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_E 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 0.000 175.518 175.510 0.014 0.000 1.280 -5 N CA 0.000 53.059 53.050 0.016 0.000 0.885 -5 N CB 0.000 38.533 38.487 0.077 0.000 1.341 -4 L N 2.681 123.793 121.223 -0.184 0.000 2.552 -4 L HA 0.083 4.423 4.340 0.000 0.000 0.227 -4 L C 1.121 177.914 176.870 -0.128 0.000 1.146 -4 L CA 0.689 55.422 54.840 -0.178 0.000 0.858 -4 L CB -0.253 41.655 42.059 -0.252 0.000 0.969 -4 L HN 0.551 nan 8.230 nan 0.000 0.451 -3 Y N -1.521 118.853 120.300 0.124 0.000 2.420 -3 Y HA -0.045 4.505 4.550 0.000 0.000 0.292 -3 Y C 1.170 177.183 175.900 0.188 0.000 1.119 -3 Y CA -0.629 57.550 58.100 0.133 0.000 1.229 -3 Y CB 0.061 38.596 38.460 0.126 0.000 1.026 -3 Y HN -0.009 nan 8.280 nan 0.000 0.554 -2 F N 2.591 122.643 119.950 0.169 0.000 2.538 -2 F HA 0.028 4.555 4.527 0.000 0.000 0.382 -2 F C 0.821 176.695 175.800 0.124 0.000 1.069 -2 F CA -0.478 57.599 58.000 0.129 0.000 1.138 -2 F CB 0.617 39.668 39.000 0.086 0.000 1.068 -2 F HN 0.053 nan 8.300 nan 0.000 0.556 -1 Q N 4.637 124.356 119.800 -0.134 0.000 2.245 -1 Q HA 0.265 4.605 4.340 0.000 0.000 0.236 -1 Q C 1.146 176.964 176.000 -0.304 0.000 0.842 -1 Q CA 0.548 56.207 55.803 -0.240 0.000 0.945 -1 Q CB 0.367 29.088 28.738 -0.029 0.000 1.122 -1 Q HN 0.999 nan 8.270 nan 0.000 0.506 3 H N 0.647 119.638 119.070 -0.131 0.000 2.459 3 H HA 0.575 5.132 4.556 0.000 0.000 0.332 3 H C -0.791 174.491 175.328 -0.075 0.000 1.094 3 H CA -0.526 55.481 56.048 -0.068 0.000 1.224 3 H CB 2.671 32.424 29.762 -0.015 0.000 1.449 3 H HN 0.283 nan 8.280 nan 0.000 0.484 4 L N 4.064 125.317 121.223 0.051 0.000 2.381 4 L HA 0.372 4.712 4.340 0.000 0.000 0.274 4 L C -1.374 175.511 176.870 0.026 0.000 0.988 4 L CA -0.632 54.214 54.840 0.010 0.000 0.824 4 L CB 1.586 43.632 42.059 -0.022 0.000 1.263 4 L HN 0.288 nan 8.230 nan 0.000 0.410 5 V N 6.652 126.566 119.914 0.001 0.000 2.409 5 V HA 0.505 4.625 4.120 0.000 0.000 0.291 5 V C -0.020 176.040 176.094 -0.057 0.000 1.020 5 V CA -0.394 61.901 62.300 -0.010 0.000 0.848 5 V CB 1.532 33.353 31.823 -0.003 0.000 0.990 5 V HN 0.618 nan 8.190 nan 0.000 0.430 6 I N 4.341 124.872 120.570 -0.066 0.000 2.354 6 I HA 0.484 4.655 4.170 0.000 0.000 0.292 6 I C 0.024 175.949 176.117 -0.319 0.000 0.989 6 I CA -0.353 60.867 61.300 -0.134 0.000 1.188 6 I CB 1.626 39.617 38.000 -0.015 0.000 1.342 6 I HN 0.598 nan 8.210 nan 0.000 0.457 7 E N 5.138 125.185 120.200 -0.255 0.000 2.187 7 E HA 0.745 5.095 4.350 0.000 0.000 0.268 7 E C -1.018 175.389 176.600 -0.322 0.000 0.896 7 E CA -0.800 55.425 56.400 -0.293 0.000 0.766 7 E CB 2.415 32.089 29.700 -0.044 0.000 1.142 7 E HN 0.678 nan 8.360 nan 0.000 0.408 8 A N 2.065 124.596 122.820 -0.482 0.000 2.398 8 A HA 0.477 4.797 4.320 0.000 0.000 0.301 8 A C -0.054 177.276 177.584 -0.423 0.000 1.041 8 A CA -0.908 50.907 52.037 -0.370 0.000 0.711 8 A CB 1.015 19.889 19.000 -0.209 0.000 1.240 8 A HN 0.615 nan 8.150 nan 0.000 0.420 9 T N 0.147 114.305 114.554 -0.660 0.000 2.932 9 T HA 0.388 4.738 4.350 0.000 0.000 0.312 9 T C 1.352 175.753 174.700 -0.498 0.000 1.071 9 T CA 0.169 61.703 62.100 -0.944 0.000 1.128 9 T CB 1.064 68.937 68.868 -1.658 0.000 0.984 9 T HN 1.499 nan 8.240 nan 0.000 0.549 10 A N 2.585 125.213 122.820 -0.320 0.000 2.070 10 A HA -0.083 4.237 4.320 0.000 0.000 0.220 10 A C 2.097 179.663 177.584 -0.030 0.000 1.159 10 A CA 1.197 53.204 52.037 -0.049 0.000 0.656 10 A CB -0.781 18.273 19.000 0.090 0.000 0.800 10 A HN 0.962 nan 8.150 nan 0.000 0.453 11 N N -0.351 118.305 118.700 -0.074 0.000 2.383 11 N HA 0.085 4.825 4.740 0.000 0.000 0.192 11 N C 0.066 175.546 175.510 -0.050 0.000 1.141 11 N CA -0.207 52.836 53.050 -0.012 0.000 0.851 11 N CB -0.526 38.002 38.487 0.069 0.000 0.976 11 N HN 0.338 nan 8.380 nan 0.000 0.465 12 L N 1.532 122.696 121.223 -0.098 0.000 2.360 12 L HA 0.252 4.592 4.340 0.000 0.000 0.276 12 L C -0.091 176.774 176.870 -0.008 0.000 1.121 12 L CA -0.138 54.665 54.840 -0.061 0.000 0.845 12 L CB 0.467 42.476 42.059 -0.082 0.000 1.143 12 L HN 0.038 nan 8.230 nan 0.000 0.452 13 R N 5.946 126.447 120.500 0.001 0.000 2.393 13 R HA 0.582 4.922 4.340 0.000 0.000 