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 2x69_1_D DATA FIRST_RESID 4 DATA SEQUENCE AADTPTAccF SYTSRQIPQN FIADYFETSS 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 0.000 177.565 177.584 -0.031 0.000 1.274 4 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 4 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 5 A N 0.439 123.240 122.820 -0.031 0.000 2.407 5 A HA 0.431 4.751 4.320 0.000 0.000 0.257 5 A C 0.327 177.901 177.584 -0.017 0.000 1.131 5 A CA 0.540 52.563 52.037 -0.025 0.000 0.803 5 A CB -0.065 18.921 19.000 -0.025 0.000 1.083 5 A HN 0.740 nan 8.150 nan 0.000 0.512 6 D N 0.242 120.635 120.400 -0.012 0.000 2.801 6 D HA 0.272 4.912 4.640 0.000 0.000 0.232 6 D C 0.031 176.326 176.300 -0.008 0.000 1.128 6 D CA -0.032 53.962 54.000 -0.010 0.000 1.003 6 D CB -0.990 39.806 40.800 -0.006 0.000 1.110 6 D HN 0.221 nan 8.370 nan 0.000 0.477 7 T N 2.741 117.287 114.554 -0.013 0.000 2.923 7 T HA 0.064 4.414 4.350 0.000 0.000 0.304 7 T C -1.712 172.986 174.700 -0.003 0.000 1.044 7 T CA -0.720 61.373 62.100 -0.011 0.000 1.141 7 T CB 0.261 69.115 68.868 -0.023 0.000 1.023 7 T HN 0.323 nan 8.240 nan 0.000 0.533 8 P HA 0.196 nan 4.420 nan 0.000 0.272 8 P C -0.413 176.899 177.300 0.020 0.000 1.223 8 P CA -0.448 62.662 63.100 0.018 0.000 0.784 8 P CB 0.427 32.143 31.700 0.027 0.000 0.923 9 T N -1.034 113.536 114.554 0.026 0.000 2.829 9 T HA 0.586 4.936 4.350 0.000 0.000 0.282 9 T C 0.059 174.791 174.700 0.054 0.000 0.990 9 T CA -0.784 61.333 62.100 0.029 0.000 1.028 9 T CB 0.524 69.402 68.868 0.017 0.000 0.951 9 T HN 0.494 nan 8.240 nan 0.000 0.460 10 A N 3.119 125.991 122.820 0.086 0.000 2.492 10 A HA 0.530 4.850 4.320 0.000 0.000 0.254 10 A C 0.424 178.025 177.584 0.027 0.000 1.091 10 A CA -0.601 51.492 52.037 0.093 0.000 0.768 10 A CB -0.752 18.354 19.000 0.176 0.000 1.028 10 A HN 1.031 nan 8.150 nan 0.000 0.498 11 c N 1.524 120.103 118.600 -0.035 0.000 2.634 11 c HA 0.575 5.145 4.570 0.000 0.000 0.313 11 c C 0.225 174.124 174.090 -0.319 0.000 1.198 11 c CA -0.751 55.450 56.329 -0.213 0.000 1.605 11 c CB 0.970 43.282 42.510 -0.331 0.000 2.196 11 c HN 0.872 nan 8.230 nan 0.000 0.486 12 c N 1.761 120.105 118.600 -0.426 0.000 2.330 12 c HA 0.473 5.043 4.570 0.000 0.000 0.344 12 c C 0.674 174.345 174.090 -0.698 0.000 1.273 12 c CA -0.196 55.892 56.329 -0.402 0.000 1.879 12 c CB -0.666 41.688 42.510 -0.260 0.000 2.376 12 c HN 0.927 nan 8.230 nan 0.000 0.534 13 F N 