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 2pk4_1_A DATA FIRST_RESID -1 DATA SEQUENCE QDcYHGDGQS YRGTSSTTTT GKKcQSWSSM TPHRHQKXTP ENYPNAGLTM DATA SEQUENCE NYcRNPDADK XGPWcFTTDP SVRWEYcNLK Kc 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 176.033 176.000 0.055 0.000 1.003 -1 Q CA 0.000 55.820 55.803 0.028 0.000 1.022 -1 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 0 D N 2.049 122.489 120.400 0.068 0.000 2.479 0 D HA 0.509 5.257 4.640 0.181 0.000 0.247 0 D C -0.550 175.807 176.300 0.094 0.000 1.119 0 D CA 0.037 54.124 54.000 0.146 0.000 0.922 0 D CB 0.123 41.012 40.800 0.147 0.000 1.014 0 D HN 0.620 nan 8.370 nan 0.000 0.510 1 c N 1.455 120.095 118.600 0.067 0.000 3.308 1 c HA 0.939 5.618 4.570 0.181 0.000 0.360 1 c C -0.828 173.234 174.090 -0.047 0.000 1.695 1 c CA -1.095 55.180 56.329 -0.091 0.000 1.366 1 c CB 0.552 42.931 42.510 -0.217 0.000 2.121 1 c HN 0.497 nan 8.230 nan 0.000 0.442 2 Y N -2.216 117.957 120.300 -0.211 0.000 2.677 2 Y HA 0.717 5.381 4.550 0.189 0.000 0.334 2 Y C -0.777 174.965 175.900 -0.263 0.000 1.154 2 Y CA -1.126 56.885 58.100 -0.149 0.000 1.070 2 Y CB 0.870 39.253 38.460 -0.129 0.000 1.294 2 Y HN 0.741 nan 8.280 nan 0.000 0.475 3 H N 1.419 120.616 119.070 0.213 0.000 2.645 3 H HA 0.442 5.106 4.556 0.181 0.000 0.257 3 H C 0.617 176.030 175.328 0.142 0.000 1.269 3 H CA -0.155 55.944 56.048 0.084 0.000 1.409 3 H CB 0.845 30.644 29.762 0.061 0.000 1.434 3 H HN 1.156 nan 8.280 nan 0.000 0.505 4 G N 4.257 113.180 108.800 0.206 0.000 4.951 4 G HA2 -0.404 3.664 3.960 0.181 0.000 0.295 4 G HA3 -0.404 3.664 3.960 0.181 0.000 0.295 4 G C 0.941 175.994 174.900 0.256 0.000 1.540 4 G CA 0.715 45.929 45.100 0.189 0.000 1.044 4 G HN 0.591 nan 8.290 nan 0.000 0.731 5 D N 1.409 121.930 120.400 0.200 0.000 2.379 5 D HA 0.406 5.155 4.640 0.181 0.000 0.208 5 D C 1.889 178.210 176.300 0.035 0.000 1.065 5 D CA 1.387 55.458 54.000 0.117 0.000 0.848 5 D CB -0.338 40.506 40.800 0.075 0.000 0.949 5 D HN 2.035 nan 8.370 nan 0.000 0.509 6 G N 0.744 109.633 108.800 0.148 0.000 2.168 6 G HA2 -0.400 3.669 3.960 0.181 0.000 0.257 6 G HA3 -0.400 3.669 3.960 0.181 0.000 0.257 6 G C 0.958 175.889 174.900 0.052 0.000 0.997 6 G CA 0.672 45.800 45.100 0.047 0.000 0.708 6 G HN 0.459 nan 8.290 nan 0.000 0.520 7 Q N 0.117 119.957 119.800 0.066 0.000 2.297 7 Q HA -0.043 4.406 4.340 0.181 0.000 0.204 7 Q C 2.711 178.753 176.000 0.069 0.000 0.962 7 Q CA 1.495 57.325 55.803 0.046 0.000 0.879 7 Q CB -0.143 28.619 28.738 0.040 0.000 0.947 7 Q HN 0.781 nan 8.270 nan 0.000 0.462 8 S N 