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 3e6q_1_L DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGXPHL VIEATANLRL ETSPGELLEQ ANAALFASGQ FGEADIKSRF DATA SEQUENCE VTLEAYRQGT AAVERAYLHA CLSILDGRDA ATRQALGESL CEVLAGAVAG DATA SEQUENCE GGEEGVQVSV EVREXERASY AKRVVAR 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.526 175.510 0.026 0.000 1.280 -5 N CA 0.000 53.064 53.050 0.023 0.000 0.885 -5 N CB 0.000 38.535 38.487 0.080 0.000 1.341 -4 L N 2.509 123.630 121.223 -0.170 0.000 2.552 -4 L HA 0.078 4.417 4.340 -0.001 0.000 0.227 -4 L C 0.890 177.690 176.870 -0.116 0.000 1.146 -4 L CA 0.670 55.406 54.840 -0.175 0.000 0.858 -4 L CB -0.265 41.633 42.059 -0.270 0.000 0.969 -4 L HN 0.510 nan 8.230 nan 0.000 0.451 -3 Y N -1.475 118.902 120.300 0.130 0.000 2.490 -3 Y HA 0.023 4.573 4.550 -0.001 0.000 0.285 -3 Y C 1.000 177.018 175.900 0.196 0.000 1.117 -3 Y CA -1.083 57.099 58.100 0.138 0.000 1.262 -3 Y CB -0.322 38.215 38.460 0.129 0.000 1.043 -3 Y HN -0.022 nan 8.280 nan 0.000 0.553 -2 F N 2.515 122.570 119.950 0.175 0.000 2.533 -2 F HA 0.132 4.659 4.527 -0.001 0.000 0.378 -2 F C 0.845 176.720 175.800 0.125 0.000 1.070 -2 F CA -0.441 57.639 58.000 0.133 0.000 1.172 -2 F CB 0.642 39.697 39.000 0.091 0.000 1.085 -2 F HN 0.031 nan 8.300 nan 0.000 0.552 -1 Q N 4.598 124.324 119.800 -0.124 0.000 2.211 -1 Q HA 0.265 4.605 4.340 -0.001 0.000 0.242 -1 Q C 1.094 176.913 176.000 -0.302 0.000 0.825 -1 Q CA 0.503 56.154 55.803 -0.254 0.000 0.951 -1 Q CB 0.469 29.186 28.738 -0.035 0.000 1.130 -1 Q HN 0.997 nan 8.270 nan 0.000 0.496 3 H N 0.633 119.631 119.070 -0.121 0.000 2.459 3 H HA 0.575 5.131 4.556 -0.001 0.000 0.332 3 H C -0.811 174.475 175.328 -0.070 0.000 1.094 3 H CA -0.528 55.483 56.048 -0.062 0.000 1.224 3 H CB 2.655 32.411 29.762 -0.010 0.000 1.449 3 H HN 0.273 nan 8.280 nan 0.000 0.484 4 L N 4.184 125.437 121.223 0.050 0.000 2.376 4 L HA 0.355 4.695 4.340 -0.001 0.000 0.275 4 L C -1.367 175.518 176.870 0.025 0.000 0.987 4 L CA -0.633 54.213 54.840 0.009 0.000 0.828 4 L CB 1.560 43.605 42.059 -0.024 0.000 1.249 4 L HN 0.284 nan 8.230 nan 0.000 0.409 5 V N 6.600 126.514 119.914 0.001 0.000 2.409 5 V HA 0.518 4.638 4.120 -0.001 0.000 0.291 5 V C -0.007 176.050 176.094 -0.061 0.000 1.020 5 V CA -0.401 61.893 62.300 -0.010 0.000 0.848 5 V CB 1.555 33.377 31.823 -0.003 0.000 0.990 5 V HN 0.614 nan 8.190 nan 0.000 0.430 6 I N 4.305 124.829 120.570 -0.077 0.000 2.404 6 I HA 0.493 4.663 4.170 -0.001 0.000 0.293 6 I C -0.053 175.850 176.117 -0.357 0.000 0.992 6 I CA -0.358 60.846 61.300 -0.161 0.000 1.149 6 I CB 1.775 39.748 38.000 -0.046 0.000 1.315 6 I HN 0.612 nan 8.210 nan 0.000 0.446 7 E N 5.056 125.084 120.200 -0.286 0.000 2.187 7 E HA 0.760 5.109 4.350 -0.001 0.000 0.268 7 E C -1.055 175.333 176.600 -0.353 0.000 0.896 7 E CA -0.825 55.382 56.400 -0.321 0.000 0.766 7 E CB 2.473 32.135 29.700 -0.064 0.000 1.142 7 E HN 0.661 nan 8.360 nan 0.000 0.408 8 A N 1.910 124.434 122.820 -0.493 0.000 2.398 8 A HA 0.510 4.829 4.320 -0.001 0.000 0.301 8 A C -0.099 177.227 177.584 -0.429 0.000 1.041 8 A CA -0.900 50.916 52.037 -0.369 0.000 0.711 8 A CB 1.078 19.962 19.000 -0.194 0.000 1.240 8 A HN 0.609 nan 8.150 nan 0.000 0.420 9 T N 0.094 114.255 114.554 -0.655 0.000 2.932 9 T HA 0.417 4.766 4.350 -0.001 0.000 0.312 9 T C 1.312 175.693 174.700 -0.532 0.000 1.071 9 T CA 0.143 61.655 62.100 -0.979 0.000 1.128 9 T CB 1.181 69.084 68.868 -1.608 0.000 0.984 9 T HN 1.463 nan 8.240 nan 0.000 0.549 10 A N 2.613 125.209 122.820 -0.374 0.000 2.121 10 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 10 A C 2.119 179.687 177.584 -0.026 0.000 1.154 10 A CA 1.165 53.165 52.037 -0.060 0.000 0.679 10 A CB -0.780 18.275 19.000 0.092 0.000 0.795 10 A HN 0.956 nan 8.150 nan 0.000 0.458 11 N N -0.409 118.257 118.700 -0.057 0.000 2.398 11 N HA 0.069 4.809 4.740 -0.001 0.000 0.188 11 N C 0.191 175.680 175.510 -0.035 0.000 1.122 11 N CA -0.168 52.884 53.050 0.002 0.000 0.866 11 N CB -0.565 37.971 38.487 0.081 0.000 0.970 11 N HN 0.337 nan 8.380 nan 0.000 0.462 12 L N 1.640 122.813 121.223 -0.084 0.000 2.416 12 L HA 0.217 4.557 4.340 -0.001 0.000 0.272 12 L C -0.037 176.830 176.870 -0.006 0.000 1.161 12 L CA -0.042 54.767 54.840 -0.051 0.000 0.845 12 