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 1k5v_1_B DATA FIRST_RESID 10 DATA SEQUENCE KPKLLYCSNG GHFLRILPDG TVDGTRDRSD QHIQLQLSAE SVGEVYIKST DATA SEQUENCE ETGQYLAMDT DGLLYGSQTP NEECLFLERL EENHYNTYIS KKHAEKGWFV DATA SEQUENCE GLKKNGSCKR GPRTHYGQKA ILFLPL 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.602 176.600 0.004 0.000 0.988 10 K CA 0.000 56.297 56.287 0.017 0.000 0.838 10 K CB 0.000 32.515 32.500 0.024 0.000 1.064 11 P HA 0.902 nan 4.420 nan 0.000 0.282 11 P C 0.032 177.329 177.300 -0.006 0.000 1.287 11 P CA -0.269 62.826 63.100 -0.008 0.000 0.792 11 P CB 1.219 32.904 31.700 -0.025 0.000 1.163 12 K N -0.796 119.602 120.400 -0.004 0.000 2.507 12 K HA 0.690 5.010 4.320 -0.001 0.000 0.284 12 K C -1.328 175.278 176.600 0.009 0.000 1.038 12 K CA -0.677 55.615 56.287 0.008 0.000 0.903 12 K CB 0.471 32.995 32.500 0.039 0.000 1.531 12 K HN 0.426 nan 8.250 nan 0.000 0.430 13 L N 0.419 121.668 121.223 0.044 0.000 2.313 13 L HA 0.704 5.044 4.340 -0.001 0.000 0.268 13 L C -0.519 176.483 176.870 0.219 0.000 1.010 13 L CA -1.312 53.585 54.840 0.095 0.000 0.814 13 L CB 1.737 43.830 42.059 0.056 0.000 1.304 13 L HN 0.577 nan 8.230 nan 0.000 0.441 14 L N 2.086 123.508 121.223 0.331 0.000 2.388 14 L HA 0.312 4.652 4.340 -0.001 0.000 0.267 14 L C -1.314 175.946 176.870 0.649 0.000 0.995 14 L CA -0.503 54.589 54.840 0.420 0.000 0.864 14 L CB 1.387 43.539 42.059 0.156 0.000 1.216 14 L HN 0.460 nan 8.230 nan 0.000 0.430 15 Y N 3.760 124.328 120.300 0.446 0.000 2.454 15 Y HA 0.251 4.801 4.550 -0.001 0.000 0.345 15 Y C 0.220 176.153 175.900 0.055 0.000 0.970 15 Y CA -0.455 57.775 58.100 0.218 0.000 1.204 15 Y CB 0.953 39.514 38.460 0.169 0.000 1.122 15 Y HN 0.621 nan 8.280 nan 0.000 0.514 16 C N 6.780 125.770 119.300 -0.516 0.000 2.627 16 C HA 0.138 4.598 4.460 -0.001 0.000 0.404 16 C C 1.894 176.306 174.990 -0.963 0.000 1.340 16 C CA 0.590 59.083 59.018 -0.877 0.000 1.758 16 C CB -1.292 25.913 27.740 -0.890 0.000 2.501 16 C HN 1.106 nan 8.230 nan 0.000 0.588 17 S N 5.375 120.642 115.700 -0.722 0.000 2.374 17 S HA -0.211 4.259 4.470 -0.001 0.000 0.227 17 S C 1.661 175.962 174.600 -0.499 0.000 1.037 17 S CA 1.872 59.725 58.200 -0.578 0.000 1.024 17 S CB -0.570 62.258 63.200 -0.619 0.000 0.861 17 S HN 0.906 nan 8.310 nan 0.000 0.456 18 N N 2.593 121.014 118.700 -0.464 0.000 2.006 18 N HA -0.083 4.657 4.740 -0.001 0.000 0.187 18 N C 1.754 177.087 175.510 -0.296 0.000 1.090 18 N CA 2.278 55.133 53.050 -0.325 0.000 0.915 18 N CB -1.379 36.947 38.487 -0.269 0.000 1.053 18 N HN 0.478 nan 8.380 nan 0.000 0.505 19 G N -2.188 106.463 108.800 -0.248 0.000 2.776 19 G HA2 0.203 4.162 3.960 -0.001 0.000 0.209 19 G HA3 0.203 4.162 3.960 -0.001 0.000 0.209 19 G C 0.689 175.203 174.900 -0.643 0.000 1.145 19 G CA 0.719 45.648 45.100 -0.285 0.000 0.791 19 G HN 0.951 nan 8.290 nan 0.000 0.530 20 G N -0.409 107.990 108.800 -0.669 0.000 2.212 20 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.255 20 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.255 20 G C -0.068 174.330 174.900 -0.836 0.000 1.062 20 G CA 0.273 44.916 45.100 -0.762 0.000 0.815 20 G HN 0.785 nan 8.290 nan 0.000 0.497 21 H N -1.633 117.121 119.070 -0.527 0.000 2.615 21 H HA 0.748 5.304 4.556 -0.001 0.000 0.346 21 H C -0.383 174.700 175.328 -0.408 0.000 1.200 21 H CA -0.858 54.956 56.048 -0.389 0.000 1.264 21 H CB 0.937 30.607 29.762 -0.153 0.000 1.699 21 H HN 0.100 nan 8.280 nan 0.000 0.567 22 F N 1.027 121.133 119.950 0.259 0.000 2.427 22 F HA 0.194 4.721 4.527 -0.001 0.000 0.346 22 F C -0.173 175.741 175.800 0.191 0.000 1.120 22 F CA -0.963 57.174 58.000 0.229 0.000 1.033 22 F CB 0.829 39.944 39.000 0.190 0.000 1.126 22 F HN 0.250 nan 8.300 nan 0.000 0.462 23 L N 4.881 126.342 121.223 0.397 0.000 2.540 23 L HA 0.161 4.501 4.340 -0.001 0.000 0.276 23 L C 0.020 176.987 176.870 0.162 0.000 1.212 23 L CA 0.646 55.622 54.840 0.227 0.000 0.893 23 L CB -0.065 42.041 42.059 0.078 0.000 1.138 23 L HN 0.730 nan 8.230 nan 0.000 0.491 24 R N 5.136 125.703 120.500 0.111 0.000 2.621 24 R HA 0.609 4.948 4.340 -0.001 0.000 0.284 24 R C -1.518 174.812 176.300 0.049 0.000 0.998 24 R CA -0.682 55.477 56.100 0.097 0.000 0.895 24 R CB 1.132 31.505 30.300 0.122 0.000 1.195 24 R HN 0.710 nan 8.270 nan 0.000 0.450 25 I N 6.313 126.914 120.570 0.051 0.000 2.405 25 I HA 0.244 4.413 4.170 -0.001 0.000 0.280 25 I C -0.145 175.966 176.117 -0.010 0.000 1.027 25 I CA -0.637 60.674 61.300 0.018 0.000 1.161 25 I CB 1.307 39.311 38.000 0.006 0.000 1.300 25 I HN 0.407 nan 8.210 nan 0.000 0.463 26 L N 7.413 128.586 121.223 -0.082 0.000 2.472 26 L HA 0.241 4.581 4.340 -0.001 0.000 0.260 26 L C -1.098 175.669 176.870 -0.172 0.000 1.209 26 L CA -1.327 53.369 54.840 -0.240 0.000 0.817 26 L CB 0.207 42.145 42.059 -0.201 0.000 1.106 26 L HN 0.336 nan 8.230 nan 0.000 0.479 27 P HA -0.143 nan 4.420 nan 0.000 0.222 27 P C 0.501 177.775 177.300 -0.043 0.000 1.147 27 P CA 0.960 64.005 63.100 -0.092 0.000 0.790 27 P CB -0.093 31.563 31.700 -0.073 0.000 0.780 28 D N -1.402 118.966 120.400 -0.053 0.000 2.349 28 D HA 0.055 4.694 4.640 -0.001 0.000 0.224 28 D C 1.473 177.780 176.300 0.011 0.000 1.029 28 D CA 0.693 54.682 54.000 -0.018 0.000 0.879 28 D CB -0.898 39.888 40.800 -0.023 0.000 0.906 28 D HN 0.261 nan 8.370 nan 0.000 0.528 29 G N -0.632 108.180 108.800 0.019 0.000 2.194 29 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.236 29 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.236 29 G C 0.450 175.398 174.900 0.081 0.000 0.987 29 G CA 0.247 45.391 45.100 0.073 0.000 0.635 29 G HN 0.466 nan 8.290 nan 0.000 0.520 30 T N 0.742 115.316 114.554 0.033 0.000 2.918 30 T HA 0.489 4.838 4.350 -0.001 0.000 0.302 30 T C 0.243 174.957 174.700 0.023 0.000 1.045 30 T CA 0.314 62.432 62.100 0.031 0.000 1.114 30 T CB 2.219 71.087 68.868 0.000 0.000 0.965 30 T HN 0.561 nan 8.240 nan 0.000 0.540 31 V N 4.558 124.493 119.914 0.034 0.000 2.487 31 V HA 0.571 4.690 4.120 -0.001 0.000 0.298 31 V C -0.465 175.637 176.094 0.014 0.000 1.028 31 V CA -0.738 61.576 62.300 0.024 0.000 0.860 31 V CB 1.716 33.555 31.823 0.027 0.000 0.991 31 V HN 1.102 nan 8.190 nan 0.000 0.427 32 D N 3.194 123.599 120.400 0.009 0.000 3.103 32 D HA 0.595 5.235 4.640 -0.001 0.000 0.337 32 D C -0.177 176.122 176.300 -0.003 0.000 1.356 32 D CA -0.241 53.751 54.000 -0.013 0.000 0.951 32 D CB 1.496 42.273 40.800 -0.039 0.000 1.438 32 D HN 0.690 nan 8.370 nan 0.000 0.562 33 G N -1.706 107.044 108.800 -0.085 0.000 2.498 33 G HA2 0.563 4.523 3.960 -0.001 0.000 0.312 33 G HA3 0.563 4.523 3.960 -0.001 0.000 0.312 33 G C -1.202 173.654 174.900 -0.073 0.000 1.230 33 G CA -0.474 44.585 45.100 -0.068 0.000 0.968 33 G HN 0.494 nan 8.290 nan 0.000 0.481 34 T N -1.043 113.611 114.554 0.166 0.000 2.883 34 T HA 0.521 4.870 4.350 -0.001 0.000 0.296 34 T C 0.631 175.567 174.700 0.393 0.000 1.117 34 T CA -0.633 61.625 62.100 0.262 0.000 1.006 34 T CB 1.835 70.851 68.868 0.246 0.000 1.191 34 T HN 0.412 nan 8.240 nan 0.000 0.508 35 R N 0.292 120.995 120.500 0.339 0.000 2.344 35 R HA 0.177 4.517 4.340 -0.001 0.000 0.209 35 R C -0.381 176.115 176.300 0.327 0.000 0.886 35 R CA -0.071 56.167 56.100 0.230 0.000 1.040 35 R CB 0.331 30.700 30.300 0.115 0.000 1.114 35 R HN 0.572 nan 8.270 nan 0.000 0.547 36 D N 0.955 121.532 120.400 0.295 0.000 2.359 36 D HA 0.041 4.681 4.640 -0.001 0.000 0.250 36 D C 1.227 177.662 176.300 0.225 0.000 1.264 36 D CA 0.078 54.214 54.000 0.226 0.000 0.911 36 D CB 1.015 41.903 40.800 0.146 0.000 1.056 36 D HN 0.086 nan 8.370 nan 0.000 0.499 37 R N 2.391 123.012 120.500 0.202 0.000 2.341 37 R HA -0.085 4.255 4.340 -0.001 0.000 0.213 37 R C 1.911 178.164 176.300 -0.080 0.000 1.082 37 R CA 1.533 57.607 56.100 -0.044 0.000 1.017 37 R CB -1.291 28.977 30.300 -0.053 0.000 0.860 37 R HN 0.616 nan 8.270 nan 0.000 0.473 38 S N -0.527 115.172 115.700 -0.003 0.000 2.528 38 S HA -0.024 4.446 4.470 -0.001 0.000 0.219 38 S C 0.627 175.212 174.600 -0.024 0.000 0.985 38 S CA -0.026 58.162 58.200 -0.019 0.000 0.914 38 S CB -0.078 63.122 63.200 0.001 0.000 0.776 38 S HN 0.600 nan 8.310 nan 0.000 0.526 39 D N 1.780 122.182 120.400 0.003 0.000 2.506 39 D HA 0.002 4.642 4.640 -0.001 0.000 0.234 39 D C 0.529 176.786 176.300 -0.072 0.000 1.143 39 D CA 0.477 54.488 54.000 0.020 0.000 0.871 39 D CB 0.693 41.551 40.800 0.097 0.000 1.190 39 D HN 0.415 nan 8.370 nan 0.000 0.459 40 Q N 1.449 121.144 119.800 -0.174 0.000 2.319 40 Q HA -0.023 4.317 4.340 -0.001 0.000 0.202 40 Q C 0.473 176.201 176.000 -0.454 0.000 0.896 40 Q CA 0.264 55.866 55.803 -0.335 0.000 0.942 40 Q CB 0.274 28.753 28.738 -0.432 0.000 1.083 40 Q HN 0.553 nan 8.270 nan 0.000 0.510 41 H N -0.402 118.659 119.070 -0.015 0.000 2.529 41 H HA 0.105 4.660 4.556 -0.001 0.000 0.277 41 H C 1.557 176.880 175.328 -0.009 0.000 