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_H DATA FIRST_RESID 4 DATA SEQUENCE AADTPTAccF SYTSRQIPQN FIAAYFETSS QcSKPGVIFL TKRSRQVcAD DATA SEQUENCE PSEEWVQKYV SDLEL 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.578 177.584 -0.009 0.000 1.274 4 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 4 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 5 A N 0.168 122.983 122.820 -0.008 0.000 2.374 5 A HA 0.602 4.922 4.320 -0.000 0.000 0.317 5 A C -0.336 177.243 177.584 -0.007 0.000 1.094 5 A CA 0.349 52.382 52.037 -0.007 0.000 0.765 5 A CB 0.594 19.590 19.000 -0.005 0.000 1.268 5 A HN 0.553 nan 8.150 nan 0.000 0.438 6 D N 1.062 121.458 120.400 -0.007 0.000 2.751 6 D HA -0.136 4.504 4.640 -0.000 0.000 0.233 6 D C 0.554 176.849 176.300 -0.008 0.000 1.149 6 D CA 1.816 55.812 54.000 -0.006 0.000 0.682 6 D CB -1.747 39.050 40.800 -0.004 0.000 1.068 6 D HN 0.918 nan 8.370 nan 0.000 0.429 7 T N -1.802 112.746 114.554 -0.012 0.000 2.860 7 T HA 0.499 4.849 4.350 -0.000 0.000 0.299 7 T C -1.811 172.881 174.700 -0.014 0.000 1.045 7 T CA -1.344 60.747 62.100 -0.015 0.000 1.071 7 T CB 1.117 69.972 68.868 -0.021 0.000 0.985 7 T HN -0.164 nan 8.240 nan 0.000 0.537 8 P HA 0.282 nan 4.420 nan 0.000 0.271 8 P C -0.050 177.239 177.300 -0.019 0.000 1.218 8 P CA -0.442 62.652 63.100 -0.009 0.000 0.780 8 P CB 0.305 32.002 31.700 -0.005 0.000 0.901 9 T N -0.801 113.744 114.554 -0.015 0.000 2.875 9 T HA 0.658 5.008 4.350 -0.000 0.000 0.284 9 T C -0.156 174.525 174.700 -0.032 0.000 0.995 9 T CA -0.862 61.220 62.100 -0.030 0.000 1.060 9 T CB 0.767 69.618 68.868 -0.028 0.000 0.967 9 T HN 0.414 nan 8.240 nan 0.000 0.476 10 A N 2.477 125.261 122.820 -0.059 0.000 2.320 10 A HA 0.613 4.933 4.320 -0.000 0.000 0.287 10 A C 0.181 177.707 177.584 -0.097 0.000 1.181 10 A CA -0.704 51.293 52.037 -0.066 0.000 0.831 10 A CB -0.439 18.507 19.000 -0.089 0.000 1.102 10 A HN 1.039 nan 8.150 nan 0.000 0.513 11 c N 1.092 119.608 118.600 -0.139 0.000 2.802 11 c HA 0.593 5.163 4.570 -0.000 0.000 0.307 11 c C 0.001 173.825 174.090 -0.443 0.000 1.222 11 c CA -0.740 55.401 56.329 -0.313 0.000 1.580 11 c CB 1.056 43.294 42.510 -0.452 0.000 2.119 11 c HN 0.873 nan 8.230 nan 0.000 0.479 12 c N 1.666 119.985 118.600 -0.467 0.000 2.319 12 c HA 0.516 5.085 4.570 -0.000 0.000 0.335 12 c C 0.517 174.235 174.090 -0.621 0.000 1.274 12 c CA -0.253 55.854 56.329 -0.369 0.000 1.806 12 c CB -0.757 41.703 42.510 -0.084 0.000 2.329 12 c HN 0.910 nan 8.230 nan 0.000 0.524 13 F N 1.349 121.213 119.950 -0.144 0.000 2.682 