L CB 0.441 42.456 42.059 -0.072 0.000 1.119 12 L HN 0.052 nan 8.230 nan 0.000 0.464 13 R N 5.880 126.382 120.500 0.003 0.000 2.393 13 R HA 0.604 4.943 4.340 -0.001 0.000 0.310 13 R C -1.130 175.177 176.300 0.012 0.000 0.968 13 R CA -0.728 55.376 56.100 0.008 0.000 0.867 13 R CB 1.160 31.464 30.300 0.007 0.000 1.124 13 R HN 0.607 nan 8.270 nan 0.000 0.450 14 L N 1.695 122.923 121.223 0.008 0.000 2.322 14 L HA 0.311 4.651 4.340 -0.001 0.000 0.269 14 L C 1.268 178.135 176.870 -0.005 0.000 1.012 14 L CA -0.791 54.053 54.840 0.006 0.000 0.815 14 L CB 1.635 43.694 42.059 -0.001 0.000 1.295 14 L HN 0.540 nan 8.230 nan 0.000 0.438 15 E N 0.334 120.532 120.200 -0.003 0.000 2.274 15 E HA -0.029 4.320 4.350 -0.001 0.000 0.194 15 E C 0.546 177.136 176.600 -0.016 0.000 0.996 15 E CA 0.760 57.156 56.400 -0.006 0.000 0.840 15 E CB 0.144 29.844 29.700 -0.001 0.000 0.772 15 E HN 0.817 nan 8.360 nan 0.000 0.491 16 T N -2.522 112.016 114.554 -0.028 0.000 2.716 16 T HA 0.408 4.757 4.350 -0.001 0.000 0.286 16 T C 0.122 174.778 174.700 -0.074 0.000 1.052 16 T CA -0.697 61.377 62.100 -0.043 0.000 1.024 16 T CB 1.690 70.534 68.868 -0.041 0.000 1.349 16 T HN -0.028 nan 8.240 nan 0.000 0.525 17 S N 0.272 115.916 115.700 -0.092 0.000 2.593 17 S HA 0.358 4.827 4.470 -0.001 0.000 0.269 17 S C -1.861 172.600 174.600 -0.231 0.000 1.334 17 S CA -0.918 57.199 58.200 -0.139 0.000 1.015 17 S CB 0.322 63.451 63.200 -0.118 0.000 0.912 17 S HN 0.560 nan 8.310 nan 0.000 0.541 18 P HA -0.015 nan 4.420 nan 0.000 0.216 18 P C 1.703 178.727 177.300 -0.461 0.000 1.150 18 P CA 1.628 64.264 63.100 -0.774 0.000 0.843 18 P CB -0.444 30.454 31.700 -1.336 0.000 0.787 19 G N -0.024 108.609 108.800 -0.279 0.000 2.418 19 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.217 19 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.217 19 G C 1.526 176.362 174.900 -0.106 0.000 1.158 19 G CA 0.559 45.568 45.100 -0.152 0.000 0.771 19 G HN 0.204 nan 8.290 nan 0.000 0.545 20 E N 0.005 120.143 120.200 -0.103 0.000 2.106 20 E HA -0.060 4.290 4.350 -0.001 0.000 0.192 20 E C 2.474 179.043 176.600 -0.052 0.000 0.984 20 E CA 0.430 56.791 56.400 -0.064 0.000 0.806 20 E CB -0.303 29.363 29.700 -0.056 0.000 0.750 20 E HN 0.381 nan 8.360 nan 0.000 0.458 21 L N 0.970 122.148 121.223 -0.075 0.000 2.046 21 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 21 L C 2.207 179.079 176.870 0.002 0.000 1.077 21 L CA 1.388 56.211 54.840 -0.029 0.000 0.747 21 L CB -0.626 41.417 42.059 -0.026 0.000 0.896 21 L HN 0.055 nan 8.230 nan 0.000 0.432 22 L N -0.717 120.499 121.223 -0.011 0.000 2.046 22 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 22 L C 2.516 179.389 176.870 0.007 0.000 1.077 22 L CA 1.548 56.400 54.840 0.021 0.000 0.747 22 L CB -0.623 41.447 42.059 0.020 0.000 0.896 22 L HN 0.351 nan 8.230 nan 0.000 0.432 23 E N -0.364 119.831 120.200 -0.010 0.000 2.110 23 E HA -0.252 4.097 4.350 -0.001 0.000 0.193 23 E C 2.262 178.869 176.600 0.012 0.000 0.988 23 E CA 1.060 57.457 56.400 -0.006 0.000 0.804 23 E CB -0.067 29.625 29.700 -0.015 0.000 0.745 23 E HN 0.562 nan 8.360 nan 0.000 0.458 24 Q N 0.217 120.025 119.800 0.013 0.000 2.084 24 Q HA -0.142 4.197 4.340 -0.001 0.000 0.202 24 Q C 2.311 178.334 176.000 0.038 0.000 0.978 24 Q CA 1.242 57.061 55.803 0.026 0.000 0.844 24 Q CB -0.182 28.568 28.738 0.020 0.000 0.898 24 Q HN 0.229 nan 8.270 nan 0.000 0.426 25 A N 1.653 124.495 122.820 0.036 0.000 1.883 25 A HA -0.248 4.071 4.320 -0.001 0.000 0.217 25 A C 1.774 179.387 177.584 0.048 0.000 1.186 25 A CA 1.857 53.919 52.037 0.041 0.000 0.624 25 A CB -0.619 18.405 19.000 0.039 0.000 0.822 25 A HN 0.296 nan 8.150 nan 0.000 0.444 26 N N 0.384 119.105 118.700 0.035 0.000 2.120 26 N HA -0.079 4.660 4.740 -0.001 0.000 0.188 26 N C 1.821 177.391 175.510 0.101 0.000 1.024 26 N CA 1.666 54.738 53.050 0.036 0.000 0.852 26 N CB -0.579 37.903 38.487 -0.008 0.000 1.003 26 N HN 0.473 nan 8.380 nan 0.000 0.424 27 A N 0.612 123.490 122.820 0.097 0.000 1.902 27 A HA 0.026 4.345 4.320 -0.001 0.000 0.217 27 A C 2.296 179.974 177.584 0.157 0.000 1.181 27 A CA 1.903 54.029 52.037 0.148 0.000 0.623 27 A CB -0.914 18.144 19.000 0.097 0.000 0.818 27 A HN 0.317 nan 8.150 nan 0.000 0.443 28 A N -0.334 122.553 122.820 