1.004 41 H CA 0.184 56.225 56.048 -0.012 0.000 1.167 41 H CB 0.190 29.952 29.762 0.000 0.000 1.445 41 H HN 0.281 nan 8.280 nan 0.000 0.554 42 I N -2.283 118.304 120.570 0.029 0.000 3.941 42 I HA 0.155 4.325 4.170 -0.001 0.000 0.321 42 I C -0.274 175.822 176.117 -0.034 0.000 1.284 42 I CA -0.291 61.022 61.300 0.021 0.000 1.226 42 I CB 0.237 38.240 38.000 0.006 0.000 1.045 42 I HN -0.123 nan 8.210 nan 0.000 0.420 43 Q N 3.109 122.868 119.800 -0.068 0.000 2.296 43 Q HA 0.557 4.896 4.340 -0.001 0.000 0.263 43 Q C -0.932 175.036 176.000 -0.052 0.000 1.026 43 Q CA 0.641 56.401 55.803 -0.072 0.000 0.912 43 Q CB 1.062 29.748 28.738 -0.086 0.000 1.198 43 Q HN 0.438 nan 8.270 nan 0.000 0.407 44 L N 1.888 123.086 121.223 -0.041 0.000 2.334 44 L HA 0.496 4.836 4.340 -0.001 0.000 0.273 44 L C -0.190 176.662 176.870 -0.030 0.000 1.013 44 L CA -1.194 53.620 54.840 -0.043 0.000 0.816 44 L CB 1.651 43.677 42.059 -0.056 0.000 1.278 44 L HN 0.391 nan 8.230 nan 0.000 0.431 45 Q N 2.564 122.346 119.800 -0.030 0.000 2.425 45 Q HA 0.447 4.787 4.340 -0.001 0.000 0.254 45 Q C -1.396 174.624 176.000 0.034 0.000 1.032 45 Q CA -0.407 55.393 55.803 -0.005 0.000 0.798 45 Q CB 1.027 29.751 28.738 -0.023 0.000 1.210 45 Q HN 0.407 nan 8.270 nan 0.000 0.491 46 L N 2.698 123.952 121.223 0.052 0.000 2.331 46 L HA 0.621 4.961 4.340 -0.001 0.000 0.278 46 L C 0.393 177.336 176.870 0.121 0.000 1.106 46 L CA 0.667 55.563 54.840 0.094 0.000 0.824 46 L CB 1.137 43.255 42.059 0.099 0.000 1.142 46 L HN 0.761 nan 8.230 nan 0.000 0.443 47 S N 2.628 118.433 115.700 0.175 0.000 2.478 47 S HA 0.789 5.259 4.470 -0.001 0.000 0.312 47 S C 0.029 174.701 174.600 0.120 0.000 1.094 47 S CA -0.552 57.753 58.200 0.175 0.000 1.081 47 S CB 1.020 64.387 63.200 0.278 0.000 1.007 47 S HN 0.744 nan 8.310 nan 0.000 0.475 48 A N 2.238 125.105 122.820 0.078 0.000 2.539 48 A HA 0.503 4.823 4.320 -0.001 0.000 0.306 48 A C 0.924 178.506 177.584 -0.003 0.000 1.392 48 A CA -0.160 51.897 52.037 0.034 0.000 1.060 48 A CB -0.109 18.913 19.000 0.037 0.000 1.134 48 A HN 0.847 nan 8.150 nan 0.000 0.542 49 E N 1.344 121.496 120.200 -0.080 0.000 2.107 49 E HA 0.023 4.373 4.350 -0.001 0.000 0.191 49 E C 0.772 177.323 176.600 -0.081 0.000 0.982 49 E CA 1.506 57.827 56.400 -0.131 0.000 0.809 49 E CB 0.161 29.648 29.700 -0.355 0.000 0.756 49 E HN 0.655 nan 8.360 nan 0.000 0.459 50 S N -2.829 112.829 115.700 -0.069 0.000 2.661 50 S HA 0.561 5.031 4.470 -0.001 0.000 0.268 50 S C -1.120 173.463 174.600 -0.028 0.000 1.162 50 S CA -0.423 57.750 58.200 -0.046 0.000 0.817 50 S CB 0.338 63.504 63.200 -0.058 0.000 1.141 50 S HN 0.170 nan 8.310 nan 0.000 0.477 51 V N 1.623 121.525 119.914 -0.020 0.000 2.475 51 V HA 0.449 4.568 4.120 -0.001 0.000 0.292 51 V C 1.683 177.770 176.094 -0.011 0.000 1.003 51 V CA 1.114 63.408 62.300 -0.010 0.000 1.120 51 V CB -1.108 30.709 31.823 -0.009 0.000 0.937 51 V HN 2.059 nan 8.190 nan 0.000 0.476 52 G N 3.040 111.840 108.800 0.001 0.000 2.166 52 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.260 52 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.260 52 G C 0.221 175.127 174.900 0.009 0.000 0.986 52 G CA 0.568 45.672 45.100 0.006 0.000 0.683 52 G HN 1.492 nan 8.290 nan 0.000 0.527 53 E N -0.353 119.844 120.200 -0.005 0.000 2.187 53 E HA 0.635 4.985 4.350 -0.001 0.000 0.268 53 E C 0.091 176.677 176.600 -0.024 0.000 0.896 53 E CA -0.467 55.918 56.400 -0.025 0.000 0.766 53 E CB 2.030 31.679 29.700 -0.085 0.000 1.142 53 E HN 0.832 nan 8.360 nan 0.000 0.408 54 V N 1.206 121.137 119.914 0.029 0.000 3.159 54 V HA 0.580 4.700 4.120 -0.001 0.000 0.308 54 V C -1.613 174.534 176.094 0.089 0.000 1.190 54 V CA -0.894 61.439 62.300 0.054 0.000 1.037 54 V CB 1.359 33.291 31.823 0.183 0.000 1.060 54 V HN 0.595 nan 8.190 nan 0.000 0.437 55 Y N 1.458 121.869 120.300 0.185 0.000 2.387 55 Y HA 0.764 5.313 4.550 -0.000 0.000 0.336 55 Y C 0.094 176.116 175.900 0.204 0.000 1.067 55 Y CA -1.470 56.766 58.100 0.227 0.000 1.114 55 Y CB 1.889 40.496 38.460 0.244 0.000 1.208 55 Y HN 0.590 nan 8.280 nan 0.000 0.458 56 I N 4.091 124.889 120.570 0.381 0.000 2.390 56 I HA 0.335 4.504 4.170 -0.001 0.000 0.283 56 I C -0.514 175.665 176.117 0.104 0.000 1.016 56 I CA -0.595 60.776 61.300 0.119 0.000 1.151 56 I CB 1.059 38.984 38.000 -0.126 0.000 1.293 56 I HN 0.397 nan 8.210 nan 0.000 0.458 57 K N 4.604 125.008 120.400 0.006 0.000 2.324 57 K HA 