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_J 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 0.000 175.530 175.510 0.033 0.000 1.280 -5 N CA 0.000 53.071 53.050 0.035 0.000 0.885 -5 N CB 0.000 38.543 38.487 0.093 0.000 1.341 -4 L N 2.436 123.563 121.223 -0.159 0.000 2.362 -4 L HA -0.031 4.311 4.340 0.002 0.000 0.219 -4 L C 0.874 177.657 176.870 -0.145 0.000 1.134 -4 L CA 0.986 55.708 54.840 -0.198 0.000 0.807 -4 L CB -0.212 41.655 42.059 -0.320 0.000 0.927 -4 L HN 0.558 nan 8.230 nan 0.000 0.447 -3 Y N -1.755 118.622 120.300 0.127 0.000 2.490 -3 Y HA -0.016 4.535 4.550 0.003 0.000 0.285 -3 Y C 0.922 176.935 175.900 0.188 0.000 1.117 -3 Y CA -1.024 57.155 58.100 0.133 0.000 1.262 -3 Y CB -0.400 38.134 38.460 0.123 0.000 1.043 -3 Y HN -0.026 nan 8.280 nan 0.000 0.553 -2 F N 2.541 122.591 119.950 0.166 0.000 2.533 -2 F HA 0.092 4.620 4.527 0.002 0.000 0.378 -2 F C 0.933 176.807 175.800 0.124 0.000 1.070 -2 F CA -0.134 57.944 58.000 0.128 0.000 1.172 -2 F CB 0.533 39.585 39.000 0.087 0.000 1.085 -2 F HN 0.117 nan 8.300 nan 0.000 0.552 -1 Q N 4.478 124.161 119.800 -0.195 0.000 2.353 -1 Q HA 0.286 4.627 4.340 0.002 0.000 0.240 -1 Q C 1.133 176.907 176.000 -0.376 0.000 0.868 -1 Q CA 0.211 55.855 55.803 -0.265 0.000 0.944 -1 Q CB 0.561 29.279 28.738 -0.034 0.000 1.104 -1 Q HN 1.039 nan 8.270 nan 0.000 0.531 3 H N 0.532 119.524 119.070 -0.130 0.000 2.459 3 H HA 0.568 5.126 4.556 0.002 0.000 0.332 3 H C -0.801 174.482 175.328 -0.075 0.000 1.094 3 H CA -0.531 55.477 56.048 -0.067 0.000 1.224 3 H CB 2.647 32.401 29.762 -0.013 0.000 1.449 3 H HN 0.258 nan 8.280 nan 0.000 0.484 4 L N 4.127 125.376 121.223 0.044 0.000 2.376 4 L HA 0.357 4.698 4.340 0.002 0.000 0.275 4 L C -1.305 175.580 176.870 0.025 0.000 0.987 4 L CA -0.649 54.196 54.840 0.008 0.000 0.828 4 L CB 1.553 43.598 42.059 -0.023 0.000 1.249 4 L HN 0.291 nan 8.230 nan 0.000 0.409 5 V N 6.625 126.539 119.914 0.000 0.000 2.409 5 V HA 0.504 4.625 4.120 0.002 0.000 0.291 5 V C 0.018 176.076 176.094 -0.061 0.000 1.020 5 V CA -0.426 61.867 62.300 -0.012 0.000 0.848 5 V CB 1.505 33.325 31.823 -0.005 0.000 0.990 5 V HN 0.607 nan 8.190 nan 0.000 0.430 6 I N 4.322 124.846 120.570 -0.076 0.000 2.354 6 I HA 0.482 4.654 4.170 0.002 0.000 0.292 6 I C -0.004 175.897 176.117 -0.361 0.000 0.989 6 I CA -0.367 60.840 61.300 -0.155 0.000 1.188 6 I CB 1.648 39.629 38.000 -0.032 0.000 1.342 6 I HN 0.615 nan 8.210 nan 0.000 0.457 7 E N 5.237 125.270 120.200 -0.279 0.000 2.187 7 E HA 0.725 5.076 4.350 0.002 0.000 0.268 7 E C -0.996 175.404 176.600 -0.333 0.000 0.896 7 E CA -0.787 55.423 56.400 -0.316 0.000 0.766 7 E CB 2.396 32.060 29.700 -0.061 0.000 1.142 7 E HN 0.672 nan 8.360 nan 0.000 0.408 8 A N 2.081 124.611 122.820 -0.484 0.000 2.356 8 A HA 0.503 4.824 4.320 0.002 0.000 0.310 8 A C 0.011 177.346 177.584 -0.414 0.000 1.075 8 A CA -0.890 50.940 52.037 -0.346 0.000 0.746 8 A CB 0.996 19.913 19.000 -0.139 0.000 1.221 8 A HN 0.623 nan 8.150 nan 0.000 0.443 9 T N 0.152 114.316 114.554 -0.649 0.000 2.932 9 T HA 0.379 4.731 4.350 0.002 0.000 0.312 9 T C 1.341 175.729 174.700 -0.519 0.000 1.071 9 T CA 0.146 61.672 62.100 -0.955 0.000 1.128 9 T CB 1.055 68.954 68.868 -1.615 0.000 0.984 9 T HN 1.440 nan 8.240 nan 0.000 0.549 10 A N 2.895 125.494 122.820 -0.368 0.000 2.070 10 A HA -0.115 4.207 4.320 0.002 0.000 0.220 10 A C 2.188 179.754 177.584 -0.030 0.000 1.159 10 A CA 1.350 53.352 52.037 -0.058 0.000 0.656 10 A CB -0.823 18.240 19.000 0.105 0.000 0.800 10 A HN 0.975 nan 8.150 nan 0.000 0.453 11 N N -0.342 118.320 118.700 -0.064 0.000 2.461 11 N HA 0.041 4.782 4.740 0.002 0.000 0.188 11 N C 0.251 175.736 175.510 -0.042 0.000 1.134 11 N CA -0.056 52.994 53.050 -0.001 0.000 0.878 11 N CB -0.612 37.925 38.487 0.084 0.000 0.972 11 N HN 0.348 nan 8.380 nan 0.000 0.456 12 L N 1.656 122.821 121.223 -0.096 0.000 2.410 12 L HA 0.215 4.556 4.340 0.002 0.000 0.273 12 L C -0.051 176.813 176.870 -0.011 0.000 1.152 12 L CA -0.086 54.718 54.840 -0.060 0.000 0.855 12 L CB 0.392 42.401 42.059 -0.083 0.000 1.129 12 L HN 0.038 nan 8.230 nan 0.000 0.463 13 R N 5.774 126.274 120.500 -0.000 0.000 2.294 13 R HA 0.556 4.897 4.340 