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 1s1q_1_D DATA FIRST_RESID 2 DATA SEQUENCE QIFVKTLTGK TITLEVEPSD TIENVKAKIQ DKEGIPPDQQ RLIFAGKQLE DATA SEQUENCE DGRTLSDYNI QKESTLHLVL RLRGG 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.000 2 Q C 0.000 175.782 176.000 -0.363 0.000 0.000 2 Q CA 0.000 55.646 55.803 -0.261 0.000 0.000 2 Q CB 0.000 28.573 28.738 -0.275 0.000 0.000 3 I N -1.110 119.207 120.570 -0.422 0.000 3.108 3 I HA 0.781 4.951 4.170 0.000 0.000 0.312 3 I C -1.333 174.399 176.117 -0.643 0.000 1.095 3 I CA -1.114 59.915 61.300 -0.452 0.000 1.000 3 I CB 1.768 39.649 38.000 -0.197 0.000 1.229 3 I HN 0.422 nan 8.210 nan 0.000 0.454 4 F N 1.657 121.590 119.950 -0.028 0.000 2.538 4 F HA 0.760 5.287 4.527 0.000 0.000 0.325 4 F C -0.325 175.436 175.800 -0.065 0.000 1.066 4 F CA -0.981 56.995 58.000 -0.041 0.000 0.946 4 F CB 2.160 41.137 39.000 -0.039 0.000 1.199 4 F HN 0.107 nan 8.300 nan 0.000 0.473 5 V N 2.573 122.555 119.914 0.115 0.000 2.577 5 V HA 0.428 4.548 4.120 0.000 0.000 0.303 5 V C -0.548 175.528 176.094 -0.029 0.000 1.042 5 V CA -1.053 61.251 62.300 0.007 0.000 0.872 5 V CB 1.904 33.727 31.823 0.001 0.000 0.998 5 V HN 0.603 nan 8.190 nan 0.000 0.423 6 K N 2.567 122.882 120.400 -0.142 0.000 2.270 6 K HA 0.675 4.995 4.320 0.000 0.000 0.255 6 K C -0.098 176.465 176.600 -0.063 0.000 0.936 6 K CA -0.408 55.795 56.287 -0.140 0.000 0.809 6 K CB 2.502 34.825 32.500 -0.294 0.000 1.131 6 K HN 0.905 nan 8.250 nan 0.000 0.427 7 T N -0.764 113.789 114.554 -0.002 0.000 2.897 7 T HA 0.318 4.668 4.350 0.000 0.000 0.278 7 T C 1.783 176.518 174.700 0.058 0.000 0.981 7 T CA -0.872 61.250 62.100 0.038 0.000 0.973 7 T CB 0.754 69.637 68.868 0.026 0.000 1.092 7 T HN 0.436 nan 8.240 nan 0.000 0.543 8 L N 0.670 121.932 121.223 0.065 0.000 1.989 8 L HA 0.008 4.348 4.340 0.000 0.000 0.211 8 L C 1.752 178.643 176.870 0.036 0.000 1.071 8 L CA 1.560 56.435 54.840 0.057 0.000 0.749 8 L CB -0.795 41.288 42.059 0.039 0.000 0.890 8 L HN 0.953 nan 8.230 nan 0.000 0.431 9 T N -2.077 112.492 114.554 0.025 0.000 2.925 9 T HA 0.657 5.007 4.350 0.000 0.000 0.285 9 T C 0.030 174.738 174.700 0.013 0.000 1.021 9 T CA -0.079 62.030 62.100 0.016 0.000 1.042 9 T CB 2.123 70.998 68.868 0.011 0.000 1.037 9 T HN 0.499 nan 8.240 nan 0.000 0.481 10 G N 1.017 109.822 108.800 0.007 0.000 2.462 10 G HA2 0.110 4.070 3.960 0.000 0.000 0.685 10 G HA3 0.110 4.070 3.960 0.000 0.000 0.685 10 G C -1.002 173.899 174.900 0.001 0.000 1.295 10 G CA -0.966 44.137 45.100 0.005 0.000 0.941 10 G HN 0.862 nan 8.290 nan 0.000 0.554 