0.015 115.786 115.700 0.118 0.000 2.428 8 S HA -0.134 4.445 4.470 0.181 0.000 0.230 8 S C 0.698 175.381 174.600 0.139 0.000 1.014 8 S CA 0.107 58.380 58.200 0.122 0.000 0.957 8 S CB -0.542 62.749 63.200 0.152 0.000 0.784 8 S HN 0.387 nan 8.310 nan 0.000 0.499 9 Y N 3.007 123.340 120.300 0.054 0.000 2.578 9 Y HA 0.209 4.867 4.550 0.180 0.000 0.339 9 Y C 1.162 177.061 175.900 -0.002 0.000 1.231 9 Y CA 0.109 58.236 58.100 0.045 0.000 1.461 9 Y CB 0.433 38.930 38.460 0.061 0.000 1.323 9 Y HN -0.082 nan 8.280 nan 0.000 0.590 10 R N 3.506 123.508 120.500 -0.830 0.000 2.478 10 R HA 0.172 4.620 4.340 0.181 0.000 0.377 10 R C 0.363 176.145 176.300 -0.863 0.000 0.853 10 R CA 0.315 56.039 56.100 -0.627 0.000 1.113 10 R CB 0.162 30.286 30.300 -0.294 0.000 1.725 10 R HN 0.876 nan 8.270 nan 0.000 0.524 11 G N 0.726 108.527 108.800 -1.665 0.000 2.716 11 G HA2 0.102 4.171 3.960 0.181 0.000 0.251 11 G HA3 0.102 4.171 3.960 0.181 0.000 0.251 11 G C 0.530 175.098 174.900 -0.553 0.000 1.224 11 G CA 0.357 44.919 45.100 -0.897 0.000 0.891 11 G HN 0.125 nan 8.290 nan 0.000 0.561 12 T N -2.756 111.591 114.554 -0.344 0.000 3.308 12 T HA 0.415 4.873 4.350 0.181 0.000 0.270 12 T C 0.446 175.208 174.700 0.103 0.000 0.992 12 T CA -0.285 61.504 62.100 -0.518 0.000 0.931 12 T CB 0.275 68.765 68.868 -0.630 0.000 1.142 12 T HN 0.364 nan 8.240 nan 0.000 0.525 13 S N 2.044 117.896 115.700 0.253 0.000 2.499 13 S HA 0.457 5.035 4.470 0.181 0.000 0.275 13 S C 0.838 175.619 174.600 0.302 0.000 1.257 13 S CA -0.388 57.965 58.200 0.255 0.000 1.050 13 S CB 0.326 63.675 63.200 0.248 0.000 0.937 13 S HN 0.720 nan 8.310 nan 0.000 0.490 14 S N 2.249 118.089 115.700 0.234 0.000 2.901 14 S HA 0.289 4.867 4.470 0.181 0.000 0.248 14 S C -0.157 174.508 174.600 0.109 0.000 1.021 14 S CA -0.412 57.909 58.200 0.200 0.000 1.090 14 S CB 0.248 63.574 63.200 0.209 0.000 1.039 14 S HN 0.711 nan 8.310 nan 0.000 0.514 15 T N -0.378 114.239 114.554 0.105 0.000 2.916 15 T HA 0.573 5.031 4.350 0.181 0.000 0.298 15 T C -0.084 174.659 174.700 0.073 0.000 1.031 15 T CA -0.171 61.973 62.100 0.073 0.000 0.993 15 T CB 1.764 70.670 68.868 0.063 0.000 1.045 15 T HN 0.086 nan 8.240 nan 0.000 0.454 16 T N 2.164 116.754 114.554 0.060 0.000 2.734 16 T HA 0.161 4.620 4.350 0.181 0.000 0.314 16 T C 1.612 176.344 174.700 0.054 0.000 1.057 16 T CA 0.368 62.504 62.100 0.060 0.000 1.047 16 T CB 0.663 69.550 68.868 0.033 0.000 0.991 16 T HN 0.896 nan 8.240 nan 0.000 0.540 17 T N 0.816 115.404 114.554 0.058 0.000 2.915 17 T HA -0.017 4.442 4.350 0.181 0.000 0.269 17 T