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 3cb7_1_B DATA FIRST_RESID 1 DATA SEQUENCE EAEAKTFTRc SLAREMYKLG VPKNQLARWT cIAEHESSYN TKAVGSLNSN DATA SEQUENCE GSRDYGIFQI NNYYWcSPPS GAFSYDEcKI KcEDFLVDSI EPAVKcAQLV DATA SEQUENCE LKQQGWTAWS TWKYcDGTLP SIDDcF 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.616 176.600 0.026 0.000 1.382 1 E CA 0.000 56.412 56.400 0.020 0.000 0.976 1 E CB 0.000 29.710 29.700 0.017 0.000 0.812 2 A N 2.408 125.242 122.820 0.024 0.000 2.749 2 A HA 0.232 4.554 4.320 0.003 0.000 0.299 2 A C 0.079 177.676 177.584 0.023 0.000 1.105 2 A CA -0.312 51.742 52.037 0.029 0.000 0.987 2 A CB 0.069 19.084 19.000 0.025 0.000 1.180 2 A HN 0.529 nan 8.150 nan 0.000 0.528 3 E N 1.101 121.312 120.200 0.019 0.000 2.414 3 E HA 0.404 4.756 4.350 0.003 0.000 0.263 3 E C 0.552 177.161 176.600 0.015 0.000 1.000 3 E CA -0.058 56.349 56.400 0.012 0.000 0.914 3 E CB 0.699 30.402 29.700 0.005 0.000 0.948 3 E HN 0.550 nan 8.360 nan 0.000 0.444 4 A N 4.851 127.677 122.820 0.010 0.000 2.445 4 A HA 0.107 4.429 4.320 0.003 0.000 0.242 4 A C 0.019 177.603 177.584 -0.000 0.000 1.075 4 A CA -0.076 51.971 52.037 0.016 0.000 0.777 4 A CB 0.571 19.579 19.000 0.013 0.000 1.013 4 A HN 0.477 nan 8.150 nan 0.000 0.493 5 K N 2.178 122.587 120.400 0.016 0.000 2.404 5 K HA 0.339 4.661 4.320 0.003 0.000 0.257 5 K C -1.012 175.571 176.600 -0.029 0.000 1.026 5 K CA 0.032 56.298 56.287 -0.035 0.000 0.951 5 K CB 0.677 33.187 32.500 0.017 0.000 1.203 5 K HN 0.689 nan 8.250 nan 0.000 0.446 6 T N 4.552 119.030 114.554 -0.127 0.000 2.797 6 T HA 0.478 4.829 4.350 0.003 0.000 0.279 6 T C -0.394 174.181 174.700 -0.207 0.000 0.991 6 T CA -0.287 61.796 62.100 -0.028 0.000 0.979 6 T CB 0.289 69.152 68.868 -0.008 0.000 0.943 6 T HN 0.210 nan 8.240 nan 0.000 0.444 7 F N 1.533 121.476 119.950 -0.012 0.000 2.461 7 F HA 0.627 5.155 4.527 0.002 0.000 0.332 7 F C 1.362 176.949 175.800 -0.355 0.000 1.073 7 F CA -0.800 57.120 58.000 -0.133 0.000 1.017 7 F CB 1.143 40.081 39.000 -0.102 0.000 1.301 7 F HN 0.496 nan 8.300 nan 0.000 0.492 8 T N -2.494 111.903 114.554 -0.261 0.000 2.948 8 T HA 0.344 4.696 4.350 0.003 0.000 0.285 8 T C 1.138 175.345 174.700 -0.822 0.000 1.019 8 T CA -0.792 60.932 62.100 -0.627 0.000 1.013 8 T CB 1.612 70.293 68.868 -0.311 0.000 1.117 8 T HN 0.681 nan 8.240 nan 0.000 0.533 9 R N -0.408 119.577 120.500 -0.858 0.000 2.133 9 R HA -0.184 4.158 4.340 0.003 0.000 0.245 9 R C 2.094 178.312 176.300 -0.136 0.000 1.137 9 R CA 2.525 58.457 56.100 -0.280 0.000 0.947 9 R CB -1.096 29.193 30.300 -0.018 0.000 0.865 9 R HN 0.791 nan 8.270 nan 0.000 0.437 10 c N 0.044 118.552 118.600 -0.152 0.000 2.457 10 c HA -0.006 4.566 4.570 0.003 0.000 0.278 10 c C 3.094 177.102 174.090 -0.137 0.000 1.309 10 c CA 1.000 57.245 56.329 -0.140 0.000 1.735 10 c CB -0.667 41.751 42.510 -0.154 0.000 1.992 10 c HN 0.787 nan 8.230 nan 0.000 0.493 11 S N 0.766 116.416 115.700 -0.083 0.000 2.406 11 S HA -0.104 4.367 4.470 0.003 0.000 0.228 11 S C 1.719 176.391 174.600 0.120 0.000 1.020 11 S CA 1.135 59.350 58.200 0.025 0.000 0.965 11 S CB -0.559 62.680 63.200 0.064 0.000 0.798 11 S HN 0.478 nan 8.310 nan 0.000 0.488 12 L N 2.113 123.375 121.223 0.066 0.000 2.044 12 L HA 0.269 4.611 4.340 0.003 0.000 0.205 12 L C 2.718 179.600 176.870 0.019 0.000 1.075 12 L CA 1.576 56.382 54.840 -0.057 0.000 0.747 12 L CB -1.260 40.764 42.059 -0.057 0.000 0.903 12 L HN 0.320 nan 8.230 nan 0.000 0.435 13 A N -0.027 122.833 122.820 0.067 0.000 1.884 13 A HA -0.304 4.018 4.320 0.003 0.000 0.219 13 A C 2.446 180.154 177.584 0.207 0.000 1.197 13 A CA 2.365 54.502 52.037 0.165 0.000 0.637 13 A CB -0.699 18.387 19.000 0.143 0.000 0.827 13 A HN 0.527 nan 8.150 nan 0.000 0.450 14 R N -1.095 119.387 120.500 -0.029 0.000 2.092 14 R HA -0.082 4.260 4.340 0.003 0.000 0.231 14 R C 2.155 178.562 176.300 0.179 0.000 1.119 14 R CA 1.208 57.310 56.100 0.003 0.000 0.970 14 R CB -0.199 29.984 30.300 -0.194 0.000 0.864 14 R HN 0.479 nan 8.270 nan 0.000 0.440 15 E N 0.580 120.841 120.200 0.102 0.000 2.047 15 E HA -0.120 4.232 4.350 0.003 0.000 0.191 15 E C 2.010 178.649 176.600 0.065 0.000 0.987 15 E CA 1.202 57.649 56.400 0.078 0.000 0.799 15 E CB -0.074 29.645 29.700 0.031 0.000 0.752 15 E HN 0.326 nan 8.360 nan 0.000 0.449 16 M N -0.422 119.216 119.600 0.062 0.000 2.080 16 M HA -0.228 