11 K N 0.137 120.538 120.400 0.002 0.000 2.355 11 K HA 0.576 4.896 4.320 0.000 0.000 0.270 11 K C 0.830 177.433 176.600 0.004 0.000 1.003 11 K CA 0.393 56.681 56.287 0.001 0.000 0.957 11 K CB 0.407 32.911 32.500 0.006 0.000 0.939 11 K HN 0.585 nan 8.250 nan 0.000 0.482 12 T N 3.581 118.136 114.554 0.002 0.000 2.851 12 T HA 0.280 4.630 4.350 0.000 0.000 0.298 12 T C 0.408 175.148 174.700 0.067 0.000 0.977 12 T CA -0.309 61.803 62.100 0.019 0.000 1.126 12 T CB 0.125 68.981 68.868 -0.018 0.000 0.916 12 T HN 0.308 nan 8.240 nan 0.000 0.529 13 I N 2.751 123.367 120.570 0.077 0.000 2.428 13 I HA 0.225 4.395 4.170 0.000 0.000 0.289 13 I C 0.680 176.873 176.117 0.127 0.000 1.019 13 I CA -0.330 61.014 61.300 0.074 0.000 1.351 13 I CB 1.125 39.146 38.000 0.036 0.000 1.412 13 I HN 0.485 nan 8.210 nan 0.000 0.513 14 T N 7.218 121.821 114.554 0.082 0.000 2.770 14 T HA 0.588 4.938 4.350 0.000 0.000 0.283 14 T C -0.219 174.436 174.700 -0.075 0.000 0.988 14 T CA -0.476 61.622 62.100 -0.004 0.000 0.957 14 T CB 0.718 69.606 68.868 0.033 0.000 0.930 14 T HN 0.260 nan 8.240 nan 0.000 0.443 15 L N 2.401 123.538 121.223 -0.144 0.000 2.330 15 L HA 0.612 4.952 4.340 0.000 0.000 0.271 15 L C 0.177 176.965 176.870 -0.137 0.000 1.013 15 L CA -1.189 53.584 54.840 -0.112 0.000 0.816 15 L CB 1.384 43.388 42.059 -0.092 0.000 1.287 15 L HN 0.371 nan 8.230 nan 0.000 0.435 16 E N 2.417 122.561 120.200 -0.094 0.000 2.133 16 E HA 0.525 4.875 4.350 0.000 0.000 0.274 16 E C -0.765 175.791 176.600 -0.073 0.000 0.930 16 E CA -0.219 56.130 56.400 -0.086 0.000 0.770 16 E CB 2.272 31.935 29.700 -0.062 0.000 1.104 16 E HN 0.420 nan 8.360 nan 0.000 0.403 17 V N -0.293 119.575 119.914 -0.077 0.000 3.182 17 V HA 0.674 4.794 4.120 0.000 0.000 0.308 17 V C -0.694 175.367 176.094 -0.055 0.000 1.240 17 V CA -0.936 61.326 62.300 -0.064 0.000 1.063 17 V CB 2.782 34.561 31.823 -0.073 0.000 1.076 17 V HN 0.376 nan 8.190 nan 0.000 0.446 18 E N 0.602 120.775 120.200 -0.045 0.000 2.343 18 E HA 0.482 4.832 4.350 0.000 0.000 0.270 18 E C -2.430 174.148 176.600 -0.037 0.000 0.895 18 E CA -1.937 54.440 56.400 -0.038 0.000 0.767 18 E CB 2.140 31.822 29.700 -0.030 0.000 1.248 18 E HN 0.481 nan 8.360 nan 0.000 0.440 19 P HA -0.198 nan 4.420 nan 0.000 0.217 19 P C 1.111 178.395 177.300 -0.027 0.000 1.148 19 P CA 1.658 64.739 63.100 -0.031 0.000 0.834 19 P CB 0.213 31.897 31.700 -0.027 0.000 0.783 20 S N -2.608 113.078 115.700 -0.024 0.000 2.522 20 S HA -0.024 4.446 4.470 0.000 0.000 0.227 20 S C 0.673 175.262 174.600 -0.018 0.000 0.986 20 S CA 0.084 58.271 