C 1.813 176.527 174.700 0.023 0.000 1.071 17 T CA 1.882 64.013 62.100 0.052 0.000 1.132 17 T CB -0.638 68.277 68.868 0.078 0.000 0.878 17 T HN 0.819 nan 8.240 nan 0.000 0.479 18 T N -1.207 113.352 114.554 0.008 0.000 3.145 18 T HA 0.500 4.958 4.350 0.181 0.000 0.255 18 T C 1.336 176.039 174.700 0.004 0.000 1.039 18 T CA 0.584 62.682 62.100 -0.004 0.000 0.928 18 T CB -0.322 68.531 68.868 -0.025 0.000 1.029 18 T HN 0.591 nan 8.240 nan 0.000 0.554 19 G N 1.770 110.579 108.800 0.015 0.000 2.160 19 G HA2 -0.190 3.878 3.960 0.181 0.000 0.244 19 G HA3 -0.190 3.878 3.960 0.181 0.000 0.244 19 G C -0.003 174.909 174.900 0.020 0.000 1.022 19 G CA 0.167 45.279 45.100 0.019 0.000 0.741 19 G HN 0.726 nan 8.290 nan 0.000 0.508 20 K N -0.089 120.323 120.400 0.020 0.000 2.110 20 K HA 0.485 4.913 4.320 0.181 0.000 0.263 20 K C 0.470 177.086 176.600 0.028 0.000 0.975 20 K CA -0.869 55.431 56.287 0.022 0.000 0.895 20 K CB 1.684 34.196 32.500 0.020 0.000 1.060 20 K HN 0.167 nan 8.250 nan 0.000 0.448 21 K N 1.264 121.679 120.400 0.025 0.000 2.436 21 K HA 0.003 4.432 4.320 0.181 0.000 0.275 21 K C -0.717 175.892 176.600 0.015 0.000 0.999 21 K CA -0.243 56.057 56.287 0.021 0.000 0.980 21 K CB 0.399 32.908 32.500 0.014 0.000 0.919 21 K HN 0.552 nan 8.250 nan 0.000 0.484 22 c N 3.930 122.528 118.600 -0.003 0.000 2.527 22 c HA 0.129 4.807 4.570 0.181 0.000 0.396 22 c C 0.391 174.425 174.090 -0.094 0.000 1.289 22 c CA -0.481 55.818 56.329 -0.051 0.000 2.047 22 c CB 0.497 42.956 42.510 -0.085 0.000 2.568 22 c HN 0.791 nan 8.230 nan 0.000 0.573 23 Q N 2.080 121.828 119.800 -0.086 0.000 2.373 23 Q HA 0.155 4.603 4.340 0.181 0.000 0.255 23 Q C 0.031 175.881 176.000 -0.249 0.000 0.980 23 Q CA 0.101 55.857 55.803 -0.078 0.000 0.882 23 Q CB 0.670 29.437 28.738 0.048 0.000 1.249 23 Q HN 0.844 nan 8.270 nan 0.000 0.438 24 S N 2.719 118.313 115.700 -0.177 0.000 2.549 24 S HA -0.061 4.518 4.470 0.181 0.000 0.286 24 S C 0.240 174.754 174.600 -0.144 0.000 1.314 24 S CA -0.288 57.804 58.200 -0.181 0.000 1.062 24 S CB 0.218 63.385 63.200 -0.057 0.000 0.865 24 S HN 0.704 nan 8.310 nan 0.000 0.498 25 W N 2.114 123.439 121.300 0.041 0.000 2.325 25 W HA -0.197 4.560 4.660 0.161 0.000 0.299 25 W C 2.693 179.349 176.519 0.230 0.000 1.215 25 W CA 1.338 58.737 57.345 0.091 0.000 1.244 25 W CB -0.381 29.084 29.460 0.009 0.000 1.140 25 W HN 0.794 nan 8.180 nan 0.000 0.523 26 S N -1.313 114.574 115.700 0.313 0.000 2.548 26 S HA 0.097 4.676 4.470 0.181 0.000 0.215 26 S C 0.949 175.595 174.600 0.076 0.000 0.976 26 S CA 0.113 58.428 58.200 0.193 