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 2x6g_1_P DATA FIRST_RESID 6 DATA SEQUENCE DTPTAccFSY TSRQIPQNFI AAYFETSSQc SKPGVIFLTK RSRQVcADPS DATA SEQUENCE EEWVQKYVSD LELS 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.294 176.300 -0.009 0.000 2.045 6 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 6 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 7 T N -1.428 113.118 114.554 -0.013 0.000 2.918 7 T HA 0.739 5.089 4.350 -0.000 0.000 0.283 7 T C -2.103 172.587 174.700 -0.017 0.000 1.001 7 T CA -1.252 60.838 62.100 -0.017 0.000 1.041 7 T CB 1.545 70.399 68.868 -0.023 0.000 1.028 7 T HN -0.231 nan 8.240 nan 0.000 0.511 8 P HA 0.348 nan 4.420 nan 0.000 0.272 8 P C -0.303 176.981 177.300 -0.026 0.000 1.223 8 P CA -0.402 62.689 63.100 -0.015 0.000 0.784 8 P CB 0.370 32.062 31.700 -0.013 0.000 0.923 9 T N -1.620 112.920 114.554 -0.023 0.000 2.885 9 T HA 0.720 5.070 4.350 -0.000 0.000 0.285 9 T C -0.511 174.160 174.700 -0.048 0.000 1.019 9 T CA -0.946 61.129 62.100 -0.040 0.000 1.010 9 T CB 1.318 70.165 68.868 -0.034 0.000 1.022 9 T HN 0.436 nan 8.240 nan 0.000 0.466 10 A N 1.814 124.588 122.820 -0.077 0.000 2.328 10 A HA 0.631 4.951 4.320 -0.000 0.000 0.284 10 A C 0.093 177.595 177.584 -0.137 0.000 1.160 10 A CA -0.666 51.315 52.037 -0.094 0.000 0.818 10 A CB -0.409 18.527 19.000 -0.107 0.000 1.087 10 A HN 1.031 nan 8.150 nan 0.000 0.504 11 c N 1.502 119.976 118.600 -0.210 0.000 2.626 11 c HA 0.541 5.110 4.570 -0.000 0.000 0.310 11 c C 0.049 173.769 174.090 -0.617 0.000 1.191 11 c CA -0.760 55.309 56.329 -0.432 0.000 1.517 11 c CB 0.767 42.929 42.510 -0.579 0.000 2.102 11 c HN 0.872 nan 8.230 nan 0.000 0.479 12 c N 2.325 120.573 118.600 -0.587 0.000 2.307 12 c HA 0.478 5.047 4.570 -0.000 0.000 0.340 12 c C 0.674 174.311 174.090 -0.754 0.000 1.275 12 c CA -0.220 55.801 56.329 -0.514 0.000 1.811 12 c CB -0.882 41.457 42.510 -0.285 0.000 2.372 12 c HN 0.919 nan 8.230 nan 0.000 0.531 13 F N 1.094 120.919 119.950 -0.208 0.000 2.752 13 F HA 0.168 4.695 4.527 -0.001 0.000 0.310 13 F C 1.426 177.066 175.800 -0.267 0.000 1.097 13 F CA 0.084 57.959 58.000 -0.207 0.000 1.238 13 F CB -0.037 38.898 39.000 -0.107 0.000 1.061 13 F HN 0.588 nan 8.300 nan 0.000 0.591 14 S N -1.047 114.566 115.700 -0.145 0.000 2.542 14 S HA 0.659 5.128 4.470 -0.000 0.000 0.293 14 S C -1.197 173.256 174.600 -0.246 0.000 1.089 14 S CA -0.517 57.591 58.200 -0.153 0.000 0.961 14 S CB 1.311 64.512 63.200 0.002 0.000 1.062 14 S HN 0.077 nan 8.310 nan 0.000 0.483 15 Y N 0.782 121.140 120.300 0.096 0.000 2.387 15 Y HA 0.519 5.069 4.550 0.000 0.000 0.336 15 Y C 1.334 177.310 175.900 0.127 0.000 1.067 15 Y CA -0.758 57.411 58.100 0.114 0.000 