0.111 0.000 1.898 28 A HA -0.005 4.315 4.320 -0.001 0.000 0.216 28 A C 2.177 179.844 177.584 0.138 0.000 1.181 28 A CA 1.434 53.530 52.037 0.097 0.000 0.620 28 A CB -0.573 18.469 19.000 0.070 0.000 0.819 28 A HN 0.463 nan 8.150 nan 0.000 0.442 29 L N -2.126 119.204 121.223 0.178 0.000 2.017 29 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 29 L C 2.477 179.593 176.870 0.410 0.000 1.073 29 L CA 1.476 56.488 54.840 0.286 0.000 0.745 29 L CB -0.528 41.646 42.059 0.191 0.000 0.894 29 L HN 0.450 nan 8.230 nan 0.000 0.432 30 F N 0.963 121.011 119.950 0.164 0.000 2.171 30 F HA -0.196 4.330 4.527 -0.001 0.000 0.300 30 F C 2.433 178.274 175.800 0.069 0.000 1.090 30 F CA 0.939 59.021 58.000 0.137 0.000 1.293 30 F CB -0.533 38.513 39.000 0.076 0.000 1.013 30 F HN 0.013 nan 8.300 nan 0.000 0.486 31 A N -0.369 122.472 122.820 0.035 0.000 2.076 31 A HA -0.211 4.109 4.320 -0.001 0.000 0.220 31 A C 2.343 179.863 177.584 -0.107 0.000 1.160 31 A CA 1.885 53.870 52.037 -0.087 0.000 0.653 31 A CB -1.345 17.650 19.000 -0.009 0.000 0.801 31 A HN 0.507 nan 8.150 nan 0.000 0.455 32 S N -1.216 114.450 115.700 -0.056 0.000 2.469 32 S HA 0.203 4.672 4.470 -0.001 0.000 0.238 32 S C 1.639 176.123 174.600 -0.193 0.000 0.998 32 S CA 1.306 59.444 58.200 -0.102 0.000 0.957 32 S CB -0.895 62.257 63.200 -0.080 0.000 0.764 32 S HN 2.003 nan 8.310 nan 0.000 0.514 33 G N 0.762 109.417 108.800 -0.243 0.000 2.168 33 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.257 33 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.257 33 G C 0.721 175.445 174.900 -0.293 0.000 0.997 33 G CA 0.571 45.511 45.100 -0.267 0.000 0.708 33 G HN 0.544 nan 8.290 nan 0.000 0.520 34 Q N -1.448 118.051 119.800 -0.502 0.000 2.384 34 Q HA 0.337 4.677 4.340 -0.001 0.000 0.207 34 Q C 0.332 175.894 176.000 -0.730 0.000 0.904 34 Q CA 0.785 56.119 55.803 -0.782 0.000 0.933 34 Q CB 0.397 28.364 28.738 -1.284 0.000 1.077 34 Q HN 0.613 nan 8.270 nan 0.000 0.522 35 F N -0.767 119.229 119.950 0.077 0.000 2.588 35 F HA 0.606 5.132 4.527 -0.001 0.000 0.310 35 F C 0.802 176.726 175.800 0.208 0.000 1.082 35 F CA -1.718 56.355 58.000 0.121 0.000 0.929 35 F CB 0.908 39.980 39.000 0.120 0.000 1.254 35 F HN -0.209 nan 8.300 nan 0.000 0.455 36 G N 0.414 109.424 108.800 0.350 0.000 2.442 36 G HA2 0.352 4.311 3.960 -0.001 0.000 0.249 36 G HA3 0.352 4.311 3.960 -0.001 0.000 0.249 36 G C 0.570 175.570 174.900 0.167 0.000 1.263 36 G CA -0.369 44.885 45.100 0.257 0.000 0.846 36 G HN 0.846 nan 8.290 nan 0.000 0.555 37 E N 1.916 122.066 120.200 -0.082 0.000 2.150 37 E HA -0.059 4.290 4.350 -0.001 0.000 0.193 37 E C 2.275 178.728 176.600 -0.244 0.000 0.985 37 E CA 1.400 57.484 56.400 -0.526 0.000 0.814 37 E CB -0.270 28.616 29.700 -1.356 0.000 0.752 37 E HN 0.421 nan 8.360 nan 0.000 0.466 38 A N 0.823 123.568 122.820 -0.126 0.000 2.121 38 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 38 A C 1.389 178.963 177.584 -0.016 0.000 1.154 38 A CA 1.460 53.457 52.037 -0.068 0.000 0.679 38 A CB -0.395 18.586 19.000 -0.032 0.000 0.795 38 A HN 0.162 nan 8.150 nan 0.000 0.458 39 D N -0.395 120.016 120.400 0.018 0.000 2.347 39 D HA 0.093 4.732 4.640 -0.001 0.000 0.213 39 D C 0.298 176.526 176.300 -0.120 0.000 0.985 39 D CA 0.398 54.413 54.000 0.026 0.000 0.879 39 D CB -0.013 40.842 40.800 0.092 0.000 0.919 39 D HN 0.457 nan 8.370 nan 0.000 0.526 40 I N 1.482 121.968 120.570 -0.141 0.000 2.308 40 I HA 0.112 4.282 4.170 -0.001 0.000 0.293 40 I C 0.214 176.235 176.117 -0.160 0.000 1.078 40 I CA -0.060 61.116 61.300 -0.207 0.000 1.292 40 I CB 0.478 38.381 38.000 -0.163 0.000 1.423 40 I HN -0.469 nan 8.210 nan 0.000 0.493 41 K N 5.084 125.370 120.400 -0.190 0.000 2.449 41 K HA 0.512 4.832 4.320 -0.001 0.000 0.257 41 K C -0.867 175.713 176.600 -0.034 0.000 0.989 41 K CA -0.359 55.864 56.287 -0.106 0.000 0.916 41 K CB 1.784 34.200 32.500 -0.140 0.000 1.136 41 K HN 0.466 nan 8.250 nan 0.000 0.439 42 S N 2.694 118.392 115.700 -0.003 0.000 2.566 42 S HA 0.583 5.052 4.470 -0.001 0.000 0.298 42 S C -0.850 173.784 174.600 0.058 0.000 1.083 42 S CA -1.080 57.136 58.200 0.026 0.000 0.978 42 S CB 1.431 64.638 63.200 0.013 0.000 1.073 42 S HN 0.612 nan 8.310 nan 0.000 0.491 43 R N 0.797 121.344 120.500 0.078 0.000 2.707 