1.396 121.223 119.950 -0.206 0.000 2.724 13 F HA 0.193 4.720 4.527 0.000 0.000 0.306 13 F C 1.370 176.974 175.800 -0.326 0.000 1.100 13 F CA 0.158 58.028 58.000 -0.216 0.000 1.255 13 F CB 0.148 39.079 39.000 -0.115 0.000 1.072 13 F HN 0.647 nan 8.300 nan 0.000 0.589 14 S N -1.658 113.854 115.700 -0.313 0.000 2.565 14 S HA 0.659 5.129 4.470 0.000 0.000 0.269 14 S C -1.511 172.815 174.600 -0.457 0.000 1.153 14 S CA -0.703 57.276 58.200 -0.368 0.000 0.835 14 S CB 1.547 64.696 63.200 -0.085 0.000 1.122 14 S HN -0.018 nan 8.310 nan 0.000 0.462 15 Y N 0.299 120.634 120.300 0.058 0.000 2.509 15 Y HA 0.675 5.225 4.550 0.000 0.000 0.341 15 Y C 1.199 177.158 175.900 0.098 0.000 1.038 15 Y CA -0.799 57.341 58.100 0.066 0.000 1.089 15 Y CB 1.441 39.933 38.460 0.052 0.000 1.241 15 Y HN 0.859 nan 8.280 nan 0.000 0.468 16 T N -0.294 114.444 114.554 0.306 0.000 2.791 16 T HA 0.015 4.365 4.350 0.000 0.000 0.323 16 T C 1.182 176.018 174.700 0.226 0.000 1.082 16 T CA 0.523 62.765 62.100 0.238 0.000 1.084 16 T CB 0.491 69.512 68.868 0.255 0.000 0.992 16 T HN 0.786 nan 8.240 nan 0.000 0.547 17 S N 0.981 116.767 115.700 0.143 0.000 2.502 17 S HA 0.189 4.659 4.470 0.000 0.000 0.228 17 S C 0.582 175.219 174.600 0.062 0.000 1.061 17 S CA -0.084 58.180 58.200 0.107 0.000 0.935 17 S CB 0.105 63.344 63.200 0.064 0.000 0.809 17 S HN 0.746 nan 8.310 nan 0.000 0.510 18 R N 2.213 122.714 120.500 0.000 0.000 2.589 18 R HA 0.421 4.761 4.340 0.000 0.000 0.293 18 R C -0.618 175.475 176.300 -0.344 0.000 0.963 18 R CA -0.756 55.264 56.100 -0.133 0.000 0.905 18 R CB 0.671 30.906 30.300 -0.108 0.000 1.144 18 R HN 0.276 nan 8.270 nan 0.000 0.459 19 Q N 2.977 122.348 119.800 -0.715 0.000 2.311 19 Q HA 0.199 4.539 4.340 0.000 0.000 0.272 19 Q C -0.592 174.870 176.000 -0.897 0.000 1.012 19 Q CA -0.224 54.641 55.803 -1.564 0.000 0.891 19 Q CB 0.617 28.070 28.738 -2.142 0.000 1.201 19 Q HN 0.596 nan 8.270 nan 0.000 0.391 20 I N 4.880 124.964 120.570 -0.810 0.000 2.533 20 I HA 0.125 4.296 4.170 0.000 0.000 0.284 20 I C -1.904 174.062 176.117 -0.251 0.000 1.109 20 I CA -2.241 58.888 61.300 -0.285 0.000 1.412 20 I CB 0.354 38.336 38.000 -0.031 0.000 1.396 20 I HN 0.571 nan 8.210 nan 0.000 0.543 21 P HA -0.103 nan 4.420 nan 0.000 0.258 21 P C 0.425 177.473 177.300 -0.420 0.000 1.172 21 P CA 0.272 63.043 63.100 -0.547 0.000 0.762 21 P CB 0.476 31.469 31.700 -1.178 0.000 0.764 22 Q N 5.160 124.798 119.800 -0.270 0.000 2.156 