0.002 0.000 0.319 13 R C -0.972 175.334 176.300 0.009 0.000 0.984 13 R CA -0.674 55.429 56.100 0.005 0.000 0.861 13 R CB 1.013 31.315 30.300 0.004 0.000 1.104 13 R HN 0.623 nan 8.270 nan 0.000 0.451 14 L N 1.906 123.132 121.223 0.004 0.000 2.352 14 L HA 0.261 4.603 4.340 0.002 0.000 0.269 14 L C 1.329 178.193 176.870 -0.010 0.000 1.034 14 L CA -0.693 54.148 54.840 0.001 0.000 0.806 14 L CB 1.322 43.373 42.059 -0.014 0.000 1.244 14 L HN 0.563 nan 8.230 nan 0.000 0.447 15 E N 0.314 120.510 120.200 -0.008 0.000 2.285 15 E HA -0.021 4.330 4.350 0.002 0.000 0.194 15 E C 0.526 177.114 176.600 -0.021 0.000 0.997 15 E CA 0.692 57.086 56.400 -0.010 0.000 0.845 15 E CB 0.208 29.906 29.700 -0.004 0.000 0.782 15 E HN 0.817 nan 8.360 nan 0.000 0.491 16 T N -2.510 112.024 114.554 -0.034 0.000 0.000 16 T HA 0.403 4.754 4.350 0.002 0.000 0.000 16 T C 0.142 174.792 174.700 -0.084 0.000 0.000 16 T CA -0.673 61.398 62.100 -0.049 0.000 0.000 16 T CB 1.685 70.526 68.868 -0.045 0.000 0.000 16 T HN -0.028 nan 8.240 nan 0.000 0.000 17 S N 0.287 115.926 115.700 -0.102 0.000 2.600 17 S HA 0.346 4.817 4.470 0.002 0.000 0.265 17 S C -1.812 172.632 174.600 -0.259 0.000 1.325 17 S CA -0.867 57.239 58.200 -0.157 0.000 1.002 17 S CB 0.194 63.317 63.200 -0.128 0.000 0.921 17 S HN 0.564 nan 8.310 nan 0.000 0.554 18 P HA -0.045 nan 4.420 nan 0.000 0.216 18 P C 1.701 178.744 177.300 -0.429 0.000 1.150 18 P CA 1.764 64.368 63.100 -0.825 0.000 0.843 18 P CB -0.478 30.432 31.700 -1.316 0.000 0.787 19 G N -0.014 108.631 108.800 -0.259 0.000 2.418 19 G HA2 -0.276 3.685 3.960 0.002 0.000 0.217 19 G HA3 -0.276 3.685 3.960 0.002 0.000 0.217 19 G C 1.622 176.465 174.900 -0.096 0.000 1.158 19 G CA 0.984 46.002 45.100 -0.136 0.000 0.771 19 G HN 0.306 nan 8.290 nan 0.000 0.545 20 E N 0.116 120.257 120.200 -0.098 0.000 2.106 20 E HA -0.084 4.267 4.350 0.002 0.000 0.192 20 E C 2.254 178.824 176.600 -0.050 0.000 0.984 20 E CA 0.680 57.043 56.400 -0.062 0.000 0.806 20 E CB -0.463 29.204 29.700 -0.055 0.000 0.750 20 E HN 0.246 nan 8.360 nan 0.000 0.458 21 L N 0.427 121.606 121.223 -0.073 0.000 2.012 21 L HA -0.127 4.214 4.340 0.002 0.000 0.210 21 L C 2.211 179.085 176.870 0.007 0.000 1.073 21 L CA 1.782 56.605 54.840 -0.028 0.000 0.748 21 L CB -0.697 41.346 42.059 -0.028 0.000 0.891 21 L HN 0.321 nan 8.230 nan 0.000 0.431 22 L N -0.708 120.514 121.223 -0.001 0.000 2.043 22 L HA -0.268 4.074 4.340 0.002 0.000 0.212 22 L C 2.533 179.410 176.870 0.011 0.000 1.075 22 L CA 1.745 56.600 54.840 0.026 0.000 0.752 22 L CB -0.668 41.405 42.059 0.024 0.000 0.891 22 L HN 0.380 nan 8.230 nan 0.000 0.432 23 E N -0.504 119.693 120.200 -0.005 0.000 2.077 23 E HA -0.301 4.051 4.350 0.002 0.000 0.193 23 E C 2.178 178.787 176.600 0.014 0.000 0.989 23 E CA 1.247 57.645 56.400 -0.002 0.000 0.800 23 E CB -0.085 29.608 29.700 -0.011 0.000 0.746 23 E HN 0.493 nan 8.360 nan 0.000 0.452 24 Q N 0.388 120.197 119.800 0.015 0.000 2.079 24 Q HA -0.144 4.198 4.340 0.002 0.000 0.200 24 Q C 2.159 178.183 176.000 0.039 0.000 0.974 24 Q CA 1.304 57.123 55.803 0.026 0.000 0.840 24 Q CB -0.087 28.663 28.738 0.020 0.000 0.898 24 Q HN 0.243 nan 8.270 nan 0.000 0.430 25 A N 0.961 123.803 122.820 0.038 0.000 1.902 25 A HA -0.229 4.092 4.320 0.002 0.000 0.217 25 A C 1.763 179.378 177.584 0.051 0.000 1.181 25 A CA 1.762 53.825 52.037 0.043 0.000 0.623 25 A CB -0.704 18.321 19.000 0.041 0.000 0.818 25 A HN 0.434 nan 8.150 nan 0.000 0.443 26 N N 0.458 119.182 118.700 0.040 0.000 2.120 26 N HA -0.071 4.670 4.740 0.002 0.000 0.188 26 N C 1.843 177.416 175.510 0.105 0.000 1.024 26 N CA 1.622 54.697 53.050 0.042 0.000 0.852 26 N CB -0.592 37.895 38.487 0.001 0.000 1.003 26 N HN 0.462 nan 8.380 nan 0.000 0.424 27 A N 0.777 123.656 122.820 0.098 0.000 1.908 27 A HA -0.017 4.305 4.320 0.002 0.000 0.218 27 A C 2.321 179.998 177.584 0.154 0.000 1.181 27 A CA 2.026 54.149 52.037 0.143 0.000 0.627 27 A CB -1.017 18.039 19.000 0.094 0.000 0.818 27 A HN 0.317 nan 8.150 nan 0.000 0.445 28 A N -0.339 122.547 122.820 0.109 0.000 1.877 28 A HA -0.058 4.264 4.320 0.002 0.000 0.216 28 A C 2.194 179.860 177.584 0.138 0.000 1.186 28 A CA 1.547 53.642 52.037 