1.114 15 Y CB 1.610 40.140 38.460 0.117 0.000 1.208 15 Y HN 0.781 nan 8.280 nan 0.000 0.458 16 T N 0.514 115.263 114.554 0.324 0.000 2.926 16 T HA 0.044 4.394 4.350 -0.000 0.000 0.307 16 T C 1.107 175.943 174.700 0.227 0.000 1.059 16 T CA 0.346 62.585 62.100 0.233 0.000 1.122 16 T CB 0.408 69.413 68.868 0.228 0.000 0.972 16 T HN 0.855 nan 8.240 nan 0.000 0.545 17 S N 3.795 119.573 115.700 0.129 0.000 2.497 17 S HA 0.151 4.621 4.470 -0.000 0.000 0.218 17 S C 0.807 175.399 174.600 -0.012 0.000 1.023 17 S CA -0.569 57.684 58.200 0.088 0.000 0.913 17 S CB -0.007 63.231 63.200 0.064 0.000 0.800 17 S HN 0.868 nan 8.310 nan 0.000 0.505 18 R N 1.208 121.671 120.500 -0.062 0.000 2.486 18 R HA 0.455 4.795 4.340 -0.000 0.000 0.286 18 R C -1.002 175.039 176.300 -0.432 0.000 0.999 18 R CA -0.617 55.363 56.100 -0.200 0.000 0.993 18 R CB 0.593 30.810 30.300 -0.139 0.000 1.084 18 R HN 0.228 nan 8.270 nan 0.000 0.487 19 Q N 2.254 121.609 119.800 -0.742 0.000 2.259 19 Q HA 0.348 4.688 4.340 -0.000 0.000 0.249 19 Q C -0.319 175.126 176.000 -0.926 0.000 0.914 19 Q CA -0.465 54.439 55.803 -1.498 0.000 0.904 19 Q CB 1.819 29.619 28.738 -1.563 0.000 1.213 19 Q HN 0.515 nan 8.270 nan 0.000 0.428 20 I N 3.912 123.923 120.570 -0.932 0.000 2.325 20 I HA 0.207 4.377 4.170 -0.000 0.000 0.291 20 I C -2.043 173.825 176.117 -0.415 0.000 1.019 20 I CA -2.323 58.721 61.300 -0.427 0.000 1.302 20 I CB 0.781 38.622 38.000 -0.265 0.000 1.401 20 I HN 0.287 nan 8.210 nan 0.000 0.485 21 P HA -0.111 nan 4.420 nan 0.000 0.259 21 P C 0.498 177.590 177.300 -0.348 0.000 1.163 21 P CA 0.307 63.077 63.100 -0.550 0.000 0.760 21 P CB 0.505 31.513 31.700 -1.154 0.000 0.762 22 Q N 4.358 124.064 119.800 -0.157 0.000 2.152 22 Q HA -0.263 4.077 4.340 -0.000 0.000 0.206 22 Q C 1.176 177.224 176.000 0.080 0.000 0.985 22 Q CA 1.978 57.807 55.803 0.044 0.000 0.863 22 Q CB -0.250 28.612 28.738 0.207 0.000 0.904 22 Q HN 0.468 nan 8.270 nan 0.000 0.422 23 N N -0.559 118.143 118.700 0.003 0.000 2.413 23 N HA -0.065 4.675 4.740 -0.000 0.000 0.207 23 N C 0.224 175.907 175.510 0.288 0.000 1.206 23 N CA 0.440 53.554 53.050 0.106 0.000 0.832 23 N CB -0.458 38.071 38.487 0.069 0.000 1.037 23 N HN 0.397 nan 8.380 nan 0.000 0.467 24 F N -0.268 119.685 119.950 0.005 0.000 2.720 24 F HA 0.374 4.900 4.527 -0.000 0.000 0.301 24 F C 0.520 176.331 175.800 0.018 0.000 1.103 24 F CA -0.696 57.304 58.000 -0.000 0.000 1.291 24 F CB 0.844 39.825 39.000 -0.033 0.000 1.086 24 F HN -0.054 nan 8.300 nan 0.000 0.592 25 I N 0.672 121.364 120.570 0.203 0.000 2.352 25 I HA 0.149 4.319 4.170 -0.000 0.000 0.290 25 I C 1.007 177.247 176.117 0.204 0.000 1.036 25 I CA -0.165 61.230 61.300 0.158 0.000 1.336 25 