4.254 4.480 0.003 0.000 0.260 16 M C 2.287 178.673 176.300 0.143 0.000 1.068 16 M CA 1.494 56.828 55.300 0.057 0.000 1.109 16 M CB -0.557 32.079 32.600 0.060 0.000 1.342 16 M HN 0.107 nan 8.290 nan 0.000 0.405 17 Y N 1.512 121.902 120.300 0.151 0.000 2.128 17 Y HA -0.245 4.306 4.550 0.003 0.000 0.284 17 Y C 2.227 178.191 175.900 0.106 0.000 1.154 17 Y CA 1.737 59.935 58.100 0.162 0.000 1.149 17 Y CB -0.310 38.343 38.460 0.322 0.000 0.976 17 Y HN 0.091 nan 8.280 nan 0.000 0.505 18 K N -0.152 120.312 120.400 0.106 0.000 2.211 18 K HA -0.128 4.194 4.320 0.003 0.000 0.204 18 K C 1.632 178.190 176.600 -0.070 0.000 1.047 18 K CA 1.308 57.586 56.287 -0.015 0.000 0.935 18 K CB -0.302 32.239 32.500 0.068 0.000 0.728 18 K HN 0.372 nan 8.250 nan 0.000 0.452 19 L N -0.110 121.087 121.223 -0.044 0.000 2.629 19 L HA 0.089 4.431 4.340 0.003 0.000 0.230 19 L C 0.960 177.779 176.870 -0.086 0.000 1.151 19 L CA 0.170 54.975 54.840 -0.057 0.000 0.924 19 L CB 0.165 42.196 42.059 -0.046 0.000 1.137 19 L HN 0.401 nan 8.230 nan 0.000 0.457 20 G N -0.312 108.407 108.800 -0.136 0.000 2.157 20 G HA2 -0.243 3.719 3.960 0.003 0.000 0.239 20 G HA3 -0.243 3.719 3.960 0.003 0.000 0.239 20 G C 0.257 175.115 174.900 -0.070 0.000 0.982 20 G CA -0.055 44.958 45.100 -0.144 0.000 0.650 20 G HN 0.080 nan 8.290 nan 0.000 0.527 21 V N 2.169 122.071 119.914 -0.020 0.000 2.529 21 V HA 0.309 4.431 4.120 0.003 0.000 0.292 21 V C -1.261 174.947 176.094 0.190 0.000 1.028 21 V CA -0.851 61.489 62.300 0.067 0.000 1.074 21 V CB 0.914 32.755 31.823 0.030 0.000 0.958 21 V HN 0.164 nan 8.190 nan 0.000 0.481 22 P HA 0.069 nan 4.420 nan 0.000 0.264 22 P C 0.688 178.139 177.300 0.251 0.000 1.193 22 P CA -0.012 63.216 63.100 0.213 0.000 0.763 22 P CB 0.545 32.348 31.700 0.171 0.000 0.810 23 K N 3.384 123.904 120.400 0.201 0.000 2.103 23 K HA -0.203 4.118 4.320 0.003 0.000 0.207 23 K C 1.386 178.032 176.600 0.076 0.000 1.048 23 K CA 1.670 57.989 56.287 0.053 0.000 0.930 23 K CB -0.206 32.154 32.500 -0.234 0.000 0.716 23 K HN 0.512 nan 8.250 nan 0.000 0.444 24 N N 0.342 119.092 118.700 0.084 0.000 2.609 24 N HA -0.151 4.591 4.740 0.003 0.000 0.190 24 N C 0.790 176.364 175.510 0.106 0.000 1.157 24 N CA 0.998 54.089 53.050 0.069 0.000 0.918 24 N CB 0.001 38.519 38.487 0.052 0.000 0.978 24 N HN 0.348 nan 8.380 nan 0.000 0.448 25 Q N -0.511 119.415 119.800 0.209 0.000 2.319 25 Q HA 0.304 4.646 4.340 0.003 0.000 0.209 25 Q C 1.534 177.723 176.000 0.314 0.000 0.884 25 Q CA -0.136 55.836 55.803 0.282 0.000 0.938 25 Q CB 0.396 29.452 28.738 0.530 0.000 1.098 25 Q HN 0.365 nan 8.270 nan 0.000 0.517 26 L N 0.002 121.416 121.223 0.320 0.000 2.109 26 L HA -0.074 4.268 4.340 0.003 0.000 0.207 26 L C 2.467 179.499 176.870 0.270 0.000 1.086 26 L CA 0.947 56.018 54.840 0.385 0.000 0.760 26 L CB -0.526 41.738 42.059 0.340 0.000 0.910 26 L HN 0.197 nan 8.230 nan 0.000 0.437 27 A N 0.607 123.507 122.820 0.133 0.000 1.892 27 A HA -0.250 4.072 4.320 0.003 0.000 0.218 27 A C 2.393 179.988 177.584 0.019 0.000 1.188 27 A CA 1.828 53.907 52.037 0.071 0.000 0.631 27 A CB -0.520 18.483 19.000 0.005 0.000 0.822 27 A HN 0.324 nan 8.150 nan 0.000 0.447 28 R N -1.860 118.548 120.500 -0.153 0.000 2.073 28 R HA -0.188 4.154 4.340 0.003 0.000 0.234 28 R C 2.127 178.355 176.300 -0.120 0.000 1.134 28 R CA 1.702 57.586 56.100 -0.360 0.000 0.952 28 R CB -0.453 29.198 30.300 -1.082 0.000 0.850 28 R HN 0.769 nan 8.270 nan 0.000 0.433 29 W N 0.793 122.160 121.300 0.111 0.000 2.318 29 W HA -0.245 4.418 4.660 0.004 0.000 0.313 29 W C 2.736 179.406 176.519 0.250 0.000 1.221 29 W CA 1.529 58.989 57.345 0.192 0.000 1.266 29 W CB -0.586 28.990 29.460 0.194 0.000 1.150 29 W HN 0.260 nan 8.180 nan 0.000 0.496 30 T N -3.273 111.573 114.554 0.487 0.000 2.821 30 T HA -0.279 4.073 4.350 0.003 0.000 0.267 30 T C 1.755 176.636 174.700 0.301 0.000 1.046 30 T CA 1.248 63.619 62.100 0.452 0.000 1.139 30 T CB -1.239 67.875 68.868 0.410 0.000 0.871 30 T HN 0.326 nan 8.240 nan 0.000 0.454 31 c N 1.243 119.975 118.600 0.221 0.000 2.413 31 c HA -0.011 4.561 4.570 0.003 0.000 0.276 31 c C 2.603 176.830 174.090 0.229 0.000 1.236 31 c CA 0.324 56.768 56.329 0.191 0.000 1.735 31 c CB -1.585 40.986 42.510 0.102 0.000 2.031 31 c HN 0.537 nan 8.230 nan 0.000 0.474 32 I N 1.902 122.592 120.570 0.199 0.000 2.091 32 I HA -0.180 3.992 