0.096 0.000 0.620 28 A CB -0.627 18.414 19.000 0.069 0.000 0.822 28 A HN 0.475 nan 8.150 nan 0.000 0.443 29 L N -2.201 119.131 121.223 0.182 0.000 2.046 29 L HA -0.151 4.190 4.340 0.002 0.000 0.208 29 L C 2.485 179.604 176.870 0.415 0.000 1.077 29 L CA 1.446 56.465 54.840 0.297 0.000 0.747 29 L CB -0.490 41.693 42.059 0.207 0.000 0.896 29 L HN 0.474 nan 8.230 nan 0.000 0.432 30 F N 0.938 120.987 119.950 0.164 0.000 2.146 30 F HA -0.146 4.382 4.527 0.002 0.000 0.298 30 F C 2.426 178.269 175.800 0.072 0.000 1.096 30 F CA 0.919 59.002 58.000 0.137 0.000 1.275 30 F CB -0.462 38.586 39.000 0.079 0.000 1.008 30 F HN -0.004 nan 8.300 nan 0.000 0.480 31 A N -0.358 122.465 122.820 0.006 0.000 2.076 31 A HA -0.189 4.132 4.320 0.002 0.000 0.220 31 A C 2.303 179.808 177.584 -0.133 0.000 1.160 31 A CA 1.763 53.731 52.037 -0.115 0.000 0.653 31 A CB -1.331 17.656 19.000 -0.022 0.000 0.801 31 A HN 0.506 nan 8.150 nan 0.000 0.455 32 S N -1.385 114.265 115.700 -0.084 0.000 2.474 32 S HA 0.242 4.714 4.470 0.002 0.000 0.235 32 S C 1.600 176.070 174.600 -0.217 0.000 0.997 32 S CA 1.190 59.314 58.200 -0.127 0.000 0.949 32 S CB -0.791 62.343 63.200 -0.110 0.000 0.766 32 S HN 1.954 nan 8.310 nan 0.000 0.517 33 G N 0.908 109.546 108.800 -0.270 0.000 2.168 33 G HA2 -0.260 3.702 3.960 0.002 0.000 0.257 33 G HA3 -0.260 3.702 3.960 0.002 0.000 0.257 33 G C 0.711 175.429 174.900 -0.304 0.000 0.997 33 G CA 0.550 45.478 45.100 -0.286 0.000 0.708 33 G HN 0.540 nan 8.290 nan 0.000 0.520 34 Q N -1.494 118.003 119.800 -0.505 0.000 2.384 34 Q HA 0.346 4.687 4.340 0.002 0.000 0.207 34 Q C 0.264 175.841 176.000 -0.705 0.000 0.904 34 Q CA 0.748 56.089 55.803 -0.770 0.000 0.933 34 Q CB 0.453 28.433 28.738 -1.263 0.000 1.077 34 Q HN 0.586 nan 8.270 nan 0.000 0.522 35 F N -0.653 119.335 119.950 0.063 0.000 2.599 35 F HA 0.607 5.135 4.527 0.002 0.000 0.311 35 F C 0.795 176.725 175.800 0.215 0.000 1.076 35 F CA -1.781 56.289 58.000 0.117 0.000 0.937 35 F CB 0.928 40.004 39.000 0.128 0.000 1.282 35 F HN -0.208 nan 8.300 nan 0.000 0.460 36 G N 0.741 109.760 108.800 0.365 0.000 2.467 36 G HA2 0.181 4.143 3.960 0.002 0.000 0.257 36 G HA3 0.181 4.143 3.960 0.002 0.000 0.257 36 G C 0.704 175.704 174.900 0.167 0.000 1.227 36 G CA -0.228 45.035 45.100 0.272 0.000 0.835 36 G HN 0.752 nan 8.290 nan 0.000 0.556 37 E N 1.809 121.970 120.200 -0.064 0.000 2.049 37 E HA -0.213 4.138 4.350 0.002 0.000 0.198 37 E C 2.521 178.962 176.600 -0.264 0.000 1.007 37 E CA 1.621 57.674 56.400 -0.579 0.000 0.809 37 E CB -0.168 29.114 29.700 -0.697 0.000 0.749 37 E HN 0.481 nan 8.360 nan 0.000 0.450 38 A N 0.621 123.370 122.820 -0.118 0.000 2.168 38 A HA -0.103 4.219 4.320 0.002 0.000 0.215 38 A C 1.532 179.112 177.584 -0.007 0.000 1.152 38 A CA 1.197 53.199 52.037 -0.058 0.000 0.716 38 A CB -0.097 18.892 19.000 -0.018 0.000 0.794 38 A HN 0.152 nan 8.150 nan 0.000 0.465 39 D N -0.286 120.127 120.400 0.022 0.000 2.347 39 D HA 0.099 4.740 4.640 0.002 0.000 0.213 39 D C 0.320 176.552 176.300 -0.113 0.000 0.985 39 D CA 0.337 54.350 54.000 0.023 0.000 0.879 39 D CB -0.023 40.818 40.800 0.068 0.000 0.919 39 D HN 0.449 nan 8.370 nan 0.000 0.526 40 I N 1.547 122.037 120.570 -0.133 0.000 2.363 40 I HA 0.063 4.235 4.170 0.002 0.000 0.292 40 I C 0.275 176.299 176.117 -0.155 0.000 1.075 40 I CA 0.172 61.353 61.300 -0.198 0.000 1.333 40 I CB 0.334 38.244 38.000 -0.150 0.000 1.415 40 I HN -0.451 nan 8.210 nan 0.000 0.502 41 K N 5.263 125.548 120.400 -0.190 0.000 2.483 41 K HA 0.513 4.834 4.320 0.002 0.000 0.256 41 K C -0.918 175.665 176.600 -0.029 0.000 0.961 41 K CA -0.403 55.824 56.287 -0.099 0.000 0.873 41 K CB 1.788 34.220 32.500 -0.114 0.000 1.107 41 K HN 0.475 nan 8.250 nan 0.000 0.432 42 S N 2.640 118.341 115.700 0.001 0.000 2.566 42 S HA 0.594 5.066 4.470 0.002 0.000 0.298 42 S C -0.867 173.770 174.600 0.062 0.000 1.083 42 S CA -1.099 57.120 58.200 0.031 0.000 0.978 42 S CB 1.494 64.704 63.200 0.018 0.000 1.073 42 S HN 0.625 nan 8.310 nan 0.000 0.491 43 R N 0.718 121.267 120.500 0.082 0.000 2.668 43 R HA 0.558 4.899 4.340 0.002 0.000 0.272 43 R C -2.131 174.255 176.300 0.143 0.000 1.019 43 R CA -0.711 55.452 56.100 0.106 