43 R HA 0.582 4.922 4.340 -0.001 0.000 0.272 43 R C -2.088 174.299 176.300 0.145 0.000 1.011 43 R CA -0.741 55.421 56.100 0.103 0.000 0.893 43 R CB 0.787 31.136 30.300 0.081 0.000 1.233 43 R HN 0.594 nan 8.270 nan 0.000 0.464 44 F N 1.133 121.084 119.950 0.002 0.000 2.529 44 F HA 0.587 5.113 4.527 -0.001 0.000 0.320 44 F C -1.345 174.454 175.800 -0.001 0.000 1.118 44 F CA -0.750 57.248 58.000 -0.003 0.000 0.915 44 F CB 2.013 41.008 39.000 -0.009 0.000 1.161 44 F HN 0.273 nan 8.300 nan 0.000 0.445 45 V N 4.468 124.195 119.914 -0.310 0.000 2.487 45 V HA 0.397 4.516 4.120 -0.001 0.000 0.298 45 V C -0.347 175.561 176.094 -0.311 0.000 1.028 45 V CA -0.715 61.487 62.300 -0.162 0.000 0.860 45 V CB 1.823 33.574 31.823 -0.120 0.000 0.991 45 V HN 0.811 nan 8.190 nan 0.000 0.427 46 T N 6.473 120.993 114.554 -0.057 0.000 2.771 46 T HA 0.531 4.881 4.350 -0.001 0.000 0.291 46 T C -0.099 174.571 174.700 -0.050 0.000 0.954 46 T CA -0.182 61.895 62.100 -0.039 0.000 1.045 46 T CB 0.455 69.388 68.868 0.107 0.000 0.917 46 T HN 0.368 nan 8.240 nan 0.000 0.484 47 L N 3.886 125.044 121.223 -0.109 0.000 2.260 47 L HA 0.324 4.664 4.340 -0.001 0.000 0.289 47 L C 1.376 178.306 176.870 0.100 0.000 1.057 47 L CA -0.500 54.321 54.840 -0.033 0.000 0.811 47 L CB 0.822 42.809 42.059 -0.119 0.000 1.184 47 L HN 0.634 nan 8.230 nan 0.000 0.429 48 E N 2.476 122.762 120.200 0.143 0.000 2.340 48 E HA 0.115 4.465 4.350 -0.001 0.000 0.194 48 E C 0.428 177.131 176.600 0.171 0.000 0.996 48 E CA 0.215 56.724 56.400 0.182 0.000 0.869 48 E CB 0.764 30.517 29.700 0.088 0.000 0.835 48 E HN 0.616 nan 8.360 nan 0.000 0.493 49 A N 1.362 124.273 122.820 0.151 0.000 2.360 49 A HA 0.527 4.847 4.320 -0.001 0.000 0.309 49 A C -1.075 176.575 177.584 0.109 0.000 1.311 49 A CA -0.672 51.381 52.037 0.027 0.000 0.805 49 A CB -0.120 18.888 19.000 0.014 0.000 1.144 49 A HN 0.164 nan 8.150 nan 0.000 0.486 50 Y N 0.078 120.386 120.300 0.013 0.000 2.571 50 Y HA 0.901 5.451 4.550 -0.000 0.000 0.341 50 Y C -0.686 175.259 175.900 0.075 0.000 1.076 50 Y CA -1.490 56.641 58.100 0.053 0.000 1.029 50 Y CB 1.342 39.800 38.460 -0.004 0.000 1.308 50 Y HN 0.447 nan 8.280 nan 0.000 0.461 51 R N 1.837 122.479 120.500 0.236 0.000 2.668 51 R HA 0.390 4.729 4.340 -0.001 0.000 0.272 51 R C -1.847 174.594 176.300 0.233 0.000 1.019 51 R CA -0.904 55.291 56.100 0.157 0.000 0.894 51 R CB 2.396 32.726 30.300 0.049 0.000 1.228 51 R HN 0.996 nan 8.270 nan 0.000 0.460 52 Q N 0.815 120.731 119.800 0.194 0.000 2.290 52 Q HA 0.481 4.820 4.340 -0.001 0.000 0.269 52 Q C 0.153 176.191 176.000 0.064 0.000 1.016 52 Q CA 0.117 55.999 55.803 0.131 0.000 0.754 52 Q CB 1.637 30.501 28.738 0.211 0.000 1.247 52 Q HN 0.834 nan 8.270 nan 0.000 0.451 53 G N 1.978 110.790 108.800 0.020 0.000 2.564 53 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.273 53 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.273 53 G C 0.450 175.358 174.900 0.014 0.000 1.242 53 G CA 0.561 45.666 45.100 0.009 0.000 0.951 53 G HN 0.991 nan 8.290 nan 0.000 0.564 54 T N -2.303 112.257 114.554 0.010 0.000 2.986 54 T HA 0.694 5.044 4.350 -0.001 0.000 0.264 54 T C 1.152 175.858 174.700 0.010 0.000 0.964 54 T CA 1.337 63.442 62.100 0.008 0.000 0.895 54 T CB 0.216 69.086 68.868 0.002 0.000 1.163 54 T HN 2.144 nan 8.240 nan 0.000 0.517 55 A N 1.105 123.934 122.820 0.014 0.000 2.425 55 A HA 0.778 5.097 4.320 -0.001 0.000 0.242 55 A C 1.808 179.402 177.584 0.017 0.000 1.077 55 A CA 0.097 52.143 52.037 0.015 0.000 0.781 55 A CB -0.099 18.911 19.000 0.018 0.000 1.020 55 A HN 0.672 nan 8.150 nan 0.000 0.494 56 A N 1.798 124.626 122.820 0.013 0.000 2.121 56 A HA 0.216 4.535 4.320 -0.001 0.000 0.218 56 A C 1.181 178.775 177.584 0.018 0.000 1.154 56 A CA 1.031 53.075 52.037 0.012 0.000 0.679 56 A CB -0.719 18.285 19.000 0.006 0.000 0.795 56 A HN 1.357 nan 8.150 nan 0.000 0.458 57 V N 1.465 121.394 119.914 0.025 0.000 2.763 57 V HA 0.067 4.186 4.120 -0.001 0.000 0.306 57 V C -0.165 175.957 176.094 0.046 0.000 1.059 57 V CA -0.493 61.827 62.300 0.032 0.000 1.138 57 V CB 0.433 32.276 31.823 0.032 0.000 0.940 57 V HN 0.502 nan 8.190 nan 0.000 0.489 58 E N 6.570 126.800 120.200 0.049 0.000 2.324 58 E HA 0.371 4.720 4.350 -0.001 0.000 0.271 58 E C -0.347 176.305 