I CB 1.649 39.644 38.000 -0.010 0.000 1.407 25 I HN -0.014 nan 8.210 nan 0.000 0.497 26 A N 5.343 128.279 122.820 0.193 0.000 1.984 26 A HA 0.639 4.958 4.320 -0.000 0.000 0.214 26 A C 0.941 178.633 177.584 0.180 0.000 1.173 26 A CA 0.991 53.130 52.037 0.170 0.000 0.673 26 A CB 0.137 19.220 19.000 0.139 0.000 0.830 26 A HN 0.802 nan 8.150 nan 0.000 0.453 27 A N -2.099 120.847 122.820 0.209 0.000 2.540 27 A HA 0.604 4.924 4.320 -0.000 0.000 0.291 27 A C -1.312 176.366 177.584 0.157 0.000 1.083 27 A CA -0.106 52.009 52.037 0.131 0.000 0.650 27 A CB 0.225 19.187 19.000 -0.063 0.000 1.292 27 A HN 1.359 nan 8.150 nan 0.000 0.435 28 Y N -1.690 118.399 120.300 -0.352 0.000 2.562 28 Y HA 0.879 5.429 4.550 -0.001 0.000 0.345 28 Y C -1.907 173.559 175.900 -0.723 0.000 1.045 28 Y CA -2.456 55.390 58.100 -0.423 0.000 1.028 28 Y CB 1.124 39.313 38.460 -0.452 0.000 1.297 28 Y HN 0.628 nan 8.280 nan 0.000 0.463 29 F N 1.429 121.155 119.950 -0.373 0.000 2.573 29 F HA 0.379 4.906 4.527 -0.000 0.000 0.316 29 F C -0.216 175.432 175.800 -0.254 0.000 1.148 29 F CA -1.068 56.703 58.000 -0.381 0.000 0.940 29 F CB 2.056 40.928 39.000 -0.213 0.000 1.214 29 F HN 0.490 nan 8.300 nan 0.000 0.448 30 E N 1.497 121.648 120.200 -0.081 0.000 2.398 30 E HA 0.177 4.527 4.350 -0.000 0.000 0.263 30 E C 0.071 176.669 176.600 -0.003 0.000 1.046 30 E CA 0.007 56.395 56.400 -0.021 0.000 0.908 30 E CB 1.233 30.921 29.700 -0.019 0.000 0.963 30 E HN 0.689 nan 8.360 nan 0.000 0.431 31 T N -0.494 114.052 114.554 -0.014 0.000 2.899 31 T HA 0.108 4.458 4.350 -0.000 0.000 0.295 31 T C 0.640 175.322 174.700 -0.031 0.000 1.033 31 T CA -0.786 61.293 62.100 -0.035 0.000 1.084 31 T CB 1.409 70.240 68.868 -0.062 0.000 0.979 31 T HN 0.289 nan 8.240 nan 0.000 0.532 32 S N 0.856 116.533 115.700 -0.038 0.000 2.554 32 S HA 0.032 4.502 4.470 -0.000 0.000 0.290 32 S C 1.681 176.270 174.600 -0.019 0.000 1.309 32 S CA -0.088 58.095 58.200 -0.027 0.000 1.047 32 S CB -0.123 63.059 63.200 -0.029 0.000 0.828 32 S HN 0.990 nan 8.310 nan 0.000 0.509 33 S N 3.240 118.934 115.700 -0.010 0.000 2.474 33 S HA -0.089 4.380 4.470 -0.000 0.000 0.235 33 S C 1.389 175.990 174.600 0.003 0.000 0.997 33 S CA 0.707 58.906 58.200 -0.002 0.000 0.949 33 S CB -0.320 62.879 63.200 -0.000 0.000 0.766 33 S HN 0.837 nan 8.310 nan 0.000 0.517 34 Q N 0.120 119.920 119.800 0.000 0.000 2.389 34 Q HA 0.164 4.503 4.340 -0.000 0.000 0.204 34 Q C 0.590 176.600 176.000 0.016 0.000 0.944 34 Q CA 0.147 55.955 55.803 0.009 0.000 0.908 34 Q CB -0.270 28.471 28.738 0.006 0.000 1.002 34 Q HN 0.526 nan 8.270 nan 0.000 0.493 35 c N 1.160 119.759 118.600 -0.001 0.000 2.727 35 c HA -0.017 4.553 4.570 -0.000 0.000 0.401 35 c C 