4.170 0.003 0.000 0.239 32 I C 2.952 179.167 176.117 0.162 0.000 1.061 32 I CA 2.168 63.584 61.300 0.194 0.000 1.317 32 I CB -1.939 36.087 38.000 0.044 0.000 1.031 32 I HN 0.441 nan 8.210 nan 0.000 0.401 33 A N 0.203 123.113 122.820 0.149 0.000 1.883 33 A HA -0.273 4.048 4.320 0.003 0.000 0.217 33 A C 2.371 179.677 177.584 -0.463 0.000 1.186 33 A CA 2.009 53.963 52.037 -0.139 0.000 0.624 33 A CB -0.850 18.044 19.000 -0.178 0.000 0.822 33 A HN 0.547 nan 8.150 nan 0.000 0.444 34 E N -1.018 118.706 120.200 -0.794 0.000 2.065 34 E HA -0.311 4.041 4.350 0.003 0.000 0.201 34 E C 1.774 178.068 176.600 -0.511 0.000 1.016 34 E CA 1.966 57.767 56.400 -0.998 0.000 0.818 34 E CB -0.209 29.056 29.700 -0.725 0.000 0.749 34 E HN 0.829 nan 8.360 nan 0.000 0.453 35 H N -0.784 118.171 119.070 -0.192 0.000 2.512 35 H HA 0.068 4.626 4.556 0.003 0.000 0.279 35 H C 1.748 177.066 175.328 -0.017 0.000 0.999 35 H CA 0.866 56.853 56.048 -0.102 0.000 1.283 35 H CB 0.438 30.193 29.762 -0.011 0.000 1.421 35 H HN 0.134 nan 8.280 nan 0.000 0.554 36 E N -0.364 119.894 120.200 0.097 0.000 2.140 36 E HA 0.007 4.359 4.350 0.003 0.000 0.191 36 E C 1.385 178.011 176.600 0.042 0.000 0.973 36 E CA 1.218 57.701 56.400 0.139 0.000 0.829 36 E CB 0.421 30.252 29.700 0.218 0.000 0.781 36 E HN 0.466 nan 8.360 nan 0.000 0.466 37 S N -1.528 114.138 115.700 -0.056 0.000 2.820 37 S HA 0.108 4.580 4.470 0.003 0.000 0.265 37 S C 0.364 174.919 174.600 -0.075 0.000 1.043 37 S CA 0.159 58.328 58.200 -0.052 0.000 1.245 37 S CB 0.481 63.649 63.200 -0.053 0.000 1.187 37 S HN -0.056 nan 8.310 nan 0.000 0.673 38 S N 1.213 116.816 115.700 -0.161 0.000 3.581 38 S HA -0.228 4.243 4.470 0.003 0.000 0.354 38 S C -0.132 174.478 174.600 0.017 0.000 1.059 38 S CA 0.882 59.001 58.200 -0.134 0.000 1.060 38 S CB -2.521 60.657 63.200 -0.036 0.000 0.908 38 S HN 1.066 nan 8.310 nan 0.000 0.475 39 Y N -1.967 118.322 120.300 -0.018 0.000 3.790 39 Y HA -0.233 4.319 4.550 0.002 0.000 0.226 39 Y C 0.514 176.467 175.900 0.088 0.000 1.257 39 Y CA 1.007 59.117 58.100 0.017 0.000 1.765 39 Y CB -1.945 36.563 38.460 0.080 0.000 1.552 39 Y HN 0.784 nan 8.280 nan 0.000 0.650 40 N N 0.002 118.778 118.700 0.126 0.000 2.443 40 N HA 0.266 5.008 4.740 0.003 0.000 0.269 40 N C 1.026 176.589 175.510 0.088 0.000 0.985 40 N CA 0.412 53.538 53.050 0.126 0.000 0.921 40 N CB 1.108 39.640 38.487 0.074 0.000 1.195 40 N HN 0.244 nan 8.380 nan 0.000 0.492 41 T N 0.696 115.339 114.554 0.149 0.000 3.035 41 T HA 0.015 4.367 4.350 0.003 0.000 0.268 41 T C 0.979 175.755 174.700 0.126 0.000 1.109 41 T CA 0.741 62.910 62.100 0.116 0.000 1.119 41 T CB 0.028 69.009 68.868 0.188 0.000 0.900 41 T HN 0.420 nan 8.240 nan 0.000 0.503 42 K N 1.401 121.868 120.400 0.111 0.000 2.387 42 K HA 0.504 4.826 4.320 0.003 0.000 0.198 42 K C 0.871 177.518 176.600 0.080 0.000 1.022 42 K CA -0.001 56.350 56.287 0.107 0.000 1.128 42 K CB 0.037 32.587 32.500 0.084 0.000 0.853 42 K HN 0.507 nan 8.250 nan 0.000 0.523 43 A N 1.361 124.217 122.820 0.061 0.000 2.531 43 A HA 0.304 4.626 4.320 0.003 0.000 0.236 43 A C 0.002 177.590 177.584 0.006 0.000 1.062 43 A CA 0.067 52.121 52.037 0.029 0.000 0.760 43 A CB 0.338 19.351 19.000 0.021 0.000 0.995 43 A HN 0.006 nan 8.150 nan 0.000 0.501 44 V N 2.227 122.111 119.914 -0.050 0.000 2.668 44 V HA 0.573 4.694 4.120 0.003 0.000 0.304 44 V C 0.799 176.817 176.094 -0.127 0.000 1.071 44 V CA -0.177 62.014 62.300 -0.181 0.000 0.894 44 V CB 1.703 33.372 31.823 -0.257 0.000 1.008 44 V HN 1.314 nan 8.190 nan 0.000 0.425 45 G N 2.509 111.232 108.800 -0.128 0.000 2.599 45 G HA2 0.502 4.464 3.960 0.003 0.000 0.264 45 G HA3 0.502 4.464 3.960 0.003 0.000 0.264 45 G C 0.323 175.196 174.900 -0.045 0.000 1.200 45 G CA 0.059 45.134 45.100 -0.042 0.000 0.896 45 G HN 0.948 nan 8.290 nan 0.000 0.536 46 S N -0.474 115.223 115.700 -0.005 0.000 2.600 46 S HA 0.259 4.731 4.470 0.003 0.000 0.265 46 S C 0.273 174.881 174.600 0.014 0.000 1.325 46 S CA -0.756 57.446 58.200 0.002 0.000 1.002 46 S CB 1.083 64.292 63.200 0.015 0.000 0.921 46 S HN 0.607 nan 8.310 nan 0.000 0.554 47 L N 2.511 123.744 121.223 0.017 0.000 2.540 47 L HA 0.130 4.472 4.340 0.003 0.000 0.276 47 L C 0.117 177.010 176.870 0.037 0.000 1.212 47 L CA 0.509 55.366 54.840 0.029 0.000 0.893 47 L CB -0.465 41.609 42.059 0.025 0.000 1.138 47 L HN 0.610 nan 8.230 