176.600 0.088 0.000 1.028 58 E CA 0.205 56.647 56.400 0.070 0.000 0.890 58 E CB 0.762 30.498 29.700 0.060 0.000 1.004 58 E HN 0.597 nan 8.360 nan 0.000 0.431 59 R N 0.633 121.211 120.500 0.130 0.000 2.771 59 R HA 0.762 5.102 4.340 -0.001 0.000 0.274 59 R C -0.905 175.482 176.300 0.146 0.000 0.987 59 R CA -0.829 55.351 56.100 0.133 0.000 0.908 59 R CB 2.146 32.536 30.300 0.150 0.000 1.213 59 R HN 0.531 nan 8.270 nan 0.000 0.468 60 A N 1.398 124.268 122.820 0.083 0.000 2.384 60 A HA 0.815 5.134 4.320 -0.001 0.000 0.312 60 A C -1.604 176.013 177.584 0.055 0.000 1.113 60 A CA -0.624 51.390 52.037 -0.038 0.000 0.779 60 A CB 1.089 20.049 19.000 -0.067 0.000 1.307 60 A HN 0.725 nan 8.150 nan 0.000 0.436 61 Y N -1.089 119.153 120.300 -0.097 0.000 2.625 61 Y HA 0.799 5.348 4.550 -0.001 0.000 0.338 61 Y C -1.714 174.145 175.900 -0.067 0.000 1.123 61 Y CA -1.774 56.291 58.100 -0.057 0.000 1.046 61 Y CB 1.328 39.767 38.460 -0.035 0.000 1.299 61 Y HN 0.760 nan 8.280 nan 0.000 0.464 62 L N 2.830 124.189 121.223 0.227 0.000 2.438 62 L HA 0.635 4.974 4.340 -0.001 0.000 0.270 62 L C -1.864 175.134 176.870 0.212 0.000 0.972 62 L CA -0.361 54.554 54.840 0.125 0.000 0.831 62 L CB 1.824 43.923 42.059 0.067 0.000 1.273 62 L HN 1.007 nan 8.230 nan 0.000 0.405 63 H N 3.612 122.720 119.070 0.064 0.000 2.851 63 H HA 0.923 5.479 4.556 -0.000 0.000 0.372 63 H C -1.575 173.754 175.328 0.001 0.000 1.158 63 H CA 0.054 56.129 56.048 0.044 0.000 1.159 63 H CB 2.069 31.870 29.762 0.065 0.000 1.757 63 H HN 0.886 nan 8.280 nan 0.000 0.546 64 A N 2.769 125.161 122.820 -0.713 0.000 2.435 64 A HA 0.566 4.886 4.320 -0.001 0.000 0.304 64 A C -1.230 175.976 177.584 -0.630 0.000 1.064 64 A CA -0.484 51.251 52.037 -0.503 0.000 0.727 64 A CB 0.954 19.821 19.000 -0.223 0.000 1.284 64 A HN 0.801 nan 8.150 nan 0.000 0.415 65 C N 3.275 122.397 119.300 -0.297 0.000 2.316 65 C HA 0.678 5.138 4.460 -0.001 0.000 0.324 65 C C -0.867 174.087 174.990 -0.061 0.000 1.226 65 C CA -0.559 58.381 59.018 -0.129 0.000 1.450 65 C CB -0.571 27.166 27.740 -0.006 0.000 2.123 65 C HN 0.915 nan 8.230 nan 0.000 0.454 66 L N 6.150 127.345 121.223 -0.046 0.000 2.265 66 L HA 0.550 4.890 4.340 -0.001 0.000 0.288 66 L C 0.054 176.920 176.870 -0.007 0.000 1.058 66 L CA 0.864 55.688 54.840 -0.026 0.000 0.809 66 L CB 1.437 43.483 42.059 -0.022 0.000 1.179 66 L HN 0.738 nan 8.230 nan 0.000 0.429 67 S N 6.707 122.409 115.700 0.004 0.000 2.438 67 S HA 0.668 5.137 4.470 -0.001 0.000 0.316 67 S C -0.240 174.344 174.600 -0.026 0.000 1.084 67 S CA -0.574 57.631 58.200 0.008 0.000 1.107 67 S CB 0.605 63.828 63.200 0.038 0.000 0.981 67 S HN 0.620 nan 8.310 nan 0.000 0.466 68 I N 0.113 120.662 120.570 -0.035 0.000 3.067 68 I HA 0.633 4.802 4.170 -0.001 0.000 0.312 68 I C -0.855 175.207 176.117 -0.091 0.000 1.073 68 I CA -1.497 59.772 61.300 -0.052 0.000 1.016 68 I CB 0.989 39.011 38.000 0.036 0.000 1.227 68 I HN 0.343 nan 8.210 nan 0.000 0.456 69 L N 2.233 123.386 121.223 -0.117 0.000 2.417 69 L HA 0.202 4.541 4.340 -0.001 0.000 0.268 69 L C -0.169 176.666 176.870 -0.058 0.000 1.158 69 L CA -0.522 54.235 54.840 -0.139 0.000 0.819 69 L CB 0.348 42.309 42.059 -0.163 0.000 1.112 69 L HN 0.700 nan 8.230 nan 0.000 0.458 70 D N 1.151 121.522 120.400 -0.049 0.000 2.390 70 D HA 0.251 4.891 4.640 -0.001 0.000 0.236 70 D C 0.943 177.234 176.300 -0.014 0.000 1.189 70 D CA 0.340 54.328 54.000 -0.021 0.000 0.887 70 D CB 0.983 41.774 40.800 -0.014 0.000 1.198 70 D HN 0.732 nan 8.370 nan 0.000 0.444 71 G N 0.039 108.835 108.800 -0.006 0.000 2.336 71 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.194 71 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.194 71 G C 0.250 175.148 174.900 -0.002 0.000 0.999 71 G CA -0.423 44.675 45.100 -0.003 0.000 0.669 71 G HN 0.578 nan 8.290 nan 0.000 0.482 72 R N 1.578 122.079 120.500 0.001 0.000 2.577 72 R HA 0.529 4.869 4.340 -0.001 0.000 0.269 72 R C 0.168 176.468 176.300 -0.000 0.000 1.084 72 R CA -0.062 56.038 56.100 0.001 0.000 1.163 72 R CB 0.302 30.607 30.300 0.009 0.000 1.100 72 R HN 0.587 nan 8.270 nan 0.000 0.547 73 D N -0.634 119.764 120.400 -0.003 0.000 2.387 73 D HA 0.244 4.884 4.640 -0.001 0.000 0.251 73 D C 0.798 177.098 176.300 0.001 0.000 1.141 73 D CA -0.421 53.578 