0.440 4.759 4.320 -0.001 0.000 0.253 57 K C -0.519 175.988 176.600 -0.156 0.000 0.932 57 K CA -0.504 55.673 56.287 -0.183 0.000 0.799 57 K CB 2.000 34.252 32.500 -0.412 0.000 1.154 57 K HN 0.443 nan 8.250 nan 0.000 0.425 58 S N 2.036 117.636 115.700 -0.167 0.000 2.465 58 S HA -0.013 4.457 4.470 -0.001 0.000 0.280 58 S C 1.309 175.842 174.600 -0.111 0.000 1.232 58 S CA -0.027 58.113 58.200 -0.100 0.000 1.066 58 S CB 0.349 63.520 63.200 -0.049 0.000 0.929 58 S HN 0.742 nan 8.310 nan 0.000 0.494 59 T N 2.219 116.721 114.554 -0.087 0.000 2.915 59 T HA -0.074 4.276 4.350 -0.001 0.000 0.269 59 T C 1.417 176.072 174.700 -0.075 0.000 1.071 59 T CA 1.162 63.213 62.100 -0.082 0.000 1.132 59 T CB -0.225 68.602 68.868 -0.067 0.000 0.878 59 T HN 0.606 nan 8.240 nan 0.000 0.479 60 E N 1.936 122.093 120.200 -0.072 0.000 2.016 60 E HA -0.066 4.284 4.350 -0.001 0.000 0.190 60 E C 2.385 178.968 176.600 -0.029 0.000 0.985 60 E CA 2.064 58.421 56.400 -0.072 0.000 0.802 60 E CB -0.491 29.123 29.700 -0.142 0.000 0.762 60 E HN 0.740 nan 8.360 nan 0.000 0.448 61 T N -3.974 110.584 114.554 0.006 0.000 3.044 61 T HA 0.316 4.665 4.350 -0.001 0.000 0.250 61 T C 1.576 176.250 174.700 -0.044 0.000 1.081 61 T CA 0.590 62.697 62.100 0.012 0.000 1.040 61 T CB 0.417 69.323 68.868 0.062 0.000 0.962 61 T HN 0.352 nan 8.240 nan 0.000 0.506 62 G N 1.297 110.037 108.800 -0.099 0.000 2.234 62 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.260 62 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.260 62 G C 0.044 174.775 174.900 -0.283 0.000 0.987 62 G CA 0.246 45.232 45.100 -0.189 0.000 0.625 62 G HN 0.685 nan 8.290 nan 0.000 0.532 63 Q N -0.648 119.057 119.800 -0.159 0.000 2.474 63 Q HA 0.461 4.801 4.340 -0.001 0.000 0.256 63 Q C -0.428 175.438 176.000 -0.224 0.000 1.048 63 Q CA 0.156 55.886 55.803 -0.122 0.000 0.922 63 Q CB 0.455 29.185 28.738 -0.013 0.000 1.288 63 Q HN 0.448 nan 8.270 nan 0.000 0.484 64 Y N 0.440 120.708 120.300 -0.053 0.000 2.361 64 Y HA 0.274 4.824 4.550 -0.000 0.000 0.332 64 Y C -0.126 175.731 175.900 -0.072 0.000 1.101 64 Y CA -0.954 57.109 58.100 -0.063 0.000 1.137 64 Y CB 0.939 39.335 38.460 -0.107 0.000 1.207 64 Y HN 0.490 nan 8.280 nan 0.000 0.463 65 L N 3.339 124.641 121.223 0.133 0.000 2.410 65 L HA 0.606 4.945 4.340 -0.001 0.000 0.273 65 L C -0.312 176.646 176.870 0.147 0.000 1.152 65 L CA 0.284 55.143 54.840 0.032 0.000 0.855 65 L CB -0.330 41.667 42.059 -0.104 0.000 1.129 65 L HN 0.704 nan 8.230 nan 0.000 0.463 66 A N 6.142 128.894 122.820 -0.113 0.000 2.566 66 A HA 0.761 5.081 4.320 -0.001 0.000 0.292 66 A C -1.177 176.363 177.584 -0.074 0.000 1.112 66 A CA -0.701 51.223 52.037 -0.188 0.000 0.707 66 A CB 1.444 19.999 19.000 -0.741 0.000 1.302 66 A HN 0.792 nan 8.150 nan 0.000 0.409 67 M N 2.326 122.039 119.600 0.188 0.000 2.197 67 M HA 0.423 4.902 4.480 -0.001 0.000 0.301 67 M C -1.161 175.429 176.300 0.484 0.000 0.987 67 M CA -0.595 54.931 55.300 0.377 0.000 0.921 67 M CB 1.224 34.083 32.600 0.431 0.000 1.569 67 M HN 0.925 nan 8.290 nan 0.000 0.431 68 D N 2.408 123.122 120.400 0.523 0.000 2.398 68 D HA 0.121 4.760 4.640 -0.001 0.000 0.247 68 D C 1.089 177.590 176.300 0.335 0.000 1.227 68 D CA 0.118 54.352 54.000 0.391 0.000 0.980 68 D CB 0.472 41.370 40.800 0.164 0.000 1.106 68 D HN 0.723 nan 8.370 nan 0.000 0.493 69 T N -3.257 111.461 114.554 0.274 0.000 2.918 69 T HA -0.184 4.165 4.350 -0.001 0.000 0.271 69 T C 0.748 175.573 174.700 0.207 0.000 1.104 69 T CA 1.157 63.397 62.100 0.233 0.000 1.114 69 T CB -0.295 68.683 68.868 0.183 0.000 0.855 69 T HN 0.399 nan 8.240 nan 0.000 0.518 70 D N 0.761 121.252 120.400 0.151 0.000 2.349 70 D HA 0.240 4.880 4.640 -0.001 0.000 0.214 70 D C 1.627 177.819 176.300 -0.180 0.000 1.063 70 D CA 0.744 54.772 54.000 0.047 0.000 0.847 70 D CB 0.228 41.032 40.800 0.008 0.000 0.933 70 D HN 0.630 nan 8.370 nan 0.000 0.513 71 G N 1.559 110.286 108.800 -0.121 0.000 2.143 71 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.249 71 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.249 71 G C 0.077 174.904 174.900 -0.122 0.000 0.981 71 G CA 0.236 45.097 45.100 -0.398 0.000 0.665 71 G HN 0.308 nan 8.290 nan 0.000 0.528 72 L N 1.494 122.729 121.223 0.021 0.000 2.276 72 L HA 0.746 5.086 4.340 -0.001 0.000 0.286 72 L C 0.510 177.518 176.870 0.231 0.000 1.061 72 L CA -0.968 53.922 54.840 0.083 0.000 0.807 72 L CB 0.739 42.834 42.059 0.060 