.000 176.870 0.175 0.000 1.144 59 L CA -0.625 54.301 54.840 0.143 0.000 0.863 59 L CB 0.702 42.748 42.059 -0.022 0.000 1.140 59 L HN 0.108 nan 8.230 nan 0.000 0.463 60 K N 2.530 123.030 120.400 0.166 0.000 2.361 60 K HA 0.082 4.415 4.320 0.021 0.000 0.196 60 K C 0.217 176.888 176.600 0.118 0.000 1.039 60 K CA 0.486 56.844 56.287 0.118 0.000 1.001 60 K CB 0.262 32.809 32.500 0.078 0.000 0.795 60 K HN 0.746 nan 8.250 nan 0.000 0.495 61 E N 0.087 120.384 120.200 0.162 0.000 2.429 61 E HA 0.417 4.780 4.350 0.021 0.000 0.276 61 E C -2.975 173.752 176.600 0.212 0.000 0.953 61 E CA -2.554 53.927 56.400 0.136 0.000 0.787 61 E CB 1.099 30.856 29.700 0.095 0.000 1.307 61 E HN -0.307 nan 8.360 nan 0.000 0.458 62 P HA 0.167 nan 4.420 nan 0.000 0.264 62 P C -1.194 176.245 177.300 0.233 0.000 1.183 62 P CA 0.379 63.561 63.100 0.138 0.000 0.763 62 P CB 0.670 32.379 31.700 0.015 0.000 0.807 63 A N 2.421 125.473 122.820 0.387 0.000 2.593 63 A HA 0.502 4.835 4.320 0.021 0.000 0.290 63 A C -1.141 176.482 177.584 0.065 0.000 1.126 63 A CA -0.690 51.429 52.037 0.137 0.000 0.695 63 A CB 1.245 20.250 19.000 0.009 0.000 1.290 63 A HN 0.480 nan 8.150 nan 0.000 0.414 64 E N 0.444 120.636 120.200 -0.014 0.000 2.115 64 E HA 0.494 4.856 4.350 0.021 0.000 0.282 64 E C -1.228 175.296 176.600 -0.125 0.000 0.987 64 E CA -0.408 55.961 56.400 -0.051 0.000 0.797 64 E CB 1.708 31.386 29.700 -0.036 0.000 1.086 64 E HN 0.338 nan 8.360 nan 0.000 0.397 65 V N 3.615 123.419 119.914 -0.183 0.000 2.495 65 V HA 0.231 4.364 4.120 0.021 0.000 0.298 65 V C -0.322 175.583 176.094 -0.315 0.000 1.031 65 V CA -0.838 61.296 62.300 -0.277 0.000 0.871 65 V CB 1.897 33.501 31.823 -0.365 0.000 0.988 65 V HN 0.651 nan 8.190 nan 0.000 0.432 66 D N 4.493 124.703 120.400 -0.316 0.000 2.414 66 D HA 0.407 5.060 4.640 0.021 0.000 0.232 66 D C -0.802 175.165 176.300 -0.556 0.000 1.070 66 D CA -0.142 53.635 54.000 -0.372 0.000 0.839 66 D CB 2.683 43.328 40.800 -0.258 0.000 1.079 66 D HN 0.354 nan 8.370 nan 0.000 0.521 67 L N 3.670 124.506 121.223 -0.645 0.000 2.305 67 L HA 0.334 4.687 4.340 0.021 0.000 0.284 67 L C -1.354 175.173 176.870 -0.570 0.000 1.013 67 L CA -0.725 53.772 54.840 -0.572 0.000 0.819 67 L CB 0.626 42.351 42.059 -0.557 0.000 1.227 67 L HN 0.239 nan 8.230 nan 0.000 0.417 68 Y N 3.382 123.418 120.300 -0.440 0.000 2.353 68 Y HA 0.581 5.137 4.550 0.010 0.000 0.340 68 Y C 0.440 176.286 175.900 -0.090 0.000 0.972 68 Y CA -0.464 57.465 58.100 -0.286 0.000 1.157 68 Y CB 1.866 40.041 38.460 -0.475 0.000 1.157 68 Y HN 0.471 nan 8.280 nan 0.000 0.495 69 T N 0.866 115.503 114.554 0.137 0.000 2.889 69 T HA 0.271 4.634 4.350 0.021 0.000 0.315 69 T C -0.490 174.399 174.700 0.315 0.000 1.291 69 T CA -0.816 61.411 62.100 0.212 0.000 1.028 69 T CB 1.031 70.028 68.868 0.215 0.000 1.235 69 T HN 0.662 nan 8.240 nan 0.000 0.491 70 D N 1.184 121.768 120.400 0.307 0.000 2.368 70 D HA 0.203 4.856 4.640 0.021 0.000 0.218 70 D C 0.698 177.170 176.300 0.287 0.000 1.112 70 D CA -0.220 53.973 54.000 0.323 0.000 0.834 70 D CB 0.125 41.111 40.800 0.310 0.000 0.953 70 D HN 0.331 nan 8.370 nan 0.000 0.505 71 S N 0.178 116.052 115.700 0.289 0.000 2.629 71 S HA -0.112 4.370 4.470 0.021 0.000 0.302 71 S C 0.995 