22 Q HA -0.306 4.034 4.340 0.000 0.000 0.211 22 Q C 1.424 177.222 176.000 -0.335 0.000 0.995 22 Q CA 2.223 57.687 55.803 -0.564 0.000 0.877 22 Q CB -0.360 27.898 28.738 -0.800 0.000 0.920 22 Q HN 0.461 nan 8.270 nan 0.000 0.416 23 N N -0.464 118.074 118.700 -0.271 0.000 2.627 23 N HA -0.136 4.604 4.740 0.000 0.000 0.196 23 N C 0.548 176.172 175.510 0.190 0.000 1.268 23 N CA 0.825 53.829 53.050 -0.078 0.000 0.904 23 N CB -0.437 38.017 38.487 -0.054 0.000 1.016 23 N HN 0.464 nan 8.380 nan 0.000 0.448 24 F N -0.100 119.820 119.950 -0.050 0.000 2.653 24 F HA 0.292 4.820 4.527 0.000 0.000 0.288 24 F C 0.693 176.500 175.800 0.011 0.000 1.121 24 F CA -0.872 57.121 58.000 -0.011 0.000 1.384 24 F CB 0.603 39.603 39.000 -0.000 0.000 1.115 24 F HN -0.085 nan 8.300 nan 0.000 0.599 25 I N 1.459 122.132 120.570 0.172 0.000 2.668 25 I HA -0.063 4.107 4.170 0.000 0.000 0.285 25 I C 1.062 177.265 176.117 0.142 0.000 1.168 25 I CA 0.412 61.799 61.300 0.145 0.000 1.424 25 I CB 0.530 38.561 38.000 0.052 0.000 1.377 25 I HN 0.060 nan 8.210 nan 0.000 0.560 26 A N 4.573 127.500 122.820 0.179 0.000 2.167 26 A HA 0.220 4.540 4.320 0.000 0.000 0.208 26 A C 0.555 178.249 177.584 0.184 0.000 1.198 26 A CA 0.436 52.564 52.037 0.151 0.000 0.863 26 A CB 0.401 19.477 19.000 0.127 0.000 0.904 26 A HN 0.742 nan 8.150 nan 0.000 0.484 27 D N -3.546 117.011 120.400 0.262 0.000 2.804 27 D HA 0.362 5.002 4.640 0.000 0.000 0.309 27 D C -1.860 174.693 176.300 0.422 0.000 1.311 27 D CA -0.084 54.098 54.000 0.304 0.000 0.765 27 D CB 0.803 41.730 40.800 0.211 0.000 1.293 27 D HN 0.254 nan 8.370 nan 0.000 0.434 28 Y N -0.392 120.016 120.300 0.179 0.000 2.624 28 Y HA 0.689 5.239 4.550 0.000 0.000 0.334 28 Y C -1.760 174.203 175.900 0.105 0.000 1.155 28 Y CA -1.088 57.029 58.100 0.029 0.000 1.046 28 Y CB 1.077 39.516 38.460 -0.034 0.000 1.316 28 Y HN 0.390 nan 8.280 nan 0.000 0.457 29 F N -0.282 119.401 119.950 -0.445 0.000 2.789 29 F HA 0.757 5.284 4.527 0.000 0.000 0.319 29 F C -1.525 174.135 175.800 -0.233 0.000 1.168 29 F CA -1.271 56.339 58.000 -0.651 0.000 0.934 29 F CB 1.766 40.508 39.000 -0.430 0.000 1.375 29 F HN 0.648 nan 8.300 nan 0.000 0.480 30 E N 1.090 121.400 120.200 0.184 0.000 2.179 30 E HA 0.481 4.831 4.350 0.000 0.000 0.275 30 E C -0.744 175.969 176.600 0.188 0.000 0.945 30 E CA -0.694 55.779 56.400 0.121 0.000 0.792 30 E CB 1.719 31.496 29.700 0.128 0.000 1.125 30 E HN 0.825 nan 8.360 nan 0.000 0.397 31 