54.000 -0.003 0.000 0.987 73 D CB 0.462 41.258 40.800 -0.006 0.000 1.116 73 D HN 0.351 nan 8.370 nan 0.000 0.491 74 A N 0.727 123.548 122.820 0.001 0.000 1.908 74 A HA -0.041 4.279 4.320 -0.001 0.000 0.218 74 A C 2.174 179.760 177.584 0.003 0.000 1.181 74 A CA 2.637 54.676 52.037 0.003 0.000 0.627 74 A CB -1.388 17.614 19.000 0.002 0.000 0.818 74 A HN 0.735 nan 8.150 nan 0.000 0.445 75 A N -1.128 121.692 122.820 -0.000 0.000 1.902 75 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 75 A C 2.315 179.898 177.584 -0.002 0.000 1.181 75 A CA 2.352 54.388 52.037 -0.002 0.000 0.623 75 A CB -1.320 17.676 19.000 -0.006 0.000 0.818 75 A HN 0.444 nan 8.150 nan 0.000 0.443 76 T N -0.188 114.363 114.554 -0.004 0.000 2.684 76 T HA -0.163 4.187 4.350 -0.001 0.000 0.267 76 T C 2.068 176.777 174.700 0.014 0.000 1.036 76 T CA 1.649 63.747 62.100 -0.004 0.000 1.148 76 T CB -0.259 68.602 68.868 -0.012 0.000 0.863 76 T HN 0.533 nan 8.240 nan 0.000 0.436 77 R N 0.768 121.280 120.500 0.019 0.000 2.073 77 R HA -0.066 4.273 4.340 -0.001 0.000 0.234 77 R C 2.720 179.035 176.300 0.026 0.000 1.134 77 R CA 1.093 57.210 56.100 0.029 0.000 0.952 77 R CB -0.343 29.970 30.300 0.023 0.000 0.850 77 R HN 0.332 nan 8.270 nan 0.000 0.433 78 Q N 1.112 120.922 119.800 0.017 0.000 2.061 78 Q HA -0.146 4.194 4.340 -0.001 0.000 0.204 78 Q C 1.976 177.986 176.000 0.017 0.000 0.984 78 Q CA 2.113 57.925 55.803 0.015 0.000 0.846 78 Q CB -0.121 28.623 28.738 0.010 0.000 0.902 78 Q HN 0.343 nan 8.270 nan 0.000 0.421 79 A N 0.818 123.647 122.820 0.014 0.000 1.933 79 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 79 A C 2.330 179.929 177.584 0.027 0.000 1.175 79 A CA 1.153 53.199 52.037 0.014 0.000 0.628 79 A CB -0.680 18.322 19.000 0.003 0.000 0.814 79 A HN 0.418 nan 8.150 nan 0.000 0.444 80 L N -0.694 120.554 121.223 0.041 0.000 2.042 80 L HA -0.154 4.185 4.340 -0.001 0.000 0.210 80 L C 2.843 179.743 176.870 0.050 0.000 1.076 80 L CA 1.218 56.099 54.840 0.069 0.000 0.749 80 L CB -0.812 41.311 42.059 0.107 0.000 0.893 80 L HN 0.491 nan 8.230 nan 0.000 0.432 81 G N -0.582 108.239 108.800 0.035 0.000 2.418 81 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.217 81 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.217 81 G C 1.475 176.387 174.900 0.020 0.000 1.158 81 G CA 0.822 45.936 45.100 0.022 0.000 0.771 81 G HN 0.307 nan 8.290 nan 0.000 0.545 82 E N 1.062 121.275 120.200 0.021 0.000 2.072 82 E HA -0.055 4.294 4.350 -0.001 0.000 0.191 82 E C 2.725 179.338 176.600 0.021 0.000 0.985 82 E CA 1.402 57.813 56.400 0.019 0.000 0.801 82 E CB -0.525 29.185 29.700 0.015 0.000 0.750 82 E HN 0.279 nan 8.360 nan 0.000 0.452 83 S N -0.014 115.702 115.700 0.026 0.000 2.356 83 S HA -0.105 4.364 4.470 -0.001 0.000 0.223 83 S C 1.919 176.538 174.600 0.031 0.000 1.032 83 S CA 1.248 59.465 58.200 0.030 0.000 1.005 83 S CB -0.346 62.877 63.200 0.039 0.000 0.867 83 S HN 0.270 nan 8.310 nan 0.000 0.449 84 L N 0.369 121.610 121.223 0.031 0.000 2.083 84 L HA -0.140 4.199 4.340 -0.001 0.000 0.209 84 L C 2.716 179.596 176.870 0.018 0.000 1.083 84 L CA 0.816 55.670 54.840 0.024 0.000 0.752 84 L CB -0.561 41.506 42.059 0.013 0.000 0.899 84 L HN 0.454 nan 8.230 nan 0.000 0.433 85 C N 0.411 119.721 119.300 0.016 0.000 2.425 85 C HA -0.161 4.299 4.460 -0.001 0.000 0.277 85 C C 2.624 177.628 174.990 0.022 0.000 1.280 85 C CA 1.089 60.117 59.018 0.018 0.000 1.744 85 C CB -0.623 27.129 27.740 0.019 0.000 1.989 85 C HN 0.513 nan 8.230 nan 0.000 0.491 86 E N -0.306 119.907 120.200 0.022 0.000 2.051 86 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 86 E C 2.178 178.792 176.600 0.023 0.000 0.991 86 E CA 1.649 58.061 56.400 0.021 0.000 0.799 86 E CB -0.116 29.595 29.700 0.019 0.000 0.748 86 E HN 0.550 nan 8.360 nan 0.000 0.449 87 V N 1.475 121.404 119.914 0.026 0.000 2.255 87 V HA -0.280 3.839 4.120 -0.001 0.000 0.247 87 V C 2.323 178.435 176.094 0.031 0.000 1.051 87 V CA 1.611 63.928 62.300 0.028 0.000 1.018 87 V CB -0.478 31.364 31.823 0.032 0.000 0.641 87 V HN 0.258 nan 8.190 nan 0.000 0.445 88 L N -0.058 121.185 121.223 0.033 0.000 2.027 88 L HA -0.117 4.223 4.340 -0.001 0.000 0.206 88 L C 2.772 179.666 176.870 0.040 0.000 1.074 88 L CA 1.565 56.431 54.840 0.042 0.000 0.745 88 