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 3cro_1_L DATA FIRST_RESID -1 DATA SEQUENCE MQTLSERLKK RRIALKMTQT ELATKAGVKQ QSIQLIEAGV TKRPRFLFEI DATA SEQUENCE AMALNCDPVW LQYGTK 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 -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 -1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 -1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 0 Q N 0.176 119.962 119.800 -0.022 0.000 2.317 0 Q HA 0.512 4.853 4.340 0.001 0.000 0.229 0 Q C 0.142 176.094 176.000 -0.079 0.000 0.984 0 Q CA 0.007 55.783 55.803 -0.046 0.000 0.911 0 Q CB 1.426 30.134 28.738 -0.051 0.000 1.217 0 Q HN 0.155 nan 8.270 nan 0.000 0.501 1 T N 0.716 115.216 114.554 -0.090 0.000 2.884 1 T HA 0.181 4.531 4.350 0.001 0.000 0.277 1 T C 0.869 175.471 174.700 -0.164 0.000 0.976 1 T CA -0.588 61.446 62.100 -0.111 0.000 0.956 1 T CB 0.611 69.430 68.868 -0.082 0.000 1.113 1 T HN 0.529 nan 8.240 nan 0.000 0.554 2 L N 1.137 122.253 121.223 -0.178 0.000 2.307 2 L HA 0.160 4.501 4.340 0.001 0.000 0.211 2 L C 2.453 179.217 176.870 -0.175 0.000 1.099 2 L CA 1.630 56.334 54.840 -0.227 0.000 0.816 2 L CB -0.749 41.174 42.059 -0.227 0.000 0.952 2 L HN 0.682 nan 8.230 nan 0.000 0.455 3 S N -0.771 114.856 115.700 -0.123 0.000 2.423 3 S HA -0.163 4.308 4.470 0.001 0.000 0.231 3 S C 1.664 176.223 174.600 -0.068 0.000 1.014 3 S CA 1.254 59.404 58.200 -0.084 0.000 0.965 3 S CB -0.548 62.613 63.200 -0.065 0.000 0.785 3 S HN 0.682 nan 8.310 nan 0.000 0.495 4 E N 0.926 121.080 120.200 -0.075 0.000 2.112 4 E HA -0.013 4.338 4.350 0.001 0.000 0.190 4 E C 2.470 179.044 176.600 -0.043 0.000 0.979 4 E CA 0.666 57.038 56.400 -0.047 0.000 0.814 4 E CB -0.129 29.548 29.700 -0.039 0.000 0.762 4 E HN 0.577 nan 8.360 nan 0.000 0.460 5 R N 0.498 120.923 120.500 -0.125 0.000 2.090 5 R HA -0.072 4.268 4.340 0.001 0.000 0.228 5 R C 2.418 178.693 176.300 -0.041 0.000 1.110 5 R CA 0.525 56.533 56.100 -0.153 0.000 0.973 5 R CB -0.314 29.605 30.300 -0.637 0.000 0.869 5 R HN 0.069 nan 8.270 nan 0.000 0.440 6 L N 1.838 123.016 121.223 -0.074 0.000 2.012 6 L HA -0.205 4.136 4.340 0.001 0.000 0.210 6 L C 2.048 178.936 176.870 0.029 0.000 1.073 6 L CA 1.880 56.712 54.840 -0.013 0.000 0.748 6 L CB -0.396 41.641 42.059 -0.036 0.000 0.891 6 L HN 0.013 nan 8.230 nan 0.000 0.431 7 K N -0.635 119.775 120.400 0.016 0.000 1.985 7 K HA -0.240 4.080 4.320 0.001 0.000 0.210 7 K C 2.306 178.935 176.600 0.047 0.000 1.047 7 K CA 1.863 58.165 56.287 0.025 0.000 0.932 7 K CB -0.157 32.350 32.500 0.011 0.000 0.716 7 K HN 0.245 nan 8.250 nan 0.000 0.439 8 K