T N 1.543 116.142 114.554 0.075 0.000 2.899 31 T HA 0.186 4.536 4.350 0.000 0.000 0.295 31 T C 0.565 175.297 174.700 0.054 0.000 1.033 31 T CA -0.707 61.444 62.100 0.086 0.000 1.084 31 T CB 1.363 70.228 68.868 -0.005 0.000 0.979 31 T HN 0.413 nan 8.240 nan 0.000 0.532 32 S N 1.113 116.839 115.700 0.044 0.000 2.558 32 S HA 0.045 4.515 4.470 0.000 0.000 0.287 32 S C 1.717 176.317 174.600 0.000 0.000 1.321 32 S CA -0.123 58.086 58.200 0.015 0.000 1.048 32 S CB -0.049 63.155 63.200 0.007 0.000 0.844 32 S HN 1.044 nan 8.310 nan 0.000 0.512 33 S N 3.403 119.103 115.700 -0.000 0.000 2.442 33 S HA -0.140 4.330 4.470 0.000 0.000 0.236 33 S C 1.583 176.181 174.600 -0.005 0.000 1.007 33 S CA 1.018 59.217 58.200 -0.003 0.000 0.965 33 S CB -0.457 62.742 63.200 -0.002 0.000 0.773 33 S HN 0.853 nan 8.310 nan 0.000 0.504 34 Q N 0.061 119.859 119.800 -0.003 0.000 2.291 34 Q HA 0.041 4.381 4.340 0.000 0.000 0.205 34 Q C 0.319 176.318 176.000 -0.002 0.000 0.970 34 Q CA 0.522 56.325 55.803 0.001 0.000 0.876 34 Q CB -0.330 28.411 28.738 0.004 0.000 0.935 34 Q HN 0.596 nan 8.270 nan 0.000 0.455 35 c N -0.006 118.580 118.600 -0.022 0.000 2.644 35 c HA 0.078 4.648 4.570 0.000 0.000 0.417 35 c C 2.110 176.171 174.090 -0.048 0.000 1.304 35 c CA -0.469 55.826 56.329 -0.056 0.000 2.035 35 c CB 0.795 43.229 42.510 -0.128 0.000 2.673 35 c HN 0.479 nan 8.230 nan 0.000 0.602 36 S N 1.270 116.953 115.700 -0.029 0.000 2.451 36 S HA -0.190 4.280 4.470 0.000 0.000 0.272 36 S C 0.778 175.365 174.600 -0.021 0.000 1.136 36 S CA 1.787 59.988 58.200 0.002 0.000 1.209 36 S CB -0.131 63.105 63.200 0.061 0.000 1.130 36 S HN 0.784 nan 8.310 nan 0.000 0.440 37 K N 0.822 121.174 120.400 -0.081 0.000 2.371 37 K HA 0.436 4.756 4.320 0.000 0.000 0.251 37 K C -2.931 173.660 176.600 -0.016 0.000 0.934 37 K CA -2.156 54.117 56.287 -0.024 0.000 0.798 37 K CB 1.222 33.712 32.500 -0.017 0.000 1.204 37 K HN 0.121 nan 8.250 nan 0.000 0.427 38 P HA 0.240 nan 4.420 nan 0.000 0.272 38 P C -0.230 177.105 177.300 0.059 0.000 1.223 38 P CA -0.085 63.022 63.100 0.012 0.000 0.784 38 P CB 0.805 32.498 31.700 -0.012 0.000 0.923 39 G N -0.552 108.255 108.800 0.013 0.000 2.632 39 G HA2 0.481 4.441 3.960 0.000 0.000 0.292 39 G HA3 0.481 4.441 3.960 0.000 0.000 0.292 39 G C -1.967 172.886 174.900 -0.078 0.000 1.465 39 G CA -0.468 44.653 45.100 0.034 0.000 0.824 39 G HN 0.375 nan 8.290 nan 0.000 0.509 40 V N 0.889 120.708 119.914 -0.158 0.000 