13 F HA 0.207 4.734 4.527 -0.000 0.000 0.308 13 F C 1.284 176.916 175.800 -0.280 0.000 1.093 13 F CA 0.073 57.967 58.000 -0.176 0.000 1.244 13 F CB 0.111 39.054 39.000 -0.095 0.000 1.052 13 F HN 0.634 nan 8.300 nan 0.000 0.573 14 S N -1.377 114.175 115.700 -0.248 0.000 2.537 14 S HA 0.624 5.094 4.470 -0.000 0.000 0.271 14 S C -1.485 172.908 174.600 -0.346 0.000 1.148 14 S CA -0.739 57.265 58.200 -0.326 0.000 0.868 14 S CB 1.189 64.343 63.200 -0.077 0.000 1.115 14 S HN -0.003 nan 8.310 nan 0.000 0.461 15 Y N 0.648 121.000 120.300 0.087 0.000 2.387 15 Y HA 0.642 5.192 4.550 -0.000 0.000 0.336 15 Y C 1.249 177.228 175.900 0.131 0.000 1.067 15 Y CA -0.902 57.262 58.100 0.107 0.000 1.114 15 Y CB 1.193 39.715 38.460 0.103 0.000 1.208 15 Y HN 0.808 nan 8.280 nan 0.000 0.458 16 T N 0.769 115.519 114.554 0.326 0.000 2.946 16 T HA -0.017 4.333 4.350 -0.000 0.000 0.312 16 T C 1.165 176.013 174.700 0.248 0.000 1.066 16 T CA 0.418 62.668 62.100 0.250 0.000 1.138 16 T CB 0.375 69.396 68.868 0.255 0.000 1.014 16 T HN 0.854 nan 8.240 nan 0.000 0.544 17 S N 3.898 119.694 115.700 0.161 0.000 2.395 17 S HA 0.084 4.554 4.470 -0.000 0.000 0.225 17 S C 0.803 175.459 174.600 0.093 0.000 1.027 17 S CA 0.831 59.108 58.200 0.129 0.000 0.965 17 S CB 0.033 63.281 63.200 0.080 0.000 0.812 17 S HN 0.644 nan 8.310 nan 0.000 0.482 18 R N 1.708 122.226 120.500 0.030 0.000 2.393 18 R HA 0.341 4.681 4.340 -0.000 0.000 0.310 18 R C -0.257 175.850 176.300 -0.320 0.000 0.968 18 R CA -0.420 55.617 56.100 -0.103 0.000 0.867 18 R CB 0.940 31.186 30.300 -0.090 0.000 1.124 18 R HN 0.256 nan 8.270 nan 0.000 0.450 19 Q N 3.331 122.747 119.800 -0.641 0.000 2.283 19 Q HA -0.022 4.318 4.340 -0.000 0.000 0.301 19 Q C -0.649 174.712 176.000 -1.064 0.000 1.063 19 Q CA 0.370 55.276 55.803 -1.496 0.000 0.952 19 Q CB 0.510 28.491 28.738 -1.260 0.000 1.166 19 Q HN 0.527 nan 8.270 nan 0.000 0.381 20 I N 7.410 127.206 120.570 -1.289 0.000 2.352 20 I HA 0.209 4.379 4.170 -0.000 0.000 0.290 20 I C -1.907 173.802 176.117 -0.680 0.000 1.036 20 I CA -2.343 58.558 61.300 -0.666 0.000 1.336 20 I CB 0.837 38.596 38.000 -0.401 0.000 1.407 20 I HN 0.570 nan 8.210 nan 0.000 0.497 21 P HA -0.097 nan 4.420 nan 0.000 0.263 21 P C 0.392 177.296 177.300 -0.661 0.000 1.175 21 P CA 0.208 62.786 63.100 -0.870 0.000 0.761 21 P CB 0.518 31.292 31.700 -1.544 0.000 0.794 22 Q N 3.347 122.935 119.800 -0.355 0.000 2.224 22 Q HA -0.210 4.130 4.340 -0.000 0.000 0.203 22 Q C 1.180 177.144 176.000 -0.060 0.000 0.970 22 Q CA 1.233 56.958 55.803 -0.130 0.000 