58.200 -0.022 0.000 0.929 20 S CB -0.883 62.305 63.200 -0.020 0.000 0.769 20 S HN 0.081 nan 8.310 nan 0.000 0.529 21 D N 3.888 124.277 120.400 -0.019 0.000 2.488 21 D HA 0.143 4.783 4.640 0.000 0.000 0.238 21 D C 0.823 177.120 176.300 -0.005 0.000 1.138 21 D CA 0.623 54.614 54.000 -0.015 0.000 0.873 21 D CB 0.968 41.755 40.800 -0.021 0.000 1.183 21 D HN 0.496 nan 8.370 nan 0.000 0.458 22 T N -0.643 113.911 114.554 0.001 0.000 2.813 22 T HA 0.100 4.450 4.350 0.000 0.000 0.297 22 T C 1.779 176.494 174.700 0.024 0.000 1.036 22 T CA -0.873 61.236 62.100 0.015 0.000 1.044 22 T CB 0.737 69.613 68.868 0.013 0.000 0.993 22 T HN 0.123 nan 8.240 nan 0.000 0.535 23 I N 0.487 121.088 120.570 0.051 0.000 2.286 23 I HA -0.076 4.094 4.170 0.000 0.000 0.248 23 I C 2.542 178.674 176.117 0.024 0.000 1.115 23 I CA 1.416 62.744 61.300 0.046 0.000 1.392 23 I CB -1.575 36.474 38.000 0.082 0.000 1.065 23 I HN 0.828 nan 8.210 nan 0.000 0.418 24 E N 1.569 121.784 120.200 0.024 0.000 2.110 24 E HA -0.202 4.148 4.350 0.000 0.000 0.193 24 E C 1.899 178.503 176.600 0.006 0.000 0.988 24 E CA 1.378 57.787 56.400 0.014 0.000 0.804 24 E CB -0.141 29.567 29.700 0.014 0.000 0.745 24 E HN 0.340 nan 8.360 nan 0.000 0.458 25 N N -0.327 118.375 118.700 0.003 0.000 2.166 25 N HA -0.120 4.620 4.740 0.000 0.000 0.186 25 N C 1.765 177.269 175.510 -0.009 0.000 1.019 25 N CA 1.361 54.408 53.050 -0.004 0.000 0.856 25 N CB -0.278 38.205 38.487 -0.007 0.000 0.993 25 N HN 0.101 nan 8.380 nan 0.000 0.426 26 V N 1.501 121.409 119.914 -0.009 0.000 2.358 26 V HA -0.178 3.942 4.120 0.000 0.000 0.246 26 V C 2.113 178.199 176.094 -0.012 0.000 1.047 26 V CA 1.437 63.727 62.300 -0.017 0.000 1.035 26 V CB -0.327 31.482 31.823 -0.022 0.000 0.658 26 V HN 0.307 nan 8.190 nan 0.000 0.452 27 K N 0.351 120.748 120.400 -0.004 0.000 2.097 27 K HA -0.069 4.251 4.320 0.000 0.000 0.205 27 K C 2.298 178.897 176.600 -0.002 0.000 1.050 27 K CA 1.337 57.624 56.287 -0.001 0.000 0.938 27 K CB -0.371 32.131 32.500 0.004 0.000 0.718 27 K HN 0.469 nan 8.250 nan 0.000 0.442 28 A N 1.886 124.705 122.820 -0.003 0.000 1.933 28 A HA -0.187 4.133 4.320 0.000 0.000 0.218 28 A C 1.845 179.424 177.584 -0.007 0.000 1.175 28 A CA 1.472 53.507 52.037 -0.004 0.000 0.628 28 A CB -0.238 18.759 19.000 -0.004 0.000 0.814 28 A HN 0.185 nan 8.150 nan 0.000 0.444 29 K N -0.527 119.866 120.400 -0.011 0.000 2.148 29 K HA 0.040 4.360 4.320 0.000 0.000 0.204 29 K C 1.651 178.244 176.600 -0.012 0.000 1.050 29 K CA 1.228 57.506 56.287 -0.015 0.000 0.942 29 K CB -0.255 32.231 32.500 -0.023 0.000 0.724 