N 0.291 120.731 120.400 0.066 0.000 2.074 8 K HA -0.219 4.101 4.320 0.001 0.000 0.209 8 K C 2.283 178.946 176.600 0.105 0.000 1.048 8 K CA 1.446 57.786 56.287 0.088 0.000 0.926 8 K CB -0.030 32.543 32.500 0.120 0.000 0.713 8 K HN -0.090 nan 8.250 nan 0.000 0.444 9 R N 0.986 121.577 120.500 0.152 0.000 2.061 9 R HA -0.072 4.269 4.340 0.001 0.000 0.230 9 R C 2.158 178.512 176.300 0.091 0.000 1.140 9 R CA 1.853 58.046 56.100 0.156 0.000 0.940 9 R CB -0.492 29.965 30.300 0.261 0.000 0.839 9 R HN 0.168 nan 8.270 nan 0.000 0.429 10 R N -0.003 120.543 120.500 0.076 0.000 2.159 10 R HA -0.089 4.251 4.340 0.001 0.000 0.237 10 R C 1.518 177.839 176.300 0.036 0.000 1.131 10 R CA 1.478 57.607 56.100 0.048 0.000 0.982 10 R CB -0.230 30.091 30.300 0.035 0.000 0.868 10 R HN 0.216 nan 8.270 nan 0.000 0.453 11 I N 0.995 121.588 120.570 0.038 0.000 2.406 11 I HA -0.030 4.140 4.170 0.001 0.000 0.249 11 I C 2.405 178.538 176.117 0.026 0.000 1.122 11 I CA 1.174 62.491 61.300 0.028 0.000 1.431 11 I CB -1.250 36.767 38.000 0.027 0.000 1.087 11 I HN 0.300 nan 8.210 nan 0.000 0.424 12 A N 0.493 123.334 122.820 0.033 0.000 2.014 12 A HA -0.030 4.291 4.320 0.001 0.000 0.218 12 A C 1.998 179.593 177.584 0.019 0.000 1.163 12 A CA 0.781 52.833 52.037 0.025 0.000 0.652 12 A CB -0.553 18.463 19.000 0.026 0.000 0.808 12 A HN 0.400 nan 8.150 nan 0.000 0.449 13 L N -0.483 120.754 121.223 0.024 0.000 2.645 13 L HA 0.071 4.412 4.340 0.001 0.000 0.234 13 L C -0.156 176.723 176.870 0.015 0.000 1.165 13 L CA -0.114 54.736 54.840 0.018 0.000 0.944 13 L CB -0.448 41.625 42.059 0.024 0.000 1.149 13 L HN 0.293 nan 8.230 nan 0.000 0.446 14 K N 0.834 121.243 120.400 0.015 0.000 3.490 14 K HA -0.186 4.134 4.320 0.001 0.000 0.273 14 K C -0.245 176.362 176.600 0.011 0.000 0.916 14 K CA 1.026 57.320 56.287 0.012 0.000 0.718 14 K CB -1.235 31.270 32.500 0.008 0.000 1.477 14 K HN 0.416 nan 8.250 nan 0.000 0.452 15 M N 0.018 119.627 119.600 0.014 0.000 2.393 15 M HA 0.140 4.621 4.480 0.001 0.000 0.316 15 M C 0.672 176.978 176.300 0.009 0.000 1.087 15 M CA -0.413 54.894 55.300 0.011 0.000 0.937 15 M CB 2.326 34.935 32.600 0.015 0.000 1.668 15 M HN 0.170 nan 8.290 nan 0.000 0.438 16 T N 0.431 114.988 114.554 0.005 0.000 2.726 16 T HA 0.082 4.433 4.350 0.001 0.000 0.294 16 T C 0.898 175.599 174.700 0.000 0.000 1.013 16 T CA 0.269 62.370 62.100 0.002 0.000 0.996 16 T CB 0.676 69.543 68.868 -0.001 0.000 1.016 16 T HN 0.731 nan 8.240 nan 0.000 0.529 17 Q N -0.297 119.501 119.800 -0.003 0.000 2.432 17 Q HA 0.025 4.366 4.340 0.001 0.000 0.205 17 Q C 1.832 177.824 176.000 -0.012 