0.865 22 Q CB -0.165 28.592 28.738 0.032 0.000 0.922 22 Q HN 0.347 nan 8.270 nan 0.000 0.445 23 N N 0.011 118.648 118.700 -0.106 0.000 2.443 23 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 23 N C 0.833 176.507 175.510 0.273 0.000 1.037 23 N CA 0.938 54.029 53.050 0.069 0.000 0.896 23 N CB -0.111 38.428 38.487 0.086 0.000 0.959 23 N HN 0.411 nan 8.380 nan 0.000 0.442 24 F N 0.105 120.026 119.950 -0.049 0.000 2.789 24 F HA 0.217 4.744 4.527 -0.000 0.000 0.300 24 F C 0.691 176.463 175.800 -0.047 0.000 1.132 24 F CA -0.290 57.680 58.000 -0.050 0.000 1.404 24 F CB 0.402 39.355 39.000 -0.077 0.000 1.114 24 F HN -0.165 nan 8.300 nan 0.000 0.584 25 I N 0.576 121.205 120.570 0.098 0.000 2.315 25 I HA 0.200 4.370 4.170 -0.000 0.000 0.291 25 I C 0.903 177.089 176.117 0.115 0.000 1.006 25 I CA -0.288 61.013 61.300 0.001 0.000 1.265 25 I CB 1.685 39.464 38.000 -0.368 0.000 1.387 25 I HN -0.050 nan 8.210 nan 0.000 0.475 26 A N 5.264 128.171 122.820 0.144 0.000 2.044 26 A HA 0.676 4.995 4.320 -0.000 0.000 0.213 26 A C 0.921 178.625 177.584 0.200 0.000 1.169 26 A CA 0.891 53.027 52.037 0.164 0.000 0.724 26 A CB 0.182 19.266 19.000 0.140 0.000 0.840 26 A HN 0.796 nan 8.150 nan 0.000 0.463 27 A N -1.979 120.977 122.820 0.226 0.000 2.515 27 A HA 0.601 4.920 4.320 -0.000 0.000 0.292 27 A C -1.197 176.523 177.584 0.227 0.000 1.065 27 A CA -0.081 52.074 52.037 0.196 0.000 0.641 27 A CB 0.135 19.155 19.000 0.034 0.000 1.306 27 A HN 1.351 nan 8.150 nan 0.000 0.441 28 Y N -1.411 118.736 120.300 -0.254 0.000 2.597 28 Y HA 0.869 5.419 4.550 -0.000 0.000 0.340 28 Y C -1.888 173.600 175.900 -0.687 0.000 1.097 28 Y CA -1.575 56.345 58.100 -0.299 0.000 1.037 28 Y CB 1.403 39.760 38.460 -0.172 0.000 1.305 28 Y HN 0.633 nan 8.280 nan 0.000 0.463 29 F N 1.544 121.191 119.950 -0.505 0.000 2.569 29 F HA 0.379 4.906 4.527 -0.000 0.000 0.312 29 F C -0.411 175.136 175.800 -0.422 0.000 1.109 29 F CA -1.113 56.577 58.000 -0.517 0.000 0.919 29 F CB 1.994 40.844 39.000 -0.248 0.000 1.211 29 F HN 0.437 nan 8.300 nan 0.000 0.446 30 E N 1.338 121.402 120.200 -0.228 0.000 2.383 30 E HA 0.221 4.571 4.350 -0.000 0.000 0.264 30 E C -0.000 176.569 176.600 -0.051 0.000 1.050 30 E CA -0.039 56.294 56.400 -0.110 0.000 0.896 30 E CB 1.129 30.773 29.700 -0.093 0.000 0.982 30 E HN 0.672 nan 8.360 nan 0.000 0.424 31 T N -1.408 113.116 114.554 -0.051 0.000 2.902 31 T HA 0.227 4.577 4.350 -0.000 0.000 0.280 31 T C 0.593 175.263 174.700 -0.050 0.000 0.992 31 T CA -0.858 61.210 62.100 -0.054 0.000 1.015 31 T CB 1.464 70.291 