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 2wkc_1_A DATA FIRST_RESID 0 DATA SEQUENCE GTIITVTAQA NEKNTRTVST AKGDKKIISV PLFEKEKGSN VKVAYGSAFL DATA SEQUENCE PDFIQLGDTV TVSGRVQAKE SGEYVNYNFV FPTVEKVFIT 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.930 3.960 -0.050 0.000 0.244 0 G C 0.000 174.913 174.900 0.021 0.000 0.946 0 G CA 0.000 45.112 45.100 0.020 0.000 0.502 1 T N 0.967 115.535 114.554 0.024 0.000 2.928 1 T HA 0.590 4.910 4.350 -0.050 0.000 0.296 1 T C -0.828 173.892 174.700 0.033 0.000 1.000 1 T CA -0.314 61.800 62.100 0.024 0.000 0.989 1 T CB 1.116 69.993 68.868 0.015 0.000 1.005 1 T HN 0.415 nan 8.240 nan 0.000 0.442 2 I N 4.151 124.747 120.570 0.043 0.000 2.465 2 I HA 0.521 4.661 4.170 -0.050 0.000 0.291 2 I C -0.391 175.771 176.117 0.075 0.000 1.014 2 I CA -0.882 60.457 61.300 0.065 0.000 1.093 2 I CB 1.871 39.911 38.000 0.067 0.000 1.267 2 I HN 0.614 nan 8.210 nan 0.000 0.431 3 I N 5.148 125.788 120.570 0.116 0.000 2.418 3 I HA 0.285 4.425 4.170 -0.050 0.000 0.287 3 I C -0.341 175.905 176.117 0.215 0.000 1.008 3 I CA -0.306 61.080 61.300 0.143 0.000 1.104 3 I CB 2.041 40.104 38.000 0.106 0.000 1.264 3 I HN 0.450 nan 8.210 nan 0.000 0.438 4 T N 5.823 120.456 114.554 0.131 0.000 2.842 4 T HA 0.459 4.778 4.350 -0.050 0.000 0.308 4 T C -0.230 174.506 174.700 0.060 0.000 1.041 4 T CA -0.462 61.692 62.100 0.089 0.000 0.964 4 T CB 1.293 70.195 68.868 0.057 0.000 0.972 4 T HN 0.176 nan 8.240 nan 0.000 0.460 5 V N 3.481 123.416 119.914 0.035 0.000 2.448 5 V HA 0.519 4.608 4.120 -0.050 0.000 0.295 5 V C 0.279 176.355 176.094 -0.030 0.000 1.025 5 V CA -0.804 61.499 62.300 0.006 0.000 0.859 5 V CB 1.849 33.684 31.823 0.019 0.000 0.988 5 V HN 0.843 nan 8.190 nan 0.000 0.431 6 T N 4.378 118.921 114.554 -0.018 0.000 2.758 6 T HA 0.786 5.106 4.350 -0.050 0.000 0.285 6 T C -0.041 174.648 174.700 -0.019 0.000 0.981 6 T CA -0.177 61.911 62.100 -0.020 0.000 0.965 6 T CB 1.376 70.240 68.868 -0.007 0.000 0.927 6 T HN 1.048 nan 8.240 nan 0.000 0.448 7 A N 3.099 125.905 122.820 -0.023 0.000 2.587 7 A HA 0.705 4.994 4.320 -0.050 0.000 0.293 7 A C -0.893 176.683 177.584 -0.014 0.000 1.087 7 A CA -0.860 51.169 52.037 -0.015 0.000 0.692 7 A CB 1.594 20.589 19.000 -0.009 0.000 1.291 7 A HN 0.671 nan 8.150 nan 0.000 0.407 8 Q N 0.890 120.686 119.800 -0.007 0.000 2.267 8 Q HA 0.568 4.878 4.340 -0.050 0.000 0.255 8 Q C 0.003 175.997 176.000 -0.009 0.000 0.923 8 Q CA -0.406 55.393 55.803 -0.007 0.000 0.925 8 Q CB 1.189 29.924 28.738 -0.004 0.000 1.195 8 Q HN 1.034 nan 8.270 nan 0.000 0.417 9 A N 4.364 127.175 122.820 -0.014 