2.256 176.362 174.090 0.028 0.000 1.294 35 c CA 0.225 56.549 56.329 -0.007 0.000 2.134 35 c CB 0.710 43.170 42.510 -0.082 0.000 2.724 35 c HN 0.576 nan 8.230 nan 0.000 0.677 36 S N 1.078 116.823 115.700 0.075 0.000 2.395 36 S HA -0.010 4.460 4.470 -0.000 0.000 0.225 36 S C 0.344 174.993 174.600 0.082 0.000 1.027 36 S CA 0.758 59.020 58.200 0.103 0.000 0.965 36 S CB -0.087 63.219 63.200 0.177 0.000 0.812 36 S HN 0.802 nan 8.310 nan 0.000 0.482 37 K N 1.996 122.431 120.400 0.059 0.000 2.156 37 K HA 0.568 4.888 4.320 -0.000 0.000 0.254 37 K C -3.010 173.633 176.600 0.071 0.000 0.950 37 K CA -2.436 53.901 56.287 0.084 0.000 0.849 37 K CB 0.978 33.535 32.500 0.095 0.000 1.100 37 K HN 0.083 nan 8.250 nan 0.000 0.434 38 P HA 0.202 nan 4.420 nan 0.000 0.272 38 P C -0.600 176.794 177.300 0.156 0.000 1.230 38 P CA -0.395 62.757 63.100 0.087 0.000 0.788 38 P CB 0.836 32.569 31.700 0.056 0.000 0.949 39 G N -0.868 107.986 108.800 0.090 0.000 2.646 39 G HA2 0.554 4.514 3.960 -0.000 0.000 0.291 39 G HA3 0.554 4.514 3.960 -0.000 0.000 0.291 39 G C -2.048 172.876 174.900 0.040 0.000 1.445 39 G CA -0.470 44.709 45.100 0.131 0.000 0.814 39 G HN 0.370 nan 8.290 nan 0.000 0.495 40 V N 0.974 120.905 119.914 0.028 0.000 2.577 40 V HA 0.476 4.596 4.120 -0.000 0.000 0.303 40 V C -0.457 175.586 176.094 -0.086 0.000 1.042 40 V CA -0.549 61.700 62.300 -0.086 0.000 0.872 40 V CB 1.725 33.403 31.823 -0.241 0.000 0.998 40 V HN 0.662 nan 8.190 nan 0.000 0.423 41 I N 4.938 125.473 120.570 -0.058 0.000 2.312 41 I HA 0.414 4.584 4.170 -0.000 0.000 0.290 41 I C -0.713 175.416 176.117 0.020 0.000 1.008 41 I CA -0.117 61.205 61.300 0.037 0.000 1.226 41 I CB 0.903 38.951 38.000 0.079 0.000 1.371 41 I HN 0.397 nan 8.210 nan 0.000 0.468 42 F N 6.555 126.619 119.950 0.189 0.000 2.396 42 F HA 0.348 4.875 4.527 -0.001 0.000 0.343 42 F C -0.001 175.908 175.800 0.182 0.000 1.104 42 F CA -0.555 57.547 58.000 0.171 0.000 1.161 42 F CB 1.187 40.244 39.000 0.095 0.000 1.146 42 F HN 0.256 nan 8.300 nan 0.000 0.522 43 L N 4.494 125.947 121.223 0.383 0.000 2.276 43 L HA 0.392 4.732 4.340 -0.000 0.000 0.286 43 L C 0.360 177.373 176.870 0.239 0.000 1.024 43 L CA -0.228 54.787 54.840 0.291 0.000 0.826 43 L CB 0.558 42.814 42.059 0.329 0.000 1.211 43 L HN 0.734 nan 8.230 nan 0.000 0.422 44 T N 1.191 115.855 114.554 0.184 0.000 2.754 44 T HA 0.237 4.587 4.350 -0.000 0.000 0.286 44 T C 1.038 175.795 174.700 0.095 0.000 0.997 44 T CA -0.174 62.009 62.100 0.137 0.000 0.982 44 T CB 0.642 69.570 68.868 0.099 0.000 1.027 44 T HN 0.696 nan 8.240 nan 0.000 0.529 45 K N -0.167 120.267 120.400 0.056 0.000 2.365 45 K HA 0.071 4.391 4.320 -0.000 0.000 0.199 45 K C 1.847 178.448 176.600 