175.683 174.600 0.146 0.000 1.244 71 S CA -0.229 58.111 58.200 0.233 0.000 1.098 71 S CB 0.145 63.487 63.200 0.236 0.000 0.858 71 S HN 0.463 nan 8.310 nan 0.000 0.502 72 H N 4.891 124.008 119.070 0.079 0.000 2.462 72 H HA -0.022 4.546 4.556 0.020 0.000 0.292 72 H C 1.376 176.714 175.328 0.017 0.000 1.049 72 H CA 1.863 57.911 56.048 -0.001 0.000 1.334 72 H CB -0.228 29.560 29.762 0.045 0.000 1.404 72 H HN 0.852 nan 8.280 nan 0.000 0.544 73 Y N 0.607 120.878 120.300 -0.049 0.000 2.114 73 Y HA -0.153 4.409 4.550 0.021 0.000 0.284 73 Y C 2.087 177.961 175.900 -0.044 0.000 1.143 73 Y CA 1.726 59.837 58.100 0.018 0.000 1.135 73 Y CB -0.548 38.007 38.460 0.158 0.000 0.980 73 Y HN 0.256 nan 8.280 nan 0.000 0.499 74 L N 0.035 121.265 121.223 0.012 0.000 2.093 74 L HA -0.199 4.154 4.340 0.021 0.000 0.208 74 L C 2.598 179.160 176.870 -0.515 0.000 1.085 74 L CA 1.648 56.481 54.840 -0.011 0.000 0.755 74 L CB -0.523 41.629 42.059 0.155 0.000 0.904 74 L HN 0.133 nan 8.230 nan 0.000 0.435 75 K N 0.622 120.371 120.400 -1.084 0.000 2.032 75 K HA -0.252 4.081 4.320 0.021 0.000 0.209 75 K C 2.214 178.198 176.600 -1.027 0.000 1.048 75 K CA 1.624 56.870 56.287 -1.736 0.000 0.927 75 K CB 0.027 31.760 32.500 -1.278 0.000 0.712 75 K HN 0.085 nan 8.250 nan 0.000 0.441 76 K N -0.175 119.634 120.400 -0.985 0.000 2.057 76 K HA -0.101 4.232 4.320 0.021 0.000 0.207 76 K C 2.060 177.652 176.600 -1.679 0.000 1.049 76 K CA 1.191 56.812 56.287 -1.111 0.000 0.931 76 K CB -0.150 31.722 32.500 -1.046 0.000 0.714 76 K HN 0.267 nan 8.250 nan 0.000 0.440 77 A N 0.245 122.049 122.820 -1.694 0.000 1.908 77 A HA -0.153 4.180 4.320 0.021 0.000 0.218 77 A C 1.890 178.719 177.584 -1.259 0.000 1.181 77 A CA 1.428 52.420 52.037 -1.741 0.000 0.627 77 A CB -0.665 17.655 19.000 -1.132 0.000 0.818 77 A HN 0.295 nan 8.150 nan 0.000 0.445 78 F N 0.346 119.876 119.950 -0.699 0.000 2.416 78 F HA -0.030 4.511 4.527 0.023 0.000 0.296 78 F C 2.692 178.297 175.800 -0.325 0.000 1.099 78 F CA 1.528 59.290 58.000 -0.397 0.000 1.427 78 F CB -0.256 38.621 39.000 -0.205 0.000 1.079 78 F HN 0.318 nan 8.300 nan 0.000 0.536 79 T N -3.127 111.259 114.554 -0.280 0.000 3.113 79 T HA 0.017 4.379 4.350 0.021 0.000 0.256 79 T C 1.183 175.736 174.700 -0.245 0.000 1.131 79 T CA 0.849 62.831 62.100 -0.197 0.000 1.074 79 T CB -0.167 68.579 68.868 -0.202 0.000 0.944 79 T HN 0.311 nan 8.240 nan 0.000 0.516 80 E N 0.237 120.190 120.200 -0.411 0.000 2.601 80 E HA 0.370 4.733 4.350 0.021 0.000 0.219 80 E C 1.068 177.509 176.600 -0.265 0.000 0.964 80 E CA -0.122 56.101 56.400 -0.295 0.000 1.050 80 E CB 0.632 30.188 29.700 -0.240 0.000 1.068 80 E HN 0.492 nan 8.360 nan 0.000 0.496 81 G N 1.611 110.177 108.800 -0.390 0.000 2.305 81 G HA2 -0.236 3.737 3.960 0.021 0.000 0.287 81 G HA3 -0.236 3.737 3.960 0.021 0.000 0.287 81 G C 0.336 174.982 174.900 -0.422 0.000 1.036 81 G CA 0.391 45.271 45.100 -0.366 0.000 0.887 81 G HN 0.254 nan 8.290 nan 0.000 0.505 82 W N -0.380 120.373 121.300 -0.912 0.000 2.350 82 W HA -0.013 4.662 4.660 0.025 0.000 0.289 82 W C 2.517 178.155 176.519 -1.468 0.000 1.215 82 W CA 1.093 57.587 57.345 -1.419 0.000 1.236 82 W CB -0.975 27.288 29.460 -1.996 0.000 1.130 82 W HN 0.460 nan 8.180 nan 