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_E DATA FIRST_RESID 4 DATA SEQUENCE AADTPTAccF SYTSRQIPQN FIAAYFETSS QcSKPGVIFL TKRSRQVcAD DATA SEQUENCE PSEEWVQKYV SDLELS 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 0.000 177.574 177.584 -0.017 0.000 1.274 4 A CA 0.000 52.020 52.037 -0.027 0.000 0.836 4 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 5 A N 0.245 123.058 122.820 -0.012 0.000 2.498 5 A HA 0.553 4.873 4.320 -0.000 0.000 0.305 5 A C -0.032 177.551 177.584 -0.002 0.000 1.031 5 A CA 0.285 52.319 52.037 -0.006 0.000 0.998 5 A CB 0.273 19.269 19.000 -0.007 0.000 1.429 5 A HN 0.803 nan 8.150 nan 0.000 0.387 6 D N 0.853 121.254 120.400 0.002 0.000 3.018 6 D HA -0.160 4.480 4.640 -0.000 0.000 0.224 6 D C 0.672 176.977 176.300 0.007 0.000 1.185 6 D CA 2.285 56.288 54.000 0.006 0.000 0.858 6 D CB -1.562 39.241 40.800 0.005 0.000 1.112 6 D HN 1.103 nan 8.370 nan 0.000 0.415 7 T N -1.273 113.284 114.554 0.005 0.000 2.910 7 T HA 0.520 4.870 4.350 -0.000 0.000 0.293 7 T C -1.977 172.733 174.700 0.017 0.000 1.015 7 T CA -1.488 60.616 62.100 0.007 0.000 1.094 7 T CB 1.387 70.254 68.868 -0.003 0.000 0.968 7 T HN -0.198 nan 8.240 nan 0.000 0.521 8 P HA 0.205 nan 4.420 nan 0.000 0.266 8 P C -0.128 177.201 177.300 0.048 0.000 1.195 8 P CA -0.199 62.923 63.100 0.037 0.000 0.768 8 P CB 0.254 31.978 31.700 0.040 0.000 0.838 9 T N 0.632 115.219 114.554 0.055 0.000 2.795 9 T HA 0.620 4.970 4.350 -0.000 0.000 0.282 9 T C -0.141 174.604 174.700 0.075 0.000 0.980 9 T CA -0.792 61.350 62.100 0.070 0.000 1.012 9 T CB 0.352 69.252 68.868 0.054 0.000 0.936 9 T HN 0.419 nan 8.240 nan 0.000 0.457 10 A N 3.505 126.396 122.820 0.118 0.000 2.450 10 A HA 0.566 4.886 4.320 -0.000 0.000 0.255 10 A C 0.258 177.804 177.584 -0.064 0.000 1.096 10 A CA -0.554 51.525 52.037 0.071 0.000 0.778 10 A CB -0.469 18.633 19.000 0.170 0.000 1.031 10 A HN 1.009 nan 8.150 nan 0.000 0.494 11 c N 1.384 119.905 118.600 -0.131 0.000 2.626 11 c HA 0.537 5.107 4.570 -0.000 0.000 0.310 11 c C -0.030 173.776 174.090 -0.473 0.000 1.191 11 c CA -0.748 55.374 56.329 -0.345 0.000 1.517 11 c CB 0.926 43.157 42.510 -0.465 0.000 2.102 11 c HN 0.870 nan 8.230 nan 0.000 0.479 12 c N 2.240 120.527 118.600 -0.523 0.000 2.285 12 c HA 0.451 5.021 4.570 -0.000 0.000 0.335 12 c C 0.680 174.347 174.090 -0.706 0.000 1.267 12 c CA -0.293 55.763 56.329 -0.456 0.000 1.762 12 c CB -1.078 41.289 42.510 -0.239 0.000 2.365 12 c HN 0.909 nan 8.230 nan 0.000 0.527 13 F N 1.461 121.288 119.950 -0.204 0.000 2.704 13 F HA 0.178 4.705 4.527 0.000 0.000 0.304 13 F C 1.416 177.030 175.800 -0.311 0.000 1.094 13 F CA 0.086 57.957 58.000 -0.215 0.000 1.275 13 F CB 0.028 38.958 39.000 -0.117 0.000 1.073 13 F HN 0.628 nan 8.300 nan 0.000 0.586 14 S N -1.563 113.972 115.700 -0.274 0.000 2.579 14 S HA 0.671 5.141 4.470 -0.000 0.000 0.272 14 S C -1.354 172.992 174.600 -0.424 0.000 1.141 14 S CA -0.720 57.271 58.200 -0.349 0.000 0.843 14 S CB 1.456 64.603 63.200 -0.090 0.000 1.122 14 S HN 0.052 nan 8.310 nan 0.000 0.468 15 Y N 0.254 120.588 120.300 0.057 0.000 2.468 15 Y HA 0.605 5.155 4.550 -0.000 0.000 0.342 15 Y C 1.095 177.061 175.900 0.110 0.000 1.021 15 Y CA -0.995 57.148 58.100 0.073 0.000 1.079 15 Y CB 1.649 40.147 38.460 0.063 0.000 1.226 15 Y HN 0.791 nan 8.280 nan 0.000 0.460 16 T N 0.611 115.357 114.554 0.319 0.000 2.934 16 T HA 0.003 4.353 4.350 -0.000 0.000 0.306 16 T C 1.079 175.930 174.700 0.252 0.000 1.042 16 T CA 0.466 62.719 62.100 0.256 0.000 1.145 16 T CB 0.289 69.327 68.868 0.284 0.000 0.982 16 T HN 0.854 nan 8.240 nan 0.000 0.544 17 S N 4.231 120.027 115.700 0.160 0.000 2.524 17 S HA 0.132 4.602 4.470 -0.000 0.000 0.216 17 S C 0.716 175.351 174.600 0.058 0.000 0.987 17 S CA -0.495 57.779 58.200 0.124 0.000 0.909 17 S CB -0.034 63.218 63.200 0.087 0.000 0.781 17 S HN 0.874 nan 8.310 nan 0.000 0.521 18 R N 1.185 121.695 120.500 0.016 0.000 2.514 18 R HA 0.461 4.801 4.340 -0.000 0.000 0.301 18 R C -0.625 175.490 176.300 -0.308 0.000 0.962 18 R CA -0.732 55.299 56.100 -0.114 0.000 0.882 18 R CB 0.889 31.139 30.300 -0.083 0.000 1.143 18 R HN 0.223 nan 8.270 nan 0.000 0.452 19 Q N 2.974 122.384 119.800 -0.651 0.000 2.315 19 Q HA 0.067 4.407 4.340 -0.000 0.000 0.289 19 Q C -0.631 174.872 176.000 -0.828 0.000 1.044 19 Q CA 0.090 55.043 55.803 -1.415 0.000 0.920 19 Q CB 0.604 28.549 28.738 -1.321 0.000 1.214 19 Q HN 0.591 nan 8.270 nan 0.000 0.392 20 I N 6.896 126.970 120.570 -0.826 0.000 2.395 20 I HA 0.226 4.396 4.170 -0.000 0.000 0.289 20 I C -1.983 174.040 176.117 -0.156 0.000 1.023 20 I CA -2.461 58.716 61.300 -0.204 0.000 1.350 20 I CB 1.063 39.136 38.000 0.121 0.000 1.409 20 I HN 0.553 nan 8.210 nan 0.000 0.507 21 P HA -0.059 nan 4.420 nan 0.000 0.261 21 P C 0.247 177.290 177.300 -0.428 0.000 1.183 21 P CA 0.158 62.944 63.100 -0.524 0.000 0.761 21 P CB 0.539 31.524 31.700 -1.191 0.000 0.785 22 Q N 4.046 123.652 119.800 -0.323 0.000 2.170 22 Q HA -0.224 4.116 4.340 -0.000 0.000 0.203 22 Q C 1.227 177.003 176.000 -0.373 0.000 0.976 22 Q CA 1.722 57.170 55.803 -0.592 0.000 0.858 22 Q CB -0.194 28.057 28.738 -0.812 0.000 0.907 22 Q HN 0.445 nan 8.270 nan 0.000 0.433 23 N N -0.430 118.115 118.700 -0.258 0.000 2.571 23 N HA -0.120 4.620 4.740 -0.000 0.000 0.189 23 N C 0.750 176.351 175.510 0.151 0.000 1.154 23 N CA 0.759 53.763 53.050 -0.077 0.000 0.907 23 N CB -0.681 37.783 38.487 -0.038 0.000 0.977 23 N HN 0.365 nan 8.380 nan 0.000 0.449 24 F N 0.127 120.032 119.950 -0.075 0.000 2.710 24 F HA 0.250 4.777 4.527 -0.000 0.000 0.298 24 F C 0.777 176.569 175.800 -0.013 0.000 1.137 24 F CA -0.352 57.631 58.000 -0.029 0.000 1.444 24 F CB 0.356 39.353 39.000 -0.006 0.000 1.111 24 F HN -0.020 nan 8.300 nan 0.000 0.580 25 I N 0.240 120.879 120.570 0.116 0.000 2.353 25 I HA 0.162 4.332 4.170 -0.000 0.000 0.293 25 I C 0.828 177.002 176.117 0.096 0.000 0.992 25 I CA -0.177 61.175 61.300 0.088 0.000 1.268 25 I CB 1.790 39.758 38.000 -0.053 0.000 1.387 25 I HN -0.070 nan 8.210 nan 0.000 0.478 26 A N 5.189 128.098 122.820 0.148 0.000 2.085 26 A HA 0.753 5.073 4.320 -0.000 0.000 0.208 26 A C 0.695 178.377 177.584 0.164 0.000 1.191 26 A CA 0.637 52.750 52.037 0.126 0.000 0.799 26 A CB 0.313 19.377 19.000 0.105 0.000 0.877 26 A HN 0.787 nan 8.150 nan 0.000 0.473 27 A N -1.787 121.183 122.820 0.249 0.000 2.522 27 A HA 0.583 4.903 4.320 -0.000 0.000 0.291 27 A C -1.139 176.715 177.584 0.450 0.000 1.039 27 A CA -0.083 52.130 52.037 0.294 0.000 0.643 27 A CB 0.069 19.168 19.000 0.164 0.000 1.310 27 A HN 1.426 nan 8.150 nan 0.000 0.436 28 Y N -1.356 119.081 120.300 0.228 0.000 2.677 28 Y HA 0.907 5.456 4.550 -0.000 0.000 0.334 28 Y C -1.513 174.496 175.900 0.181 0.000 1.154 28 Y CA -2.274 55.923 58.100 0.162 0.000 1.070 28 Y CB 1.493 40.014 38.460 0.102 0.000 1.294 28 Y HN 1.779 nan 8.280 nan 0.000 0.475 29 F N 1.118 120.805 119.950 -0.438 0.000 2.683 29 F HA 0.413 4.941 4.527 0.001 0.000 0.333 29 F C -1.946 173.736 175.800 -0.196 0.000 1.160 29 F CA -1.260 56.476 58.000 -0.439 0.000 1.099 29 F CB 1.323 40.176 39.000 -0.245 0.000 1.344 29 F HN 0.724 nan 8.300 nan 0.000 0.534 30 E N 3.546 123.692 120.200 -0.089 0.000 2.331 30 E HA 0.327 4.677 4.350 -0.000 0.000 0.272 30 E C 0.022 176.386 176.600 -0.394 0.000 1.036 30 E CA -0.155 56.126 56.400 -0.197 0.000 0.864 30 E CB 1.552 31.247 29.700 -0.009 0.000 1.035 30 E HN 0.714 nan 8.360 nan 0.000 0.408 31 T N -0.798 113.501 114.554 -0.425 0.000 2.874 31 T HA 0.166 4.516 4.350 -0.000 0.000 0.281 31 T C 0.601 175.225 174.700 -0.127 0.000 0.994 31 T CA -0.845 61.038 62.100 -0.361 0.000 1.015 31 T CB 1.481 70.141 68.868 -0.345 0.000 1.028 31 T HN 0.293 nan 8.240 nan 0.000 0.523 32 S N 0.638 116.308 115.700 -0.051 0.000 2.568 32 S HA 0.095 4.565 4.470 -0.000 0.000 0.282 32 S C 1.719 176.298 174.600 -0.036 0.000 1.338 32 S CA -0.118 58.076 58.200 -0.011 0.000 1.045 32 S CB 0.019 63.227 63.200 0.013 0.000 0.873 32 S HN 1.046 nan 8.310 nan 0.000 0.516 33 S N 3.424 119.112 115.700 -0.020 0.000 2.469 33 S HA -0.155 4.315 4.470 -0.000 0.000 0.238 33 S C 1.497 176.087 174.600 -0.018 