0.000 0.945 17 Q CA 0.817 56.616 55.803 -0.007 0.000 0.924 17 Q CB 0.244 28.977 28.738 -0.009 0.000 1.016 17 Q HN 0.662 nan 8.270 nan 0.000 0.503 18 T N 0.116 114.663 114.554 -0.011 0.000 3.037 18 T HA -0.011 4.340 4.350 0.001 0.000 0.252 18 T C 1.348 176.040 174.700 -0.013 0.000 1.073 18 T CA 0.325 62.416 62.100 -0.015 0.000 1.091 18 T CB 0.184 69.044 68.868 -0.014 0.000 0.935 18 T HN 0.353 nan 8.240 nan 0.000 0.488 19 E N 2.045 122.241 120.200 -0.007 0.000 2.014 19 E HA 0.075 4.425 4.350 0.001 0.000 0.190 19 E C 2.226 178.824 176.600 -0.004 0.000 0.980 19 E CA 0.420 56.818 56.400 -0.005 0.000 0.807 19 E CB -0.542 29.158 29.700 0.000 0.000 0.770 19 E HN 0.287 nan 8.360 nan 0.000 0.451 20 L N 1.521 122.744 121.223 -0.000 0.000 1.978 20 L HA -0.251 4.089 4.340 0.001 0.000 0.218 20 L C 2.650 179.513 176.870 -0.011 0.000 1.075 20 L CA 2.080 56.921 54.840 0.002 0.000 0.767 20 L CB -0.538 41.528 42.059 0.011 0.000 0.890 20 L HN 0.204 nan 8.230 nan 0.000 0.434 21 A N -1.524 121.283 122.820 -0.022 0.000 2.009 21 A HA -0.287 4.033 4.320 0.001 0.000 0.222 21 A C 2.232 179.783 177.584 -0.055 0.000 1.175 21 A CA 2.647 54.657 52.037 -0.044 0.000 0.651 21 A CB -0.974 17.999 19.000 -0.045 0.000 0.815 21 A HN 0.591 nan 8.150 nan 0.000 0.459 22 T N -2.308 112.224 114.554 -0.036 0.000 3.022 22 T HA 0.110 4.460 4.350 0.001 0.000 0.250 22 T C 1.791 176.479 174.700 -0.020 0.000 1.060 22 T CA 0.599 62.678 62.100 -0.034 0.000 1.013 22 T CB -0.139 68.710 68.868 -0.031 0.000 0.982 22 T HN 0.467 nan 8.240 nan 0.000 0.508 23 K N 1.112 121.506 120.400 -0.009 0.000 2.057 23 K HA 0.096 4.417 4.320 0.001 0.000 0.206 23 K C 1.811 178.414 176.600 0.005 0.000 1.050 23 K CA 1.174 57.463 56.287 0.003 0.000 0.935 23 K CB -0.154 32.354 32.500 0.013 0.000 0.715 23 K HN 0.277 nan 8.250 nan 0.000 0.439 24 A N 0.160 122.978 122.820 -0.003 0.000 2.302 24 A HA 0.215 4.535 4.320 0.001 0.000 0.219 24 A C 0.980 178.532 177.584 -0.054 0.000 1.243 24 A CA 0.711 52.746 52.037 -0.004 0.000 0.856 24 A CB -0.372 18.634 19.000 0.010 0.000 0.893 24 A HN 0.478 nan 8.150 nan 0.000 0.491 25 G N -0.570 108.191 108.800 -0.064 0.000 2.258 25 G HA2 -0.190 3.771 3.960 0.001 0.000 0.274 25 G HA3 -0.190 3.771 3.960 0.001 0.000 0.274 25 G C 0.517 175.288 174.900 -0.215 0.000 1.021 25 G CA 1.005 46.042 45.100 -0.104 0.000 0.798 25 G HN 1.732 nan 8.290 nan 0.000 0.507 26 V N -4.800 114.988 119.914 -0.211 0.000 3.438 26 V HA 0.961 5.082 4.120 0.001 0.000 0.298 26 V C 0.338 176.333 176.094 -0.166 0.000 1.148 26 V CA -1.441 60.690 62.300 -0.282 0.000 0.994 26 V CB 1.568 33.175 31.823 -0.360 0.000 1.236 26 V HN 0.066 nan 8.190 nan 0.000 0.455 27 K N 0.729 121.043 120.400 -0.144 0.000 2.118 27 K HA 0.364 4.685 4.320 0.001 0.000 0.254 27 K C 0.788 177.346 176.600 -0.069 0.000 0.961 27 K CA -0.511 55.723 56.287 -0.088 0.000 0.876 27 K CB 1.481 33.938 32.500 -0.071 0.000 1.077 27 K HN 0.863 nan 8.250 nan 0.000 0.440 28 Q N 1.416 121.187 119.800 -0.048 0.000 2.226 28 Q HA -0.206 4.134 4.340 0.001 0.000 0.204 28 Q C 0.516 176.496 176.000 -0.033 0.000 0.975 28 Q CA 1.757 57.538 55.803 -0.037 0.000 0.866 28 Q CB 0.350 29.072 28.738 -0.027 0.000 0.915 28 Q HN 0.482 nan 8.270 nan 0.000 0.440 29 Q N -0.190 119.591 119.800 -0.032 0.000 2.364 29 Q HA -0.033 4.308 4.340 0.001 0.000 0.209 29 Q C 1.859 177.845 176.000 -0.023 0.000 0.977 29 Q CA 1.502 57.290 55.803 -0.025 0.000 0.885 29 Q CB 0.102 28.828 28.738 -0.020 0.000 0.941 29 Q HN 0.241 nan 8.270 nan 0.000 0.464 30 S N -0.452 115.229 115.700 -0.032 0.000 2.458 30 S HA 0.093 4.564 4.470 0.001 0.000 0.223 30 S C 1.504 176.091 174.600 -0.022 0.000 1.019 30 S CA 0.359 58.543 58.200 -0.026 0.000 0.937 30 S CB 0.215 63.383 63.200 -0.053 0.000 0.788 30 S HN 0.299 nan 8.310 nan 0.000 0.511 31 I N 1.485 122.037 120.570 -0.028 0.000 2.703 31 I HA -0.005 4.165 4.170 0.001 0.000 0.259 31 I C 2.557 178.662 176.117 -0.020 0.000 1.151 31 I CA 0.777 62.064 61.300 -0.023 0.000 1.470 31 I CB -1.016 36.971 38.000 -0.023 0.000 1.112 31 I HN 0.341 nan 8.210 nan 0.000 0.437 32 Q N 1.687 121.475 119.800 -0.020 0.000 1.993 32 Q HA -0.185 4.156 4.340 0.001 0.000 0.202 32 Q C 2.455 178.443 176.000 -0.019 0.000 0.984 32 Q CA 1.660 57.452 55.803 -0.018 0.000 0.837 32 Q CB -0.162 28.566 28.738 -0.016 0.000 0.902 32 Q HN 0.443 nan 8.270 nan 0.000 0.423 33 L N 0.660 121.872 121.223 -0.018 0.000 2.021 33 L HA -0.275 4.065 4.340 0.001 0.000 0.215 33 L C 2.552 179.407 176.870 -0.025 0.000 1.074 33 L CA 1.387 56.215 54.840 -0.019 0.000 0.760 33 L CB -0.569 41.482 42.059 -0.013 0.000 0.889 33 L HN 0.288 nan 8.230 nan 0.000 0.433 34 I N -0.758 119.796 120.570 -0.027 0.000 2.208 34 I HA -0.298 3.872 4.170 0.001 0.000 0.245 34 I C 2.410 178.500 176.117 -0.045 0.000 1.097 34 I CA 1.491 62.767 61.300 -0.041 0.000 1.363 34 I CB -0.492 37.484 38.000 -0.040 0.000 1.051 34 I HN 0.341 nan 8.210 nan 0.000 0.413 35 E N 0.917 121.096 120.200 -0.035 0.000 2.208 35 E HA -0.123 4.228 4.350 0.001 0.000 0.193 35 E C 2.261 178.843 176.600 -0.030 0.000 0.988 35 E CA 0.903 57.283 56.400 -0.032 0.000 0.828 35 E CB -0.000 29.687 29.700 -0.022 0.000 0.763 35 E HN 0.495 nan 8.360 nan 0.000 0.478 36 A N -0.152 122.652 