0.000 0.908 26 S CB -0.284 62.998 63.200 0.136 0.000 0.781 26 S HN -0.008 nan 8.310 nan 0.000 0.519 27 S N 1.308 117.049 115.700 0.068 0.000 2.548 27 S HA 0.375 4.953 4.470 0.181 0.000 0.277 27 S C 0.698 175.267 174.600 -0.051 0.000 1.315 27 S CA -0.545 57.654 58.200 -0.000 0.000 1.050 27 S CB 0.283 63.478 63.200 -0.007 0.000 0.918 27 S HN 0.422 nan 8.310 nan 0.000 0.497 28 M N 3.793 123.333 119.600 -0.100 0.000 2.560 28 M HA 0.156 4.745 4.480 0.181 0.000 0.297 28 M C 0.448 176.674 176.300 -0.122 0.000 1.201 28 M CA 0.058 55.257 55.300 -0.169 0.000 0.973 28 M CB -0.516 31.975 32.600 -0.183 0.000 1.401 28 M HN 0.675 nan 8.290 nan 0.000 0.497 29 T N 1.135 115.632 114.554 -0.096 0.000 2.881 29 T HA 0.457 4.916 4.350 0.181 0.000 0.291 29 T C -2.203 172.426 174.700 -0.118 0.000 0.990 29 T CA -1.388 60.645 62.100 -0.111 0.000 0.976 29 T CB 2.084 70.903 68.868 -0.081 0.000 0.970 29 T HN -0.056 nan 8.240 nan 0.000 0.438 30 P HA 0.072 nan 4.420 nan 0.000 0.222 30 P C -0.011 176.981 177.300 -0.512 0.000 1.153 30 P CA 0.669 63.537 63.100 -0.386 0.000 0.798 30 P CB 0.069 31.409 31.700 -0.601 0.000 0.796 31 H N -0.058 119.001 119.070 -0.017 0.000 2.519 31 H HA 0.520 5.225 4.556 0.248 0.000 0.316 31 H C 0.901 176.150 175.328 -0.132 0.000 1.065 31 H CA -0.636 55.387 56.048 -0.042 0.000 1.264 31 H CB 0.741 30.510 29.762 0.011 0.000 1.413 31 H HN -0.081 nan 8.280 nan 0.000 0.465 32 R N 2.737 123.207 120.500 -0.050 0.000 2.441 32 R HA 0.351 4.800 4.340 0.181 0.000 0.284 32 R C 0.048 176.231 176.300 -0.194 0.000 1.070 32 R CA -0.418 55.572 56.100 -0.183 0.000 1.047 32 R CB 0.096 30.332 30.300 -0.107 0.000 1.016 32 R HN 1.059 nan 8.270 nan 0.000 0.477 33 H N -1.830 117.125 119.070 -0.191 0.000 2.932 33 H HA 0.267 4.928 4.556 0.175 0.000 0.307 33 H C -0.663 174.659 175.328 -0.011 0.000 1.391 33 H CA -0.630 55.320 56.048 -0.164 0.000 1.130 33 H CB 1.399 30.809 29.762 -0.587 0.000 1.836 33 H HN 0.506 nan 8.280 nan 0.000 0.522 34 Q N -0.082 119.902 119.800 0.307 0.000 2.247 34 Q HA 0.165 4.614 4.340 0.181 0.000 0.211 34 Q C -0.283 176.025 176.000 0.514 0.000 0.861 34 Q CA -0.137 55.857 55.803 0.318 0.000 0.949 34 Q CB 0.600 29.492 28.738 0.257 0.000 1.115 34 Q HN 0.236 nan 8.270 nan 0.000 0.507 38 P HA -0.064 nan 4.420 nan 0.000 0.220 38 P C 1.143 178.497 177.300 0.090 0.000 1.144 38 P CA 1.193 64.351 63.100 0.096 0.000 0.800 38 P CB 0.164 31.895 31.700 0.052 0.000 0.772 39 E N -0.486 119.775 120.200 0.101 0.000 2.107 39 E HA -0.152 4.307 4.350 0.181 0.000 0.191 39 E C 1.496 178.112 176.600 0.026 0.000 0.982 