29 K HN 0.532 nan 8.250 nan 0.000 0.446 30 I N 0.975 121.540 120.570 -0.009 0.000 2.286 30 I HA -0.277 3.893 4.170 0.000 0.000 0.245 30 I C 2.749 178.864 176.117 -0.002 0.000 1.104 30 I CA 1.076 62.372 61.300 -0.005 0.000 1.397 30 I CB -0.157 37.841 38.000 -0.003 0.000 1.072 30 I HN 0.248 nan 8.210 nan 0.000 0.417 31 Q N 0.924 120.723 119.800 -0.002 0.000 2.112 31 Q HA -0.277 4.063 4.340 0.000 0.000 0.206 31 Q C 1.549 177.548 176.000 -0.002 0.000 0.987 31 Q CA 2.074 57.877 55.803 -0.001 0.000 0.858 31 Q CB 0.026 28.764 28.738 -0.000 0.000 0.905 31 Q HN 0.458 nan 8.270 nan 0.000 0.420 32 D N -0.089 120.309 120.400 -0.004 0.000 2.178 32 D HA -0.112 4.528 4.640 0.000 0.000 0.202 32 D C 1.682 177.980 176.300 -0.003 0.000 0.974 32 D CA 0.845 54.842 54.000 -0.004 0.000 0.841 32 D CB 0.044 40.840 40.800 -0.006 0.000 0.953 32 D HN 0.175 nan 8.370 nan 0.000 0.478 33 K N 0.337 120.735 120.400 -0.003 0.000 2.167 33 K HA 0.002 4.323 4.320 0.000 0.000 0.203 33 K C 1.446 178.047 176.600 0.002 0.000 1.052 33 K CA 0.809 57.095 56.287 -0.001 0.000 0.956 33 K CB 0.414 32.913 32.500 -0.001 0.000 0.735 33 K HN 0.178 nan 8.250 nan 0.000 0.451 34 E N -1.846 118.355 120.200 0.002 0.000 2.500 34 E HA 0.113 4.463 4.350 0.000 0.000 0.217 34 E C 0.981 177.583 176.600 0.003 0.000 0.848 34 E CA 0.713 57.115 56.400 0.003 0.000 1.217 34 E CB 1.326 31.028 29.700 0.005 0.000 1.217 34 E HN 0.319 nan 8.360 nan 0.000 0.573 35 G N 1.978 110.779 108.800 0.002 0.000 2.213 35 G HA2 -0.265 3.695 3.960 0.000 0.000 0.236 35 G HA3 -0.265 3.695 3.960 0.000 0.000 0.236 35 G C 0.408 175.310 174.900 0.003 0.000 0.991 35 G CA 0.177 45.278 45.100 0.002 0.000 0.629 35 G HN 0.208 nan 8.290 nan 0.000 0.517 36 I N 3.293 123.865 120.570 0.004 0.000 2.598 36 I HA 0.244 4.414 4.170 0.000 0.000 0.284 36 I C -1.738 174.382 176.117 0.004 0.000 1.140 36 I CA -1.639 59.664 61.300 0.005 0.000 1.420 36 I CB 0.778 38.782 38.000 0.006 0.000 1.387 36 I HN -0.069 nan 8.210 nan 0.000 0.553 37 P HA 0.100 nan 4.420 nan 0.000 0.271 37 P C -2.067 175.237 177.300 0.006 0.000 1.216 37 P CA -1.195 61.908 63.100 0.005 0.000 0.771 37 P CB 0.216 31.919 31.700 0.005 0.000 0.864 38 P HA -0.236 nan 4.420 nan 0.000 0.217 38 P C 0.878 178.183 177.300 0.009 0.000 1.151 38 P CA 1.663 64.768 63.100 0.007 0.000 0.849 38 P CB -0.247 31.457 31.700 0.006 0.000 0.787 39 D N -1.198 119.207 120.400 0.008 0.000 2.371 39 D HA -0.148 4.492 4.640 0.000 0.000 0.221 39 D C 1.445 177.751 176.300 0.009 0.000 0.986 39 D CA 0.898 54.904 54.000 0.009 0.000 0.899 39 D CB -1.009 39.796 40.800 0.008 