0.000 1.177 72 L HN 0.148 nan 8.230 nan 0.000 0.429 73 L N 6.367 127.701 121.223 0.185 0.000 2.417 73 L HA 0.381 4.721 4.340 -0.001 0.000 0.268 73 L C -0.609 176.423 176.870 0.270 0.000 1.158 73 L CA -0.257 54.703 54.840 0.200 0.000 0.819 73 L CB 0.511 42.631 42.059 0.101 0.000 1.112 73 L HN 0.803 nan 8.230 nan 0.000 0.458 74 Y N -0.254 120.106 120.300 0.101 0.000 2.713 74 Y HA 0.687 5.237 4.550 -0.001 0.000 0.335 74 Y C -0.459 175.495 175.900 0.092 0.000 1.222 74 Y CA -1.477 56.669 58.100 0.076 0.000 1.061 74 Y CB 1.098 39.599 38.460 0.068 0.000 1.314 74 Y HN 0.468 nan 8.280 nan 0.000 0.453 75 G N 0.740 109.610 108.800 0.117 0.000 2.335 75 G HA2 0.589 4.549 3.960 -0.001 0.000 0.314 75 G HA3 0.589 4.549 3.960 -0.001 0.000 0.314 75 G C -0.863 174.133 174.900 0.159 0.000 1.129 75 G CA -0.110 45.013 45.100 0.038 0.000 0.912 75 G HN 1.101 nan 8.290 nan 0.000 0.443 76 S N 1.460 117.214 115.700 0.091 0.000 2.525 76 S HA 0.440 4.910 4.470 -0.001 0.000 0.290 76 S C 1.117 175.837 174.600 0.200 0.000 1.152 76 S CA -0.749 57.580 58.200 0.215 0.000 1.072 76 S CB 1.157 64.478 63.200 0.201 0.000 1.027 76 S HN 0.523 nan 8.310 nan 0.000 0.500 77 Q N 0.574 120.475 119.800 0.168 0.000 2.119 77 Q HA -0.029 4.311 4.340 -0.001 0.000 0.201 77 Q C 0.694 176.811 176.000 0.196 0.000 0.972 77 Q CA 1.547 57.432 55.803 0.137 0.000 0.847 77 Q CB -0.290 28.503 28.738 0.092 0.000 0.903 77 Q HN 0.902 nan 8.270 nan 0.000 0.433 78 T N -0.060 114.585 114.554 0.151 0.000 2.824 78 T HA 0.487 4.837 4.350 -0.001 0.000 0.280 78 T C -2.726 171.890 174.700 -0.140 0.000 0.995 78 T CA -2.285 59.849 62.100 0.056 0.000 1.009 78 T CB 1.948 70.823 68.868 0.011 0.000 0.955 78 T HN -0.155 nan 8.240 nan 0.000 0.452 79 P HA 0.348 nan 4.420 nan 0.000 0.276 79 P C -0.909 176.129 177.300 -0.438 0.000 1.235 79 P CA -0.277 62.189 63.100 -1.058 0.000 0.772 79 P CB 0.542 31.224 31.700 -1.697 0.000 0.871 80 N N -0.325 118.217 118.700 -0.264 0.000 3.243 80 N HA 0.130 4.870 4.740 -0.001 0.000 0.280 80 N C 0.736 176.242 175.510 -0.006 0.000 1.545 80 N CA -0.821 52.182 53.050 -0.078 0.000 0.854 80 N CB 0.222 38.688 38.487 -0.035 0.000 1.612 80 N HN 0.228 nan 8.380 nan 0.000 0.577 81 E N -0.364 119.826 120.200 -0.017 0.000 2.130 81 E HA -0.224 4.126 4.350 -0.001 0.000 0.196 81 E C 0.441 176.983 176.600 -0.095 0.000 0.998 81 E CA 1.404 57.771 56.400 -0.054 0.000 0.806 81 E CB -0.032 29.625 29.700 -0.071 0.000 0.738 81 E HN 0.617 nan 8.360 nan 0.000 0.459 82 E N -0.705 119.468 120.200 -0.045 0.000 2.409 82 E HA -0.142 4.207 4.350 -0.001 0.000 0.198 82 E C 1.682 178.199 176.600 -0.138 0.000 1.024 82 E CA 0.480 56.857 56.400 -0.039 0.000 0.861 82 E CB 0.034 29.821 29.700 0.145 0.000 0.788 82 E HN 0.373 nan 8.360 nan 0.000 0.521 83 C N 0.486 119.735 119.300 -0.085 0.000 2.799 83 C HA 0.219 4.678 4.460 -0.001 0.000 0.267 83 C C 1.027 176.039 174.990 0.037 0.000 1.257 83 C CA -0.514 58.526 59.018 0.037 0.000 1.702 83 C CB -0.684 27.084 27.740 0.046 0.000 1.934 83 C HN 0.212 nan 8.230 nan 0.000 0.594 84 L N 1.103 122.182 121.223 -0.239 0.000 2.305 84 L HA 0.483 4.823 4.340 -0.001 0.000 0.281 84 L C -0.619 175.915 176.870 -0.559 0.000 1.085 84 L CA 0.232 54.905 54.840 -0.278 0.000 0.813 84 L CB 0.522 42.429 42.059 -0.253 0.000 1.157 84 L HN 0.123 nan 8.230 nan 0.000 0.436 85 F N 2.654 122.616 119.950 0.020 0.000 2.588 85 F HA 0.555 5.082 4.527 -0.001 0.000 0.314 85 F C -0.384 175.453 175.800 0.061 0.000 1.069 85 F CA -0.754 57.293 58.000 0.078 0.000 0.931 85 F CB 1.658 40.774 39.000 0.193 0.000 1.260 85 F HN 0.110 nan 8.300 nan 0.000 0.465 86 L N 1.694 123.057 121.223 0.233 0.000 2.280 86 L HA 0.416 4.755 4.340 -0.001 0.000 0.287 86 L C -0.226 176.687 176.870 0.071 0.000 1.023 86 L CA -0.505 54.398 54.840 0.104 0.000 0.819 86 L CB 1.413 43.483 42.059 0.018 0.000 1.212 86 L HN 0.628 nan 8.230 nan 0.000 0.420 87 E N 5.001 125.205 120.200 0.007 0.000 2.223 87 E HA 0.304 4.653 4.350 -0.001 0.000 0.282 87 E C -0.893 175.626 176.600 -0.136 0.000 1.046 87 E CA -0.595 55.674 56.400 -0.217 0.000 0.857 87 E CB 0.625 30.281 29.700 -0.074 0.000 1.055 87 E HN 0.419 nan 8.360 nan 0.000 0.409 88 R N 2.240 122.640 120.500 -0.166 0.000 2.725 88 R HA 0.536 4.876 4.340 -0.001 0.000 0.277 88 R C -0.620 175.678 176.300 -0.003 0.000 0.987 88 R CA -0.708 55.376 56.100 -0.027 0.000 0.901 88 R CB 1.197 31.532 30.300 0.058 0.000 1.207 88 R HN 0.390 nan 8.270 nan 