2.555 40 V HA 0.558 4.678 4.120 0.000 0.000 0.302 40 V C -0.334 175.504 176.094 -0.427 0.000 1.038 40 V CA -0.622 61.488 62.300 -0.317 0.000 0.887 40 V CB 1.687 33.222 31.823 -0.480 0.000 0.991 40 V HN 0.628 nan 8.190 nan 0.000 0.434 41 I N 4.839 125.061 120.570 -0.580 0.000 2.330 41 I HA 0.424 4.594 4.170 0.000 0.000 0.289 41 I C -0.573 175.238 176.117 -0.512 0.000 1.001 41 I CA -0.072 60.900 61.300 -0.546 0.000 1.193 41 I CB 0.975 38.518 38.000 -0.761 0.000 1.345 41 I HN 0.391 nan 8.210 nan 0.000 0.461 42 F N 6.298 126.227 119.950 -0.035 0.000 2.382 42 F HA 0.455 4.983 4.527 0.000 0.000 0.331 42 F C -0.001 175.830 175.800 0.053 0.000 1.121 42 F CA -0.528 57.518 58.000 0.078 0.000 1.183 42 F CB 0.948 40.063 39.000 0.191 0.000 1.207 42 F HN 0.231 nan 8.300 nan 0.000 0.555 43 L N 2.155 123.563 121.223 0.309 0.000 2.356 43 L HA 0.557 4.897 4.340 0.000 0.000 0.277 43 L C -0.059 176.941 176.870 0.217 0.000 0.996 43 L CA -0.199 54.766 54.840 0.208 0.000 0.822 43 L CB 1.466 43.630 42.059 0.174 0.000 1.256 43 L HN 0.744 nan 8.230 nan 0.000 0.413 44 T N 0.403 115.058 114.554 0.168 0.000 2.912 44 T HA 0.367 4.717 4.350 0.000 0.000 0.280 44 T C 1.004 175.760 174.700 0.093 0.000 0.989 44 T CA -0.606 61.582 62.100 0.146 0.000 0.995 44 T CB 1.238 70.174 68.868 0.113 0.000 1.077 44 T HN 0.584 nan 8.240 nan 0.000 0.531 45 K N -0.253 120.189 120.400 0.070 0.000 2.286 45 K HA 0.001 4.321 4.320 0.000 0.000 0.203 45 K C 2.207 178.811 176.600 0.007 0.000 1.045 45 K CA 1.083 57.393 56.287 0.037 0.000 0.935 45 K CB -0.004 32.510 32.500 0.024 0.000 0.737 45 K HN 0.378 nan 8.250 nan 0.000 0.460 46 R N -1.295 119.196 120.500 -0.015 0.000 2.290 46 R HA 0.198 4.539 4.340 0.000 0.000 0.197 46 R C 0.323 176.629 176.300 0.009 0.000 0.913 46 R CA 0.295 56.383 56.100 -0.020 0.000 1.040 46 R CB 0.665 30.934 30.300 -0.052 0.000 0.992 46 R HN 0.009 nan 8.270 nan 0.000 0.500 47 S N 0.424 116.144 115.700 0.033 0.000 2.742 47 S HA -0.111 4.359 4.470 0.000 0.000 0.267 47 S C -0.120 174.515 174.600 0.058 0.000 1.372 47 S CA 0.353 58.585 58.200 0.053 0.000 1.072 47 S CB -0.783 62.443 63.200 0.044 0.000 1.330 47 S HN 0.547 nan 8.310 nan 0.000 0.701 48 R N 1.384 121.917 120.500 0.056 0.000 2.491 48 R HA 0.504 4.844 4.340 0.000 0.000 0.283 48 R C -0.100 176.254 176.300 0.089 0.000 1.072 48 R CA -0.345 55.793 56.100 0.064 0.000 1.048 48 R CB 0.436 30.769 30.300 0.054 0.000 0.983 48 R HN 0.340 nan 8.270 nan 0.000 0.450 49 