0.310 13 R C -1.123 175.182 176.300 0.010 0.000 0.968 13 R CA -0.734 55.370 56.100 0.006 0.000 0.867 13 R CB 1.172 31.474 30.300 0.005 0.000 1.124 13 R HN 0.610 nan 8.270 nan 0.000 0.450 14 L N 2.046 123.270 121.223 0.003 0.000 2.334 14 L HA 0.269 4.609 4.340 0.000 0.000 0.272 14 L C 1.338 178.201 176.870 -0.011 0.000 1.020 14 L CA -0.739 54.100 54.840 -0.001 0.000 0.812 14 L CB 1.633 43.679 42.059 -0.022 0.000 1.264 14 L HN 0.567 nan 8.230 nan 0.000 0.439 15 E N 0.516 120.712 120.200 -0.008 0.000 2.204 15 E HA -0.098 4.252 4.350 0.000 0.000 0.194 15 E C 1.063 177.650 176.600 -0.020 0.000 0.989 15 E CA 1.520 57.914 56.400 -0.010 0.000 0.824 15 E CB 0.114 29.811 29.700 -0.004 0.000 0.756 15 E HN 0.900 nan 8.360 nan 0.000 0.477 16 T N -2.091 112.444 114.554 -0.033 0.000 1.701 16 T HA 0.319 4.669 4.350 0.000 0.000 0.180 16 T C 0.648 175.305 174.700 -0.071 0.000 0.686 16 T CA -0.038 62.034 62.100 -0.046 0.000 1.314 16 T CB 0.703 69.544 68.868 -0.043 0.000 3.356 16 T HN 0.078 nan 8.240 nan 0.000 0.410 17 S N 0.548 116.186 115.700 -0.104 0.000 2.627 17 S HA 0.610 5.080 4.470 0.000 0.000 0.283 17 S C -2.548 171.894 174.600 -0.263 0.000 1.127 17 S CA -1.403 56.703 58.200 -0.156 0.000 0.863 17 S CB 1.618 64.741 63.200 -0.128 0.000 1.121 17 S HN 0.276 nan 8.310 nan 0.000 0.479 18 P HA 0.001 nan 4.420 nan 0.000 0.216 18 P C 1.731 178.767 177.300 -0.439 0.000 1.153 18 P CA 1.935 64.533 63.100 -0.836 0.000 0.858 18 P CB -0.423 30.483 31.700 -1.324 0.000 0.789 19 G N 0.030 108.669 108.800 -0.267 0.000 2.446 19 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 19 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 19 G C 1.692 176.533 174.900 -0.099 0.000 1.168 19 G CA 0.608 45.625 45.100 -0.139 0.000 0.771 19 G HN 0.211 nan 8.290 nan 0.000 0.551 20 E N 0.097 120.236 120.200 -0.101 0.000 2.106 20 E HA -0.073 4.277 4.350 0.000 0.000 0.192 20 E C 2.515 179.085 176.600 -0.051 0.000 0.984 20 E CA 0.587 56.949 56.400 -0.064 0.000 0.806 20 E CB -0.270 29.395 29.700 -0.057 0.000 0.750 20 E HN 0.332 nan 8.360 nan 0.000 0.458 21 L N 0.848 122.026 121.223 -0.075 0.000 2.046 21 L HA -0.149 4.191 4.340 0.000 0.000 0.208 21 L C 2.349 179.221 176.870 0.004 0.000 1.077 21 L CA 1.446 56.267 54.840 -0.031 0.000 0.747 21 L CB -0.660 41.381 42.059 -0.029 0.000 0.896 21 L HN 0.119 nan 8.230 nan 0.000 0.432 22 L N -0.718 120.502 121.223 -0.005 0.000 2.042 22 L HA -0.233 4.107 4.340 0.000 0.000 0.210 22 L C 2.517 179.393 176.870 0.011 0.000 1.076 22 L CA 1.578 56.433 54.840 0.024 0.000 0.749 22 L CB -0.651 41.422 42.059 0.025 0.000 0.893 22 L HN 0.363 nan 8.230 nan 0.000 0.432 23 E N -0.279 119.918 120.200 -0.005 0.000 2.077 23 E HA -0.256 4.094 4.350 0.000 0.000 0.193 23 E C 2.264 178.873 176.600 0.015 0.000 0.989 23 E CA 1.185 57.584 56.400 -0.001 0.000 0.800 23 E CB -0.069 29.625 29.700 -0.011 0.000 0.746 23 E HN 0.568 nan 8.360 nan 0.000 0.452 24 Q N 0.284 120.093 119.800 0.015 0.000 2.079 24 Q HA -0.114 4.227 4.340 0.000 0.000 0.200 24 Q C 2.258 178.281 176.000 0.039 0.000 0.974 24 Q CA 1.269 57.087 55.803 0.026 0.000 0.840 24 Q CB -0.164 28.585 28.738 0.019 0.000 0.898 24 Q HN 0.227 nan 8.270 nan 0.000 0.430 25 A N 1.561 124.403 122.820 0.037 0.000 1.883 25 A HA -0.246 4.074 4.320 0.000 0.000 0.217 25 A C 1.767 179.382 177.584 0.051 0.000 1.186 25 A CA 1.830 53.893 52.037 0.043 0.000 0.624 25 A CB -0.579 18.445 19.000 0.040 0.000 0.822 25 A HN 0.283 nan 8.150 nan 0.000 0.444 26 N N 0.390 119.115 118.700 0.041 0.000 2.120 26 N HA -0.065 4.675 4.740 0.000 0.000 0.188 26 N C 1.838 177.412 175.510 0.106 0.000 1.024 26 N CA 1.632 54.709 53.050 0.045 0.000 0.852 26 N CB -0.593 37.897 38.487 0.005 0.000 1.003 26 N HN 0.467 nan 8.380 nan 0.000 0.424 27 A N 0.790 123.669 122.820 0.098 0.000 1.902 27 A HA 0.008 4.328 4.320 0.000 0.000 0.217 27 A C 2.325 179.999 177.584 0.150 0.000 1.181 27 A CA 1.961 54.083 52.037 0.143 0.000 0.623 27 A CB -1.017 18.039 19.000 0.094 0.000 0.818 27 A HN 0.309 nan 8.150 nan 0.000 0.443 28 A N -0.190 122.694 122.820 0.106 0.000 1.883 28 A HA -0.100 4.220 4.320 0.000 0.000 0.217 28 A C 2.195 179.859 177.584 0.133 0.000 1.186 28 A CA 1.625 53.718 52.037 0.093 0.000 