0.000 0.541 83 L N -0.113 120.612 121.223 -0.831 0.000 2.012 83 L HA -0.230 4.122 4.340 0.021 0.000 0.210 83 L C 2.566 179.198 176.870 -0.396 0.000 1.073 83 L CA 1.461 56.001 54.840 -0.500 0.000 0.748 83 L CB -0.831 41.034 42.059 -0.324 0.000 0.891 83 L HN -0.112 nan 8.230 nan 0.000 0.431 84 E N 0.069 120.068 120.200 -0.335 0.000 2.107 84 E HA -0.114 4.248 4.350 0.021 0.000 0.191 84 E C 2.169 178.591 176.600 -0.297 0.000 0.982 84 E CA 1.167 57.424 56.400 -0.238 0.000 0.809 84 E CB -0.275 29.325 29.700 -0.168 0.000 0.756 84 E HN 0.510 nan 8.360 nan 0.000 0.459 85 G N 0.525 109.085 108.800 -0.400 0.000 2.418 85 G HA2 -0.223 3.750 3.960 0.021 0.000 0.217 85 G HA3 -0.223 3.750 3.960 0.021 0.000 0.217 85 G C 1.261 175.922 174.900 -0.399 0.000 1.158 85 G CA 0.499 45.359 45.100 -0.400 0.000 0.771 85 G HN 0.207 nan 8.290 nan 0.000 0.545 86 W N 1.922 122.846 121.300 -0.627 0.000 2.378 86 W HA -0.053 4.620 4.660 0.022 0.000 0.313 86 W C 2.922 178.833 176.519 -1.014 0.000 1.197 86 W CA 1.323 58.117 57.345 -0.919 0.000 1.304 86 W CB -0.819 27.742 29.460 -1.499 0.000 1.148 86 W HN 0.367 nan 8.180 nan 0.000 0.494 87 R N 0.704 120.752 120.500 -0.752 0.000 2.091 87 R HA -0.165 4.187 4.340 0.021 0.000 0.238 87 R C 1.820 178.026 176.300 -0.155 0.000 1.136 87 R CA 1.687 57.563 56.100 -0.373 0.000 0.959 87 R CB -1.100 29.167 30.300 -0.055 0.000 0.856 87 R HN -0.150 nan 8.270 nan 0.000 0.437 88 K N 0.682 120.984 120.400 -0.163 0.000 2.103 88 K HA -0.021 4.312 4.320 0.021 0.000 0.207 88 K C 1.627 178.182 176.600 -0.075 0.000 1.048 88 K CA 1.532 57.761 56.287 -0.097 0.000 0.930 88 K CB 0.055 32.489 32.500 -0.111 0.000 0.716 88 K HN 0.272 nan 8.250 nan 0.000 0.444 89 R N -0.698 119.742 120.500 -0.100 0.000 2.426 89 R HA 0.186 4.539 4.340 0.021 0.000 0.263 89 R C 0.358 176.652 176.300 -0.010 0.000 0.961 89 R CA 0.477 56.545 56.100 -0.053 0.000 1.086 89 R CB 0.409 30.677 30.300 -0.054 0.000 1.186 89 R HN 0.271 nan 8.270 nan 0.000 0.537 90 G N 1.195 110.003 108.800 0.013 0.000 2.221 90 G HA2 -0.266 3.707 3.960 0.021 0.000 0.265 90 G HA3 -0.266 3.707 3.960 0.021 0.000 0.265 90 G C -0.320 174.726 174.900 0.243 0.000 1.041 90 G CA 0.133 45.315 45.100 0.136 0.000 0.807 90 G HN 0.573 nan 8.290 nan 0.000 0.502 91 W N -1.995 119.311 121.300 0.009 0.000 5.770 91 W HA -0.200 4.472 4.660 0.021 0.000 0.389 91 W C 0.941 177.383 176.519 -0.129 0.000 1.469 91 W CA 1.006 58.302 57.345 -0.082 0.000 0.975 91 W CB -1.498 27.900 29.460 -0.104 0.000 2.622 91 W HN 0.643 nan 8.180 nan 0.000 1.500 92 R N -0.098 120.434 120.500 0.052 0.000 2.711 92 R HA 0.541 4.893 4.340 0.021 0.000 0.284 92 R C 0.943 177.238 176.300 -0.008 0.000 0.968 92 R CA -0.198 55.913 56.100 0.017 0.000 0.924 92 R CB 1.424 31.738 30.300 0.023 0.000 1.162 92 R HN 0.018 nan 8.270 nan 0.000 0.465 93 T N -1.176 113.366 114.554 -0.021 0.000 2.698 93 T HA 0.154 4.517 4.350 0.021 0.000 0.295 93 T C 1.439 176.128 174.700 -0.018 0.000 1.007 93 T CA -0.123 61.966 62.100 -0.018 0.000 0.980 93 T CB 0.952 69.807 68.868 -0.022 0.000 1.036 93 T HN 0.629 nan 8.240 nan 0.000 0.526 94 A N -0.575 122.229 122.820 -0.028 0.000 2.125 94 A HA -0.053 4.280 4.320 0.021 0.000 0.219 94 A C 2.139 179.710 177.584 -0.022 0.000 1.156 94 