0.000 0.902 39 D HN 0.265 nan 8.370 nan 0.000 0.530 40 Q N -0.658 119.147 119.800 0.009 0.000 2.319 40 Q HA 0.156 4.496 4.340 0.000 0.000 0.202 40 Q C -0.028 175.978 176.000 0.011 0.000 0.896 40 Q CA -0.019 55.790 55.803 0.009 0.000 0.942 40 Q CB 0.553 29.296 28.738 0.008 0.000 1.083 40 Q HN 0.384 nan 8.270 nan 0.000 0.510 41 Q N 0.670 120.477 119.800 0.012 0.000 2.293 41 Q HA 0.438 4.778 4.340 0.000 0.000 0.261 41 Q C -0.831 175.179 176.000 0.016 0.000 0.960 41 Q CA -0.305 55.506 55.803 0.014 0.000 0.882 41 Q CB 1.740 30.485 28.738 0.011 0.000 1.275 41 Q HN 0.002 nan 8.270 nan 0.000 0.445 42 R N 2.321 122.832 120.500 0.019 0.000 2.437 42 R HA 0.529 4.870 4.340 0.000 0.000 0.310 42 R C -0.932 175.384 176.300 0.026 0.000 0.955 42 R CA -0.484 55.628 56.100 0.020 0.000 0.851 42 R CB 1.301 31.614 30.300 0.021 0.000 1.161 42 R HN 0.417 nan 8.270 nan 0.000 0.446 43 L N 4.723 125.958 121.223 0.020 0.000 2.329 43 L HA 0.614 4.954 4.340 0.000 0.000 0.279 43 L C -0.514 176.371 176.870 0.026 0.000 1.014 43 L CA -0.718 54.138 54.840 0.026 0.000 0.814 43 L CB 1.609 43.670 42.059 0.004 0.000 1.257 43 L HN 0.488 nan 8.230 nan 0.000 0.424 44 I N 2.721 123.339 120.570 0.079 0.000 2.647 44 I HA 0.469 4.639 4.170 0.000 0.000 0.295 44 I C -1.347 174.885 176.117 0.192 0.000 1.078 44 I CA -0.540 60.810 61.300 0.083 0.000 1.048 44 I CB 2.572 40.610 38.000 0.063 0.000 1.239 44 I HN 0.366 nan 8.210 nan 0.000 0.421 45 F N 5.457 125.377 119.950 -0.050 0.000 2.630 45 F HA 0.616 5.143 4.527 0.000 0.000 0.325 45 F C 0.363 176.142 175.800 -0.035 0.000 1.184 45 F CA -0.528 57.459 58.000 -0.021 0.000 1.011 45 F CB 1.660 40.616 39.000 -0.073 0.000 1.268 45 F HN 0.660 nan 8.300 nan 0.000 0.480 46 A N 3.935 126.376 122.820 -0.631 0.000 2.640 46 A HA 0.173 4.493 4.320 0.000 0.000 0.300 46 A C 1.688 179.115 177.584 -0.260 0.000 1.499 46 A CA 1.653 53.349 52.037 -0.569 0.000 0.759 46 A CB -2.124 16.324 19.000 -0.921 0.000 1.048 46 A HN 2.794 nan 8.150 nan 0.000 0.450 47 G N -2.155 106.543 108.800 -0.170 0.000 2.175 47 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 47 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 47 G C 0.058 174.930 174.900 -0.048 0.000 0.982 47 G CA 0.897 45.940 45.100 -0.096 0.000 0.641 47 G HN 1.099 nan 8.290 nan 0.000 0.527 48 K N 0.351 120.731 120.400 -0.033 0.000 2.270 48 K HA 0.435 4.755 4.320 0.000 0.000 0.255 48 K C -0.043 176.542 176.600 -0.024 0.000 0.936 48 K CA -0.615 55.668 56.287 -0.006 0.000 0.809 48 K CB 1.641 34.152 32.500 0.018 0.000 1.131 48 K HN 0.234 nan 8.250 nan 0.000 0.427 49 