0.000 0.894 43 R CB 0.718 31.068 30.300 0.082 0.000 1.228 43 R HN 0.603 nan 8.270 nan 0.000 0.460 44 F N 1.581 121.533 119.950 0.004 0.000 2.493 44 F HA 0.579 5.107 4.527 0.002 0.000 0.329 44 F C -1.114 174.687 175.800 0.002 0.000 1.126 44 F CA -0.893 57.107 58.000 -0.000 0.000 0.937 44 F CB 1.920 40.916 39.000 -0.006 0.000 1.146 44 F HN 0.390 nan 8.300 nan 0.000 0.442 45 V N 5.718 125.406 119.914 -0.376 0.000 2.540 45 V HA 0.599 4.721 4.120 0.002 0.000 0.302 45 V C -0.803 175.076 176.094 -0.358 0.000 1.035 45 V CA -0.103 62.074 62.300 -0.205 0.000 0.873 45 V CB 1.970 33.722 31.823 -0.119 0.000 0.992 45 V HN 0.855 nan 8.190 nan 0.000 0.428 46 T N 8.306 122.818 114.554 -0.069 0.000 2.767 46 T HA 0.518 4.869 4.350 0.002 0.000 0.288 46 T C -0.183 174.487 174.700 -0.049 0.000 0.963 46 T CA -0.154 61.922 62.100 -0.041 0.000 1.019 46 T CB 0.743 69.676 68.868 0.108 0.000 0.923 46 T HN 0.595 nan 8.240 nan 0.000 0.468 47 L N 3.812 124.973 121.223 -0.103 0.000 2.261 47 L HA 0.314 4.655 4.340 0.002 0.000 0.289 47 L C 1.387 178.326 176.870 0.115 0.000 1.059 47 L CA -0.532 54.296 54.840 -0.021 0.000 0.816 47 L CB 0.722 42.734 42.059 -0.077 0.000 1.191 47 L HN 0.611 nan 8.230 nan 0.000 0.431 48 E N 2.526 122.809 120.200 0.137 0.000 2.318 48 E HA 0.102 4.453 4.350 0.002 0.000 0.193 48 E C 0.442 177.132 176.600 0.151 0.000 0.998 48 E CA 0.238 56.737 56.400 0.165 0.000 0.859 48 E CB 0.643 30.392 29.700 0.082 0.000 0.812 48 E HN 0.621 nan 8.360 nan 0.000 0.492 49 A N 1.200 124.104 122.820 0.139 0.000 2.363 49 A HA 0.534 4.856 4.320 0.002 0.000 0.296 49 A C -1.128 176.511 177.584 0.091 0.000 1.237 49 A CA -0.735 51.307 52.037 0.009 0.000 0.773 49 A CB 0.051 19.052 19.000 0.001 0.000 1.153 49 A HN 0.152 nan 8.150 nan 0.000 0.473 50 Y N 0.156 120.462 120.300 0.011 0.000 2.562 50 Y HA 0.913 5.464 4.550 0.003 0.000 0.345 50 Y C -0.613 175.330 175.900 0.072 0.000 1.045 50 Y CA -1.473 56.657 58.100 0.051 0.000 1.028 50 Y CB 1.377 39.833 38.460 -0.006 0.000 1.297 50 Y HN 0.464 nan 8.280 nan 0.000 0.463 51 R N 1.828 122.463 120.500 0.224 0.000 2.698 51 R HA 0.388 4.730 4.340 0.002 0.000 0.275 51 R C -1.820 174.619 176.300 0.231 0.000 1.001 51 R CA -0.921 55.270 56.100 0.153 0.000 0.896 51 R CB 2.410 32.739 30.300 0.047 0.000 1.218 51 R HN 0.996 nan 8.270 nan 0.000 0.462 52 Q N 0.758 120.677 119.800 0.197 0.000 2.310 52 Q HA 0.485 4.826 4.340 0.002 0.000 0.270 52 Q C 0.158 176.199 176.000 0.069 0.000 1.025 52 Q CA 0.105 55.990 55.803 0.138 0.000 0.772 52 Q CB 1.667 30.533 28.738 0.214 0.000 1.253 52 Q HN 0.826 nan 8.270 nan 0.000 0.450 53 G N 1.983 110.797 108.800 0.023 0.000 2.564 53 G HA2 -0.381 3.580 3.960 0.002 0.000 0.273 53 G HA3 -0.381 3.580 3.960 0.002 0.000 0.273 53 G C 0.448 175.358 174.900 0.016 0.000 1.242 53 G CA 0.580 45.687 45.100 0.012 0.000 0.951 53 G HN 0.995 nan 8.290 nan 0.000 0.564 54 T N -2.492 112.070 114.554 0.013 0.000 2.986 54 T HA 0.691 5.043 4.350 0.002 0.000 0.264 54 T C 1.169 175.875 174.700 0.011 0.000 0.964 54 T CA 1.328 63.434 62.100 0.009 0.000 0.895 54 T CB 0.168 69.038 68.868 0.003 0.000 1.163 54 T HN 2.167 nan 8.240 nan 0.000 0.517 55 A N 1.254 124.083 122.820 0.015 0.000 2.425 55 A HA 0.740 5.062 4.320 0.002 0.000 0.242 55 A C 1.034 178.629 177.584 0.018 0.000 1.077 55 A CA -0.024 52.022 52.037 0.016 0.000 0.781 55 A CB -0.152 18.859 19.000 0.019 0.000 1.020 55 A HN 0.866 nan 8.150 nan 0.000 0.494 56 A N 2.075 124.903 122.820 0.014 0.000 3.197 56 A HA 0.475 4.797 4.320 0.002 0.000 0.263 56 A C 0.152 177.747 177.584 0.019 0.000 1.524 56 A CA -0.060 51.985 52.037 0.013 0.000 1.176 56 A CB -0.875 18.130 19.000 0.008 0.000 1.096 56 A HN 1.484 nan 8.150 nan 0.000 0.655 57 V N 0.092 120.022 119.914 0.027 0.000 2.667 57 V HA 0.483 4.604 4.120 0.002 0.000 0.308 57 V C -0.113 176.010 176.094 0.048 0.000 1.048 57 V CA -0.821 61.498 62.300 0.033 0.000 0.928 57 V CB 1.755 33.598 31.823 0.033 0.000 1.004 57 V HN 0.732 nan 8.190 nan 0.000 0.444 58 E N 6.104 126.334 120.200 0.050 0.000 2.289 58 E HA 0.505 4.856 4.350 0.002 0.000 0.278 58 E C -0.491 176.160 176.600 0.085 0.000 1.032 58 E CA -0.305 56.138 56.400 0.072 0.000 0.854 58 E CB 0.791 30.530 