A CA 1.720 53.738 52.037 -0.032 0.000 0.671 94 A CB -1.014 17.961 19.000 -0.042 0.000 0.794 94 A HN 1.000 nan 8.150 nan 0.000 0.459 95 E N -1.556 118.634 120.200 -0.017 0.000 2.442 95 E HA 0.234 4.597 4.350 0.021 0.000 0.195 95 E C 1.143 177.738 176.600 -0.009 0.000 1.030 95 E CA 0.610 57.003 56.400 -0.012 0.000 0.869 95 E CB -0.081 29.613 29.700 -0.009 0.000 0.857 95 E HN 0.662 nan 8.360 nan 0.000 0.505 96 G N 1.632 110.427 108.800 -0.009 0.000 2.176 96 G HA2 -0.228 3.745 3.960 0.021 0.000 0.232 96 G HA3 -0.228 3.745 3.960 0.021 0.000 0.232 96 G C 0.176 175.075 174.900 -0.002 0.000 0.986 96 G CA 0.286 45.384 45.100 -0.004 0.000 0.643 96 G HN 0.218 nan 8.290 nan 0.000 0.522 97 K N 1.488 121.884 120.400 -0.006 0.000 2.087 97 K HA 0.505 4.837 4.320 0.021 0.000 0.255 97 K C -2.373 174.222 176.600 -0.009 0.000 0.988 97 K CA -1.762 54.521 56.287 -0.006 0.000 0.915 97 K CB 1.642 34.137 32.500 -0.008 0.000 1.043 97 K HN 0.102 nan 8.250 nan 0.000 0.457 98 P HA 0.013 nan 4.420 nan 0.000 0.271 98 P C -0.186 177.092 177.300 -0.036 0.000 1.216 98 P CA -0.313 62.782 63.100 -0.009 0.000 0.771 98 P CB 0.669 32.361 31.700 -0.013 0.000 0.864 99 V N 4.575 124.444 119.914 -0.075 0.000 2.599 99 V HA -0.076 4.057 4.120 0.021 0.000 0.300 99 V C 1.439 177.480 176.094 -0.088 0.000 1.034 99 V CA 0.164 62.346 62.300 -0.198 0.000 1.115 99 V CB -0.500 30.977 31.823 -0.578 0.000 0.934 99 V HN 0.637 nan 8.190 nan 0.000 0.485 100 K N 4.907 125.298 120.400 -0.016 0.000 2.295 100 K HA 0.160 4.492 4.320 0.021 0.000 0.270 100 K C 0.479 177.188 176.600 0.181 0.000 1.011 100 K CA -0.231 56.105 56.287 0.082 0.000 0.953 100 K CB 0.163 32.739 32.500 0.126 0.000 0.956 100 K HN 0.637 nan 8.250 nan 0.000 0.477 101 N N 0.766 119.554 118.700 0.146 0.000 2.741 101 N HA -0.223 4.530 4.740 0.021 0.000 0.251 101 N C 0.677 176.280 175.510 0.155 0.000 1.112 101 N CA 1.287 54.418 53.050 0.136 0.000 0.750 101 N CB -1.046 37.539 38.487 0.163 0.000 1.119 101 N HN 0.855 nan 8.380 nan 0.000 0.561 102 R N 1.369 121.922 120.500 0.087 0.000 2.127 102 R HA -0.174 4.179 4.340 0.021 0.000 0.238 102 R C 1.717 177.940 176.300 -0.129 0.000 1.134 102 R CA 2.191 58.239 56.100 -0.087 0.000 0.975 102 R CB -0.059 30.024 30.300 -0.361 0.000 0.865 102 R HN 0.422 nan 8.270 nan 0.000 0.447 103 D N 0.561 120.909 120.400 -0.087 0.000 2.104 103 D HA -0.240 4.412 4.640 0.021 0.000 0.194 103 D C 1.961 178.231 176.300 -0.050 0.000 0.994 103 D CA 1.346 55.300 54.000 -0.077 0.000 0.830 103 D CB -0.537 40.233 40.800 -0.050 0.000 0.959 103 D HN 0.374 nan 8.370 nan 0.000 0.452 104 L N -1.398 119.787 121.223 -0.063 0.000 2.156 104 L HA -0.001 4.352 4.340 0.021 0.000 0.208 104 L C 2.681 179.511 176.870 -0.066 0.000 1.095 104 L CA 0.688 55.462 54.840 -0.110 0.000 0.770 104 L CB -0.476 41.460 42.059 -0.205 0.000 0.914 104 L HN 0.063 nan 8.230 nan 0.000 0.439 105 W N 0.696 122.039 121.300 0.073 0.000 2.388 105 W HA -0.188 4.483 4.660 0.019 0.000 0.294 105 W C 2.605 179.201 176.519 0.128 0.000 1.212 105 W CA 0.976 58.421 57.345 0.166 0.000 1.271 105 W CB -0.008 29.633 29.460 0.301 0.000 1.126 105 W HN 0.169 nan 8.180 nan 0.000 0.535 106 E N 0.462 120.775 120.200 0.189 0.000 2.051 106 E HA -0.222 4.141 4.350 0.021 0.000 