nan 0.000 0.491 48 N N 1.833 120.564 118.700 0.051 0.000 2.467 48 N HA 0.082 4.824 4.740 0.003 0.000 0.262 48 N C 1.015 176.545 175.510 0.033 0.000 1.234 48 N CA 0.530 53.613 53.050 0.055 0.000 0.952 48 N CB 1.191 39.728 38.487 0.083 0.000 1.158 48 N HN 0.733 nan 8.380 nan 0.000 0.463 49 S N 0.186 115.905 115.700 0.032 0.000 2.474 49 S HA -0.152 4.320 4.470 0.003 0.000 0.235 49 S C 0.988 175.585 174.600 -0.005 0.000 0.997 49 S CA 0.583 58.793 58.200 0.016 0.000 0.949 49 S CB -0.354 62.859 63.200 0.022 0.000 0.766 49 S HN 0.693 nan 8.310 nan 0.000 0.517 50 N N 1.262 119.951 118.700 -0.019 0.000 2.370 50 N HA 0.214 4.956 4.740 0.003 0.000 0.198 50 N C 1.209 176.647 175.510 -0.120 0.000 1.156 50 N CA 0.647 53.648 53.050 -0.083 0.000 0.839 50 N CB -0.458 37.957 38.487 -0.120 0.000 0.989 50 N HN 0.591 nan 8.380 nan 0.000 0.468 51 G N -0.537 108.231 108.800 -0.052 0.000 2.195 51 G HA2 -0.317 3.644 3.960 0.003 0.000 0.246 51 G HA3 -0.317 3.644 3.960 0.003 0.000 0.246 51 G C 0.213 175.113 174.900 -0.001 0.000 0.984 51 G CA 0.486 45.567 45.100 -0.032 0.000 0.633 51 G HN 0.873 nan 8.290 nan 0.000 0.525 52 S N -0.587 115.113 115.700 -0.000 0.000 2.661 52 S HA 0.785 5.256 4.470 0.003 0.000 0.265 52 S C 0.115 174.786 174.600 0.119 0.000 1.225 52 S CA 0.468 58.714 58.200 0.077 0.000 0.986 52 S CB 2.095 65.352 63.200 0.095 0.000 1.008 52 S HN 1.056 nan 8.310 nan 0.000 0.565 53 R N -0.039 120.575 120.500 0.190 0.000 2.604 53 R HA 0.385 4.726 4.340 0.003 0.000 0.270 53 R C -2.085 174.359 176.300 0.240 0.000 1.052 53 R CA -0.557 55.634 56.100 0.152 0.000 0.902 53 R CB 1.460 31.829 30.300 0.115 0.000 1.233 53 R HN 0.794 nan 8.270 nan 0.000 0.455 54 D N 2.324 122.798 120.400 0.124 0.000 2.198 54 D HA 0.314 4.955 4.640 0.003 0.000 0.247 54 D C -1.099 175.230 176.300 0.048 0.000 1.010 54 D CA -0.015 54.118 54.000 0.221 0.000 0.880 54 D CB 1.633 42.553 40.800 0.200 0.000 1.209 54 D HN 0.333 nan 8.370 nan 0.000 0.451 55 Y N -0.156 120.261 120.300 0.195 0.000 2.442 55 Y HA 0.485 5.036 4.550 0.002 0.000 0.344 55 Y C 0.971 176.939 175.900 0.112 0.000 0.976 55 Y CA -0.133 58.088 58.100 0.201 0.000 1.040 55 Y CB 2.245 40.924 38.460 0.364 0.000 1.228 55 Y HN 0.690 nan 8.280 nan 0.000 0.451 56 G N 1.987 110.931 108.800 0.240 0.000 2.681 56 G HA2 -0.290 3.671 3.960 0.003 0.000 0.220 56 G HA3 -0.290 3.671 3.960 0.003 0.000 0.220 56 G C 0.636 175.532 174.900 -0.006 0.000 1.353 56 G CA -0.063 45.111 45.100 0.124 0.000 0.872 56 G HN 0.887 nan 8.290 nan 0.000 0.557 57 I N -0.951 119.531 120.570 -0.146 0.000 2.286 57 I HA -0.011 4.160 4.170 0.003 0.000 0.248 57 I C 2.058 177.945 176.117 -0.384 0.000 1.115 57 I CA 1.970 63.069 61.300 -0.335 0.000 1.392 57 I CB -0.138 37.525 38.000 -0.561 0.000 1.065 57 I HN 0.386 nan 8.210 nan 0.000 0.418 58 F N 0.460 120.404 119.950 -0.010 0.000 2.695 58 F HA 0.238 4.767 4.527 0.003 0.000 0.303 58 F C 0.611 176.576 175.800 0.275 0.000 1.091 58 F CA -0.379 57.691 58.000 0.116 0.000 1.300 58 F CB -0.107 38.952 39.000 0.098 0.000 1.071 58 F HN -0.013 nan 8.300 nan 0.000 0.578 59 Q N 1.247 121.200 119.800 0.255 0.000 2.457 59 Q HA -0.168 4.174 4.340 0.003 0.000 0.333 59 Q C -0.553 175.615 176.000 0.281 0.000 1.448 59 Q CA 0.416 56.374 55.803 0.258 0.000 0.891 59 Q CB -1.647 27.253 28.738 0.270 0.000 1.142 59 Q HN 0.214 nan 8.270 nan 0.000 0.375 60 I N 0.886 121.583 120.570 0.212 0.000 2.474 60 I HA 0.153 4.325 4.170 0.003 0.000 0.287 60 I C 1.298 177.667 176.117 0.420 0.000 1.048 60 I CA -0.157 61.264 61.300 0.201 0.000 1.383 60 I CB 0.768 38.801 38.000 0.055 0.000 1.412 60 I HN 0.239 nan 8.210 nan 0.000 0.531 61 N N 5.142 124.158 118.700 0.528 0.000 2.514 61 N HA 0.013 4.754 4.740 0.003 0.000 0.277 61 N C 0.620 176.425 175.510 0.493 0.000 1.126 61 N CA -0.298 53.078 53.050 0.543 0.000 0.978 61 N CB 0.904 39.777 38.487 0.642 0.000 1.106 61 N HN 0.543 nan 8.380 nan 0.000 0.461 62 N N 3.369 122.317 118.700 0.413 0.000 2.434 62 N HA -0.135 4.607 4.740 0.003 0.000 0.196 62 N C 0.446 176.043 175.510 0.144 0.000 1.183 62 N CA 0.468 53.676 53.050 0.263 0.000 0.849 62 N CB -0.278 38.392 38.487 0.305 0.000 0.992 62 N HN 0.639 nan 8.380 nan 0.000 0.460 63 Y N -0.541 119.746 120.300 -0.023 0.000 2.607 63 Y HA 0.248 4.799 4.550 0.002 0.000 0.276 63 Y C 0.821 176.498 175.900 -0.372 0.000 1.117 63 Y CA 0.310 58.249 58.100 -0.267 0.000 1.273 63 Y CB 0.234 38.504 38.460 -0.317 0.000 1.282 63 Y HN -0.096 nan 8.280 nan 0.000 0.514 64 Y N -2.551 117.713 120.300 -0.060 0.000 2.476 64 Y HA 0.054 4.606 4.550 0.004 0.000 0.283 64 Y C 0.980 176.471 175.900 -0.680 0.000 1.109 64 Y CA 0.910 58.721 58.100 -0.481 0.000 1.246 64 Y CB -0.089 37.887 38.460 -0.806 0.000 1.068 64 Y HN 0.164 nan 8.280 nan 0.000 0.552 65 W N -2.332 119.061 121.300 0.155 0.000 3.728 65 W HA 0.280 4.941 4.660 0.002 0.000 0.210 65 W C 0.056 176.630 176.519 0.091 0.000 1.105 65 W CA -0.116 57.306 57.345 0.128 0.000 1.561 65 W CB 0.384 29.943 29.460 0.165 0.000 0.718 65 W HN -0.123 nan 8.180 nan 0.000 0.847 66 c N 0.182 118.953 118.600 0.286 0.000 2.994 66 c HA 0.833 5.405 4.570 0.003 0.000 0.304 66 c C 0.477 174.542 174.090 -0.041 0.000 1.273 66 c CA -1.085 55.313 56.329 0.114 0.000 1.537 66 c CB 0.806 43.414 42.510 0.163 0.000 2.001 66 c HN 0.145 nan 8.230 nan 0.000 0.471 67 S N 1.774 117.399 115.700 -0.125 0.000 2.513 67 S HA 0.694 5.166 4.470 0.003 0.000 0.276 67 S C -2.340 172.168 174.600 -0.153 0.000 1.254 67 S CA -0.747 57.361 58.200 -0.154 0.000 1.053 67 S CB 0.564 63.671 63.200 -0.155 0.000 0.958 67 S HN 0.857 nan 8.310 nan 0.000 0.491 68 P HA 0.220 nan 4.420 nan 0.000 0.272 68 P C -1.968 175.299 177.300 -0.056 0.000 1.223 68 P CA -1.624 61.443 63.100 -0.056 0.000 0.784 68 P CB 0.119 31.839 31.700 0.032 0.000 0.923 69 P HA -0.093 nan 4.420 nan 0.000 0.228 69 P C 0.652 177.949 177.300 -0.005 0.000 1.151 69 P CA 0.930 64.015 63.100 -0.026 0.000 0.770 69 P CB -0.103 31.597 31.700 -0.000 0.000 0.786 70 S N -0.633 115.074 115.700 0.011 0.000 2.634 70 S HA 0.346 4.818 4.470 0.003 0.000 0.261 70 S C 1.808 176.407 174.600 -0.001 0.000 1.271 70 S CA -0.063 58.145 58.200 0.013 0.000 0.985 70 S CB -0.143 63.074 63.200 0.028 0.000 0.968 70 S HN 0.100 nan 8.310 nan 0.000 0.568 71 G N -0.339 108.463 108.800 0.004 0.000 2.653 71 G HA2 0.291 4.253 3.960 0.003 0.000 0.212 71 G HA3 0.291 4.253 3.960 0.003 0.000 0.212 71 G C 0.557 175.460 174.900 0.006 0.000 1.138 71 G CA 0.183 45.282 45.100 -0.001 0.000 0.782 71 G HN 1.191 nan 8.290 nan 0.000 0.535 72 A N 0.164 122.993 122.820 0.015 0.000 2.531 72 A HA 0.369 4.691 4.320 0.003 0.000 0.236 72 A C 0.048 177.646 177.584 0.023 0.000 1.062 72 A CA -0.574 51.490 52.037 0.045 0.000 0.760 72 A CB -0.039 18.995 19.000 0.056 0.000 0.995 72 A HN 0.434 nan 8.150 nan 0.000 0.501 73 F N 3.324 123.238 119.950 -0.061 0.000 2.602 73 F HA 0.365 4.894 4.527 0.003 0.000 0.385 73 F C 0.690 176.378 175.800 -0.187 0.000 1.063 73 F CA 1.449 59.367 58.000 -0.136 0.000 1.233 73 F CB 0.377 39.282 39.000 -0.159 0.000 1.067 73 F HN 0.579 nan 8.300 nan 0.000 0.564 74 S N 4.762 119.630 115.700 -1.387 0.000 2.546 74 S HA 0.335 4.807 4.470 0.003 0.000 0.274 74 S C 0.167 173.799 174.600 -1.612 0.000 1.121 74 S CA -0.748 56.634 58.200 -1.364 0.000 0.887 74 S CB 0.725 63.591 63.200 -0.557 0.000 1.094 74 S HN 0.597 nan 8.310 nan 0.000 0.474 75 Y N 2.087 121.652 120.300 -1.226 0.000 2.274 75 Y HA 0.028 4.581 4.550 0.004 0.000 0.290 75 Y C 1.606 177.247 175.900 -0.432 0.000 1.145 75 Y CA 1.741 59.421 58.100 -0.700 0.000 1.203 75 Y CB -0.274 37.859 38.460 -0.546 0.000 0.984 75 Y HN 0.926 nan 8.280 nan 0.000 0.533 76 D N 0.295 120.558 120.400 -0.229 0.000 2.708 76 D HA -0.261 4.381 4.640 0.003 0.000 0.236 76 D C 1.065 177.370 176.300 0.008 0.000 1.146 76 D CA 0.933 54.876 54.000 -0.096 0.000 0.662 76 D CB -1.100 39.604 40.800 -0.159 0.000 1.059 76 D HN 0.426 nan 8.370 nan 0.000 0.428 77 E N -0.429 119.794 120.200 0.038 0.000 2.118 77 E HA -0.134 4.218 4.350 0.003 0.000 0.195 77 E C 1.587 178.329 176.600 0.236 0.000 0.992 77 E CA 1.932 58.397 56.400 0.108 0.000 0.804 77 E CB -0.515 29.193 29.700 0.014 0.000 0.741 77 E HN 0.634 nan 8.360 nan 0.000 0.458 78 c N 1.015 119.819 118.600 0.341 0.000 2.511 78 c HA 0.116 4.688 4.570 0.003 0.000 0.277 78 c C 0.515 174.674 174.090 0.115 0.000 1.451 78 c CA 0.261 56.740 56.329 0.249 0.000 1.735 78 c CB -1.461 41.245 42.510 0.327 0.000 1.704 78 c HN 0.431 nan 8.230 nan 0.000 0.571 79 K N -0.008 120.431 120.400 0.066 0.000 3.311 79 K HA -0.219 4.103 4.320 0.003 0.000 0.270 79 K C -0.472 176.109 176.600 -0.032 0.000 0.927 79 K CA 0.462 56.751 56.287 0.004 0.000 0.706 79 K CB -1.313 31.192 32.500 0.008 0.000 1.418 79 K HN 0.697 nan 