0.000 0.998 33 S CA 1.092 59.279 58.200 -0.022 0.000 0.957 33 S CB -0.499 62.695 63.200 -0.011 0.000 0.764 33 S HN 0.858 nan 8.310 nan 0.000 0.514 34 Q N 0.196 119.989 119.800 -0.012 0.000 2.291 34 Q HA 0.073 4.413 4.340 -0.000 0.000 0.205 34 Q C 0.516 176.511 176.000 -0.009 0.000 0.970 34 Q CA 0.513 56.314 55.803 -0.003 0.000 0.876 34 Q CB -0.415 28.327 28.738 0.007 0.000 0.935 34 Q HN 0.593 nan 8.270 nan 0.000 0.455 35 c N 1.067 119.643 118.600 -0.039 0.000 2.662 35 c HA 0.008 4.578 4.570 -0.000 0.000 0.420 35 c C 2.180 176.239 174.090 -0.052 0.000 1.314 35 c CA -0.019 56.264 56.329 -0.077 0.000 1.963 35 c CB 0.637 43.043 42.510 -0.174 0.000 2.686 35 c HN 0.551 nan 8.230 nan 0.000 0.609 36 S N 1.368 117.057 115.700 -0.019 0.000 2.419 36 S HA -0.093 4.377 4.470 -0.000 0.000 0.233 36 S C 0.302 174.900 174.600 -0.004 0.000 1.016 36 S CA 1.045 59.261 58.200 0.027 0.000 0.974 36 S CB -0.180 63.093 63.200 0.121 0.000 0.786 36 S HN 0.843 nan 8.310 nan 0.000 0.492 37 K N 1.400 121.759 120.400 -0.069 0.000 2.375 37 K HA 0.581 4.901 4.320 -0.000 0.000 0.249 37 K C -3.140 173.438 176.600 -0.036 0.000 0.942 37 K CA -2.561 53.709 56.287 -0.029 0.000 0.806 37 K CB 1.533 34.026 32.500 -0.010 0.000 1.227 37 K HN -0.022 nan 8.250 nan 0.000 0.430 38 P HA 0.170 nan 4.420 nan 0.000 0.270 38 P C -0.638 176.664 177.300 0.003 0.000 1.223 38 P CA -0.376 62.706 63.100 -0.030 0.000 0.785 38 P CB 0.678 32.348 31.700 -0.050 0.000 0.923 39 G N -0.490 108.258 108.800 -0.086 0.000 2.755 39 G HA2 0.507 4.467 3.960 -0.000 0.000 0.297 39 G HA3 0.507 4.467 3.960 -0.000 0.000 0.297 39 G C -1.904 172.857 174.900 -0.231 0.000 1.441 39 G CA -0.389 44.658 45.100 -0.088 0.000 0.964 39 G HN 0.363 nan 8.290 nan 0.000 0.540 40 V N 2.056 121.802 119.914 -0.280 0.000 2.555 40 V HA 0.570 4.690 4.120 -0.000 0.000 0.302 40 V C -0.200 175.621 176.094 -0.456 0.000 1.038 40 V CA -0.684 61.362 62.300 -0.422 0.000 0.887 40 V CB 1.774 33.256 31.823 -0.569 0.000 0.991 40 V HN 0.650 nan 8.190 nan 0.000 0.434 41 I N 4.634 124.914 120.570 -0.483 0.000 2.354 41 I HA 0.424 4.594 4.170 -0.000 0.000 0.286 41 I C -0.937 175.085 176.117 -0.160 0.000 1.007 41 I CA -0.191 60.941 61.300 -0.281 0.000 1.167 41 I CB 1.102 38.951 38.000 -0.253 0.000 1.320 41 I HN 0.389 nan 8.210 nan 0.000 0.458 42 F N 6.213 126.265 119.950 0.170 0.000 2.396 42 F HA 0.352 4.879 4.527 -0.001 0.000 0.343 42 F C 0.060 175.981 175.800 0.202 0.000 1.104 42 F CA -0.687 57.449 58.000 0.228 0.000 1.161 42 F CB 1.067 40.230 39.000 0.271 0.000 1.146 42 F HN 0.263 nan 8.300 nan 0.000 0.522 43 L N 4.129 125.584 121.223 0.385 0.000 2.264 43 L HA 0.428 4.768 4.340 -0.000 0.000 0.289 43 L C 0.402 177.415 176.870 0.238 