0.192 106 E C 2.293 178.963 176.600 0.116 0.000 0.991 106 E CA 1.546 57.999 56.400 0.088 0.000 0.799 106 E CB -0.296 29.353 29.700 -0.084 0.000 0.748 106 E HN 0.149 nan 8.360 nan 0.000 0.449 107 A N 0.897 123.763 122.820 0.076 0.000 1.940 107 A HA -0.180 4.152 4.320 0.021 0.000 0.219 107 A C 2.129 179.781 177.584 0.114 0.000 1.176 107 A CA 1.366 53.443 52.037 0.066 0.000 0.631 107 A CB -0.656 18.358 19.000 0.022 0.000 0.814 107 A HN 0.394 nan 8.150 nan 0.000 0.446 108 L N -0.254 121.068 121.223 0.165 0.000 2.017 108 L HA -0.087 4.266 4.340 0.021 0.000 0.208 108 L C 2.284 179.326 176.870 0.286 0.000 1.073 108 L CA 1.655 56.636 54.840 0.234 0.000 0.745 108 L CB -0.521 41.734 42.059 0.326 0.000 0.894 108 L HN 0.401 nan 8.230 nan 0.000 0.432 109 L N -1.020 120.395 121.223 0.321 0.000 2.042 109 L HA -0.258 4.094 4.340 0.021 0.000 0.210 109 L C 2.570 179.559 176.870 0.198 0.000 1.076 109 L CA 1.672 56.688 54.840 0.294 0.000 0.749 109 L CB -0.601 41.637 42.059 0.299 0.000 0.893 109 L HN 0.411 nan 8.230 nan 0.000 0.432 110 L N -0.305 121.012 121.223 0.156 0.000 2.027 110 L HA -0.171 4.182 4.340 0.021 0.000 0.206 110 L C 2.695 179.626 176.870 0.101 0.000 1.074 110 L CA 1.498 56.401 54.840 0.105 0.000 0.745 110 L CB -0.274 41.833 42.059 0.079 0.000 0.898 110 L HN 0.200 nan 8.230 nan 0.000 0.433 111 A N -0.186 122.708 122.820 0.124 0.000 1.972 111 A HA -0.204 4.129 4.320 0.021 0.000 0.219 111 A C 2.146 179.844 177.584 0.190 0.000 1.169 111 A CA 1.947 54.067 52.037 0.138 0.000 0.635 111 A CB -0.471 18.603 19.000 0.124 0.000 0.810 111 A HN 0.587 nan 8.150 nan 0.000 0.446 112 M N -1.012 118.697 119.600 0.183 0.000 2.334 112 M HA 0.057 4.550 4.480 0.021 0.000 0.266 112 M C 2.469 178.841 176.300 0.121 0.000 1.082 112 M CA 0.806 56.216 55.300 0.182 0.000 1.141 112 M CB -0.311 32.401 32.600 0.188 0.000 1.380 112 M HN 0.417 nan 8.290 nan 0.000 0.440 113 A N 1.603 124.471 122.820 0.080 0.000 1.915 113 A HA -0.167 4.166 4.320 0.021 0.000 0.220 113 A C -0.234 177.304 177.584 -0.076 0.000 1.198 113 A CA 1.917 53.968 52.037 0.022 0.000 0.647 113 A CB -2.161 16.858 19.000 0.032 0.000 0.825 113 A HN 0.371 nan 8.150 nan 0.000 0.456 114 P HA 0.017 nan 4.420 nan 0.000 0.229 114 P C 0.241 177.268 177.300 -0.455 0.000 1.160 114 P CA 0.814 63.680 63.100 -0.390 0.000 0.777 114 P CB 0.014 31.375 31.700 -0.564 0.000 0.814 115 H N -0.605 118.458 119.070 -0.012 0.000 2.693 115 H HA 0.428 4.997 4.556 0.021 0.000 0.348 115 H C 0.416 175.713 175.328 -0.052 0.000 1.222 115 H CA -0.723 55.302 56.048 -0.038 0.000 1.270 115 H CB 1.195 30.918 29.762 -0.066 0.000 1.798 115 H HN -0.177 nan 8.280 nan 0.000 0.592 116 R N 1.294 121.838 120.500 0.073 0.000 2.247 116 R HA 0.372 4.725 4.340 0.021 0.000 0.329 116 R C -0.924 175.323 176.300 -0.089 0.000 1.014 116 R CA -0.540 55.552 56.100 -0.013 0.000 0.907 116 R CB 0.945 31.232 30.300 -0.021 0.000 1.146 116 R HN 0.164 nan 8.270 nan 0.000 0.499 117 V N 4.070 123.897 119.914 -0.145 0.000 2.427 117 V HA 0.416 4.549 4.120 0.021 0.000 0.286 117 V C 0.376 176.214 176.094 -0.427 0.000 1.034 117 V CA -0.721 61.371 62.300 -0.347 0.000 0.893 117 V CB 1.666 33.209 31.823 -0.467 0.000 0.982 117 V HN 0.610 nan 8.190 nan 0.000 0.452 118 R N 