8.250 nan 0.000 0.459 80 I N -0.178 120.350 120.570 -0.069 0.000 2.692 80 I HA 0.157 4.329 4.170 0.003 0.000 0.293 80 I C -0.831 175.141 176.117 -0.242 0.000 1.200 80 I CA -1.045 60.151 61.300 -0.174 0.000 1.036 80 I CB 1.373 39.216 38.000 -0.261 0.000 1.258 80 I HN 0.010 nan 8.210 nan 0.000 0.421 81 K N 5.326 125.572 120.400 -0.258 0.000 2.436 81 K HA 0.081 4.403 4.320 0.003 0.000 0.282 81 K C 0.857 177.180 176.600 -0.461 0.000 1.044 81 K CA -0.208 55.910 56.287 -0.282 0.000 1.028 81 K CB 0.410 32.786 32.500 -0.207 0.000 0.919 81 K HN 0.669 nan 8.250 nan 0.000 0.474 82 c N 2.727 121.044 118.600 -0.472 0.000 2.391 82 c HA -0.132 4.440 4.570 0.003 0.000 0.276 82 c C 2.151 175.863 174.090 -0.629 0.000 1.217 82 c CA 0.709 56.636 56.329 -0.670 0.000 1.766 82 c CB -0.546 41.321 42.510 -1.072 0.000 2.046 82 c HN 0.827 nan 8.230 nan 0.000 0.475 83 E N 0.850 120.784 120.200 -0.444 0.000 2.209 83 E HA -0.176 4.176 4.350 0.003 0.000 0.196 83 E C 1.373 177.917 176.600 -0.093 0.000 0.993 83 E CA 1.161 57.477 56.400 -0.140 0.000 0.819 83 E CB -0.545 29.116 29.700 -0.064 0.000 0.745 83 E HN 0.651 nan 8.360 nan 0.000 0.477 84 D N -0.276 119.980 120.400 -0.240 0.000 2.350 84 D HA -0.090 4.552 4.640 0.003 0.000 0.216 84 D C 1.465 177.706 176.300 -0.098 0.000 0.968 84 D CA 0.432 54.318 54.000 -0.190 0.000 0.894 84 D CB -0.387 40.254 40.800 -0.265 0.000 0.909 84 D HN 0.275 nan 8.370 nan 0.000 0.520 85 F N 0.074 120.044 119.950 0.034 0.000 2.456 85 F HA 0.070 4.600 4.527 0.005 0.000 0.298 85 F C 1.386 177.248 175.800 0.103 0.000 1.104 85 F CA 0.041 58.089 58.000 0.080 0.000 1.435 85 F CB 0.103 39.180 39.000 0.128 0.000 1.078 85 F HN -0.161 nan 8.300 nan 0.000 0.546 86 L N 2.423 123.813 121.223 0.279 0.000 2.672 86 L HA 0.162 4.504 4.340 0.003 0.000 0.238 86 L C -0.178 176.782 176.870 0.150 0.000 1.392 86 L CA -0.427 54.548 54.840 0.224 0.000 1.238 86 L CB -1.112 41.085 42.059 0.229 0.000 1.548 86 L HN -0.056 nan 8.230 nan 0.000 0.423 87 V N -4.777 115.227 119.914 0.151 0.000 3.155 87 V HA 0.482 4.603 4.120 0.003 0.000 0.313 87 V C 0.444 176.616 176.094 0.130 0.000 1.162 87 V CA -0.807 61.562 62.300 0.115 0.000 1.048 87 V CB 2.027 33.909 31.823 0.098 0.000 1.092 87 V HN -0.007 nan 8.190 nan 0.000 0.447 88 D N 0.491 120.957 120.400 0.110 0.000 2.269 88 D HA 0.027 4.669 4.640 0.003 0.000 0.208 88 D C 1.172 177.592 176.300 0.199 0.000 0.963 88 D CA 1.333 55.409 54.000 0.127 0.000 0.864 88 D CB 0.218 41.060 40.800 0.070 0.000 0.936 88 D HN 0.615 nan 8.370 nan 0.000 0.505 89 S N 0.275 116.069 115.700 0.156 0.000 2.523 89 S HA 0.178 4.649 4.470 0.003 0.000 0.275 89 S C 1.546 176.221 174.600 0.125 0.000 1.281 89 S CA -0.725 57.563 58.200 0.147 0.000 1.050 89 S CB 0.468 63.727 63.200 0.099 0.000 0.937 89 S HN 0.197 nan 8.310 nan 0.000 0.492 90 I N 2.760 123.363 120.570 0.055 0.000 2.676 90 I HA 0.030 4.202 4.170 0.003 0.000 0.259 90 I C 1.993 178.121 176.117 0.018 0.000 1.194 90 I CA 1.162 62.422 61.300 -0.067 0.000 1.473 90 I CB -0.361 37.446 38.000 -0.322 0.000 1.096 90 I HN 0.793 nan 8.210 nan 0.000 0.443 91 E N 2.796 123.021 120.200 0.043 0.000 2.058 91 E HA -0.189 4.163 4.350 0.003 0.000 0.194 91 E C -0.345 176.313 176.600 0.096 0.000 0.997 91 E CA 1.870 58.297 56.400 0.046 0.000 0.801 91 E CB -0.976 28.746 29.700 0.036 0.000 0.746 91 E HN 0.428 nan 8.360 nan 0.000 0.450 92 P HA -0.133 nan 4.420 nan 0.000 0.216 92 P C 1.217 178.814 177.300 0.494 0.000 1.153 92 P CA 1.936 65.200 63.100 0.273 0.000 0.848 92 P CB -0.145 31.691 31.700 0.226 0.000 0.787 93 A N -0.019 123.040 122.820 0.398 0.000 1.908 93 A HA -0.140 4.182 4.320 0.003 0.000 0.218 93 A C 2.488 180.122 177.584 0.083 0.000 1.181 93 A CA 2.061 54.113 52.037 0.025 0.000 0.627 93 A CB -1.672 17.305 19.000 -0.038 0.000 0.818 93 A HN 0.073 nan 8.150 nan 0.000 0.445 94 V N 0.126 120.083 119.914 0.072 0.000 2.307 94 V HA -0.239 3.883 4.120 0.003 0.000 0.245 94 V C 2.523 178.493 176.094 -0.206 0.000 1.045 94 V CA 2.298 64.523 62.300 -0.126 0.000 1.024 94 V CB -0.651 31.099 31.823 -0.122 0.000 0.651 94 V HN 0.719 nan 8.190 nan 0.000 0.449 95 K N -0.524 119.840 120.400 -0.060 0.000 2.103 95 K HA -0.264 4.058 4.320 0.003 0.000 0.207 95 K C 2.262 178.844 176.600 -0.029 0.000 1.048 95 K CA 2.144 58.409 56.287 -0.037 0.000 0.930 95 K CB -0.473 32.041 32.500 0.024 0.000 0.716 95 K HN 