0.000 1.044 43 L CA -0.197 54.798 54.840 0.259 0.000 0.807 43 L CB 0.550 42.722 42.059 0.188 0.000 1.192 43 L HN 0.764 nan 8.230 nan 0.000 0.425 44 T N 1.062 115.732 114.554 0.193 0.000 2.788 44 T HA 0.254 4.604 4.350 -0.000 0.000 0.287 44 T C 1.061 175.817 174.700 0.093 0.000 1.007 44 T CA -0.438 61.752 62.100 0.150 0.000 1.005 44 T CB 0.679 69.615 68.868 0.113 0.000 1.012 44 T HN 0.678 nan 8.240 nan 0.000 0.530 45 K N -0.009 120.428 120.400 0.062 0.000 2.147 45 K HA -0.021 4.299 4.320 -0.000 0.000 0.205 45 K C 1.941 178.542 176.600 0.003 0.000 1.049 45 K CA 0.708 57.013 56.287 0.030 0.000 0.936 45 K CB -0.017 32.493 32.500 0.017 0.000 0.722 45 K HN 0.348 nan 8.250 nan 0.000 0.446 46 R N 0.740 121.226 120.500 -0.023 0.000 2.346 46 R HA 0.092 4.432 4.340 -0.000 0.000 0.225 46 R C 0.178 176.483 176.300 0.009 0.000 0.987 46 R CA 0.153 56.239 56.100 -0.024 0.000 1.106 46 R CB -0.352 29.913 30.300 -0.059 0.000 1.090 46 R HN 0.088 nan 8.270 nan 0.000 0.502 47 S N 0.151 115.871 115.700 0.033 0.000 3.586 47 S HA -0.177 4.293 4.470 -0.000 0.000 0.309 47 S C 0.245 174.882 174.600 0.062 0.000 1.195 47 S CA 0.721 58.950 58.200 0.048 0.000 0.895 47 S CB -0.967 62.252 63.200 0.032 0.000 0.983 47 S HN 0.451 nan 8.310 nan 0.000 0.563 48 R N 1.020 121.564 120.500 0.074 0.000 2.349 48 R HA 0.330 4.670 4.340 -0.000 0.000 0.299 48 R C 0.202 176.581 176.300 0.131 0.000 1.027 48 R CA -0.242 55.912 56.100 0.090 0.000 0.958 48 R CB 0.548 30.898 30.300 0.083 0.000 1.047 48 R HN 0.427 nan 8.270 nan 0.000 0.468 49 Q N 1.937 121.814 119.800 0.129 0.000 2.257 49 Q HA 0.396 4.736 4.340 -0.000 0.000 0.255 49 Q C -0.929 175.169 176.000 0.163 0.000 0.920 49 Q CA -0.598 55.300 55.803 0.157 0.000 0.927 49 Q CB 2.269 31.092 28.738 0.141 0.000 1.229 49 Q HN 0.251 nan 8.270 nan 0.000 0.433 50 V N 1.562 121.601 119.914 0.208 0.000 2.638 50 V HA 0.265 4.385 4.120 -0.000 0.000 0.306 50 V C -0.388 175.824 176.094 0.197 0.000 1.052 50 V CA -0.976 61.456 62.300 0.219 0.000 0.885 50 V CB 1.987 33.988 31.823 0.298 0.000 0.999 50 V HN 0.912 nan 8.190 nan 0.000 0.424 51 c N 4.178 122.871 118.600 0.156 0.000 2.514 51 c HA 0.791 5.361 4.570 -0.000 0.000 0.392 51 c C 0.791 175.037 174.090 0.259 0.000 1.294 51 c CA -0.054 56.354 56.329 0.132 0.000 1.957 51 c CB -0.189 42.368 42.510 0.078 0.000 2.541 51 c HN 1.045 nan 8.230 nan 0.000 0.569 52 A N 2.922 125.842 122.820 0.167 0.000 2.435 52 A HA 0.589 4.909 4.320 -0.000 0.000 0.304 52 A C -0.836 176.582 177.584 -0.277 0.000 1.064 52 A CA -0.362 51.727 52.037 0.085 0.000 0.727 52 A CB 0.826 19.842 19.000 0.027 0.000 1.284 52 A HN 0.769 nan 8.150 nan 0.000 0.415 53 D N 2.265 122.295 120.400 -0.616 0.000 2.338 53 D HA 0.290 