0.000 0.463 89 L N 1.431 122.680 121.223 0.043 0.000 2.307 89 L HA 0.610 4.950 4.340 -0.001 0.000 0.284 89 L C 0.582 177.508 176.870 0.093 0.000 1.023 89 L CA -0.907 53.975 54.840 0.071 0.000 0.810 89 L CB 0.847 42.942 42.059 0.061 0.000 1.231 89 L HN 0.440 nan 8.230 nan 0.000 0.423 90 E N 1.754 122.020 120.200 0.109 0.000 2.342 90 E HA 0.447 4.797 4.350 -0.001 0.000 0.257 90 E C 1.521 178.147 176.600 0.043 0.000 1.150 90 E CA 0.450 56.903 56.400 0.087 0.000 0.926 90 E CB 1.005 30.736 29.700 0.052 0.000 1.074 90 E HN 0.828 nan 8.360 nan 0.000 0.449 91 E N 0.962 121.170 120.200 0.014 0.000 2.187 91 E HA -0.340 4.010 4.350 -0.001 0.000 0.199 91 E C 1.833 178.359 176.600 -0.124 0.000 1.004 91 E CA 2.243 58.617 56.400 -0.044 0.000 0.813 91 E CB -1.632 28.051 29.700 -0.028 0.000 0.736 91 E HN 0.651 nan 8.360 nan 0.000 0.468 92 N N -0.692 117.999 118.700 -0.015 0.000 2.036 92 N HA -0.258 4.482 4.740 -0.001 0.000 0.195 92 N C 1.560 177.004 175.510 -0.111 0.000 1.037 92 N CA 2.037 55.125 53.050 0.064 0.000 0.855 92 N CB -0.309 38.440 38.487 0.437 0.000 1.033 92 N HN 0.785 nan 8.380 nan 0.000 0.423 93 H N -4.830 114.253 119.070 0.022 0.000 3.716 93 H HA -0.058 4.498 4.556 -0.000 0.000 0.153 93 H C -1.253 173.957 175.328 -0.197 0.000 0.725 93 H CA 0.040 56.020 56.048 -0.113 0.000 1.195 93 H CB -1.582 28.076 29.762 -0.173 0.000 0.817 93 H HN 0.577 nan 8.280 nan 0.000 0.545 94 Y N 2.071 122.460 120.300 0.149 0.000 2.304 94 Y HA 0.337 4.887 4.550 -0.001 0.000 0.328 94 Y C 1.045 177.026 175.900 0.134 0.000 1.123 94 Y CA 0.047 58.237 58.100 0.151 0.000 1.218 94 Y CB 0.752 39.267 38.460 0.091 0.000 1.207 94 Y HN 0.065 nan 8.280 nan 0.000 0.495 95 N N 0.337 119.236 118.700 0.331 0.000 2.466 95 N HA 0.541 5.280 4.740 -0.001 0.000 0.294 95 N C -1.049 174.572 175.510 0.185 0.000 1.129 95 N CA -0.779 52.370 53.050 0.165 0.000 0.931 95 N CB 1.264 39.795 38.487 0.073 0.000 1.193 95 N HN 0.577 nan 8.380 nan 0.000 0.500 96 T N -1.171 113.360 114.554 -0.039 0.000 2.885 96 T HA 0.457 4.806 4.350 -0.001 0.000 0.285 96 T C -1.141 173.442 174.700 -0.196 0.000 1.019 96 T CA -0.608 61.563 62.100 0.118 0.000 1.010 96 T CB 0.836 69.870 68.868 0.275 0.000 1.022 96 T HN 0.334 nan 8.240 nan 0.000 0.466 97 Y N 1.373 121.909 120.300 0.393 0.000 2.535 97 Y HA 0.470 5.020 4.550 -0.000 0.000 0.341 97 Y C -0.125 176.021 175.900 0.409 0.000 1.041 97 Y CA -1.044 57.223 58.100 0.278 0.000 1.307 97 Y CB 0.895 39.333 38.460 -0.037 0.000 1.095 97 Y HN 0.721 nan 8.280 nan 0.000 0.534 98 I N 1.786 122.577 120.570 0.369 0.000 2.440 98 I HA 0.310 4.479 4.170 -0.001 0.000 0.294 98 I C 0.433 176.658 176.117 0.180 0.000 0.995 98 I CA -0.288 61.009 61.300 -0.006 0.000 1.306 98 I CB 1.065 38.728 38.000 -0.561 0.000 1.407 98 I HN 0.500 nan 8.210 nan 0.000 0.501 99 S N 6.467 122.256 115.700 0.149 0.000 2.515 99 S HA -0.003 4.466 4.470 -0.001 0.000 0.285 99 S C 1.116 175.621 174.600 -0.158 0.000 1.265 99 S CA 0.035 58.228 58.200 -0.012 0.000 1.079 99 S CB 0.542 63.833 63.200 0.153 0.000 0.877 99 S HN 0.835 nan 8.310 nan 0.000 0.493 100 K N 4.423 124.660 120.400 -0.271 0.000 2.002 100 K HA -0.134 4.186 4.320 -0.001 0.000 0.209 100 K C 2.140 178.579 176.600 -0.269 0.000 1.048 100 K CA 1.481 57.630 56.287 -0.230 0.000 0.930 100 K CB -0.255 32.111 32.500 -0.223 0.000 0.714 100 K HN 0.718 nan 8.250 nan 0.000 0.438 101 K N -0.200 119.989 120.400 -0.352 0.000 2.059 101 K HA -0.183 4.137 4.320 -0.001 0.000 0.212 101 K C 0.890 177.084 176.600 -0.678 0.000 1.050 101 K CA 1.585 57.567 56.287 -0.508 0.000 0.927 101 K CB -0.050 32.083 32.500 -0.613 0.000 0.714 101 K HN 0.403 nan 8.250 nan 0.000 0.447 102 H N -1.300 117.631 119.070 -0.232 0.000 2.469 102 H HA 0.236 4.791 4.556 -0.001 0.000 0.286 102 H C 1.086 176.193 175.328 -0.368 0.000 1.106 102 H CA 0.374 56.189 56.048 -0.388 0.000 1.055 102 H CB 0.716 30.106 29.762 -0.620 0.000 1.618 102 H HN 0.250 nan 8.280 nan 0.000 0.559 103 A N 1.658 124.350 122.820 -0.213 0.000 1.986 103 A HA -0.215 4.105 4.320 -0.001 0.000 0.220 103 A C 2.373 179.834 177.584 -0.205 0.000 1.171 103 A CA 1.732 53.642 52.037 -0.211 0.000 0.640 103 A CB -0.073 18.815 19.000 -0.185 0.000 0.811 103 A HN 0.447 nan 8.150 nan 0.000 0.451 104 E N 1.028 121.109 120.200 -0.198 0.000 2.204 104 E HA -0.204 4.145 4.350 -0.001 0.000 0.195 104 E C 1.291 177.788 176.600 -0.172 0.000 0.990 104 E CA 1.590 57.892 56.400 -0.163 0.000 