0.001 0.000 1.045 45 K CA 0.564 56.870 56.287 0.032 0.000 0.962 45 K CB 0.078 32.588 32.500 0.017 0.000 0.759 45 K HN 0.390 nan 8.250 nan 0.000 0.469 46 R N 0.123 120.609 120.500 -0.022 0.000 2.466 46 R HA 0.173 4.513 4.340 -0.000 0.000 0.279 46 R C 0.053 176.355 176.300 0.004 0.000 0.976 46 R CA 0.110 56.195 56.100 -0.025 0.000 1.081 46 R CB 0.540 30.802 30.300 -0.064 0.000 1.215 46 R HN 0.023 nan 8.270 nan 0.000 0.546 47 S N 0.132 115.850 115.700 0.031 0.000 2.765 47 S HA -0.153 4.317 4.470 -0.000 0.000 0.266 47 S C 0.335 174.967 174.600 0.053 0.000 1.302 47 S CA 0.550 58.777 58.200 0.045 0.000 1.274 47 S CB -0.893 62.324 63.200 0.029 0.000 1.559 47 S HN 0.471 nan 8.310 nan 0.000 0.658 48 R N 1.613 122.145 120.500 0.053 0.000 2.538 48 R HA 0.142 4.482 4.340 -0.000 0.000 0.282 48 R C 0.291 176.653 176.300 0.103 0.000 1.009 48 R CA 0.682 56.822 56.100 0.066 0.000 1.063 48 R CB 0.172 30.510 30.300 0.063 0.000 0.945 48 R HN 0.477 nan 8.270 nan 0.000 0.414 49 Q N 2.098 121.955 119.800 0.095 0.000 2.322 49 Q HA 0.397 4.737 4.340 -0.000 0.000 0.265 49 Q C -1.100 174.979 176.000 0.132 0.000 0.985 49 Q CA -0.639 55.234 55.803 0.116 0.000 0.849 49 Q CB 2.550 31.329 28.738 0.068 0.000 1.274 49 Q HN 0.270 nan 8.270 nan 0.000 0.449 50 V N 2.295 122.327 119.914 0.196 0.000 2.525 50 V HA 0.232 4.352 4.120 -0.000 0.000 0.299 50 V C -0.405 175.850 176.094 0.268 0.000 1.034 50 V CA -0.848 61.587 62.300 0.226 0.000 0.863 50 V CB 1.832 33.815 31.823 0.267 0.000 0.999 50 V HN 0.924 nan 8.190 nan 0.000 0.423 51 c N 4.791 123.516 118.600 0.208 0.000 2.576 51 c HA 0.782 5.352 4.570 -0.000 0.000 0.401 51 c C 0.832 175.148 174.090 0.376 0.000 1.314 51 c CA -0.072 56.388 56.329 0.219 0.000 1.855 51 c CB -0.394 42.169 42.510 0.089 0.000 2.537 51 c HN 1.018 nan 8.230 nan 0.000 0.578 52 A N 2.749 125.812 122.820 0.406 0.000 2.515 52 A HA 0.641 4.961 4.320 -0.000 0.000 0.296 52 A C -1.036 176.618 177.584 0.117 0.000 1.094 52 A CA -0.387 51.871 52.037 0.369 0.000 0.718 52 A CB 0.943 20.170 19.000 0.378 0.000 1.307 52 A HN 0.740 nan 8.150 nan 0.000 0.408 53 D N 1.213 121.424 120.400 -0.314 0.000 2.312 53 D HA 0.373 5.013 4.640 -0.000 0.000 0.252 53 D C -1.721 174.365 176.300 -0.356 0.000 1.150 53 D CA -1.706 51.890 54.000 -0.674 0.000 0.870 53 D CB 1.453 41.740 40.800 -0.856 0.000 1.153 53 D HN 0.081 nan 8.370 nan 0.000 0.457 54 P HA -0.098 nan 4.420 nan 0.000 0.222 54 P C 1.153 178.346 177.300 -0.178 0.000 1.147 54 P CA 0.881 63.878 63.100 -0.172 0.000 0.790 54 P CB 0.178 31.823 31.700 -0.091 0.000 0.780 55 S N -1.717 113.869 115.700 -0.189 0.000 2.446 55 S HA -0.023 4.447 4.470 -0.000 0.000 0.225 55 S C 0.877 175.390 174.600 -0.144 0.000 1.016 