Q N 4.177 123.969 119.800 -0.012 0.000 2.295 49 Q HA 0.191 4.531 4.340 0.000 0.000 0.259 49 Q C -0.746 175.228 176.000 -0.043 0.000 0.976 49 Q CA -0.358 55.435 55.803 -0.017 0.000 0.923 49 Q CB 0.508 29.249 28.738 0.006 0.000 1.185 49 Q HN 0.461 nan 8.270 nan 0.000 0.410 50 L N 3.388 124.545 121.223 -0.110 0.000 2.397 50 L HA 0.269 4.609 4.340 0.000 0.000 0.271 50 L C 0.172 177.061 176.870 0.033 0.000 1.148 50 L CA -0.110 54.622 54.840 -0.180 0.000 0.825 50 L CB 0.644 42.505 42.059 -0.330 0.000 1.117 50 L HN 0.606 nan 8.230 nan 0.000 0.456 51 E N 1.209 121.518 120.200 0.182 0.000 2.216 51 E HA 0.067 4.417 4.350 0.000 0.000 0.279 51 E C -0.173 176.504 176.600 0.127 0.000 0.997 51 E CA -0.713 55.776 56.400 0.148 0.000 0.817 51 E CB 1.634 31.431 29.700 0.162 0.000 1.096 51 E HN 0.500 nan 8.360 nan 0.000 0.393 52 D N 2.762 123.207 120.400 0.074 0.000 2.133 52 D HA -0.152 4.488 4.640 0.000 0.000 0.195 52 D C 1.810 178.141 176.300 0.052 0.000 0.997 52 D CA 1.421 55.454 54.000 0.054 0.000 0.840 52 D CB -0.186 40.635 40.800 0.035 0.000 0.947 52 D HN 0.718 nan 8.370 nan 0.000 0.452 53 G N 0.444 109.271 108.800 0.046 0.000 2.484 53 G HA2 -0.146 3.814 3.960 0.000 0.000 0.218 53 G HA3 -0.146 3.814 3.960 0.000 0.000 0.218 53 G C 0.940 175.852 174.900 0.019 0.000 1.130 53 G CA 0.050 45.166 45.100 0.026 0.000 0.784 53 G HN 0.159 nan 8.290 nan 0.000 0.543 54 R N 0.380 120.903 120.500 0.038 0.000 2.637 54 R HA 0.398 4.739 4.340 0.000 0.000 0.269 54 R C 0.429 176.739 176.300 0.017 0.000 1.089 54 R CA 0.135 56.226 56.100 -0.016 0.000 1.177 54 R CB 0.376 30.614 30.300 -0.103 0.000 1.091 54 R HN 0.242 nan 8.270 nan 0.000 0.540 55 T N -2.220 112.307 114.554 -0.045 0.000 2.936 55 T HA 0.274 4.624 4.350 0.000 0.000 0.282 55 T C 1.645 176.368 174.700 0.037 0.000 1.003 55 T CA -0.919 61.177 62.100 -0.007 0.000 1.005 55 T CB 0.795 69.642 68.868 -0.034 0.000 1.097 55 T HN 0.437 nan 8.240 nan 0.000 0.532 56 L N 1.042 122.287 121.223 0.037 0.000 2.046 56 L HA -0.117 4.223 4.340 0.000 0.000 0.208 56 L C 3.205 180.081 176.870 0.010 0.000 1.077 56 L CA 1.793 56.653 54.840 0.034 0.000 0.747 56 L CB -0.832 41.209 42.059 -0.030 0.000 0.896 56 L HN 0.969 nan 8.230 nan 0.000 0.432 57 S N -0.848 114.839 115.700 -0.022 0.000 2.383 57 S HA -0.221 4.249 4.470 0.000 0.000 0.229 57 S C 1.566 176.131 174.600 -0.058 0.000 1.030 57 S CA 1.442 59.622 58.200 -0.033 0.000 1.002 57 S CB -0.481 62.697 63.200 -0.036 0.000 0.829 57 S HN 0.368 nan 8.310 nan 0.000 0.467 58 D N 0.625 120.950 120.400 -0.125 0.000 2.221 58 D HA -0.055 4.585 4.640 0.000 