122.820 -0.027 0.000 2.119 36 A HA 0.069 4.389 4.320 0.001 0.000 0.217 36 A C 1.837 179.404 177.584 -0.029 0.000 1.153 36 A CA 1.215 53.237 52.037 -0.025 0.000 0.692 36 A CB -0.382 18.606 19.000 -0.021 0.000 0.799 36 A HN 0.403 nan 8.150 nan 0.000 0.458 37 G N -2.391 106.387 108.800 -0.037 0.000 2.175 37 G HA2 -0.280 3.681 3.960 0.001 0.000 0.244 37 G HA3 -0.280 3.681 3.960 0.001 0.000 0.244 37 G C 0.979 175.855 174.900 -0.040 0.000 0.982 37 G CA 0.583 45.657 45.100 -0.043 0.000 0.641 37 G HN 0.576 nan 8.290 nan 0.000 0.527 38 V N 0.622 120.516 119.914 -0.034 0.000 2.255 38 V HA 0.036 4.156 4.120 0.001 0.000 0.243 38 V C 1.915 177.989 176.094 -0.033 0.000 1.038 38 V CA 2.442 64.725 62.300 -0.030 0.000 1.008 38 V CB -0.374 31.436 31.823 -0.022 0.000 0.645 38 V HN 0.439 nan 8.190 nan 0.000 0.449 39 T N 1.136 115.668 114.554 -0.035 0.000 2.780 39 T HA 0.232 4.582 4.350 0.001 0.000 0.294 39 T C 0.885 175.549 174.700 -0.060 0.000 0.949 39 T CA -0.281 61.797 62.100 -0.038 0.000 1.074 39 T CB 0.953 69.805 68.868 -0.026 0.000 0.910 39 T HN 0.395 nan 8.240 nan 0.000 0.501 40 K N 2.617 122.975 120.400 -0.069 0.000 2.380 40 K HA 0.211 4.531 4.320 0.001 0.000 0.198 40 K C 0.419 176.941 176.600 -0.131 0.000 1.070 40 K CA -0.096 56.131 56.287 -0.100 0.000 1.040 40 K CB 0.894 33.336 32.500 -0.096 0.000 0.903 40 K HN 0.227 nan 8.250 nan 0.000 0.549 41 R N 1.990 122.425 120.500 -0.109 0.000 2.687 41 R HA 0.241 4.582 4.340 0.001 0.000 0.264 41 R C -2.874 173.367 176.300 -0.097 0.000 1.715 41 R CA -1.316 54.708 56.100 -0.126 0.000 1.633 41 R CB 0.745 30.981 30.300 -0.106 0.000 1.353 41 R HN 0.045 nan 8.270 nan 0.000 0.653 42 P HA 0.018 nan 4.420 nan 0.000 0.265 42 P C 0.576 177.832 177.300 -0.073 0.000 1.187 42 P CA -0.106 62.970 63.100 -0.040 0.000 0.766 42 P CB 1.008 32.694 31.700 -0.023 0.000 0.820 43 R N 1.687 122.152 120.500 -0.059 0.000 2.280 43 R HA 0.092 4.432 4.340 0.001 0.000 0.195 43 R C 0.331 176.437 176.300 -0.322 0.000 0.935 43 R CA 0.488 56.465 56.100 -0.206 0.000 1.033 43 R CB -0.103 30.034 30.300 -0.271 0.000 0.964 43 R HN 0.355 nan 8.270 nan 0.000 0.489 44 F N 0.817 120.751 119.950 -0.026 0.000 2.730 44 F HA 0.147 4.675 4.527 0.001 0.000 0.295 44 F C 1.355 177.128 175.800 -0.045 0.000 1.143 44 F CA -0.395 57.604 58.000 -0.002 0.000 1.367 44 F CB 0.360 39.364 39.000 0.007 0.000 0.970 44 F HN -0.015 nan 8.300 nan 0.000 0.514 45 L N -0.700 120.488 121.223 -0.058 0.000 2.349 45 L HA -0.164 4.176 4.340 0.001 0.000 0.220 45 L C 1.244 177.953 176.870 -0.268 0.000 1.130 45 L CA 2.021 56.724 54.840 -0.228 0.000 0.791 45 L CB -0.468 41.311 42.059 -0.467 0.000 0.918 45 L HN 0.129 nan 8.230 nan 0.000 0.444 46 F N -1.119 118.879 119.950 0.081 0.000 2.453 46 F HA 0.092 4.620 4.527 0.001 0.000 0.284 46 F C 2.304 178.163 175.800 0.099 0.000 1.065 46 F CA 0.258 58.306 58.000 0.079 0.000 1.411 46 F CB -0.496 38.537 39.000 0.056 0.000 1.131 46 F HN -0.003 nan 8.300 nan 0.000 0.582 47 E N 0.958 121.334 120.200 0.293 0.000 2.160 47 E HA -0.183 4.167 4.350 0.001 0.000 0.195 47 E C 2.199 178.900 176.600 0.167 0.000 0.991 47 E CA 1.444 57.989 56.400 0.242 0.000 0.810 47 E CB -0.478 29.414 29.700 0.319 0.000 0.742 47 E HN 0.459 nan 8.360 nan 0.000 0.466 48 I N 1.055 121.713 120.570 0.147 0.000 2.716 48 I HA -0.097 4.074 4.170 0.001 0.000 0.259 48 I C 2.482 178.656 176.117 0.095 0.000 1.172 48 I CA 0.589 61.944 61.300 0.093 0.000 1.478 48 I CB -0.211 37.830 38.000 0.068 0.000 1.104 48 I HN 0.009 nan 8.210 nan 0.000 0.439 49 A N 0.953 123.842 122.820 0.116 0.000 1.968 49 A HA -0.130 4.190 4.320 0.001 0.000 0.217 49 A C 2.376 180.039 177.584 0.132 0.000 1.169 49 A CA 0.981 53.100 52.037 0.136 0.000 0.638 49 A CB -0.322 18.777 19.000 0.164 0.000 0.812 49 A HN 0.256 nan 8.150 nan 0.000 0.446 50 M N -0.319 119.360 119.600 0.131 0.000 2.065 50 M HA -0.181 4.299 4.480 0.001 0.000 0.259 50 M C 2.613 178.961 176.300 0.080 0.000 1.069 50 M CA 1.725 57.089 55.300 0.105 0.000 1.110 50 M CB -0.929 31.734 32.600 0.104 0.000 1.328 50 M HN 0.465 nan 8.290 nan 0.000 0.405 51 A N 0.532 123.398 122.820 0.076 0.000 1.883 51 A HA -0.140 4.180 4.320 0.001 0.000 0.217 51 A C 1.946 179.565 177.584 0.058 0.000 1.186 51 A CA 1.561 53.632 52.037 0.057 0.000 0.624 51 A CB -0.774 18.253 19.000 0.045 0.000 0.822 51 A HN 0.389 nan 8.150 nan 0.000 0.444 52 L N 0.284 121.553 121.223 0.076 0.000 2.610 52 L HA 0.029 4.369 4.340 0.001 0.000 0.232 52 L C 0.175 177.090 176.870 0.075 0.000 1.149 52 L CA 0.479 55.368 54.840 0.083 0.000 0.872 52 L CB -1.028 41.106 42.059 0.125 0.000 0.992 52 L HN 0.499 nan 8.230 nan 0.000 0.447 53 N N -0.513 118.231 118.700 0.072 0.000 2.714 53 N HA -0.190 4.550 4.740 0.001 0.000 0.253 53 N C -0.017 175.528 175.510 0.058 0.000 1.024 53 N CA 1.057 54.141 53.050 0.057 0.000 0.726 53 N CB -1.997 36.508 38.487 0.029 0.000 0.908 53 N HN 0.553 nan 8.380 nan 0.000 0.542 54 C N -2.337 117.027 119.300 0.107 0.000 3.044 54 C HA 0.617 5.078 4.460 0.001 0.000 0.315 54 C C 0.274 175.371 174.990 0.179 0.000 1.320 54 C CA -1.334 57.753 59.018 0.115 0.000 1.582 54 C CB 2.041 29.909 27.740 0.212 0.000 2.039 54 C HN 0.395 nan 8.230 nan 0.000 0.466 55 D N 1.960 122.474 120.400 0.190 