55 S CA 0.051 58.167 58.200 -0.140 0.000 0.943 55 S CB -0.878 62.256 63.200 -0.110 0.000 0.786 55 S HN 0.112 nan 8.310 nan 0.000 0.508 56 E N 1.792 121.869 120.200 -0.205 0.000 2.502 56 E HA -0.048 4.301 4.350 -0.000 0.000 0.261 56 E C 0.806 177.312 176.600 -0.157 0.000 0.974 56 E CA 0.105 56.409 56.400 -0.161 0.000 0.936 56 E CB 0.486 30.040 29.700 -0.244 0.000 0.926 56 E HN 0.596 nan 8.360 nan 0.000 0.459 57 E N 4.632 124.818 120.200 -0.024 0.000 2.097 57 E HA -0.200 4.149 4.350 -0.000 0.000 0.196 57 E C 1.788 178.407 176.600 0.032 0.000 1.000 57 E CA 1.639 58.044 56.400 0.008 0.000 0.804 57 E CB -0.095 29.637 29.700 0.054 0.000 0.740 57 E HN 0.809 nan 8.360 nan 0.000 0.454 58 W N 0.252 121.546 121.300 -0.010 0.000 2.421 58 W HA -0.092 4.568 4.660 -0.001 0.000 0.270 58 W C 1.218 177.751 176.519 0.023 0.000 1.233 58 W CA 0.614 57.952 57.345 -0.011 0.000 1.226 58 W CB -0.555 28.881 29.460 -0.040 0.000 1.121 58 W HN -0.041 nan 8.180 nan 0.000 0.579 59 V N 1.961 121.479 119.914 -0.660 0.000 2.500 59 V HA -0.225 3.894 4.120 -0.000 0.000 0.243 59 V C 2.716 178.699 176.094 -0.185 0.000 1.039 59 V CA 1.987 63.928 62.300 -0.599 0.000 1.053 59 V CB -0.750 30.651 31.823 -0.703 0.000 0.695 59 V HN 0.107 nan 8.190 nan 0.000 0.463 60 Q N 0.374 120.077 119.800 -0.162 0.000 2.124 60 Q HA -0.259 4.081 4.340 -0.000 0.000 0.202 60 Q C 2.213 178.184 176.000 -0.050 0.000 0.977 60 Q CA 1.582 57.331 55.803 -0.090 0.000 0.850 60 Q CB -0.287 28.406 28.738 -0.075 0.000 0.901 60 Q HN 0.425 nan 8.270 nan 0.000 0.429 61 K N 0.846 121.238 120.400 -0.013 0.000 2.057 61 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 61 K C 1.802 178.418 176.600 0.026 0.000 1.049 61 K CA 1.269 57.568 56.287 0.019 0.000 0.931 61 K CB -0.516 32.025 32.500 0.069 0.000 0.714 61 K HN 0.297 nan 8.250 nan 0.000 0.440 62 Y N 0.033 120.305 120.300 -0.046 0.000 2.145 62 Y HA -0.175 4.375 4.550 0.000 0.000 0.286 62 Y C 1.799 177.631 175.900 -0.113 0.000 1.145 62 Y CA 1.834 59.904 58.100 -0.051 0.000 1.148 62 Y CB -0.397 38.050 38.460 -0.022 0.000 0.981 62 Y HN -0.113 nan 8.280 nan 0.000 0.507 63 V N -0.505 119.301 119.914 -0.179 0.000 2.343 63 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 63 V C 2.675 178.628 176.094 -0.236 0.000 1.051 63 V CA 2.088 64.198 62.300 -0.317 0.000 1.036 63 V CB -1.100 30.592 31.823 -0.218 0.000 0.654 63 V HN 0.553 nan 8.190 nan 0.000 0.451 64 S N -0.247 115.364 115.700 -0.148 0.000 2.359 64 S HA -0.266 4.203 4.470 -0.000 0.000 0.224 64 S C 1.782 176.305 174.600 -0.129 0.000 1.035 64 S CA 2.081 60.217 58.200 -0.107 0.000 1.018 64 S CB -0.470 62.690 63.200 -0.067 0.000 0.876 64 S HN 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