68.868 -0.069 0.000 1.044 31 T HN 0.278 nan 8.240 nan 0.000 0.520 32 S N 0.578 116.247 115.700 -0.052 0.000 2.563 32 S HA 0.076 4.545 4.470 -0.000 0.000 0.284 32 S C 1.731 176.311 174.600 -0.035 0.000 1.331 32 S CA -0.104 58.072 58.200 -0.040 0.000 1.047 32 S CB -0.083 63.095 63.200 -0.037 0.000 0.859 32 S HN 0.975 nan 8.310 nan 0.000 0.514 33 S N 3.582 119.267 115.700 -0.025 0.000 2.442 33 S HA -0.167 4.303 4.470 -0.000 0.000 0.236 33 S C 1.497 176.089 174.600 -0.014 0.000 1.007 33 S CA 1.111 59.300 58.200 -0.018 0.000 0.965 33 S CB -0.452 62.740 63.200 -0.013 0.000 0.773 33 S HN 0.856 nan 8.310 nan 0.000 0.504 34 Q N 0.109 119.900 119.800 -0.015 0.000 2.297 34 Q HA 0.098 4.438 4.340 -0.000 0.000 0.204 34 Q C 0.588 176.584 176.000 -0.007 0.000 0.962 34 Q CA 0.380 56.179 55.803 -0.007 0.000 0.879 34 Q CB -0.353 28.382 28.738 -0.005 0.000 0.947 34 Q HN 0.559 nan 8.270 nan 0.000 0.462 35 c N 1.246 119.828 118.600 -0.029 0.000 2.679 35 c HA -0.016 4.554 4.570 -0.000 0.000 0.417 35 c C 2.223 176.297 174.090 -0.026 0.000 1.302 35 c CA 0.111 56.408 56.329 -0.054 0.000 1.973 35 c CB 0.626 43.060 42.510 -0.128 0.000 2.715 35 c HN 0.561 nan 8.230 nan 0.000 0.628 36 S N 1.323 117.026 115.700 0.005 0.000 2.423 36 S HA -0.063 4.407 4.470 -0.000 0.000 0.231 36 S C 0.334 174.949 174.600 0.025 0.000 1.014 36 S CA 0.949 59.179 58.200 0.049 0.000 0.965 36 S CB -0.120 63.162 63.200 0.137 0.000 0.785 36 S HN 0.827 nan 8.310 nan 0.000 0.495 37 K N 1.493 121.875 120.400 -0.030 0.000 2.267 37 K HA 0.587 4.907 4.320 -0.000 0.000 0.246 37 K C -3.057 173.550 176.600 0.012 0.000 0.954 37 K CA -2.605 53.686 56.287 0.008 0.000 0.824 37 K CB 1.057 33.561 32.500 0.006 0.000 1.167 37 K HN -0.014 nan 8.250 nan 0.000 0.431 38 P HA 0.145 nan 4.420 nan 0.000 0.268 38 P C -0.708 176.643 177.300 0.085 0.000 1.208 38 P CA -0.322 62.800 63.100 0.037 0.000 0.777 38 P CB 0.628 32.335 31.700 0.012 0.000 0.875 39 G N -0.385 108.424 108.800 0.015 0.000 2.752 39 G HA2 0.489 4.448 3.960 -0.000 0.000 0.298 39 G HA3 0.489 4.448 3.960 -0.000 0.000 0.298 39 G C -1.942 172.933 174.900 -0.041 0.000 1.434 39 G CA -0.331 44.796 45.100 0.045 0.000 1.004 39 G HN 0.384 nan 8.290 nan 0.000 0.560 40 V N 2.470 122.336 119.914 -0.079 0.000 2.604 40 V HA 0.568 4.687 4.120 -0.000 0.000 0.305 40 V C -0.176 175.831 176.094 -0.145 0.000 1.043 40 V CA -0.695 61.513 62.300 -0.152 0.000 0.888 40 V CB 1.789 33.446 31.823 -0.277 0.000 0.995 40 V HN 0.662 nan 8.190 nan 0.000 0.429 41 I N 4.566 125.070 120.570 -0.110 0.000 2.354 41 I HA 0.440 