3.890 124.077 120.500 -0.523 0.000 2.409 118 R HA 0.521 4.874 4.340 0.021 0.000 0.313 118 R C -1.363 174.505 176.300 -0.720 0.000 0.953 118 R CA -0.375 55.424 56.100 -0.501 0.000 0.849 118 R CB 1.690 31.772 30.300 -0.363 0.000 1.171 118 R HN 0.541 nan 8.270 nan 0.000 0.458 119 F N 2.247 121.813 119.950 -0.639 0.000 2.384 119 F HA 0.264 4.802 4.527 0.019 0.000 0.338 119 F C 1.049 176.225 175.800 -1.040 0.000 1.103 119 F CA -0.066 57.403 58.000 -0.885 0.000 1.157 119 F CB 0.965 39.257 39.000 -1.181 0.000 1.167 119 F HN 0.250 nan 8.300 nan 0.000 0.529 120 H N 4.264 122.884 119.070 -0.751 0.000 2.887 120 H HA 0.212 4.774 4.556 0.011 0.000 0.300 120 H C -1.137 173.947 175.328 -0.406 0.000 1.038 120 H CA -0.580 55.152 56.048 -0.527 0.000 1.352 120 H CB 0.828 30.213 29.762 -0.628 0.000 1.473 120 H HN 0.493 nan 8.280 nan 0.000 0.503 121 F N 3.573 123.587 119.950 0.107 0.000 2.462 121 F HA 0.067 4.608 4.527 0.023 0.000 0.354 121 F C 1.181 177.082 175.800 0.168 0.000 1.192 121 F CA -0.934 57.135 58.000 0.115 0.000 1.173 121 F CB 0.407 39.434 39.000 0.045 0.000 1.402 121 F HN 0.269 nan 8.300 nan 0.000 0.595 122 V N 0.917 121.040 119.914 0.349 0.000 2.843 122 V HA 0.134 4.267 4.120 0.021 0.000 0.305 122 V C 0.618 176.881 176.094 0.282 0.000 1.065 122 V CA -0.627 61.878 62.300 0.340 0.000 1.116 122 V CB 1.069 33.134 31.823 0.403 0.000 0.968 122 V HN 0.611 nan 8.190 nan 0.000 0.487 123 K N 2.864 123.400 120.400 0.227 0.000 2.387 123 K HA 0.540 4.873 4.320 0.021 0.000 0.198 123 K C 0.444 177.123 176.600 0.131 0.000 1.022 123 K CA 0.722 57.106 56.287 0.162 0.000 1.128 123 K CB 0.426 33.001 32.500 0.124 0.000 0.853 123 K HN 1.212 nan 8.250 nan 0.000 0.523 124 G N -1.632 107.277 108.800 0.181 0.000 2.349 124 G HA2 0.090 4.062 3.960 0.021 0.000 0.294 124 G HA3 0.090 4.062 3.960 0.021 0.000 0.294 124 G C -0.887 174.196 174.900 0.305 0.000 1.380 124 G CA -0.799 44.381 45.100 0.133 0.000 0.811 124 G HN 0.253 nan 8.290 nan 0.000 0.519 125 H N -0.281 118.840 119.070 0.086 0.000 2.551 125 H HA 0.455 5.023 4.556 0.019 0.000 0.271 125 H C 1.595 176.955 175.328 0.054 0.000 0.984 125 H CA 0.163 56.259 56.048 0.081 0.000 1.164 125 H CB 0.885 30.680 29.762 0.054 0.000 1.437 125 H HN 0.609 nan 8.280 nan 0.000 0.550 126 A N 0.449 123.357 122.820 0.146 0.000 2.351 126 A HA 0.424 4.756 4.320 0.021 0.000 0.257 126 A C 1.487 179.077 177.584 0.010 0.000 1.087 126 A CA 0.422 52.494 52.037 0.060 0.000 0.798 126 A CB -0.237 18.781 19.000 0.030 0.000 1.033 126 A HN 0.502 nan 8.150 nan 0.000 0.488 127 G N 0.152 108.928 108.800 -0.040 0.000 2.166 127 G HA2 -0.259 3.713 3.960 0.021 0.000 0.260 127 G HA3 -0.259 3.713 3.960 0.021 0.000 0.260 127 G C 0.109 174.874 174.900 -0.224 0.000 0.986 127 G CA 1.177 46.198 45.100 -0.132 0.000 0.683 127 G HN 1.335 nan 8.290 nan 0.000 0.527 128 H N -1.255 117.773 119.070 -0.070 0.000 2.733 128 H HA 0.239 4.809 4.556 0.022 0.000 0.230 128 H C -1.822 173.379 175.328 -0.212 0.000 1.402 128 H CA -1.204 54.751 56.048 -0.155 0.000 1.464 128 H CB 1.360 31.081 29.762 -0.069 0.000 1.877 128 H HN 0.154 nan 8.280 nan 0.000 0.593 129 P HA -0.230 nan 4.420 nan 0.000 0.217 129 P C 1.124 178.264 177.300 -0.266 0.000 1.151 129 P CA 1.348 64.355 63.100 -0.156 