29.700 0.065 0.000 1.046 58 E HN 0.711 nan 8.360 nan 0.000 0.409 59 R N 2.424 122.998 120.500 0.125 0.000 2.771 59 R HA 0.748 5.089 4.340 0.002 0.000 0.274 59 R C -1.405 174.974 176.300 0.133 0.000 0.987 59 R CA -0.919 55.256 56.100 0.126 0.000 0.908 59 R CB 2.290 32.677 30.300 0.144 0.000 1.213 59 R HN 0.596 nan 8.270 nan 0.000 0.468 60 A N 1.457 124.320 122.820 0.072 0.000 2.413 60 A HA 0.789 5.110 4.320 0.002 0.000 0.307 60 A C -1.620 175.984 177.584 0.033 0.000 1.087 60 A CA -0.628 51.376 52.037 -0.055 0.000 0.750 60 A CB 1.088 20.044 19.000 -0.074 0.000 1.296 60 A HN 0.714 nan 8.150 nan 0.000 0.423 61 Y N -0.780 119.459 120.300 -0.102 0.000 2.615 61 Y HA 0.826 5.377 4.550 0.002 0.000 0.341 61 Y C -1.679 174.182 175.900 -0.064 0.000 1.089 61 Y CA -1.952 56.113 58.100 -0.058 0.000 1.049 61 Y CB 1.374 39.812 38.460 -0.036 0.000 1.296 61 Y HN 0.728 nan 8.280 nan 0.000 0.470 62 L N 2.776 124.134 121.223 0.224 0.000 2.470 62 L HA 0.597 4.938 4.340 0.002 0.000 0.268 62 L C -1.905 175.096 176.870 0.218 0.000 0.964 62 L CA -0.411 54.506 54.840 0.128 0.000 0.839 62 L CB 1.770 43.874 42.059 0.075 0.000 1.276 62 L HN 1.005 nan 8.230 nan 0.000 0.403 63 H N 3.555 122.667 119.070 0.070 0.000 2.717 63 H HA 0.919 5.477 4.556 0.002 0.000 0.366 63 H C -1.490 173.840 175.328 0.004 0.000 1.132 63 H CA 0.060 56.137 56.048 0.048 0.000 1.180 63 H CB 2.030 31.833 29.762 0.068 0.000 1.678 63 H HN 0.874 nan 8.280 nan 0.000 0.537 64 A N 2.895 125.317 122.820 -0.664 0.000 2.435 64 A HA 0.573 4.894 4.320 0.002 0.000 0.304 64 A C -1.209 175.993 177.584 -0.637 0.000 1.064 64 A CA -0.506 51.242 52.037 -0.481 0.000 0.727 64 A CB 0.952 19.832 19.000 -0.199 0.000 1.284 64 A HN 0.799 nan 8.150 nan 0.000 0.415 65 C N 3.293 122.413 119.300 -0.300 0.000 2.344 65 C HA 0.666 5.128 4.460 0.002 0.000 0.326 65 C C -0.942 174.010 174.990 -0.064 0.000 1.201 65 C CA -0.563 58.372 59.018 -0.139 0.000 1.410 65 C CB -0.511 27.218 27.740 -0.020 0.000 2.070 65 C HN 0.917 nan 8.230 nan 0.000 0.445 66 L N 6.138 127.332 121.223 -0.048 0.000 2.265 66 L HA 0.554 4.896 4.340 0.002 0.000 0.288 66 L C 0.056 176.921 176.870 -0.008 0.000 1.058 66 L CA 0.868 55.692 54.840 -0.027 0.000 0.809 66 L CB 1.404 43.451 42.059 -0.020 0.000 1.179 66 L HN 0.736 nan 8.230 nan 0.000 0.429 67 S N 6.701 122.402 115.700 0.001 0.000 2.433 67 S HA 0.691 5.162 4.470 0.002 0.000 0.310 67 S C -0.224 174.357 174.600 -0.031 0.000 1.097 67 S CA -0.565 57.639 58.200 0.006 0.000 1.103 67 S CB 0.641 63.866 63.200 0.041 0.000 0.992 67 S HN 0.624 nan 8.310 nan 0.000 0.469 68 I N 0.085 120.634 120.570 -0.036 0.000 3.170 68 I HA 0.640 4.811 4.170 0.002 0.000 0.312 68 I C -0.911 175.153 176.117 -0.087 0.000 1.085 68 I CA -1.494 59.778 61.300 -0.047 0.000 0.999 68 I CB 1.010 39.045 38.000 0.059 0.000 1.233 68 I HN 0.345 nan 8.210 nan 0.000 0.467 69 L N 2.006 123.168 121.223 -0.102 0.000 2.418 69 L HA 0.242 4.583 4.340 0.002 0.000 0.265 69 L C -0.142 176.697 176.870 -0.050 0.000 1.143 69 L CA -0.560 54.203 54.840 -0.127 0.000 0.809 69 L CB 0.527 42.499 42.059 -0.144 0.000 1.124 69 L HN 0.714 nan 8.230 nan 0.000 0.456 70 D N 0.708 121.081 120.400 -0.045 0.000 2.363 70 D HA 0.242 4.884 4.640 0.002 0.000 0.240 70 D C 0.958 177.251 176.300 -0.013 0.000 1.236 70 D CA 0.234 54.222 54.000 -0.019 0.000 0.927 70 D CB 0.797 41.590 40.800 -0.012 0.000 1.150 70 D HN 0.737 nan 8.370 nan 0.000 0.458 71 G N -0.495 108.302 108.800 -0.006 0.000 2.179 71 G HA2 -0.221 3.740 3.960 0.002 0.000 0.220 71 G HA3 -0.221 3.740 3.960 0.002 0.000 0.220 71 G C 0.317 175.214 174.900 -0.005 0.000 0.990 71 G CA 0.005 45.103 45.100 -0.004 0.000 0.646 71 G HN 0.663 nan 8.290 nan 0.000 0.517 72 R N 0.152 120.650 120.500 -0.003 0.000 2.553 72 R HA 0.572 4.913 4.340 0.002 0.000 0.263 72 R C -0.776 175.521 176.300 -0.005 0.000 1.066 72 R CA -0.744 55.353 56.100 -0.006 0.000 1.135 72 R CB 0.655 30.954 30.300 -0.001 0.000 1.148 72 R HN 0.154 nan 8.270 nan 0.000 0.558 73 D N -0.526 119.868 120.400 -0.010 0.000 2.277 73 D HA 0.241 4.882 4.640 0.002 0.000 0.250 73 D C 0.725 177.022 176.300 -0.005 0.000 1.032 73 D CA -0.200 53.796 54.000 -0.008 0.000 0.947 73 D CB 1.874 42.668 