39 E CA 0.860 57.294 56.400 0.056 0.000 0.809 39 E CB -0.175 29.555 29.700 0.050 0.000 0.756 39 E HN 0.086 nan 8.360 nan 0.000 0.459 40 N N -0.768 117.976 118.700 0.074 0.000 2.395 40 N HA -0.032 4.816 4.740 0.181 0.000 0.175 40 N C -0.531 174.706 175.510 -0.455 0.000 1.029 40 N CA 0.739 53.726 53.050 -0.105 0.000 0.897 40 N CB 0.404 38.966 38.487 0.125 0.000 0.991 40 N HN 0.156 nan 8.380 nan 0.000 0.441 41 Y N -0.495 119.796 120.300 -0.014 0.000 2.592 41 Y HA 0.352 5.018 4.550 0.193 0.000 0.354 41 Y C -1.876 173.987 175.900 -0.062 0.000 1.063 41 Y CA -2.181 55.892 58.100 -0.045 0.000 1.205 41 Y CB 1.501 39.911 38.460 -0.083 0.000 1.106 41 Y HN -0.038 nan 8.280 nan 0.000 0.649 42 P HA -0.065 nan 4.420 nan 0.000 0.225 42 P C 0.216 177.518 177.300 0.005 0.000 1.148 42 P CA 1.424 64.531 63.100 0.012 0.000 0.779 42 P CB 0.448 32.144 31.700 -0.008 0.000 0.780 43 N N -0.532 118.174 118.700 0.010 0.000 2.388 43 N HA 0.114 4.963 4.740 0.181 0.000 0.176 43 N C 1.781 177.280 175.510 -0.019 0.000 1.062 43 N CA 0.454 53.502 53.050 -0.003 0.000 0.895 43 N CB -0.334 38.154 38.487 0.002 0.000 1.018 43 N HN -0.032 nan 8.380 nan 0.000 0.456 44 A N 0.984 123.790 122.820 -0.023 0.000 2.024 44 A HA 0.123 4.552 4.320 0.181 0.000 0.220 44 A C 1.719 179.201 177.584 -0.169 0.000 1.164 44 A CA 1.412 53.388 52.037 -0.103 0.000 0.643 44 A CB -0.850 18.059 19.000 -0.152 0.000 0.806 44 A HN 0.343 nan 8.150 nan 0.000 0.451 45 G N -2.033 106.681 108.800 -0.143 0.000 2.204 45 G HA2 -0.121 3.948 3.960 0.181 0.000 0.244 45 G HA3 -0.121 3.948 3.960 0.181 0.000 0.244 45 G C -0.191 174.571 174.900 -0.230 0.000 1.062 45 G CA 0.081 45.104 45.100 -0.129 0.000 0.798 45 G HN 0.414 nan 8.290 nan 0.000 0.496 46 L N 2.261 123.273 121.223 -0.351 0.000 2.376 46 L HA 0.378 4.826 4.340 0.181 0.000 0.250 46 L C 1.102 177.849 176.870 -0.205 0.000 1.335 46 L CA 0.459 54.900 54.840 -0.665 0.000 1.214 46 L CB -0.494 41.128 42.059 -0.728 0.000 1.395 46 L HN 0.235 nan 8.230 nan 0.000 0.424 47 T N 1.093 115.614 114.554 -0.055 0.000 2.945 47 T HA 0.610 5.069 4.350 0.181 0.000 0.286 47 T C 1.116 175.878 174.700 0.104 0.000 1.025 47 T CA -0.646 61.509 62.100 0.092 0.000 1.039 47 T CB 1.810 70.762 68.868 0.139 0.000 1.068 47 T HN 0.272 nan 8.240 nan 0.000 0.497 48 M N 1.879 121.460 119.600 -0.031 0.000 7.319 48 M HA -0.271 4.317 4.480 0.181 0.000 0.134 48 M C 0.850 177.071 176.300 -0.133 0.000 0.480 48 M CA 1.686 56.852 55.300 -0.222 0.000 1.311 48 M CB -1.476 30.770 32.600 -0.590 0.000 0.421 48 M HN 0.904 nan 8.290 nan 0.000 0.417 49 N N 0.227 