0.000 0.204 58 D C 1.103 177.219 176.300 -0.308 0.000 0.982 58 D CA 1.107 54.958 54.000 -0.249 0.000 0.857 58 D CB -0.355 40.202 40.800 -0.405 0.000 0.934 58 D HN 0.597 nan 8.370 nan 0.000 0.475 59 Y N 0.268 120.556 120.300 -0.020 0.000 2.466 59 Y HA 0.140 4.690 4.550 0.000 0.000 0.272 59 Y C 0.641 176.545 175.900 0.006 0.000 1.169 59 Y CA -0.272 57.829 58.100 0.000 0.000 1.285 59 Y CB -0.108 38.326 38.460 -0.043 0.000 1.078 59 Y HN -0.132 nan 8.280 nan 0.000 0.523 60 N N 0.578 119.329 118.700 0.086 0.000 2.735 60 N HA -0.225 4.515 4.740 0.000 0.000 0.248 60 N C -0.614 174.918 175.510 0.037 0.000 1.083 60 N CA 0.655 53.740 53.050 0.059 0.000 0.703 60 N CB -1.496 37.040 38.487 0.082 0.000 1.005 60 N HN 0.330 nan 8.380 nan 0.000 0.550 61 I N 1.419 121.949 120.570 -0.066 0.000 2.452 61 I HA -0.016 4.154 4.170 0.000 0.000 0.287 61 I C 1.193 177.246 176.117 -0.108 0.000 1.079 61 I CA 0.458 61.612 61.300 -0.242 0.000 1.387 61 I CB 0.575 38.288 38.000 -0.478 0.000 1.404 61 I HN 0.035 nan 8.210 nan 0.000 0.522 62 Q N 5.749 125.525 119.800 -0.040 0.000 2.427 62 Q HA 0.378 4.718 4.340 0.000 0.000 0.232 62 Q C -0.357 175.639 176.000 -0.007 0.000 1.018 62 Q CA -1.110 54.689 55.803 -0.006 0.000 0.965 62 Q CB 1.351 30.110 28.738 0.035 0.000 1.232 62 Q HN 0.481 nan 8.270 nan 0.000 0.510 63 K N 1.046 121.446 120.400 -0.001 0.000 2.382 63 K HA -0.012 4.309 4.320 0.000 0.000 0.275 63 K C -0.511 176.107 176.600 0.030 0.000 1.009 63 K CA 0.002 56.282 56.287 -0.013 0.000 0.970 63 K CB 0.609 33.101 32.500 -0.014 0.000 0.934 63 K HN 0.531 nan 8.250 nan 0.000 0.479 64 E N -0.954 119.247 120.200 0.002 0.000 3.801 64 E HA -0.158 4.192 4.350 0.000 0.000 0.319 64 E C -0.732 176.030 176.600 0.270 0.000 0.784 64 E CA 0.965 57.449 56.400 0.141 0.000 1.183 64 E CB -2.053 27.780 29.700 0.223 0.000 1.601 64 E HN 0.725 nan 8.360 nan 0.000 0.441 65 S N 0.657 116.452 115.700 0.158 0.000 2.576 65 S HA 0.273 4.743 4.470 0.000 0.000 0.272 65 S C 0.470 175.238 174.600 0.279 0.000 1.352 65 S CA 0.289 58.624 58.200 0.225 0.000 1.021 65 S CB 0.980 64.248 63.200 0.113 0.000 0.887 65 S HN 0.175 nan 8.310 nan 0.000 0.542 66 T N 3.261 118.003 114.554 0.314 0.000 2.779 66 T HA 0.474 4.824 4.350 0.000 0.000 0.280 66 T C -0.272 174.571 174.700 0.237 0.000 0.987 66 T CA -0.507 61.729 62.100 0.227 0.000 0.966 66 T CB 0.349 69.291 68.868 0.124 0.000 0.933 66 T HN 0.323 nan 8.240 nan 0.000 0.442 67 L N 3.332 124.618 121.223 0.105 0.000 2.360 67 L HA 0.520 4.860 4.340 0.000 0.000 0.271 67 L C 0.325 177.157 176.870 -0.064 0.000 1.057 67 L CA -1.071 