40.800 -0.011 0.000 1.159 73 D HN 0.516 nan 8.370 nan 0.000 0.460 74 A N 2.373 125.191 122.820 -0.002 0.000 1.903 74 A HA -0.215 4.107 4.320 0.002 0.000 0.219 74 A C 2.000 179.584 177.584 -0.000 0.000 1.191 74 A CA 2.698 54.735 52.037 0.000 0.000 0.638 74 A CB -0.842 18.158 19.000 0.000 0.000 0.823 74 A HN 0.620 nan 8.150 nan 0.000 0.451 75 A N -1.434 121.383 122.820 -0.005 0.000 1.902 75 A HA -0.076 4.246 4.320 0.002 0.000 0.217 75 A C 2.310 179.889 177.584 -0.008 0.000 1.181 75 A CA 2.301 54.334 52.037 -0.006 0.000 0.623 75 A CB -1.219 17.775 19.000 -0.011 0.000 0.818 75 A HN 0.456 nan 8.150 nan 0.000 0.443 76 T N -0.302 114.245 114.554 -0.013 0.000 2.777 76 T HA -0.111 4.241 4.350 0.002 0.000 0.266 76 T C 2.041 176.743 174.700 0.003 0.000 1.040 76 T CA 1.393 63.483 62.100 -0.018 0.000 1.141 76 T CB -0.227 68.618 68.868 -0.037 0.000 0.868 76 T HN 0.512 nan 8.240 nan 0.000 0.444 77 R N 0.933 121.440 120.500 0.012 0.000 2.073 77 R HA -0.085 4.257 4.340 0.002 0.000 0.234 77 R C 2.685 178.999 176.300 0.024 0.000 1.134 77 R CA 1.126 57.242 56.100 0.027 0.000 0.952 77 R CB -0.347 29.966 30.300 0.023 0.000 0.850 77 R HN 0.329 nan 8.270 nan 0.000 0.433 78 Q N 1.031 120.840 119.800 0.014 0.000 2.096 78 Q HA -0.147 4.194 4.340 0.002 0.000 0.204 78 Q C 1.994 178.002 176.000 0.014 0.000 0.982 78 Q CA 2.059 57.870 55.803 0.013 0.000 0.850 78 Q CB -0.111 28.631 28.738 0.008 0.000 0.901 78 Q HN 0.348 nan 8.270 nan 0.000 0.422 79 A N 0.816 123.641 122.820 0.010 0.000 1.902 79 A HA -0.133 4.188 4.320 0.002 0.000 0.217 79 A C 2.308 179.905 177.584 0.021 0.000 1.181 79 A CA 1.227 53.269 52.037 0.008 0.000 0.623 79 A CB -0.697 18.301 19.000 -0.004 0.000 0.818 79 A HN 0.417 nan 8.150 nan 0.000 0.443 80 L N -0.721 120.523 121.223 0.035 0.000 2.046 80 L HA -0.128 4.214 4.340 0.002 0.000 0.208 80 L C 2.853 179.753 176.870 0.050 0.000 1.077 80 L CA 1.116 55.995 54.840 0.065 0.000 0.747 80 L CB -0.836 41.288 42.059 0.110 0.000 0.896 80 L HN 0.489 nan 8.230 nan 0.000 0.432 81 G N -0.584 108.237 108.800 0.036 0.000 2.421 81 G HA2 -0.224 3.737 3.960 0.002 0.000 0.216 81 G HA3 -0.224 3.737 3.960 0.002 0.000 0.216 81 G C 1.472 176.385 174.900 0.020 0.000 1.171 81 G CA 0.408 45.522 45.100 0.023 0.000 0.775 81 G HN 0.261 nan 8.290 nan 0.000 0.543 82 E N 0.988 121.201 120.200 0.020 0.000 2.106 82 E HA -0.060 4.291 4.350 0.002 0.000 0.192 82 E C 2.931 179.543 176.600 0.020 0.000 0.984 82 E CA 0.935 57.346 56.400 0.018 0.000 0.806 82 E CB -0.396 29.312 29.700 0.014 0.000 0.750 82 E HN 0.345 nan 8.360 nan 0.000 0.458 83 S N 1.143 116.858 115.700 0.024 0.000 2.356 83 S HA -0.090 4.381 4.470 0.002 0.000 0.223 83 S C 2.151 176.769 174.600 0.031 0.000 1.032 83 S CA 0.782 58.999 58.200 0.028 0.000 1.005 83 S CB -0.223 62.999 63.200 0.036 0.000 0.867 83 S HN 0.187 nan 8.310 nan 0.000 0.449 84 L N 0.367 121.609 121.223 0.031 0.000 2.093 84 L HA -0.127 4.214 4.340 0.002 0.000 0.208 84 L C 2.718 179.600 176.870 0.019 0.000 1.085 84 L CA 0.783 55.639 54.840 0.025 0.000 0.755 84 L CB -0.536 41.532 42.059 0.014 0.000 0.904 84 L HN 0.454 nan 8.230 nan 0.000 0.435 85 C N 0.479 119.789 119.300 0.017 0.000 2.425 85 C HA -0.159 4.302 4.460 0.002 0.000 0.277 85 C C 2.608 177.613 174.990 0.023 0.000 1.280 85 C CA 1.070 60.100 59.018 0.020 0.000 1.744 85 C CB -0.606 27.147 27.740 0.020 0.000 1.989 85 C HN 0.511 nan 8.230 nan 0.000 0.491 86 E N -0.292 119.922 120.200 0.022 0.000 2.051 86 E HA -0.178 4.174 4.350 0.002 0.000 0.192 86 E C 2.171 178.785 176.600 0.024 0.000 0.991 86 E CA 1.678 58.091 56.400 0.022 0.000 0.799 86 E CB -0.133 29.578 29.700 0.019 0.000 0.748 86 E HN 0.547 nan 8.360 nan 0.000 0.449 87 V N 1.526 121.455 119.914 0.026 0.000 2.261 87 V HA -0.278 3.844 4.120 0.002 0.000 0.246 87 V C 2.340 178.454 176.094 0.033 0.000 1.047 87 V CA 1.580 63.898 62.300 0.029 0.000 1.015 87 V CB -0.498 31.345 31.823 0.033 0.000 0.642 87 V HN 0.275 nan 8.190 nan 0.000 0.446 88 L N 0.016 121.261 121.223 0.036 0.000 1.994 88 L HA -0.186 4.155 4.340 0.002 0.000 0.208 88 L C 2.769 179.664 176.870 0.042 0.000 1.071 88 L CA 1.786 56.653 54.840 0.045 0.000 0.745 88 L CB -0.910 41.174 42.059 0.041 0.000 