4.609 4.170 -0.000 0.000 0.292 41 I C -0.910 175.196 176.117 -0.019 0.000 0.989 41 I CA -0.216 61.082 61.300 -0.004 0.000 1.188 41 I CB 1.294 39.340 38.000 0.077 0.000 1.342 41 I HN 0.391 nan 8.210 nan 0.000 0.457 42 F N 6.249 126.315 119.950 0.192 0.000 2.404 42 F HA 0.440 4.966 4.527 -0.000 0.000 0.339 42 F C -0.089 175.817 175.800 0.177 0.000 1.105 42 F CA -0.682 57.415 58.000 0.160 0.000 1.087 42 F CB 1.465 40.514 39.000 0.082 0.000 1.143 42 F HN 0.228 nan 8.300 nan 0.000 0.491 43 L N 3.797 125.259 121.223 0.399 0.000 2.287 43 L HA 0.524 4.864 4.340 -0.000 0.000 0.287 43 L C 0.193 177.197 176.870 0.222 0.000 1.022 43 L CA -0.171 54.846 54.840 0.295 0.000 0.814 43 L CB 1.012 43.276 42.059 0.342 0.000 1.217 43 L HN 0.732 nan 8.230 nan 0.000 0.420 44 T N 0.679 115.333 114.554 0.167 0.000 2.899 44 T HA 0.305 4.655 4.350 -0.000 0.000 0.284 44 T C 1.019 175.778 174.700 0.098 0.000 1.004 44 T CA -0.566 61.608 62.100 0.125 0.000 1.043 44 T CB 0.892 69.818 68.868 0.096 0.000 1.013 44 T HN 0.699 nan 8.240 nan 0.000 0.518 45 K N 0.126 120.575 120.400 0.082 0.000 2.218 45 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 45 K C 2.023 178.641 176.600 0.030 0.000 1.046 45 K CA 1.037 57.359 56.287 0.059 0.000 0.933 45 K CB -0.138 32.391 32.500 0.049 0.000 0.728 45 K HN 0.376 nan 8.250 nan 0.000 0.454 46 R N 0.385 120.890 120.500 0.009 0.000 2.320 46 R HA 0.075 4.415 4.340 -0.000 0.000 0.211 46 R C -0.033 176.280 176.300 0.022 0.000 0.931 46 R CA 0.268 56.367 56.100 -0.003 0.000 1.071 46 R CB 0.037 30.314 30.300 -0.038 0.000 1.025 46 R HN 0.024 nan 8.270 nan 0.000 0.495 47 S N -0.885 114.844 115.700 0.048 0.000 3.482 47 S HA -0.216 4.254 4.470 -0.000 0.000 0.294 47 S C 0.094 174.731 174.600 0.062 0.000 1.244 47 S CA 0.810 59.047 58.200 0.061 0.000 0.911 47 S CB -1.187 62.039 63.200 0.044 0.000 1.070 47 S HN 0.537 nan 8.310 nan 0.000 0.614 48 R N 1.185 121.725 120.500 0.068 0.000 2.357 48 R HA 0.364 4.704 4.340 -0.000 0.000 0.296 48 R C -0.037 176.328 176.300 0.109 0.000 1.052 48 R CA -0.100 56.044 56.100 0.073 0.000 0.988 48 R CB 0.466 30.805 30.300 0.065 0.000 1.025 48 R HN 0.369 nan 8.270 nan 0.000 0.469 49 Q N 2.430 122.290 119.800 0.100 0.000 2.293 49 Q HA 0.449 4.789 4.340 -0.000 0.000 0.261 49 Q C -1.230 174.852 176.000 0.136 0.000 0.960 49 Q CA -0.848 55.029 55.803 0.122 0.000 0.882 49 Q CB 2.563 31.346 28.738 0.075 0.000 1.275 49 Q HN 0.298 nan 8.270 nan 0.000 0.445 50 V N 1.298 121.327 119.914 0.191 0.000 2.760 50 V HA 0.328 4.447 4.120 -0.000 0.000 0.309 50 V C -0.456 