118.713 118.700 -0.357 0.000 2.416 49 N HA 0.253 5.101 4.740 0.181 0.000 0.267 49 N C -1.224 174.213 175.510 -0.122 0.000 1.294 49 N CA -0.211 52.680 53.050 -0.265 0.000 0.891 49 N CB -0.263 38.093 38.487 -0.219 0.000 1.238 49 N HN 0.466 nan 8.380 nan 0.000 0.508 50 Y N 0.296 120.761 120.300 0.276 0.000 2.301 50 Y HA 0.312 4.970 4.550 0.180 0.000 0.328 50 Y C 1.280 177.408 175.900 0.380 0.000 1.242 50 Y CA -1.554 56.706 58.100 0.267 0.000 1.323 50 Y CB 0.428 39.022 38.460 0.223 0.000 1.266 50 Y HN 0.027 nan 8.280 nan 0.000 0.527 51 c N 4.841 123.704 118.600 0.438 0.000 2.596 51 c HA 0.309 4.988 4.570 0.181 0.000 0.414 51 c C 0.742 174.998 174.090 0.276 0.000 1.396 51 c CA -0.502 55.993 56.329 0.278 0.000 1.698 51 c CB -1.299 41.293 42.510 0.137 0.000 2.572 51 c HN 0.670 nan 8.230 nan 0.000 0.604 52 R N 2.003 122.532 120.500 0.049 0.000 2.962 52 R HA 0.465 4.913 4.340 0.181 0.000 0.256 52 R C -1.018 175.067 176.300 -0.358 0.000 1.199 52 R CA -0.832 55.172 56.100 -0.160 0.000 1.012 52 R CB 0.885 30.891 30.300 -0.491 0.000 1.289 52 R HN 0.588 nan 8.270 nan 0.000 0.462 53 N N 1.113 119.633 118.700 -0.299 0.000 2.722 53 N HA 0.269 5.118 4.740 0.181 0.000 0.242 53 N C -2.218 173.198 175.510 -0.157 0.000 1.398 53 N CA -1.324 51.623 53.050 -0.172 0.000 0.755 53 N CB 0.975 39.460 38.487 -0.003 0.000 1.268 53 N HN 0.110 nan 8.380 nan 0.000 0.522 54 P HA 0.036 nan 4.420 nan 0.000 0.222 54 P C 0.176 177.455 177.300 -0.035 0.000 1.153 54 P CA 0.990 63.932 63.100 -0.263 0.000 0.798 54 P CB 0.321 31.570 31.700 -0.752 0.000 0.796 55 D N -0.730 119.702 120.400 0.052 0.000 2.328 55 D HA 0.220 4.968 4.640 0.181 0.000 0.221 55 D C 0.693 177.048 176.300 0.092 0.000 1.072 55 D CA 0.286 54.350 54.000 0.107 0.000 0.850 55 D CB -0.063 40.780 40.800 0.073 0.000 0.922 55 D HN 0.056 nan 8.370 nan 0.000 0.516 56 A N 1.099 123.972 122.820 0.088 0.000 2.887 56 A HA -0.219 4.210 4.320 0.181 0.000 0.257 56 A C 0.381 178.006 177.584 0.067 0.000 1.372 56 A CA 0.995 53.074 52.037 0.070 0.000 0.879 56 A CB -2.134 16.900 19.000 0.057 0.000 1.082 56 A HN 0.413 nan 8.150 nan 0.000 0.703 57 D N 0.115 120.572 120.400 0.095 0.000 2.372 57 D HA 0.388 5.137 4.640 0.181 0.000 0.243 57 D C 1.040 177.400 176.300 0.100 0.000 1.297 57 D CA 0.520 54.573 54.000 0.088 0.000 0.958 57 D CB 0.442 41.279 40.800 0.061 0.000 1.114 57 D HN 0.685 nan 8.370 nan 0.000 0.496 61 P HA 0.369 nan 4.420 nan 0.000 0.271 61 P C -0.285 177.195 177.300 0.300 0.000 1.218 61 P CA -0.042 63.014 63.100 -0.072 0.000 0.780 61 P CB 0.524 32.026 31.700 -0.330 0.000 