0.892 88 L HN 0.381 nan 8.230 nan 0.000 0.431 89 A N 0.312 123.154 122.820 0.035 0.000 1.933 89 A HA -0.138 4.184 4.320 0.002 0.000 0.218 89 A C 2.352 179.952 177.584 0.028 0.000 1.175 89 A CA 1.729 53.785 52.037 0.033 0.000 0.628 89 A CB -1.210 17.807 19.000 0.029 0.000 0.814 89 A HN 0.473 nan 8.150 nan 0.000 0.444 90 G N -0.997 107.818 108.800 0.025 0.000 2.471 90 G HA2 0.108 4.070 3.960 0.002 0.000 0.219 90 G HA3 0.108 4.070 3.960 0.002 0.000 0.219 90 G C 1.426 176.338 174.900 0.019 0.000 1.125 90 G CA 1.096 46.207 45.100 0.020 0.000 0.775 90 G HN 0.795 nan 8.290 nan 0.000 0.548 91 A N -0.222 122.612 122.820 0.024 0.000 2.178 91 A HA 0.464 4.786 4.320 0.002 0.000 0.211 91 A C 0.913 178.511 177.584 0.023 0.000 1.157 91 A CA 0.050 52.100 52.037 0.022 0.000 0.780 91 A CB 0.184 19.203 19.000 0.031 0.000 0.828 91 A HN 0.129 nan 8.150 nan 0.000 0.476 92 V N 0.710 120.640 119.914 0.027 0.000 2.470 92 V HA 0.317 4.438 4.120 0.002 0.000 0.276 92 V C 1.410 177.515 176.094 0.018 0.000 1.040 92 V CA 0.396 62.712 62.300 0.026 0.000 1.008 92 V CB 0.672 32.513 31.823 0.031 0.000 0.990 92 V HN 0.452 nan 8.190 nan 0.000 0.477 93 A N 4.066 126.894 122.820 0.014 0.000 1.911 93 A HA 0.653 4.975 4.320 0.002 0.000 0.212 93 A C 1.116 178.707 177.584 0.012 0.000 1.189 93 A CA 1.023 53.066 52.037 0.010 0.000 0.639 93 A CB -0.015 18.988 19.000 0.006 0.000 0.839 93 A HN 1.290 nan 8.150 nan 0.000 0.449 94 G N -3.528 105.280 108.800 0.013 0.000 2.323 94 G HA2 0.570 4.532 3.960 0.002 0.000 0.291 94 G HA3 0.570 4.532 3.960 0.002 0.000 0.291 94 G C -0.417 174.490 174.900 0.011 0.000 1.278 94 G CA 0.065 45.173 45.100 0.014 0.000 0.860 94 G HN 1.778 nan 8.290 nan 0.000 0.504 95 G N -1.772 107.037 108.800 0.014 0.000 2.308 95 G HA2 0.699 4.660 3.960 0.002 0.000 0.288 95 G HA3 0.699 4.660 3.960 0.002 0.000 0.288 95 G C 0.660 175.575 174.900 0.024 0.000 1.722 95 G CA 1.358 46.464 45.100 0.011 0.000 0.924 95 G HN 2.812 nan 8.290 nan 0.000 0.732 96 G N 1.196 110.017 108.800 0.034 0.000 2.645 96 G HA2 0.131 4.092 3.960 0.002 0.000 0.239 96 G HA3 0.131 4.092 3.960 0.002 0.000 0.239 96 G C 0.661 175.584 174.900 0.039 0.000 1.331 96 G CA 1.056 46.184 45.100 0.048 0.000 0.890 96 G HN 2.038 nan 8.290 nan 0.000 0.572 97 E N 0.199 120.423 120.200 0.041 0.000 2.624 97 E HA 0.327 4.678 4.350 0.002 0.000 0.210 97 E C 0.653 177.271 176.600 0.031 0.000 0.997 97 E CA 0.677 57.097 56.400 0.032 0.000 0.999 97 E CB 0.280 29.998 29.700 0.029 0.000 1.040 97 E HN 0.920 nan 8.360 nan 0.000 0.469 98 E N -0.125 120.096 120.200 0.035 0.000 2.350 98 E HA 0.514 4.866 4.350 0.002 0.000 0.243 98 E C 0.081 176.702 176.600 0.034 0.000 0.959 98 E CA -1.171 55.249 56.400 0.032 0.000 0.883 98 E CB 0.187 29.907 29.700 0.033 0.000 1.820 98 E HN 0.010 nan 8.360 nan 0.000 0.441 99 G N -0.119 108.700 108.800 0.033 0.000 2.636 99 G HA2 0.393 4.354 3.960 0.002 0.000 0.246 99 G HA3 0.393 4.354 3.960 0.002 0.000 0.246 99 G C -0.593 174.333 174.900 0.044 0.000 1.216 99 G CA -0.476 44.644 45.100 0.034 0.000 0.854 99 G HN 0.186 nan 8.290 nan 0.000 0.572 100 V N 1.574 121.515 119.914 0.045 0.000 2.384 100 V HA 0.227 4.348 4.120 0.002 0.000 0.287 100 V C 0.186 176.321 176.094 0.067 0.000 1.020 100 V CA -0.540 61.795 62.300 0.059 0.000 0.850 100 V CB 1.348 33.199 31.823 0.047 0.000 0.987 100 V HN 0.760 nan 8.190 nan 0.000 0.436 101 Q N 3.115 122.969 119.800 0.090 0.000 2.296 101 Q HA 0.463 4.804 4.340 0.002 0.000 0.262 101 Q C -0.911 175.152 176.000 0.104 0.000 0.981 101 Q CA -0.174 55.676 55.803 0.077 0.000 0.905 101 Q CB 1.861 30.630 28.738 0.052 0.000 1.186 101 Q HN 0.590 nan 8.270 nan 0.000 0.399 102 V N 2.337 122.299 119.914 0.081 0.000 2.495 102 V HA 0.531 4.652 4.120 0.002 0.000 0.298 102 V C -0.280 175.868 176.094 0.090 0.000 1.031 102 V CA -0.557 61.798 62.300 0.091 0.000 0.871 102 V CB 1.749 33.611 31.823 0.065 0.000 0.988 102 V HN 0.902 nan 8.190 nan 0.000 0.432 103 S N 3.058 118.838 115.700 0.133 0.000 2.564 103 S HA 0.895 5.366 4.470 0.002 0.000 0.274 103 S C -1.253 173.403 174.600 0.093 0.000 1.124 103 S CA -0.813 57.479 58.200 0.153 0.000 0.869 103 S CB 2.167 65.501 63.200 0.223 0.000 1.105 103 S HN 0.475 nan 8.310 