0.566 nan 8.250 nan 0.000 0.444 96 c N 0.002 118.621 118.600 0.032 0.000 2.500 96 c HA 0.216 4.787 4.570 0.003 0.000 0.279 96 c C 2.787 176.776 174.090 -0.169 0.000 1.288 96 c CA 0.760 57.105 56.329 0.026 0.000 1.710 96 c CB -0.932 41.739 42.510 0.268 0.000 2.052 96 c HN 0.599 nan 8.230 nan 0.000 0.488 97 A N 0.121 122.810 122.820 -0.218 0.000 1.892 97 A HA -0.288 4.034 4.320 0.003 0.000 0.218 97 A C 2.121 179.612 177.584 -0.155 0.000 1.188 97 A CA 2.161 54.064 52.037 -0.223 0.000 0.631 97 A CB -0.924 17.554 19.000 -0.870 0.000 0.822 97 A HN 0.826 nan 8.150 nan 0.000 0.447 98 Q N -1.391 118.230 119.800 -0.299 0.000 2.135 98 Q HA -0.172 4.170 4.340 0.003 0.000 0.204 98 Q C 2.106 178.050 176.000 -0.093 0.000 0.981 98 Q CA 1.486 57.197 55.803 -0.153 0.000 0.856 98 Q CB -0.299 28.336 28.738 -0.172 0.000 0.902 98 Q HN 0.629 nan 8.270 nan 0.000 0.425 99 L N -0.058 121.095 121.223 -0.117 0.000 2.056 99 L HA -0.132 4.210 4.340 0.003 0.000 0.207 99 L C 2.083 178.851 176.870 -0.170 0.000 1.078 99 L CA 1.280 56.070 54.840 -0.084 0.000 0.749 99 L CB -0.404 41.647 42.059 -0.014 0.000 0.901 99 L HN -0.039 nan 8.230 nan 0.000 0.433 100 V N -0.237 119.418 119.914 -0.431 0.000 2.255 100 V HA -0.309 3.813 4.120 0.003 0.000 0.247 100 V C 2.530 178.431 176.094 -0.322 0.000 1.051 100 V CA 1.938 63.794 62.300 -0.741 0.000 1.018 100 V CB -0.898 30.187 31.823 -1.229 0.000 0.641 100 V HN 0.542 nan 8.190 nan 0.000 0.445 101 L N 0.448 121.592 121.223 -0.132 0.000 2.012 101 L HA -0.205 4.137 4.340 0.003 0.000 0.210 101 L C 2.443 179.160 176.870 -0.254 0.000 1.073 101 L CA 2.276 56.963 54.840 -0.256 0.000 0.748 101 L CB -0.886 40.963 42.059 -0.351 0.000 0.891 101 L HN 0.271 nan 8.230 nan 0.000 0.431 102 K N -0.869 119.439 120.400 -0.153 0.000 2.057 102 K HA -0.208 4.113 4.320 0.003 0.000 0.207 102 K C 2.005 178.562 176.600 -0.070 0.000 1.049 102 K CA 1.967 58.193 56.287 -0.102 0.000 0.931 102 K CB -0.090 32.376 32.500 -0.056 0.000 0.714 102 K HN 0.588 nan 8.250 nan 0.000 0.440 103 Q N -0.691 119.088 119.800 -0.035 0.000 2.269 103 Q HA -0.049 4.292 4.340 0.003 0.000 0.201 103 Q C 1.229 177.218 176.000 -0.018 0.000 0.946 103 Q CA 0.839 56.651 55.803 0.015 0.000 0.877 103 Q CB 0.434 29.252 28.738 0.133 0.000 0.963 103 Q HN 0.370 nan 8.270 nan 0.000 0.472 104 Q N -0.977 118.782 119.800 -0.068 0.000 2.113 104 Q HA 0.214 4.556 4.340 0.003 0.000 0.225 104 Q C 0.127 176.024 176.000 -0.171 0.000 0.786 104 Q CA 0.276 56.023 55.803 -0.094 0.000 0.989 104 Q CB 2.064 30.778 28.738 -0.040 0.000 1.174 104 Q HN 0.313 nan 8.270 nan 0.000 0.470 105 G N 0.602 109.261 108.800 -0.235 0.000 2.855 105 G HA2 -0.288 3.674 3.960 0.003 0.000 0.352 105 G HA3 -0.288 3.674 3.960 0.003 0.000 0.352 105 G C -0.130 174.517 174.900 -0.422 0.000 1.415 105 G CA -0.124 44.778 45.100 -0.331 0.000 0.871 105 G HN 0.382 nan 8.290 nan 0.000 0.543 106 W N -0.217 120.780 121.300 -0.504 0.000 2.374 106 W HA -0.017 4.645 4.660 0.003 0.000 0.288 106 W C 3.081 179.108 176.519 -0.821 0.000 1.218 106 W CA 2.161 58.995 57.345 -0.852 0.000 1.245 106 W CB -0.343 28.012 29.460 -1.841 0.000 1.126 106 W HN 1.008 nan 8.180 nan 0.000 0.545 107 T N -2.059 112.147 114.554 -0.581 0.000 3.077 107 T HA -0.029 4.323 4.350 0.003 0.000 0.269 107 T C 1.741 176.409 174.700 -0.054 0.000 1.146 107 T CA 1.050 62.989 62.100 -0.269 0.000 1.091 107 T CB -0.388 68.410 68.868 -0.117 0.000 0.892 107 T HN 0.104 nan 8.240 nan 0.000 0.533 108 A N 1.011 123.750 122.820 -0.135 0.000 1.940 108 A HA 0.057 4.379 4.320 0.003 0.000 0.219 108 A C 1.190 178.625 177.584 -0.248 0.000 1.176 108 A CA 0.222 52.104 52.037 -0.258 0.000 0.631 108 A CB -0.759 17.939 19.000 -0.503 0.000 0.814 108 A HN 0.743 nan 8.150 nan 0.000 0.446 109 W N 1.256 122.583 121.300 0.045 0.000 2.303 109 W HA 0.194 4.856 4.660 0.002 0.000 0.318 109 W C 1.349 177.985 176.519 0.194 0.000 1.362 109 W CA 0.284 57.722 57.345 0.156 0.000 1.234 109 W CB 0.424 30.024 29.460 0.234 0.000 1.248 109 W HN 0.535 nan 8.180 nan 0.000 0.546 110 S N 0.074 115.965 115.700 0.319 0.000 2.469 110 S HA -0.190 4.282 4.470 0.003 0.000 0.238 110 S C 1.458 176.210 174.600 0.253 0.000 0.998 110 S CA 1.572 59.914 58.200 0.236 0.000 0.957 110 S CB -0.542 62.773 63.200 0.191 0.000 0.764 110 S HN 0.550 nan 8.310 nan 0.000 0.514 111 T N -3.085 111.704 114.554 0.392 0.000 3.129 111 T HA 