0.901 62 W N 0.625 122.003 121.300 0.130 0.000 2.923 62 W HA 0.570 5.395 4.660 0.274 0.000 0.373 62 W C -1.841 174.766 176.519 0.147 0.000 1.205 62 W CA -0.877 56.577 57.345 0.182 0.000 1.180 62 W CB 0.363 29.945 29.460 0.204 0.000 1.477 62 W HN 0.683 nan 8.180 nan 0.000 0.581 63 c N -1.243 117.502 118.600 0.242 0.000 3.311 63 c HA 0.723 5.401 4.570 0.181 0.000 0.325 63 c C -0.419 173.651 174.090 -0.033 0.000 1.352 63 c CA -0.974 55.183 56.329 -0.287 0.000 1.308 63 c CB 0.865 43.163 42.510 -0.355 0.000 1.619 63 c HN 0.522 nan 8.230 nan 0.000 0.469 64 F N 1.408 121.233 119.950 -0.209 0.000 2.496 64 F HA 0.467 4.992 4.527 -0.002 0.000 0.344 64 F C 1.371 177.153 175.800 -0.030 0.000 1.155 64 F CA 0.776 58.758 58.000 -0.030 0.000 1.302 64 F CB 0.717 39.660 39.000 -0.095 0.000 1.159 64 F HN 0.674 nan 8.300 nan 0.000 0.595 65 T N 0.075 114.764 114.554 0.224 0.000 2.859 65 T HA 0.202 4.661 4.350 0.181 0.000 0.281 65 T C 1.042 175.930 174.700 0.312 0.000 1.005 65 T CA -0.390 61.820 62.100 0.184 0.000 1.025 65 T CB 1.363 70.297 68.868 0.109 0.000 0.977 65 T HN 0.752 nan 8.240 nan 0.000 0.458 66 T N -1.113 113.532 114.554 0.151 0.000 3.163 66 T HA -0.028 4.430 4.350 0.181 0.000 0.260 66 T C 0.524 175.273 174.700 0.082 0.000 1.156 66 T CA 0.016 62.167 62.100 0.086 0.000 1.072 66 T CB -0.119 68.765 68.868 0.027 0.000 0.937 66 T HN 0.471 nan 8.240 nan 0.000 0.528 67 D N 2.837 123.325 120.400 0.147 0.000 2.336 67 D HA 0.175 4.924 4.640 0.181 0.000 0.249 67 D C -1.479 174.929 176.300 0.180 0.000 1.213 67 D CA -2.432 51.636 54.000 0.113 0.000 0.870 67 D CB 1.845 42.697 40.800 0.087 0.000 1.076 67 D HN 0.048 nan 8.370 nan 0.000 0.483 68 P HA -0.135 nan 4.420 nan 0.000 0.216 68 P C 1.163 178.562 177.300 0.165 0.000 1.150 68 P CA 0.935 64.033 63.100 -0.003 0.000 0.843 68 P CB 0.271 31.942 31.700 -0.050 0.000 0.787 69 S N -1.207 114.564 115.700 0.118 0.000 2.428 69 S HA 0.002 4.581 4.470 0.181 0.000 0.230 69 S C 1.040 175.696 174.600 0.094 0.000 1.014 69 S CA 0.546 58.801 58.200 0.092 0.000 0.957 69 S CB -0.292 62.932 63.200 0.040 0.000 0.784 69 S HN -0.035 nan 8.310 nan 0.000 0.499 70 V N 2.566 122.548 119.914 0.112 0.000 2.304 70 V HA 0.311 4.540 4.120 0.181 0.000 0.278 70 V C 1.071 177.101 176.094 -0.107 0.000 1.018 70 V CA -0.669 61.626 62.300 -0.008 0.000 0.814 70 V CB 1.309 33.098 31.823 -0.057 0.000 1.021 70 V HN 0.223 nan 8.190 nan 0.000 0.440 71 R N 4.827 125.186 120.500 -0.235 0.000 2.080 71 R HA -0.065 4.384 4.340 0.181 0.000 0.236 71 R C 0.412 176.595 176.300 -0.195 0.000 1.137 71 R CA 1.893 57.645 