nan 0.000 0.472 104 V N 1.418 121.356 119.914 0.040 0.000 2.569 104 V HA 0.527 4.648 4.120 0.002 0.000 0.301 104 V C -0.403 175.693 176.094 0.003 0.000 1.044 104 V CA -0.540 61.718 62.300 -0.069 0.000 0.874 104 V CB 1.449 33.246 31.823 -0.043 0.000 1.002 104 V HN 1.034 nan 8.190 nan 0.000 0.424 105 E N 3.543 123.734 120.200 -0.015 0.000 2.231 105 E HA 0.656 5.008 4.350 0.002 0.000 0.277 105 E C -1.515 175.088 176.600 0.005 0.000 0.999 105 E CA -0.519 55.910 56.400 0.048 0.000 0.827 105 E CB 2.000 31.772 29.700 0.120 0.000 1.101 105 E HN 0.475 nan 8.360 nan 0.000 0.393 106 V N 5.552 125.478 119.914 0.019 0.000 2.378 106 V HA 0.405 4.526 4.120 0.002 0.000 0.288 106 V C -0.129 175.977 176.094 0.021 0.000 1.016 106 V CA -0.657 61.654 62.300 0.018 0.000 0.840 106 V CB 0.989 32.827 31.823 0.026 0.000 0.994 106 V HN 0.706 nan 8.190 nan 0.000 0.431 107 R N 3.170 123.680 120.500 0.017 0.000 2.873 107 R HA 0.845 5.187 4.340 0.002 0.000 0.264 107 R C -0.750 175.554 176.300 0.006 0.000 1.026 107 R CA -0.917 55.191 56.100 0.015 0.000 1.002 107 R CB 2.414 32.725 30.300 0.019 0.000 1.174 107 R HN 0.564 nan 8.270 nan 0.000 0.488 111 R N 3.149 123.656 120.500 0.013 0.000 2.115 111 R HA -0.034 4.307 4.340 0.002 0.000 0.230 111 R C 1.456 177.802 176.300 0.078 0.000 1.111 111 R CA 1.777 57.896 56.100 0.032 0.000 0.976 111 R CB -0.141 30.156 30.300 -0.006 0.000 0.870 111 R HN 0.325 nan 8.270 nan 0.000 0.445 112 A N 1.164 124.015 122.820 0.053 0.000 2.024 112 A HA -0.137 4.184 4.320 0.002 0.000 0.220 112 A C 2.057 179.676 177.584 0.059 0.000 1.164 112 A CA 1.698 53.764 52.037 0.049 0.000 0.643 112 A CB -0.324 18.695 19.000 0.032 0.000 0.806 112 A HN 0.654 nan 8.150 nan 0.000 0.451 113 S N -3.072 112.674 115.700 0.078 0.000 2.539 113 S HA 0.214 4.686 4.470 0.002 0.000 0.221 113 S C 0.185 174.846 174.600 0.101 0.000 0.987 113 S CA -0.477 57.765 58.200 0.071 0.000 0.929 113 S CB -0.417 62.816 63.200 0.055 0.000 0.832 113 S HN 0.381 nan 8.310 nan 0.000 0.492 114 Y N 3.408 123.707 120.300 -0.003 0.000 2.480 114 Y HA 0.558 5.109 4.550 0.003 0.000 0.341 114 Y C 0.208 176.104 175.900 -0.007 0.000 1.031 114 Y CA -1.055 57.042 58.100 -0.005 0.000 1.295 114 Y CB 0.021 38.476 38.460 -0.009 0.000 1.162 114 Y HN 0.354 nan 8.280 nan 0.000 0.523 115 A N 7.681 130.292 122.820 -0.350 0.000 2.312 115 A HA 0.765 5.086 4.320 0.002 0.000 0.326 115 A C -0.988 176.376 177.584 -0.367 0.000 1.172 115 A CA -0.779 51.115 52.037 -0.239 0.000 0.821 115 A CB 0.637 19.552 19.000 -0.142 0.000 1.166 115 A HN 0.777 nan 8.150 nan 0.000 0.493 116 K N 1.129 121.435 120.400 -0.157 0.000 2.551 116 K HA 0.806 5.128 4.320 0.002 0.000 0.269 116 K C -1.072 175.641 176.600 0.188 0.000 0.949 116 K CA -0.908 55.355 56.287 -0.040 0.000 0.849 116 K CB 2.044 34.453 32.500 -0.152 0.000 1.411 116 K HN 0.739 nan 8.250 nan 0.000 0.432 117 R N 1.101 121.778 120.500 0.295 0.000 2.663 117 R HA 0.427 4.768 4.340 0.002 0.000 0.267 117 R C -1.875 174.483 176.300 0.097 0.000 1.038 117 R CA -0.791 55.442 56.100 0.222 0.000 0.886 117 R CB 2.448 32.799 30.300 0.086 0.000 1.249 117 R HN 0.459 nan 8.270 nan 0.000 0.463 118 V N 3.321 123.162 119.914 -0.121 0.000 2.384 118 V HA 0.373 4.495 4.120 0.002 0.000 0.287 118 V C -0.422 175.609 176.094 -0.105 0.000 1.020 118 V CA -0.752 61.421 62.300 -0.212 0.000 0.850 118 V CB 1.704 33.270 31.823 -0.428 0.000 0.987 118 V HN 0.479 nan 8.190 nan 0.000 0.436 119 V N 5.059 124.934 119.914 -0.065 0.000 2.334 119 V HA 0.530 4.652 4.120 0.002 0.000 0.267 119 V C 0.816 176.881 176.094 -0.048 0.000 1.040 119 V CA -0.473 61.802 62.300 -0.042 0.000 0.866 119 V CB 1.114 32.924 31.823 -0.021 0.000 1.019 119 V HN 0.983 nan 8.190 nan 0.000 0.468 120 A N 5.578 128.369 122.820 -0.049 0.000 2.445 120 A HA 0.411 4.733 4.320 0.002 0.000 0.242 120 A C 0.734 178.298 177.584 -0.034 0.000 1.075 120 A CA -0.119 51.889 52.037 -0.048 0.000 0.777 120 A CB 0.156 19.130 19.000 -0.043 0.000 1.013 120 A HN 0.901 nan 8.150 nan 0.000 0.493 121 R N 0.000 120.481 120.500 -0.032 0.000 2.786 121 R HA 0.000 4.341 4.340 0.002 0.000 0.208 121 R CA 0.000 56.086 56.100 -0.024 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