0.624 28 A CB -0.678 18.363 19.000 0.068 0.000 0.822 28 A HN 0.483 nan 8.150 nan 0.000 0.444 29 L N -2.260 119.068 121.223 0.176 0.000 2.046 29 L HA -0.159 4.181 4.340 0.000 0.000 0.208 29 L C 2.495 179.605 176.870 0.400 0.000 1.077 29 L CA 1.500 56.514 54.840 0.290 0.000 0.747 29 L CB -0.538 41.648 42.059 0.213 0.000 0.896 29 L HN 0.462 nan 8.230 nan 0.000 0.432 30 F N 0.951 120.997 119.950 0.159 0.000 2.171 30 F HA -0.155 4.372 4.527 0.000 0.000 0.300 30 F C 2.396 178.236 175.800 0.067 0.000 1.090 30 F CA 0.905 58.984 58.000 0.132 0.000 1.293 30 F CB -0.410 38.635 39.000 0.076 0.000 1.013 30 F HN -0.005 nan 8.300 nan 0.000 0.486 31 A N -0.498 122.322 122.820 0.001 0.000 2.067 31 A HA -0.144 4.176 4.320 0.000 0.000 0.219 31 A C 2.326 179.833 177.584 -0.128 0.000 1.158 31 A CA 1.574 53.542 52.037 -0.114 0.000 0.661 31 A CB -1.275 17.712 19.000 -0.022 0.000 0.801 31 A HN 0.479 nan 8.150 nan 0.000 0.452 32 S N -1.234 114.421 115.700 -0.075 0.000 2.469 32 S HA 0.203 4.673 4.470 0.000 0.000 0.238 32 S C 1.654 176.133 174.600 -0.203 0.000 0.998 32 S CA 1.391 59.523 58.200 -0.113 0.000 0.957 32 S CB -0.748 62.402 63.200 -0.083 0.000 0.764 32 S HN 1.963 nan 8.310 nan 0.000 0.514 33 G N 0.583 109.229 108.800 -0.257 0.000 2.162 33 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 33 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 33 G C 0.771 175.489 174.900 -0.303 0.000 0.976 33 G CA 0.499 45.434 45.100 -0.276 0.000 0.655 33 G HN 0.534 nan 8.290 nan 0.000 0.533 34 Q N -1.237 118.262 119.800 -0.501 0.000 2.402 34 Q HA 0.347 4.688 4.340 0.000 0.000 0.206 34 Q C 0.262 175.804 176.000 -0.763 0.000 0.919 34 Q CA 0.812 56.134 55.803 -0.802 0.000 0.923 34 Q CB 0.344 28.306 28.738 -1.293 0.000 1.048 34 Q HN 0.605 nan 8.270 nan 0.000 0.515 35 F N -0.825 119.163 119.950 0.063 0.000 2.588 35 F HA 0.580 5.107 4.527 0.000 0.000 0.310 35 F C 0.748 176.668 175.800 0.201 0.000 1.082 35 F CA -1.734 56.333 58.000 0.112 0.000 0.929 35 F CB 0.920 39.991 39.000 0.117 0.000 1.254 35 F HN -0.207 nan 8.300 nan 0.000 0.455 36 G N 0.934 109.945 108.800 0.352 0.000 2.442 36 G HA2 0.155 4.115 3.960 0.000 0.000 0.249 36 G HA3 0.155 4.115 3.960 0.000 0.000 0.249 36 G C 0.754 175.763 174.900 0.182 0.000 1.263 36 G CA -0.205 45.053 45.100 0.263 0.000 0.846 36 G HN 0.782 nan 8.290 nan 0.000 0.555 37 E N 1.997 122.178 120.200 -0.031 0.000 2.070 37 E HA -0.229 4.121 4.350 0.000 0.000 0.197 37 E C 2.516 178.974 176.600 -0.236 0.000 1.004 37 E CA 1.658 57.740 56.400 -0.529 0.000 0.805 37 E CB -0.185 29.062 29.700 -0.755 0.000 0.744 37 E HN 0.493 nan 8.360 nan 0.000 0.451 38 A N 0.649 123.405 122.820 -0.105 0.000 2.119 38 A HA -0.112 4.208 4.320 0.000 0.000 0.217 38 A C 1.584 179.165 177.584 -0.006 0.000 1.153 38 A CA 1.255 53.258 52.037 -0.057 0.000 0.692 38 A CB -0.138 18.849 19.000 -0.023 0.000 0.799 38 A HN 0.155 nan 8.150 nan 0.000 0.458 39 D N -0.297 120.122 120.400 0.031 0.000 2.347 39 D HA 0.091 4.732 4.640 0.000 0.000 0.213 39 D C 0.269 176.508 176.300 -0.102 0.000 0.985 39 D CA 0.386 54.408 54.000 0.037 0.000 0.879 39 D CB -0.020 40.836 40.800 0.094 0.000 0.919 39 D HN 0.452 nan 8.370 nan 0.000 0.526 40 I N 1.462 121.959 120.570 -0.121 0.000 2.308 40 I HA 0.098 4.268 4.170 0.000 0.000 0.293 40 I C 0.215 176.244 176.117 -0.147 0.000 1.078 40 I CA -0.004 61.183 61.300 -0.189 0.000 1.292 40 I CB 0.455 38.372 38.000 -0.139 0.000 1.423 40 I HN -0.462 nan 8.210 nan 0.000 0.493 41 K N 5.068 125.359 120.400 -0.182 0.000 2.483 41 K HA 0.540 4.860 4.320 0.000 0.000 0.256 41 K C -0.897 175.688 176.600 -0.027 0.000 0.961 41 K CA -0.403 55.827 56.287 -0.095 0.000 0.873 41 K CB 1.881 34.315 32.500 -0.110 0.000 1.107 41 K HN 0.458 nan 8.250 nan 0.000 0.432 42 S N 2.588 118.291 115.700 0.005 0.000 2.566 42 S HA 0.585 5.055 4.470 0.000 0.000 0.298 42 S C -0.989 173.648 174.600 0.062 0.000 1.083 42 S CA -1.081 57.138 58.200 0.032 0.000 0.978 42 S CB 1.401 64.611 63.200 0.018 0.000 1.073 42 S HN 0.620 nan 8.310 nan 0.000 0.491 43 R N 0.884 121.431 120.500 0.079 0.000 2.668 43 R HA 0.545 4.885 4.340 0.000 0.000 0.272 43 R C -2.069 174.314 176.300 0.138 0.000 1.019 43 R CA -0.714 55.447 56.100 0.102 