0.000 0.849 129 P CB 0.437 32.045 31.700 -0.153 0.000 0.787 130 E N -0.781 119.117 120.200 -0.503 0.000 2.118 130 E HA -0.184 4.178 4.350 0.021 0.000 0.195 130 E C 1.685 178.034 176.600 -0.417 0.000 0.992 130 E CA 1.324 57.319 56.400 -0.676 0.000 0.804 130 E CB -0.986 27.707 29.700 -1.678 0.000 0.741 130 E HN 0.414 nan 8.360 nan 0.000 0.458 131 N N 0.155 118.665 118.700 -0.316 0.000 2.244 131 N HA -0.141 4.612 4.740 0.021 0.000 0.183 131 N C 1.679 176.934 175.510 -0.424 0.000 1.016 131 N CA 0.930 53.834 53.050 -0.242 0.000 0.866 131 N CB 0.036 38.433 38.487 -0.150 0.000 0.980 131 N HN 0.188 nan 8.380 nan 0.000 0.430 132 E N 0.927 120.949 120.200 -0.297 0.000 2.072 132 E HA -0.125 4.238 4.350 0.021 0.000 0.191 132 E C 1.873 178.396 176.600 -0.129 0.000 0.985 132 E CA 0.858 57.153 56.400 -0.175 0.000 0.801 132 E CB 0.186 29.870 29.700 -0.027 0.000 0.750 132 E HN 0.222 nan 8.360 nan 0.000 0.452 133 R N -0.082 120.332 120.500 -0.144 0.000 2.075 133 R HA -0.051 4.302 4.340 0.021 0.000 0.232 133 R C 2.274 178.515 176.300 -0.099 0.000 1.126 133 R CA 1.271 57.303 56.100 -0.112 0.000 0.963 133 R CB -0.227 29.992 30.300 -0.135 0.000 0.858 133 R HN 0.170 nan 8.270 nan 0.000 0.435 134 A N 0.624 123.374 122.820 -0.117 0.000 1.930 134 A HA -0.212 4.121 4.320 0.021 0.000 0.217 134 A C 1.768 179.326 177.584 -0.043 0.000 1.175 134 A CA 1.878 53.873 52.037 -0.070 0.000 0.627 134 A CB -0.495 18.482 19.000 -0.038 0.000 0.815 134 A HN 0.354 nan 8.150 nan 0.000 0.443 135 D N -0.468 119.888 120.400 -0.073 0.000 2.117 135 D HA -0.147 4.506 4.640 0.021 0.000 0.198 135 D C 1.842 178.154 176.300 0.019 0.000 0.982 135 D CA 1.628 55.628 54.000 0.000 0.000 0.828 135 D CB -0.179 40.644 40.800 0.037 0.000 0.967 135 D HN 0.589 nan 8.370 nan 0.000 0.464 136 E N -0.358 119.840 120.200 -0.003 0.000 2.077 136 E HA -0.144 4.219 4.350 0.021 0.000 0.193 136 E C 2.331 178.925 176.600 -0.010 0.000 0.989 136 E CA 0.731 57.130 56.400 -0.000 0.000 0.800 136 E CB -0.079 29.614 29.700 -0.013 0.000 0.746 136 E HN 0.357 nan 8.360 nan 0.000 0.452 137 L N 0.380 121.587 121.223 -0.026 0.000 2.017 137 L HA -0.208 4.144 4.340 0.021 0.000 0.208 137 L C 2.586 179.436 176.870 -0.033 0.000 1.073 137 L CA 1.081 55.898 54.840 -0.038 0.000 0.745 137 L CB -0.505 41.519 42.059 -0.059 0.000 0.894 137 L HN 0.174 nan 8.230 nan 0.000 0.432 138 A N 0.124 122.940 122.820 -0.007 0.000 1.877 138 A HA -0.218 4.114 4.320 0.021 0.000 0.216 138 A C 2.370 179.969 177.584 0.024 0.000 1.186 138 A CA 1.612 53.662 52.037 0.021 0.000 0.620 138 A CB -0.513 18.531 19.000 0.072 0.000 0.822 138 A HN 0.318 nan 8.150 nan 0.000 0.443 139 R N -0.657 119.859 120.500 0.027 0.000 2.096 139 R HA -0.055 4.298 4.340 0.021 0.000 0.235 139 R C 2.405 178.712 176.300 0.012 0.000 1.127 139 R CA 1.118 57.234 56.100 0.026 0.000 0.968 139 R CB -0.404 29.915 30.300 0.032 0.000 0.861 139 R HN 0.525 nan 8.270 nan 0.000 0.440 140 A N 1.014 123.833 122.820 -0.001 0.000 1.930 140 A HA -0.028 4.305 4.320 0.021 0.000 0.217 140 A C 2.301 179.875 177.584 -0.017 0.000 1.175 140 A CA 1.439 53.470 52.037 -0.009 0.000 0.627 140 A CB -0.418 18.572 19.000 -0.016 0.000 0.815 140 A HN 0.373 nan 8.150 nan 0.000 0.443 141 A N -0.151 122.653 122.820 -0.027 0.000 1.969 141 A HA 0.242 4.575 4.320 0.021 0.000 0.218 141 A C 2.406 179.984 177.584 -0.010 0.000 1.169 141 A CA 1.691 53.704 52.037 -0.041 0.000 0.635 141 A CB -0.801 18.152 19.000 -0.078 0.000 0.810 141 A HN 0.979 nan 8.150 nan 0.000 0.445 142 A N -0.501 122.327 122.820 0.014 0.000 2.015 142 A HA -0.032 4.301 4.320 0.021 0.000 0.219 142 A C 2.068 179.661 177.584 0.016 0.000 1.163 142 A CA 1.559 53.614 52.037 0.030 0.000 0.646 142 A CB -0.496 18.525 19.000 0.036 0.000 0.806 142 A HN 0.531 nan 8.150 nan 0.000 0.448 143 M N -1.352 118.251 119.600 0.006 0.000 2.561 143 M HA 0.087 4.580 4.480 0.021 0.000 0.238 143 M C 0.616 176.912 176.300 -0.006 0.000 1.131 143 M CA 0.511 55.813 55.300 0.002 0.000 1.046 143 M CB -0.022 32.579 32.600 0.002 0.000 1.532 143 M HN 0.415 nan 8.290 nan 0.000 0.497 144 N N 1.013 119.704 118.700 -0.014 0.000 2.672 144 N HA 0.193 4.946 4.740 0.021 0.000 0.295 144 N C -2.689 172.796 175.510 -0.042 0.000 1.924 144 N CA -1.510 51.525 53.050 -0.025 0.000 0.851 144 N CB 0.963 39.432 38.487 -0.030 0.000 1.281 144 N HN -0.083 nan 8.380 nan 0.000 0.494 145 P HA 0.120 nan 4.420 nan 0.000 0.267 145 P C -0.341 176.911 177.300 -0.080 0.000 1.205 145 P CA 0.217 63.284 63.100 -0.055 0.000 0.765 145 P CB 1.557 33.252 31.700 -0.009 0.000 0.828 146 T N 1.744 116.212 114.554 -0.145 0.000 3.087 146 T HA 0.211 4.574 4.350 0.021 0.000 0.283 146 T C 0.252 174.856 174.700 -0.161 0.000 0.956 146 T CA 0.003 62.027 62.100 -0.127 0.000 0.894 146 T CB 0.230 69.029 68.868 -0.116 0.000 1.160 146 T HN 0.205 nan 8.240 nan 0.000 0.532 147 L N 1.159 122.219 121.223 -0.271 0.000 2.327 147 L HA 0.622 4.975 4.340 0.021 0.000 0.258 147 L C -0.311 176.512 176.870 -0.078 0.000 1.024 147 L CA -0.748 53.935 54.840 -0.262 0.000 0.825 147 L CB 1.857 43.583 42.059 -0.555 0.000 1.386 147 L HN 0.074 nan 8.230 nan 0.000 0.417 148 E N 0.511 120.763 120.200 0.086 0.000 2.175 148 E HA 0.138 4.500 4.350 0.021 0.000 0.278 148 E C -0.955 175.871 176.600 0.378 0.000 0.969 148 E CA -0.512 56.011 56.400 0.205 0.000 0.796 148 E CB 1.770 31.547 29.700 0.128 0.000 1.104 148 E HN 0.337 nan 8.360 nan 0.000 0.395 149 D N 2.851 123.478 120.400 0.380 0.000 2.517 149 D HA 0.038 4.690 4.640 0.021 0.000 0.220 149 D C 0.485 176.892 176.300 0.178 0.000 1.158 149 D CA 0.062 54.194 54.000 0.220 0.000 0.992 149 D CB 0.354 41.170 40.800 0.028 0.000 1.058 149 D HN 0.309 nan 8.370 nan 0.000 0.516 150 T N 1.760 116.404 114.554 0.151 0.000 2.597 150 T HA -0.178 4.184 4.350 0.021 0.000 0.267 150 T C 1.888 176.635 174.700 0.078 0.000 1.053 150 T CA 1.651 63.812 62.100 0.102 0.000 1.165 150 T CB -0.435 68.480 68.868 0.078 0.000 0.863 150 T HN 0.545 nan 8.240 nan 0.000 0.427 151 G N -0.095 108.743 108.800 0.063 0.000 2.535 151 G HA2 -0.076 3.897 3.960 0.021 0.000 0.218 151 G HA3 -0.076 3.897 3.960 0.021 0.000 0.218 151 G C 0.527 175.475 174.900 0.080 0.000 1.122 151 G CA 0.068 45.194 45.100 0.043 0.000 0.769 151 G HN 0.623 nan 8.290 nan 0.000 0.549 152 Y N 0.000 120.286 120.300 -0.023 0.000 2.660 152 Y HA 0.000 4.563 4.550 0.022 0.000 0.201 152 Y CA 0.000 58.087 58.100 -0.021 0.000 1.940 152 Y CB 0.000 38.449 38.460 -0.018 0.000 1.050 152 Y HN 0.000 nan 8.280 nan 0.000 0.758