175.778 176.094 0.234 0.000 1.077 50 V CA -1.002 61.425 62.300 0.212 0.000 0.910 50 V CB 1.965 33.944 31.823 0.261 0.000 1.008 50 V HN 0.910 nan 8.190 nan 0.000 0.424 51 c N 3.724 122.449 118.600 0.208 0.000 2.527 51 c HA 0.835 5.405 4.570 -0.000 0.000 0.396 51 c C 0.778 175.077 174.090 0.349 0.000 1.289 51 c CA -0.079 56.388 56.329 0.230 0.000 2.047 51 c CB 0.110 42.726 42.510 0.178 0.000 2.568 51 c HN 1.068 nan 8.230 nan 0.000 0.573 52 A N 2.353 125.342 122.820 0.281 0.000 2.435 52 A HA 0.608 4.928 4.320 -0.000 0.000 0.304 52 A C -0.943 176.500 177.584 -0.235 0.000 1.064 52 A CA -0.358 51.789 52.037 0.184 0.000 0.727 52 A CB 0.912 20.043 19.000 0.218 0.000 1.284 52 A HN 0.788 nan 8.150 nan 0.000 0.415 53 D N 2.040 122.083 120.400 -0.596 0.000 2.343 53 D HA 0.328 4.968 4.640 -0.000 0.000 0.255 53 D C -1.714 174.272 176.300 -0.523 0.000 1.187 53 D CA -1.642 51.758 54.000 -1.000 0.000 0.875 53 D CB 1.307 41.597 40.800 -0.851 0.000 1.136 53 D HN 0.101 nan 8.370 nan 0.000 0.469 54 P HA -0.060 nan 4.420 nan 0.000 0.226 54 P C 0.874 178.034 177.300 -0.234 0.000 1.153 54 P CA 0.710 63.644 63.100 -0.276 0.000 0.777 54 P CB 0.132 31.721 31.700 -0.185 0.000 0.794 55 S N -2.033 113.528 115.700 -0.231 0.000 2.593 55 S HA 0.073 4.543 4.470 -0.000 0.000 0.217 55 S C 0.577 175.086 174.600 -0.153 0.000 0.966 55 S CA -0.196 57.910 58.200 -0.156 0.000 0.914 55 S CB -0.694 62.438 63.200 -0.112 0.000 0.776 55 S HN 0.140 nan 8.310 nan 0.000 0.523 56 E N 2.355 122.416 120.200 -0.231 0.000 2.227 56 E HA 0.104 4.454 4.350 -0.000 0.000 0.282 56 E C 0.989 177.451 176.600 -0.229 0.000 1.015 56 E CA -0.380 55.896 56.400 -0.206 0.000 0.823 56 E CB 0.847 30.400 29.700 -0.244 0.000 1.081 56 E HN 0.401 nan 8.360 nan 0.000 0.396 57 E N 6.060 126.219 120.200 -0.068 0.000 2.114 57 E HA -0.256 4.093 4.350 -0.000 0.000 0.199 57 E C 1.691 178.295 176.600 0.005 0.000 1.008 57 E CA 1.629 58.018 56.400 -0.019 0.000 0.810 57 E CB -0.597 29.130 29.700 0.045 0.000 0.739 57 E HN 0.867 nan 8.360 nan 0.000 0.456 58 W N 1.895 123.196 121.300 0.002 0.000 2.374 58 W HA -0.053 4.607 4.660 -0.000 0.000 0.288 58 W C 1.751 178.295 176.519 0.041 0.000 1.218 58 W CA 0.975 58.319 57.345 -0.001 0.000 1.245 58 W CB -0.900 28.544 29.460 -0.027 0.000 1.126 58 W HN -0.109 nan 8.180 nan 0.000 0.545 59 V N 2.137 121.615 119.914 -0.727 0.000 2.427 59 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 59 V C 2.740 178.754 176.094 -0.134 0.000 1.051 59 V CA 2.363 64.329 62.300 -0.556 0.000 1.048 59 V CB -1.013 30.378 31.823 -0.720 