0.000 0.894 43 R CB 0.705 31.053 30.300 0.080 0.000 1.228 43 R HN 0.594 nan 8.270 nan 0.000 0.460 44 F N 2.433 122.385 119.950 0.004 0.000 2.467 44 F HA 0.544 5.071 4.527 0.000 0.000 0.336 44 F C -0.774 175.026 175.800 0.001 0.000 1.123 44 F CA -0.703 57.297 58.000 -0.001 0.000 0.964 44 F CB 1.785 40.781 39.000 -0.007 0.000 1.136 44 F HN 0.435 nan 8.300 nan 0.000 0.447 45 V N 2.495 122.199 119.914 -0.351 0.000 2.588 45 V HA 0.581 4.701 4.120 0.000 0.000 0.304 45 V C -0.333 175.551 176.094 -0.350 0.000 1.042 45 V CA -0.490 61.697 62.300 -0.189 0.000 0.877 45 V CB 1.039 32.808 31.823 -0.091 0.000 0.996 45 V HN 0.756 nan 8.190 nan 0.000 0.425 46 T N 6.770 121.268 114.554 -0.093 0.000 2.794 46 T HA 0.497 4.847 4.350 0.000 0.000 0.296 46 T C 0.036 174.699 174.700 -0.061 0.000 0.949 46 T CA -0.006 62.059 62.100 -0.058 0.000 1.101 46 T CB 0.424 69.352 68.868 0.100 0.000 0.905 46 T HN 0.625 nan 8.240 nan 0.000 0.516 47 L N 4.605 125.761 121.223 -0.112 0.000 2.261 47 L HA 0.283 4.623 4.340 0.000 0.000 0.289 47 L C 1.688 178.617 176.870 0.098 0.000 1.059 47 L CA -0.318 54.502 54.840 -0.034 0.000 0.816 47 L CB 0.614 42.605 42.059 -0.112 0.000 1.191 47 L HN 0.823 nan 8.230 nan 0.000 0.431 48 E N 2.457 122.735 120.200 0.130 0.000 2.318 48 E HA 0.113 4.464 4.350 0.000 0.000 0.193 48 E C 0.461 177.159 176.600 0.164 0.000 0.998 48 E CA 0.129 56.627 56.400 0.164 0.000 0.859 48 E CB 0.511 30.261 29.700 0.083 0.000 0.812 48 E HN 0.538 nan 8.360 nan 0.000 0.492 49 A N 1.216 124.122 122.820 0.144 0.000 2.360 49 A HA 0.544 4.864 4.320 0.000 0.000 0.309 49 A C -1.409 176.231 177.584 0.094 0.000 1.311 49 A CA -0.813 51.238 52.037 0.024 0.000 0.805 49 A CB 0.032 19.036 19.000 0.007 0.000 1.144 49 A HN 0.373 nan 8.150 nan 0.000 0.486 50 Y N 0.164 120.472 120.300 0.014 0.000 2.571 50 Y HA 0.906 5.456 4.550 0.000 0.000 0.341 50 Y C -0.712 175.231 175.900 0.073 0.000 1.076 50 Y CA -1.474 56.659 58.100 0.055 0.000 1.029 50 Y CB 1.386 39.845 38.460 -0.002 0.000 1.308 50 Y HN 0.441 nan 8.280 nan 0.000 0.461 51 R N 2.062 122.692 120.500 0.216 0.000 2.626 51 R HA 0.377 4.717 4.340 0.000 0.000 0.274 51 R C -1.843 174.593 176.300 0.226 0.000 1.031 51 R CA -0.880 55.304 56.100 0.141 0.000 0.898 51 R CB 2.341 32.664 30.300 0.039 0.000 1.222 51 R HN 0.998 nan 8.270 nan 0.000 0.455 52 Q N 0.898 120.817 119.800 0.199 0.000 2.309 52 Q HA 0.492 4.832 4.340 0.000 0.000 0.270 52 Q C 0.126 176.170 176.000 0.073 0.000 1.023 52 Q CA 0.106 55.996 55.803 0.145 0.000 0.758 52 Q CB 1.669 30.544 28.738 0.230 0.000 1.247 52 Q HN 0.834 nan 8.270 nan 0.000 0.455 53 G N 1.883 110.699 108.800 0.027 0.000 2.575 53 G HA2 -0.371 3.590 3.960 0.000 0.000 0.267 53 G HA3 -0.371 3.590 3.960 0.000 0.000 0.267 53 G C 0.433 175.343 174.900 0.017 0.000 1.264 53 G CA 0.486 45.595 45.100 0.015 0.000 0.935 53 G HN 0.952 nan 8.290 nan 0.000 0.568 54 T N -2.321 112.241 114.554 0.013 0.000 2.975 54 T HA 0.689 5.039 4.350 0.000 0.000 0.261 54 T C 1.200 175.907 174.700 0.011 0.000 0.984 54 T CA 1.359 63.465 62.100 0.010 0.000 0.911 54 T CB 0.202 69.072 68.868 0.004 0.000 1.127 54 T HN 2.172 nan 8.240 nan 0.000 0.514 55 A N 1.152 123.982 122.820 0.016 0.000 2.445 55 A HA 0.763 5.083 4.320 0.000 0.000 0.242 55 A C 1.776 179.372 177.584 0.019 0.000 1.075 55 A CA 0.110 52.157 52.037 0.017 0.000 0.777 55 A CB -0.105 18.907 19.000 0.020 0.000 1.013 55 A HN 0.688 nan 8.150 nan 0.000 0.493 56 A N 1.860 124.689 122.820 0.015 0.000 2.172 56 A HA 0.274 4.594 4.320 0.000 0.000 0.216 56 A C 0.980 178.577 177.584 0.022 0.000 1.154 56 A CA 0.837 52.883 52.037 0.014 0.000 0.701 56 A CB -1.137 17.868 19.000 0.008 0.000 0.789 56 A HN 1.207 nan 8.150 nan 0.000 0.465 57 V N 0.658 120.588 119.914 0.028 0.000 2.752 57 V HA -0.029 4.091 4.120 0.000 0.000 0.306 57 V C 0.398 176.522 176.094 0.049 0.000 1.099 57 V CA -0.077 62.244 62.300 0.035 0.000 1.240 57 V CB -0.399 31.447 31.823 0.039 0.000 0.887 57 V HN 0.495 nan 8.190 nan 0.000 0.499 58 E N 3.865 124.095 120.200 0.050 0.000 2.324 58 E HA 0.413 4.763 4.350 0.000 0.000 0.271 58 E C -0.006 176.645 176.600 0.085 0.000 1.028 58 E CA 0.190 56.633 56.400 0.070 0.000 0.890 58 E CB 0.521 30.256 29.700 0.059 0.000 