Q N 1.531 121.379 119.800 0.079 0.000 2.235 49 Q HA 0.403 4.743 4.340 0.000 0.000 0.250 49 Q C -0.892 175.159 176.000 0.085 0.000 0.909 49 Q CA -0.772 55.074 55.803 0.071 0.000 0.910 49 Q CB 2.249 31.015 28.738 0.047 0.000 1.223 49 Q HN 0.414 nan 8.270 nan 0.000 0.432 50 V N 1.805 121.784 119.914 0.108 0.000 2.567 50 V HA 0.168 4.288 4.120 0.000 0.000 0.298 50 V C -0.404 175.778 176.094 0.147 0.000 1.047 50 V CA -0.963 61.430 62.300 0.157 0.000 0.880 50 V CB 1.633 33.605 31.823 0.249 0.000 1.009 50 V HN 0.936 nan 8.190 nan 0.000 0.429 51 c N 4.179 122.843 118.600 0.107 0.000 2.637 51 c HA 0.739 5.309 4.570 0.000 0.000 0.418 51 c C 0.882 175.120 174.090 0.248 0.000 1.319 51 c CA 0.182 56.574 56.329 0.104 0.000 1.949 51 c CB -0.111 42.425 42.510 0.043 0.000 2.639 51 c HN 1.062 nan 8.230 nan 0.000 0.594 52 A N 2.683 125.647 122.820 0.239 0.000 2.486 52 A HA 0.569 4.889 4.320 0.000 0.000 0.300 52 A C -0.979 176.564 177.584 -0.068 0.000 1.048 52 A CA -0.379 51.772 52.037 0.190 0.000 0.696 52 A CB 0.917 20.041 19.000 0.206 0.000 1.278 52 A HN 0.786 nan 8.150 nan 0.000 0.405 53 D N 3.067 123.231 120.400 -0.395 0.000 2.343 53 D HA 0.294 4.934 4.640 0.000 0.000 0.255 53 D C -1.493 174.470 176.300 -0.561 0.000 1.187 53 D CA -1.646 51.788 54.000 -0.942 0.000 0.875 53 D CB 1.368 41.602 40.800 -0.945 0.000 1.136 53 D HN 0.194 nan 8.370 nan 0.000 0.469 54 P HA 0.006 nan 4.420 nan 0.000 0.236 54 P C 1.090 178.224 177.300 -0.277 0.000 1.177 54 P CA 0.185 63.092 63.100 -0.321 0.000 0.773 54 P CB 0.466 32.033 31.700 -0.221 0.000 0.878 55 S N -0.089 115.443 115.700 -0.280 0.000 2.383 55 S HA -0.091 4.380 4.470 0.000 0.000 0.227 55 S C 0.908 175.378 174.600 -0.218 0.000 1.026 55 S CA 0.649 58.723 58.200 -0.211 0.000 0.981 55 S CB -0.643 62.452 63.200 -0.176 0.000 0.818 55 S HN 0.315 nan 8.310 nan 0.000 0.472 56 E N 1.034 121.058 120.200 -0.293 0.000 2.442 56 E HA -0.060 4.290 4.350 0.000 0.000 0.262 56 E C 1.164 177.566 176.600 -0.330 0.000 1.004 56 E CA 0.073 56.300 56.400 -0.287 0.000 0.928 56 E CB 0.518 29.985 29.700 -0.389 0.000 0.937 56 E HN 0.533 nan 8.360 nan 0.000 0.446 57 E N 5.402 125.498 120.200 -0.173 0.000 2.230 57 E HA -0.137 4.214 4.350 0.000 0.000 0.192 57 E C 1.475 178.002 176.600 -0.121 0.000 0.987 57 E CA 0.403 56.728 56.400 -0.125 0.000 0.841 57 E CB -0.222 29.456 29.700 -0.036 0.000 0.783 57 E HN 0.819 nan 8.360 nan 0.000 0.481 58 W N 2.448 123.664 121.300 -0.140 0.000 2.374 