56.100 -0.580 0.000 0.943 71 R CB 0.246 30.486 30.300 -0.100 0.000 0.846 71 R HN 0.750 nan 8.270 nan 0.000 0.431 72 W N -0.720 120.422 121.300 -0.263 0.000 3.213 72 W HA 0.541 5.188 4.660 -0.021 0.000 0.318 72 W C -2.033 174.331 176.519 -0.260 0.000 1.248 72 W CA -0.755 56.428 57.345 -0.270 0.000 1.187 72 W CB 1.004 30.168 29.460 -0.493 0.000 1.403 72 W HN -0.059 nan 8.180 nan 0.000 0.556 73 E N 0.946 121.046 120.200 -0.167 0.000 2.413 73 E HA 0.320 4.779 4.350 0.181 0.000 0.277 73 E C -1.515 175.145 176.600 0.100 0.000 0.958 73 E CA -0.910 55.239 56.400 -0.418 0.000 0.779 73 E CB 2.735 32.318 29.700 -0.195 0.000 1.278 73 E HN 0.278 nan 8.360 nan 0.000 0.456 74 Y N 0.169 120.490 120.300 0.036 0.000 2.357 74 Y HA 0.107 4.794 4.550 0.229 0.000 0.340 74 Y C 0.666 176.647 175.900 0.135 0.000 1.260 74 Y CA -0.448 57.786 58.100 0.222 0.000 1.425 74 Y CB 0.544 39.081 38.460 0.127 0.000 1.326 74 Y HN 0.442 nan 8.280 nan 0.000 0.580 75 c N 1.200 120.001 118.600 0.336 0.000 2.422 75 c HA 0.098 4.777 4.570 0.181 0.000 0.364 75 c C 1.624 175.783 174.090 0.114 0.000 1.251 75 c CA -0.711 55.717 56.329 0.165 0.000 2.441 75 c CB 0.183 42.758 42.510 0.108 0.000 2.393 75 c HN 0.919 nan 8.230 nan 0.000 0.606 76 N N 0.842 119.591 118.700 0.081 0.000 2.410 76 N HA 0.160 5.008 4.740 0.181 0.000 0.231 76 N C -0.228 175.315 175.510 0.056 0.000 1.172 76 N CA -0.209 52.879 53.050 0.065 0.000 0.849 76 N CB -0.029 38.489 38.487 0.051 0.000 1.116 76 N HN 0.473 nan 8.380 nan 0.000 0.485 77 L N 1.151 122.416 121.223 0.069 0.000 2.379 77 L HA 0.362 4.811 4.340 0.181 0.000 0.269 77 L C 0.040 176.994 176.870 0.139 0.000 1.084 77 L CA -0.360 54.531 54.840 0.084 0.000 0.802 77 L CB 1.156 43.237 42.059 0.038 0.000 1.175 77 L HN 0.117 nan 8.230 nan 0.000 0.448 78 K N 2.289 122.675 120.400 -0.022 0.000 2.208 78 K HA 0.266 4.694 4.320 0.181 0.000 0.247 78 K C 0.181 176.401 176.600 -0.633 0.000 0.953 78 K CA -0.948 55.213 56.287 -0.211 0.000 0.837 78 K CB 1.691 34.107 32.500 -0.140 0.000 1.131 78 K HN 0.282 nan 8.250 nan 0.000 0.431 79 K N 0.453 120.396 120.400 -0.763 0.000 2.589 79 K HA -0.060 4.369 4.320 0.181 0.000 0.195 79 K C 0.135 176.380 176.600 -0.593 0.000 1.040 79 K CA 0.446 56.196 56.287 -0.896 0.000 0.950 79 K CB -1.090 31.108 32.500 -0.502 0.000 0.781 79 K HN 0.730 nan 8.250 nan 0.000 0.486 80 c N 0.000 118.338 118.600 -0.437 0.000 2.653 80 c HA 0.000 4.678 4.570 0.181 0.000 0.325 80 c CA 0.000 56.129 56.329 -0.333 0.000 1.963 80 c CB 0.000 42.165 42.510 -0.575 0.000 2.134 80 c HN 0.000 nan 8.230 nan 0.000 0.568