1.004 58 E HN 0.619 nan 8.360 nan 0.000 0.431 59 R N 1.499 122.074 120.500 0.126 0.000 2.771 59 R HA 0.815 5.155 4.340 0.000 0.000 0.274 59 R C -1.320 175.058 176.300 0.130 0.000 0.987 59 R CA -1.037 55.139 56.100 0.126 0.000 0.908 59 R CB 2.103 32.491 30.300 0.146 0.000 1.213 59 R HN 0.483 nan 8.270 nan 0.000 0.468 60 A N 1.296 124.154 122.820 0.063 0.000 2.413 60 A HA 0.809 5.129 4.320 0.000 0.000 0.307 60 A C -1.651 175.943 177.584 0.017 0.000 1.087 60 A CA -0.642 51.349 52.037 -0.077 0.000 0.750 60 A CB 1.151 20.096 19.000 -0.092 0.000 1.296 60 A HN 0.713 nan 8.150 nan 0.000 0.423 61 Y N -1.046 119.189 120.300 -0.109 0.000 2.625 61 Y HA 0.821 5.371 4.550 0.000 0.000 0.338 61 Y C -1.641 174.218 175.900 -0.068 0.000 1.123 61 Y CA -1.876 56.187 58.100 -0.061 0.000 1.046 61 Y CB 1.381 39.819 38.460 -0.037 0.000 1.299 61 Y HN 0.737 nan 8.280 nan 0.000 0.464 62 L N 2.802 124.161 121.223 0.226 0.000 2.438 62 L HA 0.619 4.959 4.340 0.000 0.000 0.270 62 L C -1.858 175.140 176.870 0.214 0.000 0.972 62 L CA -0.369 54.545 54.840 0.123 0.000 0.831 62 L CB 1.795 43.895 42.059 0.069 0.000 1.273 62 L HN 1.013 nan 8.230 nan 0.000 0.405 63 H N 3.632 122.743 119.070 0.068 0.000 2.806 63 H HA 0.918 5.474 4.556 0.000 0.000 0.367 63 H C -1.605 173.728 175.328 0.008 0.000 1.136 63 H CA 0.055 56.133 56.048 0.050 0.000 1.178 63 H CB 2.042 31.847 29.762 0.071 0.000 1.718 63 H HN 0.879 nan 8.280 nan 0.000 0.540 64 A N 2.853 125.257 122.820 -0.694 0.000 2.435 64 A HA 0.575 4.895 4.320 0.000 0.000 0.304 64 A C -1.214 176.000 177.584 -0.616 0.000 1.064 64 A CA -0.479 51.268 52.037 -0.483 0.000 0.727 64 A CB 0.972 19.850 19.000 -0.204 0.000 1.284 64 A HN 0.811 nan 8.150 nan 0.000 0.415 65 C N 3.336 122.460 119.300 -0.293 0.000 2.344 65 C HA 0.680 5.141 4.460 0.000 0.000 0.326 65 C C -0.945 174.008 174.990 -0.061 0.000 1.201 65 C CA -0.555 58.383 59.018 -0.132 0.000 1.410 65 C CB -0.554 27.180 27.740 -0.010 0.000 2.070 65 C HN 0.925 nan 8.230 nan 0.000 0.445 66 L N 6.055 127.251 121.223 -0.044 0.000 2.264 66 L HA 0.576 4.916 4.340 0.000 0.000 0.289 66 L C 0.038 176.903 176.870 -0.007 0.000 1.044 66 L CA 0.818 55.643 54.840 -0.025 0.000 0.807 66 L CB 1.546 43.593 42.059 -0.020 0.000 1.192 66 L HN 0.724 nan 8.230 nan 0.000 0.425 67 S N 6.722 122.422 115.700 0.000 0.000 2.438 67 S HA 0.652 5.122 4.470 0.000 0.000 0.316 67 S C -0.252 174.327 174.600 -0.034 0.000 1.084 67 S CA -0.557 57.645 58.200 0.004 0.000 1.107 67 S CB 0.462 63.684 63.200 0.037 0.000 0.981 67 S HN 0.618 nan 8.310 nan 0.000 0.466 68 I N 0.315 120.862 120.570 -0.037 0.000 3.023 68 I HA 0.637 4.807 4.170 0.000 0.000 0.312 68 I C -0.787 175.278 176.117 -0.086 0.000 1.056 68 I CA -1.461 59.810 61.300 -0.048 0.000 1.033 68 I CB 0.981 39.014 38.000 0.055 0.000 1.233 68 I HN 0.332 nan 8.210 nan 0.000 0.462 69 L N 2.186 123.345 121.223 -0.106 0.000 2.436 69 L HA 0.205 4.545 4.340 0.000 0.000 0.265 69 L C -0.064 176.776 176.870 -0.050 0.000 1.168 69 L CA -0.494 54.269 54.840 -0.128 0.000 0.815 69 L CB 0.305 42.276 42.059 -0.145 0.000 1.109 69 L HN 0.711 nan 8.230 nan 0.000 0.462 70 D N 0.733 121.106 120.400 -0.044 0.000 2.361 70 D HA 0.272 4.912 4.640 0.000 0.000 0.239 70 D C 0.952 177.246 176.300 -0.011 0.000 1.200 70 D CA 0.221 54.210 54.000 -0.018 0.000 0.915 70 D CB 0.911 41.704 40.800 -0.012 0.000 1.170 70 D HN 0.735 nan 8.370 nan 0.000 0.444 71 G N -0.604 108.193 108.800 -0.004 0.000 2.201 71 G HA2 -0.192 3.768 3.960 0.000 0.000 0.212 71 G HA3 -0.192 3.768 3.960 0.000 0.000 0.212 71 G C 0.236 175.135 174.900 -0.002 0.000 0.994 71 G CA -0.254 44.844 45.100 -0.002 0.000 0.644 71 G HN 0.587 nan 8.290 nan 0.000 0.508 72 R N 1.170 121.670 120.500 0.000 0.000 2.553 72 R HA 0.581 4.921 4.340 0.000 0.000 0.263 72 R C 0.121 176.420 176.300 -0.001 0.000 1.066 72 R CA -0.098 56.001 56.100 -0.001 0.000 1.135 72 R CB 0.455 30.759 30.300 0.005 0.000 1.148 72 R HN 0.539 nan 8.270 nan 0.000 0.558 73 D N -0.950 119.447 120.400 -0.005 0.000 2.387 73 D HA 0.301 4.942 4.640 0.000 0.000 0.255 73 D C 0.711 177.010 176.300 -0.001 0.000 1.081 73 D CA -0.545 53.453 54.000 -0.004 0.000 0.994 73 D CB 0.610 41.406 40.800 -0.007 0.000 1.127 73 D HN 