0.000 0.666 59 V HN 0.179 nan 8.190 nan 0.000 0.456 60 Q N -0.191 119.516 119.800 -0.155 0.000 2.124 60 Q HA -0.262 4.078 4.340 -0.000 0.000 0.202 60 Q C 2.319 178.290 176.000 -0.049 0.000 0.977 60 Q CA 1.754 57.502 55.803 -0.092 0.000 0.850 60 Q CB -0.195 28.492 28.738 -0.084 0.000 0.901 60 Q HN 0.492 nan 8.270 nan 0.000 0.429 61 K N -0.114 120.289 120.400 0.005 0.000 2.057 61 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 61 K C 1.857 178.459 176.600 0.005 0.000 1.049 61 K CA 1.232 57.530 56.287 0.019 0.000 0.931 61 K CB -0.270 32.274 32.500 0.072 0.000 0.714 61 K HN 0.225 nan 8.250 nan 0.000 0.440 62 Y N 0.367 120.657 120.300 -0.016 0.000 2.145 62 Y HA -0.246 4.304 4.550 -0.000 0.000 0.286 62 Y C 1.700 177.531 175.900 -0.116 0.000 1.145 62 Y CA 1.507 59.586 58.100 -0.035 0.000 1.148 62 Y CB -0.371 38.093 38.460 0.006 0.000 0.981 62 Y HN -0.172 nan 8.280 nan 0.000 0.507 63 V N -0.414 119.353 119.914 -0.245 0.000 2.255 63 V HA -0.338 3.782 4.120 -0.000 0.000 0.247 63 V C 2.476 178.371 176.094 -0.331 0.000 1.051 63 V CA 2.256 64.304 62.300 -0.420 0.000 1.018 63 V CB -1.094 30.558 31.823 -0.285 0.000 0.641 63 V HN 0.439 nan 8.190 nan 0.000 0.445 64 S N -0.473 115.101 115.700 -0.209 0.000 2.368 64 S HA -0.258 4.211 4.470 -0.000 0.000 0.225 64 S C 1.817 176.313 174.600 -0.175 0.000 1.030 64 S CA 1.811 59.920 58.200 -0.151 0.000 0.999 64 S CB -0.453 62.689 63.200 -0.096 0.000 0.844 64 S HN 0.776 nan 8.310 nan 0.000 0.459 65 D N 0.343 120.612 120.400 -0.218 0.000 2.144 65 D HA -0.074 4.566 4.640 -0.000 0.000 0.199 65 D C 0.545 176.685 176.300 -0.267 0.000 0.984 65 D CA 0.357 54.230 54.000 -0.212 0.000 0.834 65 D CB -0.091 40.589 40.800 -0.199 0.000 0.955 65 D HN 0.112 nan 8.370 nan 0.000 0.465 66 L N 1.558 122.522 121.223 -0.431 0.000 2.455 66 L HA 0.074 4.414 4.340 -0.000 0.000 0.272 66 L C -0.092 176.670 176.870 -0.180 0.000 1.174 66 L CA 0.295 54.919 54.840 -0.360 0.000 0.869 66 L CB 0.213 41.978 42.059 -0.490 0.000 1.130 66 L HN 0.104 nan 8.230 nan 0.000 0.474 67 E N 2.378 122.512 120.200 -0.110 0.000 2.230 67 E HA -0.213 4.137 4.350 -0.000 0.000 0.206 67 E C -1.123 175.439 176.600 -0.063 0.000 1.309 67 E CA 1.009 57.371 56.400 -0.064 0.000 0.697 67 E CB -1.148 28.529 29.700 -0.039 0.000 1.146 67 E HN 0.493 nan 8.360 nan 0.000 0.363 68 L N 0.000 121.183 121.223 -0.066 0.000 0.000 68 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 68 L CA 0.000 54.812 54.840 -0.046 0.000 0.000 68 L CB 0.000 42.031 42.059 -0.046 0.000 0.000 68 L HN 0.000 nan 8.230 nan 0.000 0.000