53.844 54.840 0.124 0.000 0.803 67 L CB 0.909 42.999 42.059 0.051 0.000 1.207 67 L HN 0.545 nan 8.230 nan 0.000 0.445 68 H N 2.683 121.802 119.070 0.083 0.000 2.466 68 H HA 0.345 4.901 4.556 0.000 0.000 0.338 68 H C -0.966 174.382 175.328 0.033 0.000 1.091 68 H CA -0.744 55.334 56.048 0.050 0.000 1.207 68 H CB 2.798 32.580 29.762 0.034 0.000 1.466 68 H HN 0.228 nan 8.280 nan 0.000 0.493 69 L N 4.498 125.773 121.223 0.087 0.000 2.287 69 L HA 0.334 4.674 4.340 0.000 0.000 0.287 69 L C -1.094 175.812 176.870 0.060 0.000 1.022 69 L CA -0.517 54.356 54.840 0.056 0.000 0.814 69 L CB 1.071 43.146 42.059 0.026 0.000 1.217 69 L HN 0.294 nan 8.230 nan 0.000 0.420 70 V N 6.373 126.317 119.914 0.049 0.000 2.487 70 V HA 0.437 4.557 4.120 0.000 0.000 0.298 70 V C 0.154 176.264 176.094 0.026 0.000 1.028 70 V CA -0.686 61.637 62.300 0.038 0.000 0.860 70 V CB 1.659 33.502 31.823 0.034 0.000 0.991 70 V HN 0.642 nan 8.190 nan 0.000 0.427 71 L N 3.805 125.041 121.223 0.021 0.000 2.399 71 L HA 0.541 4.881 4.340 0.000 0.000 0.266 71 L C 0.761 177.639 176.870 0.014 0.000 1.114 71 L CA -0.550 54.300 54.840 0.016 0.000 0.804 71 L CB 0.912 42.979 42.059 0.014 0.000 1.146 71 L HN 0.598 nan 8.230 nan 0.000 0.451 72 R N 0.524 121.031 120.500 0.012 0.000 2.590 72 R HA 0.041 4.381 4.340 0.000 0.000 0.274 72 R C 0.812 177.117 176.300 0.009 0.000 1.061 72 R CA -0.485 55.622 56.100 0.010 0.000 1.081 72 R CB 0.679 30.985 30.300 0.010 0.000 0.984 72 R HN 0.452 nan 8.270 nan 0.000 0.448 73 L N 2.541 123.769 121.223 0.008 0.000 2.056 73 L HA 0.001 4.341 4.340 0.000 0.000 0.207 73 L C 1.164 178.037 176.870 0.006 0.000 1.078 73 L CA 1.539 56.383 54.840 0.007 0.000 0.749 73 L CB -0.457 41.606 42.059 0.006 0.000 0.901 73 L HN 0.487 nan 8.230 nan 0.000 0.433 74 R N -0.029 120.475 120.500 0.006 0.000 2.370 74 R HA 0.250 4.590 4.340 0.000 0.000 0.309 74 R C 0.398 176.702 176.300 0.006 0.000 1.059 74 R CA 0.352 56.456 56.100 0.006 0.000 0.981 74 R CB 0.419 30.722 30.300 0.006 0.000 0.972 74 R HN 0.266 nan 8.270 nan 0.000 0.437 75 G N 2.139 110.942 108.800 0.005 0.000 2.485 75 G HA2 0.271 4.231 3.960 0.000 0.000 0.260 75 G HA3 0.271 4.231 3.960 0.000 0.000 0.260 75 G C 0.081 174.984 174.900 0.005 0.000 1.459 75 G CA -0.271 44.832 45.100 0.005 0.000 1.060 75 G HN 0.663 nan 8.290 nan 0.000 0.546 76 G N 0.000 108.803 108.800 0.005 0.000 5.446 76 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 76 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 76 G CA 0.000 45.102 45.100 0.004 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925