58 W HA -0.163 4.497 4.660 0.000 0.000 0.288 58 W C 1.765 178.091 176.519 -0.323 0.000 1.218 58 W CA 1.255 58.447 57.345 -0.256 0.000 1.245 58 W CB -0.836 28.386 29.460 -0.397 0.000 1.126 58 W HN 0.099 nan 8.180 nan 0.000 0.545 59 V N 1.712 120.954 119.914 -1.120 0.000 2.379 59 V HA -0.260 3.860 4.120 0.000 0.000 0.245 59 V C 2.528 178.487 176.094 -0.226 0.000 1.044 59 V CA 2.380 64.226 62.300 -0.756 0.000 1.036 59 V CB -0.751 30.596 31.823 -0.793 0.000 0.664 59 V HN 0.230 nan 8.190 nan 0.000 0.453 60 Q N 0.088 119.748 119.800 -0.234 0.000 2.061 60 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 60 Q C 2.443 178.422 176.000 -0.035 0.000 0.984 60 Q CA 2.086 57.815 55.803 -0.125 0.000 0.846 60 Q CB -0.384 28.286 28.738 -0.114 0.000 0.902 60 Q HN 0.485 nan 8.270 nan 0.000 0.421 61 K N 0.601 121.015 120.400 0.022 0.000 2.020 61 K HA -0.174 4.147 4.320 0.000 0.000 0.212 61 K C 1.840 178.555 176.600 0.191 0.000 1.050 61 K CA 1.714 58.072 56.287 0.119 0.000 0.929 61 K CB -0.645 31.974 32.500 0.199 0.000 0.714 61 K HN 0.412 nan 8.250 nan 0.000 0.443 62 Y N 0.052 120.355 120.300 0.005 0.000 2.224 62 Y HA -0.210 4.340 4.550 0.000 0.000 0.289 62 Y C 2.355 178.262 175.900 0.012 0.000 1.146 62 Y CA 0.570 58.682 58.100 0.019 0.000 1.182 62 Y CB 0.100 38.544 38.460 -0.026 0.000 0.983 62 Y HN -0.171 nan 8.280 nan 0.000 0.524 63 V N -0.684 119.292 119.914 0.103 0.000 2.233 63 V HA -0.371 3.749 4.120 0.000 0.000 0.247 63 V C 2.481 178.455 176.094 -0.199 0.000 1.050 63 V CA 2.092 64.215 62.300 -0.296 0.000 1.010 63 V CB -1.053 30.494 31.823 -0.460 0.000 0.637 63 V HN 0.466 nan 8.190 nan 0.000 0.444 64 S N 0.226 115.869 115.700 -0.095 0.000 2.380 64 S HA -0.330 4.140 4.470 0.000 0.000 0.229 64 S C 1.739 176.333 174.600 -0.011 0.000 1.050 64 S CA 2.455 60.632 58.200 -0.038 0.000 1.100 64 S CB -0.679 62.512 63.200 -0.016 0.000 0.984 64 S HN 0.694 nan 8.310 nan 0.000 0.434 65 D N 1.095 121.494 120.400 -0.001 0.000 2.178 65 D HA -0.018 4.622 4.640 0.000 0.000 0.201 65 D C 2.000 178.305 176.300 0.008 0.000 0.980 65 D CA 0.841 54.838 54.000 -0.006 0.000 0.842 65 D CB -0.440 40.339 40.800 -0.036 0.000 0.948 65 D HN 0.424 nan 8.370 nan 0.000 0.472 66 L N 0.808 122.045 121.223 0.024 0.000 2.005 66 L HA -0.141 4.199 4.340 0.000 0.000 0.207 66 L C 2.497 179.426 176.870 0.099 0.000 1.072 66 L CA 1.072 55.961 54.840 0.082 0.000 0.744 66 L CB -0.257 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