L CB -0.878 41.203 42.059 0.036 0.000 0.898 88 L HN 0.347 nan 8.230 nan 0.000 0.433 89 A N 0.450 123.291 122.820 0.034 0.000 1.908 89 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 89 A C 2.373 179.974 177.584 0.028 0.000 1.181 89 A CA 1.837 53.893 52.037 0.032 0.000 0.627 89 A CB -1.347 17.670 19.000 0.028 0.000 0.818 89 A HN 0.466 nan 8.150 nan 0.000 0.445 90 G N -0.911 107.903 108.800 0.025 0.000 2.448 90 G HA2 0.059 4.019 3.960 -0.001 0.000 0.219 90 G HA3 0.059 4.019 3.960 -0.001 0.000 0.219 90 G C 1.486 176.398 174.900 0.020 0.000 1.127 90 G CA 1.203 46.316 45.100 0.020 0.000 0.766 90 G HN 0.837 nan 8.290 nan 0.000 0.552 91 A N -0.213 122.622 122.820 0.025 0.000 2.123 91 A HA 0.445 4.764 4.320 -0.001 0.000 0.214 91 A C 1.011 178.610 177.584 0.025 0.000 1.152 91 A CA 0.042 52.093 52.037 0.024 0.000 0.728 91 A CB 0.106 19.125 19.000 0.032 0.000 0.814 91 A HN 0.142 nan 8.150 nan 0.000 0.464 92 V N 0.676 120.608 119.914 0.029 0.000 2.479 92 V HA 0.268 4.388 4.120 -0.001 0.000 0.281 92 V C 1.423 177.529 176.094 0.020 0.000 1.031 92 V CA 0.492 62.809 62.300 0.028 0.000 1.038 92 V CB 0.688 32.530 31.823 0.032 0.000 0.981 92 V HN 0.458 nan 8.190 nan 0.000 0.478 93 A N 3.970 126.800 122.820 0.016 0.000 1.997 93 A HA 0.674 4.993 4.320 -0.001 0.000 0.212 93 A C 1.087 178.680 177.584 0.014 0.000 1.178 93 A CA 0.917 52.962 52.037 0.012 0.000 0.698 93 A CB 0.095 19.100 19.000 0.008 0.000 0.842 93 A HN 1.350 nan 8.150 nan 0.000 0.458 94 G N -3.335 105.474 108.800 0.015 0.000 2.343 94 G HA2 0.562 4.522 3.960 -0.001 0.000 0.289 94 G HA3 0.562 4.522 3.960 -0.001 0.000 0.289 94 G C -0.355 174.554 174.900 0.014 0.000 1.295 94 G CA 0.039 45.149 45.100 0.016 0.000 0.869 94 G HN 1.857 nan 8.290 nan 0.000 0.522 95 G N -1.722 107.089 108.800 0.017 0.000 2.282 95 G HA2 0.685 4.645 3.960 -0.001 0.000 0.274 95 G HA3 0.685 4.645 3.960 -0.001 0.000 0.274 95 G C 0.774 175.691 174.900 0.028 0.000 1.718 95 G CA 1.343 46.452 45.100 0.015 0.000 0.927 95 G HN 2.861 nan 8.290 nan 0.000 0.733 96 G N 0.968 109.791 108.800 0.039 0.000 2.645 96 G HA2 0.027 3.987 3.960 -0.001 0.000 0.246 96 G HA3 0.027 3.987 3.960 -0.001 0.000 0.246 96 G C 0.383 175.307 174.900 0.041 0.000 1.322 96 G CA 0.612 45.743 45.100 0.051 0.000 0.898 96 G HN 1.203 nan 8.290 nan 0.000 0.573 97 E N 1.173 121.399 120.200 0.043 0.000 2.548 97 E HA 0.218 4.567 4.350 -0.001 0.000 0.206 97 E C 0.929 177.549 176.600 0.032 0.000 1.005 97 E CA 0.566 56.986 56.400 0.033 0.000 0.951 97 E CB 0.732 30.450 29.700 0.030 0.000 1.035 97 E HN 0.669 nan 8.360 nan 0.000 0.470 98 E N -0.363 119.859 120.200 0.037 0.000 2.447 98 E HA 0.537 4.887 4.350 -0.001 0.000 0.258 98 E C 0.181 176.803 176.600 0.036 0.000 0.916 98 E CA -1.073 55.348 56.400 0.035 0.000 0.846 98 E CB 0.800 30.523 29.700 0.039 0.000 1.517 98 E HN 0.026 nan 8.360 nan 0.000 0.418 99 G N 0.023 108.843 108.800 0.034 0.000 2.636 99 G HA2 0.326 4.286 3.960 -0.001 0.000 0.246 99 G HA3 0.326 4.286 3.960 -0.001 0.000 0.246 99 G C -0.469 174.458 174.900 0.046 0.000 1.216 99 G CA -0.346 44.775 45.100 0.034 0.000 0.854 99 G HN 0.115 nan 8.290 nan 0.000 0.572 100 V N 1.553 121.495 119.914 0.046 0.000 2.370 100 V HA 0.208 4.327 4.120 -0.001 0.000 0.283 100 V C 0.243 176.377 176.094 0.066 0.000 1.023 100 V CA -0.518 61.819 62.300 0.061 0.000 0.857 100 V CB 1.263 33.116 31.823 0.050 0.000 0.985 100 V HN 0.747 nan 8.190 nan 0.000 0.443 101 Q N 3.236 123.088 119.800 0.086 0.000 2.296 101 Q HA 0.429 4.769 4.340 -0.001 0.000 0.262 101 Q C -0.852 175.208 176.000 0.099 0.000 0.981 101 Q CA -0.174 55.674 55.803 0.074 0.000 0.905 101 Q CB 1.760 30.525 28.738 0.046 0.000 1.186 101 Q HN 0.581 nan 8.270 nan 0.000 0.399 102 V N 2.379 122.339 119.914 0.078 0.000 2.495 102 V HA 0.503 4.623 4.120 -0.001 0.000 0.298 102 V C -0.240 175.905 176.094 0.085 0.000 1.031 102 V CA -0.535 61.817 62.300 0.086 0.000 0.871 102 V CB 1.737 33.597 31.823 0.062 0.000 0.988 102 V HN 0.905 nan 8.190 nan 0.000 0.432 103 S N 3.218 118.993 115.700 0.125 0.000 2.564 103 S HA 0.891 5.360 4.470 -0.001 0.000 0.274 103 S C -1.227 173.422 174.600 0.082 0.000 1.124 103 S CA -0.812 57.475 58.200 0.145 0.000 0.869 103 S CB 2.172 65.504 63.200 0.220 0.000 1.105 103 S HN 0.452 nan 8.310 nan 0.000 