0.083 4.435 4.350 0.003 0.000 0.251 111 T C 1.233 176.086 174.700 0.256 0.000 1.117 111 T CA -0.265 62.059 62.100 0.374 0.000 1.034 111 T CB -0.724 68.425 68.868 0.469 0.000 0.968 111 T HN 0.641 nan 8.240 nan 0.000 0.526 112 W N 3.713 125.082 121.300 0.114 0.000 2.321 112 W HA -0.282 4.380 4.660 0.003 0.000 0.306 112 W C 1.987 178.445 176.519 -0.101 0.000 1.217 112 W CA 1.687 59.061 57.345 0.049 0.000 1.257 112 W CB -0.083 29.447 29.460 0.117 0.000 1.145 112 W HN 0.449 nan 8.180 nan 0.000 0.509 113 K N -0.614 119.613 120.400 -0.289 0.000 2.218 113 K HA -0.262 4.059 4.320 0.003 0.000 0.205 113 K C 1.307 177.540 176.600 -0.612 0.000 1.046 113 K CA 1.946 57.929 56.287 -0.507 0.000 0.933 113 K CB -1.177 31.033 32.500 -0.484 0.000 0.728 113 K HN 0.224 nan 8.250 nan 0.000 0.454 114 Y N -0.146 119.926 120.300 -0.380 0.000 2.482 114 Y HA 0.147 4.698 4.550 0.003 0.000 0.270 114 Y C 1.519 177.094 175.900 -0.541 0.000 1.152 114 Y CA -0.470 57.327 58.100 -0.505 0.000 1.292 114 Y CB 0.372 38.283 38.460 -0.914 0.000 1.070 114 Y HN 0.165 nan 8.280 nan 0.000 0.528 115 c N -0.339 117.974 118.600 -0.477 0.000 3.491 115 c HA 0.141 4.713 4.570 0.003 0.000 0.298 115 c C 1.411 174.936 174.090 -0.943 0.000 1.424 115 c CA -0.044 55.976 56.329 -0.516 0.000 1.772 115 c CB -0.256 42.083 42.510 -0.285 0.000 2.447 115 c HN 0.554 nan 8.230 nan 0.000 0.670 116 D N 0.688 120.353 120.400 -1.224 0.000 2.349 116 D HA 0.154 4.796 4.640 0.003 0.000 0.214 116 D C 1.097 177.028 176.300 -0.616 0.000 1.063 116 D CA 0.296 53.452 54.000 -1.408 0.000 0.847 116 D CB -0.188 39.601 40.800 -1.685 0.000 0.933 116 D HN 0.373 nan 8.370 nan 0.000 0.513 117 G N 0.550 109.086 108.800 -0.441 0.000 2.485 117 G HA2 0.369 4.331 3.960 0.003 0.000 0.260 117 G HA3 0.369 4.331 3.960 0.003 0.000 0.260 117 G C -0.000 174.775 174.900 -0.207 0.000 1.459 117 G CA -0.035 44.910 45.100 -0.257 0.000 1.060 117 G HN 0.252 nan 8.290 nan 0.000 0.546 118 T N -0.717 113.755 114.554 -0.137 0.000 2.780 118 T HA 0.613 4.965 4.350 0.003 0.000 0.294 118 T C 0.013 174.657 174.700 -0.093 0.000 0.949 118 T CA -0.473 61.566 62.100 -0.103 0.000 1.074 118 T CB 0.862 69.688 68.868 -0.070 0.000 0.910 118 T HN 0.266 nan 8.240 nan 0.000 0.501 119 L N 3.164 124.334 121.223 -0.088 0.000 2.322 119 L HA 0.571 4.913 4.340 0.003 0.000 0.269 119 L C -1.828 175.021 176.870 -0.034 0.000 1.012 119 L CA -2.648 52.154 54.840 -0.065 0.000 0.815 119 L CB 0.909 42.919 42.059 -0.081 0.000 1.295 119 L HN 0.488 nan 8.230 nan 0.000 0.438 120 P HA 0.036 nan 4.420 nan 0.000 0.268 120 P C -0.469 176.835 177.300 0.007 0.000 1.208 120 P CA -0.196 62.905 63.100 0.001 0.000 0.777 120 P CB 0.572 32.281 31.700 0.016 0.000 0.875 121 S N 0.902 116.608 115.700 0.010 0.000 2.572 121 S HA 0.049 4.521 4.470 0.003 0.000 0.279 121 S C 1.145 175.772 174.600 0.046 0.000 1.341 121 S CA -0.431 57.780 58.200 0.019 0.000 1.043 121 S CB -0.124 63.084 63.200 0.014 0.000 0.887 121 S HN 0.388 nan 8.310 nan 0.000 0.516 122 I N 3.276 123.887 120.570 0.069 0.000 3.251 122 I HA 0.062 4.234 4.170 0.003 0.000 0.277 122 I C 1.286 177.516 176.117 0.188 0.000 1.268 122 I CA 0.707 62.088 61.300 0.134 0.000 1.449 122 I CB -0.242 37.869 38.000 0.186 0.000 1.083 122 I HN 0.689 nan 8.210 nan 0.000 0.464 123 D N 1.183 121.650 120.400 0.112 0.000 2.191 123 D HA -0.255 4.387 4.640 0.003 0.000 0.195 123 D C 1.711 178.098 176.300 0.146 0.000 1.003 123 D CA 1.742 55.809 54.000 0.112 0.000 0.867 123 D CB -0.318 40.503 40.800 0.036 0.000 0.926 123 D HN 0.545 nan 8.370 nan 0.000 0.450 124 D N -0.414 120.040 120.400 0.090 0.000 2.264 124 D HA -0.102 4.539 4.640 0.003 0.000 0.208 124 D C 1.564 177.875 176.300 0.019 0.000 0.966 124 D CA 0.299 54.328 54.000 0.049 0.000 0.864 124 D CB -0.990 39.823 40.800 0.022 0.000 0.933 124 D HN 0.265 nan 8.370 nan 0.000 0.499 125 c N -0.294 118.316 118.600 0.016 0.000 2.449 125 c HA 0.126 4.698 4.570 0.003 0.000 0.283 125 c C 0.703 174.530 174.090 -0.439 0.000 1.453 125 c CA -0.149 56.058 56.329 -0.203 0.000 1.779 125 c CB -1.711 40.631 42.510 -0.280 0.000 1.779 125 c HN 0.123 nan 8.230 nan 0.000 0.546 126 F N 0.000 119.925 119.950 -0.041 0.000 2.286 126 F HA 0.000 4.529 4.527 0.003 0.000 0.279 126 F CA 0.000 57.970 58.000 -0.050 0.000 1.383 126 F CB 0.000 38.935 39.000 -0.108 0.000 1.145 126 F HN 0.000 nan 8.300 nan 0.000 0.574