0.334 nan 8.370 nan 0.000 0.513 74 A N 0.689 123.509 122.820 -0.000 0.000 1.908 74 A HA -0.024 4.297 4.320 0.000 0.000 0.218 74 A C 2.173 179.758 177.584 0.002 0.000 1.181 74 A CA 2.716 54.755 52.037 0.002 0.000 0.627 74 A CB -1.401 17.600 19.000 0.002 0.000 0.818 74 A HN 0.751 nan 8.150 nan 0.000 0.445 75 A N -1.154 121.665 122.820 -0.002 0.000 1.908 75 A HA -0.111 4.209 4.320 0.000 0.000 0.218 75 A C 2.315 179.896 177.584 -0.005 0.000 1.181 75 A CA 2.397 54.431 52.037 -0.004 0.000 0.627 75 A CB -1.306 17.689 19.000 -0.009 0.000 0.818 75 A HN 0.449 nan 8.150 nan 0.000 0.445 76 T N -0.275 114.274 114.554 -0.008 0.000 2.674 76 T HA -0.155 4.195 4.350 0.000 0.000 0.265 76 T C 2.076 176.781 174.700 0.008 0.000 1.039 76 T CA 1.600 63.694 62.100 -0.011 0.000 1.150 76 T CB -0.261 68.596 68.868 -0.019 0.000 0.864 76 T HN 0.532 nan 8.240 nan 0.000 0.427 77 R N 0.813 121.323 120.500 0.016 0.000 2.091 77 R HA -0.091 4.250 4.340 0.000 0.000 0.238 77 R C 2.703 179.018 176.300 0.025 0.000 1.136 77 R CA 1.151 57.268 56.100 0.028 0.000 0.959 77 R CB -0.331 29.983 30.300 0.024 0.000 0.856 77 R HN 0.348 nan 8.270 nan 0.000 0.437 78 Q N 0.995 120.804 119.800 0.016 0.000 2.084 78 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 78 Q C 2.015 178.024 176.000 0.015 0.000 0.978 78 Q CA 2.008 57.819 55.803 0.014 0.000 0.844 78 Q CB -0.122 28.622 28.738 0.009 0.000 0.898 78 Q HN 0.339 nan 8.270 nan 0.000 0.426 79 A N 0.924 123.751 122.820 0.011 0.000 1.902 79 A HA -0.153 4.167 4.320 0.000 0.000 0.217 79 A C 2.321 179.918 177.584 0.023 0.000 1.181 79 A CA 1.314 53.357 52.037 0.010 0.000 0.623 79 A CB -0.747 18.252 19.000 -0.002 0.000 0.818 79 A HN 0.421 nan 8.150 nan 0.000 0.443 80 L N -0.835 120.410 121.223 0.037 0.000 2.046 80 L HA -0.125 4.215 4.340 0.000 0.000 0.208 80 L C 2.865 179.765 176.870 0.050 0.000 1.077 80 L CA 1.133 56.012 54.840 0.066 0.000 0.747 80 L CB -0.798 41.324 42.059 0.106 0.000 0.896 80 L HN 0.499 nan 8.230 nan 0.000 0.432 81 G N -0.660 108.162 108.800 0.036 0.000 2.418 81 G HA2 -0.220 3.741 3.960 0.000 0.000 0.217 81 G HA3 -0.220 3.741 3.960 0.000 0.000 0.217 81 G C 1.460 176.373 174.900 0.021 0.000 1.158 81 G CA 0.408 45.523 45.100 0.024 0.000 0.771 81 G HN 0.272 nan 8.290 nan 0.000 0.545 82 E N 1.012 121.225 120.200 0.021 0.000 2.107 82 E HA -0.041 4.309 4.350 0.000 0.000 0.191 82 E C 2.921 179.533 176.600 0.020 0.000 0.982 82 E CA 0.833 57.244 56.400 0.018 0.000 0.809 82 E CB -0.383 29.326 29.700 0.015 0.000 0.756 82 E HN 0.341 nan 8.360 nan 0.000 0.459 83 S N 1.383 117.098 115.700 0.025 0.000 2.353 83 S HA -0.118 4.352 4.470 0.000 0.000 0.222 83 S C 2.181 176.799 174.600 0.031 0.000 1.035 83 S CA 0.928 59.145 58.200 0.029 0.000 1.025 83 S CB -0.319 62.904 63.200 0.038 0.000 0.902 83 S HN 0.183 nan 8.310 nan 0.000 0.440 84 L N 0.446 121.688 121.223 0.031 0.000 2.083 84 L HA -0.152 4.188 4.340 0.000 0.000 0.209 84 L C 2.747 179.629 176.870 0.019 0.000 1.083 84 L CA 0.864 55.719 54.840 0.025 0.000 0.752 84 L CB -0.604 41.464 42.059 0.014 0.000 0.899 84 L HN 0.459 nan 8.230 nan 0.000 0.433 85 C N 0.451 119.761 119.300 0.017 0.000 2.425 85 C HA -0.152 4.308 4.460 0.000 0.000 0.277 85 C C 2.630 177.633 174.990 0.023 0.000 1.280 85 C CA 1.043 60.073 59.018 0.019 0.000 1.744 85 C CB -0.635 27.117 27.740 0.020 0.000 1.989 85 C HN 0.516 nan 8.230 nan 0.000 0.491 86 E N -0.301 119.912 120.200 0.022 0.000 2.077 86 E HA -0.178 4.172 4.350 0.000 0.000 0.193 86 E C 2.173 178.787 176.600 0.023 0.000 0.989 86 E CA 1.620 58.033 56.400 0.021 0.000 0.800 86 E CB -0.145 29.566 29.700 0.019 0.000 0.746 86 E HN 0.540 nan 8.360 nan 0.000 0.452 87 V N 1.468 121.397 119.914 0.026 0.000 2.295 87 V HA -0.269 3.851 4.120 0.000 0.000 0.246 87 V C 2.312 178.425 176.094 0.031 0.000 1.049 87 V CA 1.554 63.870 62.300 0.028 0.000 1.024 87 V CB -0.423 31.420 31.823 0.032 0.000 0.648 87 V HN 0.276 nan 8.190 nan 0.000 0.447 88 L N -0.203 121.040 121.223 0.034 0.000 2.027 88 L HA -0.144 4.196 4.340 0.000 0.000 0.206 88 L C 2.766 179.659 176.870 0.040 0.000 1.074 88 L CA 1.603 56.469 54.840 0.043 0.000 0.745 88 L CB -0.860 41.222 42.059 0.039 0.000 0.898 88 L HN 0.373 nan 8.230 nan 0.000 