0.821 104 E CB -0.436 29.180 29.700 -0.140 0.000 0.750 104 E HN 0.692 nan 8.360 nan 0.000 0.477 105 K N 0.051 120.279 120.400 -0.286 0.000 2.426 105 K HA 0.159 4.478 4.320 -0.001 0.000 0.193 105 K C 0.826 177.381 176.600 -0.076 0.000 1.028 105 K CA 0.492 56.597 56.287 -0.304 0.000 1.047 105 K CB 0.236 32.248 32.500 -0.812 0.000 0.821 105 K HN 0.284 nan 8.250 nan 0.000 0.513 106 G N 1.967 110.715 108.800 -0.087 0.000 2.256 106 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.272 106 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.272 106 G C -0.920 174.153 174.900 0.288 0.000 1.076 106 G CA -0.438 44.677 45.100 0.024 0.000 0.882 106 G HN 0.175 nan 8.290 nan 0.000 0.497 107 W N -0.081 121.142 121.300 -0.129 0.000 2.308 107 W HA 0.748 5.408 4.660 -0.000 0.000 0.311 107 W C 0.117 176.618 176.519 -0.030 0.000 1.088 107 W CA -1.496 55.863 57.345 0.024 0.000 1.309 107 W CB -0.224 29.274 29.460 0.063 0.000 1.229 107 W HN 0.112 nan 8.180 nan 0.000 0.427 108 F N 0.948 121.120 119.950 0.370 0.000 2.557 108 F HA 0.552 5.079 4.527 -0.001 0.000 0.336 108 F C 0.403 176.377 175.800 0.290 0.000 1.058 108 F CA -1.467 56.736 58.000 0.339 0.000 0.988 108 F CB 0.404 39.581 39.000 0.295 0.000 1.275 108 F HN -0.305 nan 8.300 nan 0.000 0.488 109 V N 1.019 121.223 119.914 0.484 0.000 2.530 109 V HA 0.663 4.782 4.120 -0.001 0.000 0.282 109 V C 0.325 176.643 176.094 0.373 0.000 1.048 109 V CA -0.024 62.412 62.300 0.228 0.000 0.997 109 V CB 0.523 32.246 31.823 -0.165 0.000 0.987 109 V HN 0.881 nan 8.190 nan 0.000 0.477 110 G N 4.104 113.099 108.800 0.325 0.000 2.673 110 G HA2 0.653 4.612 3.960 -0.001 0.000 0.292 110 G HA3 0.653 4.612 3.960 -0.001 0.000 0.292 110 G C -1.799 173.242 174.900 0.235 0.000 1.450 110 G CA -0.728 44.592 45.100 0.366 0.000 0.837 110 G HN 0.569 nan 8.290 nan 0.000 0.505 111 L N 0.748 122.059 121.223 0.146 0.000 2.362 111 L HA 0.517 4.857 4.340 -0.001 0.000 0.271 111 L C 0.231 177.095 176.870 -0.010 0.000 1.002 111 L CA -0.997 53.877 54.840 0.056 0.000 0.818 111 L CB 2.437 44.526 42.059 0.051 0.000 1.298 111 L HN 0.428 nan 8.230 nan 0.000 0.420 112 K N 1.556 121.946 120.400 -0.017 0.000 2.107 112 K HA 0.244 4.564 4.320 -0.001 0.000 0.251 112 K C 0.654 177.251 176.600 -0.005 0.000 1.012 112 K CA -0.798 55.475 56.287 -0.024 0.000 0.920 112 K CB 0.971 33.455 32.500 -0.026 0.000 1.033 112 K HN 0.389 nan 8.250 nan 0.000 0.478 113 K N 1.466 121.862 120.400 -0.007 0.000 2.218 113 K HA -0.179 4.141 4.320 -0.001 0.000 0.205 113 K C 1.194 177.870 176.600 0.128 0.000 1.046 113 K CA 1.396 57.697 56.287 0.024 0.000 0.933 113 K CB -0.221 32.268 32.500 -0.019 0.000 0.728 113 K HN 0.632 nan 8.250 nan 0.000 0.454 114 N N -0.339 118.391 118.700 0.050 0.000 2.383 114 N HA -0.042 4.698 4.740 -0.001 0.000 0.192 114 N C 1.057 176.468 175.510 -0.165 0.000 1.141 114 N CA 1.060 54.120 53.050 0.018 0.000 0.851 114 N CB 0.444 38.922 38.487 -0.016 0.000 0.976 114 N HN 0.232 nan 8.380 nan 0.000 0.465 115 G N -0.607 107.989 108.800 -0.339 0.000 2.199 115 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.254 115 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.254 115 G C -0.068 174.640 174.900 -0.319 0.000 0.982 115 G CA 0.362 44.956 45.100 -0.843 0.000 0.632 115 G HN 0.463 nan 8.290 nan 0.000 0.529 116 S N 0.692 116.292 115.700 -0.166 0.000 2.565 116 S HA 0.454 4.924 4.470 -0.001 0.000 0.276 116 S C 1.255 175.828 174.600 -0.045 0.000 1.326 116 S CA 0.003 58.150 58.200 -0.087 0.000 1.045 116 S CB 0.685 63.851 63.200 -0.057 0.000 0.918 116 S HN 1.311 nan 8.310 nan 0.000 0.505 117 C N 3.087 122.378 119.300 -0.016 0.000 2.676 117 C HA 0.526 4.986 4.460 -0.001 0.000 0.416 117 C C 0.314 175.314 174.990 0.017 0.000 1.299 117 C CA -1.061 57.971 59.018 0.022 0.000 2.048 117 C CB -0.834 26.930 27.740 0.039 0.000 2.713 117 C HN 0.821 nan 8.230 nan 0.000 0.624 118 K N 1.418 121.841 120.400 0.037 0.000 2.183 118 K HA 0.584 4.904 4.320 -0.001 0.000 0.274 118 K C 0.531 177.131 176.600 0.000 0.000 1.009 118 K CA -0.061 56.237 56.287 0.018 0.000 0.888 118 K CB 0.721 33.245 32.500 0.039 0.000 1.078 118 K HN 0.960 nan 8.250 nan 0.000 0.459 119 R N 2.193 122.660 120.500 -0.057 0.000 2.438 119 R HA 0.165 4.504 4.340 -0.001 0.000 0.287 119 R C 1.271 177.420 176.300 -0.252 0.000 1.077 119 R CA 0.518 56.533 56.100 -0.142 0.000 1.034 119 R CB -0.415 29.781 30.300 -0.174 0.000 0.993 119 R HN 1.014 nan 