0.000 2.417 55 D HA 0.222 4.862 4.640 0.001 0.000 0.250 55 D C -1.297 175.190 176.300 0.312 0.000 1.166 55 D CA -1.345 52.793 54.000 0.230 0.000 0.881 55 D CB 1.342 42.257 40.800 0.192 0.000 1.164 55 D HN 0.372 nan 8.370 nan 0.000 0.467 56 P HA -0.171 nan 4.420 nan 0.000 0.216 56 P C 1.648 179.071 177.300 0.204 0.000 1.153 56 P CA 0.586 63.826 63.100 0.234 0.000 0.858 56 P CB 0.176 32.144 31.700 0.447 0.000 0.789 57 V N -1.496 118.584 119.914 0.278 0.000 2.490 57 V HA -0.189 3.931 4.120 0.001 0.000 0.250 57 V C 2.244 178.519 176.094 0.302 0.000 1.061 57 V CA 1.696 64.167 62.300 0.285 0.000 1.064 57 V CB -1.397 30.542 31.823 0.193 0.000 0.670 57 V HN 0.200 nan 8.190 nan 0.000 0.461 58 W N 0.186 121.558 121.300 0.120 0.000 2.443 58 W HA -0.085 4.575 4.660 0.000 0.000 0.296 58 W C 2.030 178.591 176.519 0.070 0.000 1.202 58 W CA 1.264 58.664 57.345 0.093 0.000 1.312 58 W CB -0.314 29.183 29.460 0.061 0.000 1.120 58 W HN 0.186 nan 8.180 nan 0.000 0.536 59 L N 1.489 122.602 121.223 -0.183 0.000 1.955 59 L HA -0.272 4.068 4.340 0.001 0.000 0.213 59 L C 2.799 179.406 176.870 -0.438 0.000 1.072 59 L CA 2.878 57.407 54.840 -0.518 0.000 0.755 59 L CB -1.628 40.362 42.059 -0.116 0.000 0.888 59 L HN 0.187 nan 8.230 nan 0.000 0.432 60 Q N -1.156 118.500 119.800 -0.240 0.000 2.062 60 Q HA -0.187 4.153 4.340 0.001 0.000 0.209 60 Q C -0.292 175.428 176.000 -0.468 0.000 0.996 60 Q CA 1.858 57.463 55.803 -0.330 0.000 0.859 60 Q CB -0.261 28.329 28.738 -0.246 0.000 0.920 60 Q HN 0.566 nan 8.270 nan 0.000 0.415 61 Y N -1.801 118.395 120.300 -0.173 0.000 2.587 61 Y HA 0.633 5.183 4.550 0.001 0.000 0.337 61 Y C 0.841 176.639 175.900 -0.170 0.000 1.065 61 Y CA -0.738 57.286 58.100 -0.127 0.000 1.126 61 Y CB 1.614 40.044 38.460 -0.050 0.000 1.279 61 Y HN 0.072 nan 8.280 nan 0.000 0.489 62 G N -0.075 108.740 108.800 0.026 0.000 2.714 62 G HA2 0.443 4.404 3.960 0.001 0.000 0.197 62 G HA3 0.443 4.404 3.960 0.001 0.000 0.197 62 G C -0.378 174.610 174.900 0.146 0.000 1.449 62 G CA -0.430 44.658 45.100 -0.021 0.000 1.065 62 G HN 0.481 nan 8.290 nan 0.000 0.575 63 T N -0.809 113.859 114.554 0.190 0.000 2.888 63 T HA 0.560 4.910 4.350 0.001 0.000 0.283 63 T C 0.006 174.775 174.700 0.116 0.000 1.013 63 T CA -0.216 62.005 62.100 0.202 0.000 0.938 63 T CB 1.472 70.482 68.868 0.236 0.000 1.298 63 T HN 0.677 nan 8.240 nan 0.000 0.580 64 K N 0.000 120.454 120.400 0.091 0.000 2.780 64 K HA 0.000 4.320 4.320 0.001 0.000 0.191 64 K CA 0.000 56.324 56.287 0.061 0.000 0.838 64 K CB 0.000 32.530 32.500 0.049 0.000 1.064 64 K HN 0.000 nan 8.250 nan 0.000 0.543