0.433 89 A N 0.393 123.233 122.820 0.034 0.000 1.908 89 A HA -0.171 4.149 4.320 0.000 0.000 0.218 89 A C 2.344 179.944 177.584 0.027 0.000 1.181 89 A CA 1.864 53.920 52.037 0.031 0.000 0.627 89 A CB -1.290 17.727 19.000 0.028 0.000 0.818 89 A HN 0.466 nan 8.150 nan 0.000 0.445 90 G N -1.043 107.771 108.800 0.024 0.000 2.471 90 G HA2 0.103 4.063 3.960 0.000 0.000 0.219 90 G HA3 0.103 4.063 3.960 0.000 0.000 0.219 90 G C 1.442 176.353 174.900 0.019 0.000 1.125 90 G CA 1.124 46.236 45.100 0.019 0.000 0.775 90 G HN 0.826 nan 8.290 nan 0.000 0.548 91 A N -0.200 122.635 122.820 0.024 0.000 2.169 91 A HA 0.442 4.762 4.320 0.000 0.000 0.212 91 A C 0.930 178.528 177.584 0.023 0.000 1.153 91 A CA 0.073 52.124 52.037 0.022 0.000 0.756 91 A CB 0.145 19.164 19.000 0.031 0.000 0.813 91 A HN 0.134 nan 8.150 nan 0.000 0.471 92 V N 0.796 120.726 119.914 0.026 0.000 2.439 92 V HA 0.296 4.416 4.120 0.000 0.000 0.271 92 V C 1.438 177.542 176.094 0.018 0.000 1.040 92 V CA 0.401 62.717 62.300 0.025 0.000 1.002 92 V CB 0.605 32.446 31.823 0.030 0.000 1.000 92 V HN 0.457 nan 8.190 nan 0.000 0.477 93 A N 4.116 126.945 122.820 0.014 0.000 1.984 93 A HA 0.618 4.938 4.320 0.000 0.000 0.214 93 A C 1.133 178.724 177.584 0.011 0.000 1.173 93 A CA 1.029 53.072 52.037 0.010 0.000 0.673 93 A CB -0.027 18.976 19.000 0.005 0.000 0.830 93 A HN 1.307 nan 8.150 nan 0.000 0.453 94 G N -3.569 105.238 108.800 0.013 0.000 2.327 94 G HA2 0.564 4.524 3.960 0.000 0.000 0.291 94 G HA3 0.564 4.524 3.960 0.000 0.000 0.291 94 G C -0.463 174.443 174.900 0.011 0.000 1.290 94 G CA 0.039 45.148 45.100 0.014 0.000 0.857 94 G HN 1.689 nan 8.290 nan 0.000 0.520 95 G N -1.641 107.167 108.800 0.013 0.000 2.380 95 G HA2 0.726 4.686 3.960 0.000 0.000 0.305 95 G HA3 0.726 4.686 3.960 0.000 0.000 0.305 95 G C 0.602 175.516 174.900 0.023 0.000 1.672 95 G CA 1.424 46.529 45.100 0.009 0.000 0.904 95 G HN 2.749 nan 8.290 nan 0.000 0.686 96 G N 1.263 110.083 108.800 0.033 0.000 2.692 96 G HA2 0.066 4.026 3.960 0.000 0.000 0.248 96 G HA3 0.066 4.026 3.960 0.000 0.000 0.248 96 G C 0.781 175.704 174.900 0.038 0.000 1.340 96 G CA 1.086 46.215 45.100 0.048 0.000 0.896 96 G HN 2.073 nan 8.290 nan 0.000 0.570 97 E N 0.013 120.237 120.200 0.040 0.000 2.501 97 E HA 0.324 4.674 4.350 0.000 0.000 0.201 97 E C 0.732 177.350 176.600 0.030 0.000 1.016 97 E CA 0.751 57.170 56.400 0.032 0.000 0.920 97 E CB 0.033 29.751 29.700 0.030 0.000 1.023 97 E HN 0.874 nan 8.360 nan 0.000 0.474 98 E N -0.392 119.829 120.200 0.034 0.000 2.415 98 E HA 0.478 4.828 4.350 0.000 0.000 0.255 98 E C 0.081 176.701 176.600 0.034 0.000 0.936 98 E CA -1.202 55.217 56.400 0.032 0.000 0.876 98 E CB 0.197 29.917 29.700 0.033 0.000 1.696 98 E HN 0.035 nan 8.360 nan 0.000 0.435 99 G N -0.023 108.796 108.800 0.032 0.000 2.630 99 G HA2 0.327 4.288 3.960 0.000 0.000 0.236 99 G HA3 0.327 4.288 3.960 0.000 0.000 0.236 99 G C -0.382 174.544 174.900 0.044 0.000 1.248 99 G CA -0.414 44.706 45.100 0.034 0.000 0.844 99 G HN 0.185 nan 8.290 nan 0.000 0.588 100 V N 2.177 122.118 119.914 0.045 0.000 2.398 100 V HA 0.199 4.319 4.120 0.000 0.000 0.286 100 V C 0.329 176.463 176.094 0.066 0.000 1.026 100 V CA -0.486 61.849 62.300 0.058 0.000 0.868 100 V CB 1.386 33.237 31.823 0.046 0.000 0.982 100 V HN 0.770 nan 8.190 nan 0.000 0.443 101 Q N 3.193 123.046 119.800 0.089 0.000 2.296 101 Q HA 0.434 4.774 4.340 0.000 0.000 0.262 101 Q C -0.876 175.187 176.000 0.105 0.000 0.981 101 Q CA -0.181 55.670 55.803 0.079 0.000 0.905 101 Q CB 1.765 30.536 28.738 0.056 0.000 1.186 101 Q HN 0.570 nan 8.270 nan 0.000 0.399 102 V N 2.439 122.402 119.914 0.081 0.000 2.495 102 V HA 0.515 4.635 4.120 0.000 0.000 0.298 102 V C -0.275 175.872 176.094 0.088 0.000 1.031 102 V CA -0.497 61.856 62.300 0.089 0.000 0.871 102 V CB 1.770 33.630 31.823 0.063 0.000 0.988 102 V HN 0.908 nan 8.190 nan 0.000 0.432 103 S N 3.237 119.014 115.700 0.127 0.000 2.564 103 S HA 0.887 5.357 4.470 0.000 0.000 0.274 103 S C -1.263 173.392 174.600 0.091 0.000 1.124 103 S CA -0.802 57.488 58.200 0.149 0.000 0.869 103 S CB 2.132 65.465 63.200 0.222 0.000 1.105 103 S HN 0.455 nan 8.310 nan 0.000 0.472 104 V N 1.526 121.467 119.914 0.044 