8.270 nan 0.000 0.459 120 G N 3.383 111.944 108.800 -0.399 0.000 2.808 120 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.225 120 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.225 120 G C -0.569 173.845 174.900 -0.809 0.000 1.210 120 G CA 1.411 46.118 45.100 -0.656 0.000 0.777 120 G HN 0.686 nan 8.290 nan 0.000 0.640 121 P HA -0.086 nan 4.420 nan 0.000 0.222 121 P C 1.586 178.820 177.300 -0.110 0.000 1.142 121 P CA 0.975 63.816 63.100 -0.431 0.000 0.788 121 P CB 0.000 31.525 31.700 -0.293 0.000 0.767 122 R N -0.592 119.828 120.500 -0.133 0.000 2.276 122 R HA 0.102 4.442 4.340 -0.001 0.000 0.196 122 R C 1.179 177.512 176.300 0.056 0.000 0.961 122 R CA 0.516 56.603 56.100 -0.021 0.000 1.024 122 R CB -1.224 29.053 30.300 -0.039 0.000 0.940 122 R HN 0.322 nan 8.270 nan 0.000 0.480 123 T N -1.204 113.407 114.554 0.096 0.000 2.899 123 T HA 0.330 4.680 4.350 -0.001 0.000 0.284 123 T C -0.128 174.773 174.700 0.336 0.000 1.004 123 T CA -0.383 61.843 62.100 0.209 0.000 1.043 123 T CB 2.007 71.056 68.868 0.302 0.000 1.013 123 T HN 0.179 nan 8.240 nan 0.000 0.518 124 H N 0.455 119.625 119.070 0.166 0.000 3.064 124 H HA 0.212 4.768 4.556 -0.001 0.000 0.352 124 H C -1.691 173.645 175.328 0.013 0.000 1.260 124 H CA -0.758 55.403 56.048 0.187 0.000 1.160 124 H CB 1.501 31.337 29.762 0.124 0.000 1.879 124 H HN 0.755 nan 8.280 nan 0.000 0.544 125 Y N 2.391 122.459 120.300 -0.387 0.000 2.712 125 Y HA 0.213 4.763 4.550 -0.000 0.000 0.333 125 Y C 1.453 177.389 175.900 0.060 0.000 1.225 125 Y CA 2.457 60.415 58.100 -0.236 0.000 1.499 125 Y CB -0.017 38.371 38.460 -0.120 0.000 1.288 125 Y HN 0.961 nan 8.280 nan 0.000 0.575 126 G N 3.327 111.587 108.800 -0.900 0.000 2.454 126 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.225 126 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.225 126 G C 0.503 175.195 174.900 -0.347 0.000 1.138 126 G CA 0.209 44.919 45.100 -0.650 0.000 0.667 126 G HN 0.828 nan 8.290 nan 0.000 0.512 127 Q N 1.177 120.849 119.800 -0.213 0.000 2.748 127 Q HA 0.219 4.559 4.340 -0.001 0.000 0.385 127 Q C 1.969 177.850 176.000 -0.198 0.000 1.156 127 Q CA 1.836 57.547 55.803 -0.153 0.000 1.143 127 Q CB 0.427 29.120 28.738 -0.076 0.000 1.138 127 Q HN 0.946 nan 8.270 nan 0.000 0.445 128 K N 3.011 123.299 120.400 -0.187 0.000 2.097 128 K HA -0.079 4.241 4.320 -0.001 0.000 0.205 128 K C 1.897 178.343 176.600 -0.256 0.000 1.050 128 K CA 1.586 57.730 56.287 -0.238 0.000 0.938 128 K CB -0.849 31.516 32.500 -0.225 0.000 0.718 128 K HN 0.810 nan 8.250 nan 0.000 0.442 129 A N 1.235 123.947 122.820 -0.181 0.000 2.186 129 A HA 0.078 4.398 4.320 -0.001 0.000 0.219 129 A C 2.107 179.617 177.584 -0.124 0.000 1.159 129 A CA 1.477 53.420 52.037 -0.155 0.000 0.680 129 A CB -0.746 18.218 19.000 -0.061 0.000 0.787 129 A HN 0.883 nan 8.150 nan 0.000 0.467 130 I N -3.843 116.663 120.570 -0.106 0.000 4.057 130 I HA 0.327 4.496 4.170 -0.001 0.000 0.334 130 I C -0.249 175.942 176.117 0.123 0.000 1.308 130 I CA -0.339 61.012 61.300 0.085 0.000 1.125 130 I CB 0.002 37.959 38.000 -0.072 0.000 1.034 130 I HN -0.030 nan 8.210 nan 0.000 0.401 131 L N 2.070 123.191 121.223 -0.169 0.000 2.290 131 L HA 0.459 4.798 4.340 -0.001 0.000 0.284 131 L C -1.087 175.677 176.870 -0.177 0.000 1.078 131 L CA -0.147 54.648 54.840 -0.076 0.000 0.815 131 L CB 0.521 42.414 42.059 -0.275 0.000 1.162 131 L HN -0.030 nan 8.230 nan 0.000 0.435 132 F N 3.401 123.540 119.950 0.314 0.000 2.540 132 F HA 0.489 5.015 4.527 -0.001 0.000 0.317 132 F C -0.361 175.723 175.800 0.474 0.000 1.104 132 F CA -0.702 57.524 58.000 0.376 0.000 0.913 132 F CB 1.955 41.156 39.000 0.334 0.000 1.170 132 F HN 0.196 nan 8.300 nan 0.000 0.450 133 L N 6.611 128.200 121.223 0.611 0.000 2.276 133 L HA 0.619 4.959 4.340 -0.001 0.000 0.286 133 L C -2.494 174.565 176.870 0.316 0.000 1.024 133 L CA -2.156 52.873 54.840 0.316 0.000 0.826 133 L CB 0.947 43.108 42.059 0.169 0.000 1.211 133 L HN 0.200 nan 8.230 nan 0.000 0.422 134 P HA 0.193 nan 4.420 nan 0.000 0.276 134 P C -0.785 176.590 177.300 0.126 0.000 1.253 134 P CA 0.060 63.281 63.100 0.202 0.000 0.766 134 P CB 0.711 32.514 31.700 0.173 0.000 0.845 135 L N 0.000 121.304 121.223 0.135 0.000 2.949 135 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 135 L CA 0.000 54.883 54.840 0.071 0.000 0.813 135 L CB 0.000 42.115 42.059 0.093 0.000 0.961 135 L HN 0.000 nan 8.230 nan 0.000 0.502