4.930 4.640 -0.000 0.000 0.255 53 D C -1.658 174.283 176.300 -0.598 0.000 1.237 53 D CA -1.591 51.776 54.000 -1.055 0.000 0.883 53 D CB 1.240 41.507 40.800 -0.889 0.000 1.087 53 D HN 0.102 nan 8.370 nan 0.000 0.485 54 P HA -0.110 nan 4.420 nan 0.000 0.225 54 P C 1.228 178.357 177.300 -0.285 0.000 1.148 54 P CA 0.750 63.641 63.100 -0.349 0.000 0.779 54 P CB 0.134 31.678 31.700 -0.259 0.000 0.780 55 S N -1.571 113.965 115.700 -0.273 0.000 2.515 55 S HA -0.055 4.415 4.470 -0.000 0.000 0.231 55 S C 0.730 175.223 174.600 -0.177 0.000 0.987 55 S CA 0.242 58.329 58.200 -0.189 0.000 0.936 55 S CB -0.850 62.263 63.200 -0.146 0.000 0.766 55 S HN 0.167 nan 8.310 nan 0.000 0.528 56 E N 1.260 121.313 120.200 -0.246 0.000 2.331 56 E HA 0.178 4.528 4.350 -0.000 0.000 0.272 56 E C 0.783 177.237 176.600 -0.243 0.000 1.036 56 E CA -0.254 56.030 56.400 -0.193 0.000 0.864 56 E CB 0.885 30.492 29.700 -0.155 0.000 1.035 56 E HN 0.428 nan 8.360 nan 0.000 0.408 57 E N 4.509 124.653 120.200 -0.092 0.000 2.150 57 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 57 E C 1.424 177.970 176.600 -0.090 0.000 0.985 57 E CA 1.026 57.382 56.400 -0.073 0.000 0.814 57 E CB 0.046 29.744 29.700 -0.003 0.000 0.752 57 E HN 0.797 nan 8.360 nan 0.000 0.466 58 W N 0.498 121.679 121.300 -0.198 0.000 2.425 58 W HA -0.088 4.572 4.660 -0.000 0.000 0.277 58 W C 1.396 177.620 176.519 -0.492 0.000 1.231 58 W CA 0.506 57.620 57.345 -0.385 0.000 1.248 58 W CB -0.855 28.305 29.460 -0.501 0.000 1.117 58 W HN -0.108 nan 8.180 nan 0.000 0.568 59 V N 2.271 121.513 119.914 -1.120 0.000 2.323 59 V HA -0.299 3.821 4.120 -0.000 0.000 0.244 59 V C 2.788 178.699 176.094 -0.305 0.000 1.041 59 V CA 2.438 64.189 62.300 -0.914 0.000 1.025 59 V CB -1.022 30.230 31.823 -0.953 0.000 0.656 59 V HN 0.158 nan 8.190 nan 0.000 0.451 60 Q N -0.094 119.541 119.800 -0.274 0.000 2.084 60 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 60 Q C 2.346 178.306 176.000 -0.066 0.000 0.978 60 Q CA 1.363 57.074 55.803 -0.153 0.000 0.844 60 Q CB -0.252 28.407 28.738 -0.132 0.000 0.898 60 Q HN 0.565 nan 8.270 nan 0.000 0.426 61 K N 0.244 120.629 120.400 -0.025 0.000 2.026 61 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 61 K C 2.003 178.728 176.600 0.207 0.000 1.048 61 K CA 1.353 57.692 56.287 0.087 0.000 0.929 61 K CB -0.173 32.411 32.500 0.139 0.000 0.713 61 K HN 0.343 nan 8.250 nan 0.000 0.439 62 Y N 0.327 120.615 120.300 -0.020 0.000 2.224 62 Y HA -0.239 4.311 4.550 0.000 0.000 0.289 62 Y C 2.409 178.300 175.900 -0.014 0.000 1.146 62 Y CA 0.262 58.349 58.100 -0.022 0.000 1.182 62 Y CB 0.017 38.386 38.460 -0.152 0.000 0.983 62 Y HN 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