0.472 104 V N 1.526 121.460 119.914 0.034 0.000 2.569 104 V HA 0.499 4.619 4.120 -0.001 0.000 0.301 104 V C -0.342 175.753 176.094 0.002 0.000 1.044 104 V CA -0.550 61.709 62.300 -0.068 0.000 0.874 104 V CB 1.405 33.200 31.823 -0.046 0.000 1.002 104 V HN 1.034 nan 8.190 nan 0.000 0.424 105 E N 3.663 123.858 120.200 -0.008 0.000 2.266 105 E HA 0.620 4.970 4.350 -0.001 0.000 0.277 105 E C -1.422 175.183 176.600 0.008 0.000 1.018 105 E CA -0.479 55.953 56.400 0.054 0.000 0.840 105 E CB 1.885 31.663 29.700 0.129 0.000 1.082 105 E HN 0.479 nan 8.360 nan 0.000 0.395 106 V N 5.569 125.496 119.914 0.020 0.000 2.409 106 V HA 0.424 4.544 4.120 -0.001 0.000 0.291 106 V C -0.135 175.971 176.094 0.020 0.000 1.020 106 V CA -0.652 61.658 62.300 0.017 0.000 0.848 106 V CB 1.024 32.860 31.823 0.023 0.000 0.990 106 V HN 0.719 nan 8.190 nan 0.000 0.430 107 R N 3.071 123.580 120.500 0.016 0.000 2.854 107 R HA 0.834 5.173 4.340 -0.001 0.000 0.271 107 R C -0.798 175.504 176.300 0.003 0.000 0.996 107 R CA -0.923 55.185 56.100 0.013 0.000 0.961 107 R CB 2.481 32.791 30.300 0.018 0.000 1.182 107 R HN 0.571 nan 8.270 nan 0.000 0.479 111 R N 3.019 123.526 120.500 0.011 0.000 2.081 111 R HA -0.083 4.256 4.340 -0.001 0.000 0.235 111 R C 1.718 178.060 176.300 0.070 0.000 1.131 111 R CA 2.042 58.157 56.100 0.025 0.000 0.960 111 R CB -0.114 30.186 30.300 -0.000 0.000 0.856 111 R HN 0.481 nan 8.270 nan 0.000 0.436 112 A N 0.191 123.041 122.820 0.049 0.000 2.019 112 A HA -0.135 4.185 4.320 -0.001 0.000 0.219 112 A C 1.944 179.562 177.584 0.056 0.000 1.164 112 A CA 1.832 53.897 52.037 0.045 0.000 0.644 112 A CB -0.286 18.732 19.000 0.030 0.000 0.805 112 A HN 0.579 nan 8.150 nan 0.000 0.449 113 S N -3.057 112.687 115.700 0.075 0.000 2.539 113 S HA 0.220 4.690 4.470 -0.001 0.000 0.221 113 S C 0.193 174.855 174.600 0.103 0.000 0.987 113 S CA -0.501 57.741 58.200 0.069 0.000 0.929 113 S CB -0.411 62.821 63.200 0.054 0.000 0.832 113 S HN 0.356 nan 8.310 nan 0.000 0.492 114 Y N 3.378 123.675 120.300 -0.006 0.000 2.496 114 Y HA 0.538 5.087 4.550 -0.001 0.000 0.334 114 Y C 0.246 176.140 175.900 -0.011 0.000 1.080 114 Y CA -0.970 57.125 58.100 -0.007 0.000 1.355 114 Y CB 0.154 38.607 38.460 -0.012 0.000 1.193 114 Y HN 0.366 nan 8.280 nan 0.000 0.523 115 A N 7.416 130.012 122.820 -0.373 0.000 2.324 115 A HA 0.795 5.115 4.320 -0.001 0.000 0.330 115 A C -1.063 176.289 177.584 -0.386 0.000 1.165 115 A CA -0.827 51.060 52.037 -0.249 0.000 0.813 115 A CB 0.769 19.680 19.000 -0.149 0.000 1.197 115 A HN 0.765 nan 8.150 nan 0.000 0.484 116 K N 1.172 121.468 120.400 -0.173 0.000 2.546 116 K HA 0.810 5.129 4.320 -0.001 0.000 0.264 116 K C -1.148 175.540 176.600 0.146 0.000 0.937 116 K CA -0.874 55.371 56.287 -0.071 0.000 0.833 116 K CB 2.086 34.473 32.500 -0.188 0.000 1.378 116 K HN 0.670 nan 8.250 nan 0.000 0.432 117 R N 1.218 121.878 120.500 0.266 0.000 2.680 117 R HA 0.418 4.758 4.340 -0.001 0.000 0.269 117 R C -1.760 174.626 176.300 0.143 0.000 1.026 117 R CA -0.853 55.380 56.100 0.223 0.000 0.889 117 R CB 2.602 32.955 30.300 0.088 0.000 1.241 117 R HN 0.464 nan 8.270 nan 0.000 0.463 118 V N 3.362 123.254 119.914 -0.036 0.000 2.370 118 V HA 0.344 4.463 4.120 -0.001 0.000 0.283 118 V C -0.332 175.719 176.094 -0.071 0.000 1.023 118 V CA -0.741 61.468 62.300 -0.151 0.000 0.857 118 V CB 1.725 33.337 31.823 -0.353 0.000 0.985 118 V HN 0.444 nan 8.190 nan 0.000 0.443 119 V N 5.334 125.221 119.914 -0.045 0.000 2.334 119 V HA 0.529 4.648 4.120 -0.001 0.000 0.267 119 V C 0.852 176.922 176.094 -0.039 0.000 1.040 119 V CA -0.391 61.891 62.300 -0.029 0.000 0.866 119 V CB 1.036 32.851 31.823 -0.014 0.000 1.019 119 V HN 0.994 nan 8.190 nan 0.000 0.468 120 A N 5.306 128.102 122.820 -0.039 0.000 2.386 120 A HA 0.514 4.834 4.320 -0.001 0.000 0.246 120 A C 0.531 178.096 177.584 -0.031 0.000 1.089 120 A CA -0.063 51.949 52.037 -0.042 0.000 0.790 120 A CB 0.226 19.205 19.000 -0.036 0.000 1.042 120 A HN 0.831 nan 8.150 nan 0.000 0.497 121 R N 0.000 120.482 120.500 -0.031 0.000 2.786 121 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 121 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 121 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 121 R HN 0.000 nan 8.270 nan 0.000 0.535