0.000 2.569 104 V HA 0.526 4.646 4.120 0.000 0.000 0.301 104 V C -0.376 175.724 176.094 0.011 0.000 1.044 104 V CA -0.550 61.715 62.300 -0.057 0.000 0.874 104 V CB 1.453 33.252 31.823 -0.040 0.000 1.002 104 V HN 1.038 nan 8.190 nan 0.000 0.424 105 E N 3.644 123.847 120.200 0.005 0.000 2.231 105 E HA 0.657 5.007 4.350 0.000 0.000 0.277 105 E C -1.507 175.100 176.600 0.011 0.000 0.999 105 E CA -0.514 55.920 56.400 0.058 0.000 0.827 105 E CB 1.988 31.767 29.700 0.131 0.000 1.101 105 E HN 0.479 nan 8.360 nan 0.000 0.393 106 V N 5.428 125.356 119.914 0.022 0.000 2.409 106 V HA 0.436 4.556 4.120 0.000 0.000 0.291 106 V C -0.106 176.001 176.094 0.021 0.000 1.020 106 V CA -0.689 61.622 62.300 0.019 0.000 0.848 106 V CB 1.036 32.875 31.823 0.026 0.000 0.990 106 V HN 0.726 nan 8.190 nan 0.000 0.430 107 R N 3.046 123.556 120.500 0.017 0.000 2.892 107 R HA 0.846 5.186 4.340 0.000 0.000 0.265 107 R C -0.818 175.485 176.300 0.005 0.000 1.025 107 R CA -0.937 55.172 56.100 0.014 0.000 0.982 107 R CB 2.441 32.751 30.300 0.018 0.000 1.185 107 R HN 0.582 nan 8.270 nan 0.000 0.484 111 R N 3.300 123.807 120.500 0.012 0.000 2.115 111 R HA -0.054 4.286 4.340 0.000 0.000 0.230 111 R C 1.511 177.858 176.300 0.077 0.000 1.111 111 R CA 1.901 58.021 56.100 0.033 0.000 0.976 111 R CB -0.137 30.161 30.300 -0.003 0.000 0.870 111 R HN 0.355 nan 8.270 nan 0.000 0.445 112 A N 0.998 123.849 122.820 0.052 0.000 1.978 112 A HA -0.159 4.161 4.320 0.000 0.000 0.220 112 A C 2.069 179.687 177.584 0.057 0.000 1.170 112 A CA 1.837 53.901 52.037 0.047 0.000 0.636 112 A CB -0.375 18.643 19.000 0.031 0.000 0.810 112 A HN 0.655 nan 8.150 nan 0.000 0.448 113 S N -3.229 112.516 115.700 0.076 0.000 2.539 113 S HA 0.223 4.693 4.470 0.000 0.000 0.221 113 S C 0.197 174.857 174.600 0.101 0.000 0.987 113 S CA -0.479 57.762 58.200 0.069 0.000 0.929 113 S CB -0.389 62.844 63.200 0.055 0.000 0.832 113 S HN 0.368 nan 8.310 nan 0.000 0.492 114 Y N 3.494 123.791 120.300 -0.005 0.000 2.480 114 Y HA 0.537 5.087 4.550 0.000 0.000 0.341 114 Y C 0.247 176.140 175.900 -0.012 0.000 1.031 114 Y CA -1.055 57.041 58.100 -0.007 0.000 1.295 114 Y CB 0.006 38.459 38.460 -0.011 0.000 1.162 114 Y HN 0.360 nan 8.280 nan 0.000 0.523 115 A N 7.695 130.283 122.820 -0.386 0.000 2.312 115 A HA 0.751 5.071 4.320 0.000 0.000 0.326 115 A C -0.967 176.368 177.584 -0.416 0.000 1.172 115 A CA -0.805 51.067 52.037 -0.274 0.000 0.821 115 A CB 0.640 19.543 19.000 -0.161 0.000 1.166 115 A HN 0.767 nan 8.150 nan 0.000 0.493 116 K N 0.886 121.165 120.400 -0.202 0.000 2.532 116 K HA 0.847 5.167 4.320 0.000 0.000 0.265 116 K C -1.095 175.585 176.600 0.134 0.000 0.948 116 K CA -0.962 55.271 56.287 -0.090 0.000 0.842 116 K CB 2.050 34.419 32.500 -0.218 0.000 1.392 116 K HN 0.649 nan 8.250 nan 0.000 0.436 117 R N 0.959 121.621 120.500 0.270 0.000 2.629 117 R HA 0.402 4.742 4.340 0.000 0.000 0.266 117 R C -2.049 174.343 176.300 0.154 0.000 1.051 117 R CA -0.650 55.582 56.100 0.220 0.000 0.895 117 R CB 2.408 32.761 30.300 0.087 0.000 1.246 117 R HN 0.482 nan 8.270 nan 0.000 0.459 118 V N 3.936 123.834 119.914 -0.028 0.000 2.370 118 V HA 0.424 4.544 4.120 0.000 0.000 0.283 118 V C -0.506 175.547 176.094 -0.069 0.000 1.023 118 V CA -0.784 61.431 62.300 -0.141 0.000 0.857 118 V CB 1.751 33.366 31.823 -0.347 0.000 0.985 118 V HN 0.537 nan 8.190 nan 0.000 0.443 119 V N 5.114 125.003 119.914 -0.043 0.000 2.348 119 V HA 0.526 4.646 4.120 0.000 0.000 0.270 119 V C 0.835 176.906 176.094 -0.038 0.000 1.037 119 V CA -0.477 61.807 62.300 -0.028 0.000 0.872 119 V CB 1.155 32.971 31.823 -0.012 0.000 1.002 119 V HN 0.995 nan 8.190 nan 0.000 0.464 120 A N 5.623 128.420 122.820 -0.038 0.000 2.483 120 A HA 0.380 4.700 4.320 0.000 0.000 0.238 120 A C 0.703 178.270 177.584 -0.029 0.000 1.070 120 A CA -0.035 51.979 52.037 -0.040 0.000 0.770 120 A CB 0.134 19.113 19.000 -0.034 0.000 1.008 120 A HN 0.913 nan 8.150 nan 0.000 0.497 121 R N 0.000 120.482 120.500 -0.029 0.000 2.786 121 R HA 0.000 4.340 4.340 0.000 0.000 0.208 121 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 121 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 121 R HN 0.000 nan 8.270 nan 0.000 0.535