0.000 2.404 9 A HA 0.316 4.606 4.320 -0.050 0.000 0.273 9 A C -0.579 176.998 177.584 -0.012 0.000 1.144 9 A CA -0.233 51.793 52.037 -0.018 0.000 0.806 9 A CB -0.260 18.724 19.000 -0.028 0.000 1.080 9 A HN 0.910 nan 8.150 nan 0.000 0.509 10 N N 0.622 119.315 118.700 -0.011 0.000 2.902 10 N HA 0.279 4.989 4.740 -0.050 0.000 0.268 10 N C 0.169 175.671 175.510 -0.013 0.000 1.450 10 N CA -0.640 52.404 53.050 -0.010 0.000 0.819 10 N CB 0.491 38.974 38.487 -0.007 0.000 1.540 10 N HN 0.385 nan 8.380 nan 0.000 0.545 11 E N -0.492 119.700 120.200 -0.012 0.000 2.209 11 E HA -0.142 4.178 4.350 -0.050 0.000 0.196 11 E C 0.598 177.185 176.600 -0.022 0.000 0.993 11 E CA 1.156 57.547 56.400 -0.015 0.000 0.819 11 E CB -0.070 29.623 29.700 -0.013 0.000 0.745 11 E HN 0.484 nan 8.360 nan 0.000 0.477 12 K N 0.272 120.657 120.400 -0.024 0.000 2.314 12 K HA -0.020 4.270 4.320 -0.050 0.000 0.198 12 K C 1.365 177.936 176.600 -0.050 0.000 1.045 12 K CA 0.926 57.191 56.287 -0.037 0.000 0.988 12 K CB 0.255 32.736 32.500 -0.033 0.000 0.783 12 K HN 0.079 nan 8.250 nan 0.000 0.484 13 N N -0.621 118.059 118.700 -0.035 0.000 2.181 13 N HA 0.005 4.715 4.740 -0.050 0.000 0.207 13 N C -0.513 174.979 175.510 -0.030 0.000 1.182 13 N CA -0.045 52.985 53.050 -0.033 0.000 0.893 13 N CB 0.720 39.206 38.487 -0.002 0.000 1.032 13 N HN -0.255 nan 8.380 nan 0.000 0.513 14 T N 1.010 115.547 114.554 -0.028 0.000 2.861 14 T HA 0.640 4.960 4.350 -0.050 0.000 0.287 14 T C -0.543 174.144 174.700 -0.023 0.000 1.003 14 T CA -0.839 61.245 62.100 -0.026 0.000 0.977 14 T CB 2.308 71.161 68.868 -0.025 0.000 0.996 14 T HN 0.376 nan 8.240 nan 0.000 0.448 15 R N 0.144 120.633 120.500 -0.019 0.000 2.817 15 R HA 0.796 5.106 4.340 -0.050 0.000 0.268 15 R C -1.561 174.741 176.300 0.003 0.000 1.027 15 R CA -0.973 55.121 56.100 -0.011 0.000 0.928 15 R CB 1.141 31.431 30.300 -0.017 0.000 1.228 15 R HN 0.451 nan 8.270 nan 0.000 0.469 16 T N 1.498 116.056 114.554 0.007 0.000 2.792 16 T HA 0.405 4.725 4.350 -0.050 0.000 0.280 16 T C -0.497 174.215 174.700 0.020 0.000 0.990 16 T CA -0.720 61.391 62.100 0.017 0.000 0.960 16 T CB 1.447 70.321 68.868 0.011 0.000 0.939 16 T HN 0.481 nan 8.240 nan 0.000 0.439 17 V N 1.181 121.117 119.914 0.037 0.000 2.417 17 V HA 0.662 4.752 4.120 -0.050 0.000 0.291 17 V C 0.207 176.318 176.094 0.029 0.000 1.024 17 V CA -0.842 61.478 62.300 0.035 0.000 0.861 17 V CB 1.517 33.373 31.823 0.055 0.000 0.985 17 V HN 0.772 nan 8.190 nan 0.000 0.436 18 S N 4.172 119.882 115.700 0.016 0.000 2.510 18 S HA 0.585 5.025 4.470 -0.050 0.000 0.279 18 S C 0.584 175.189 174.600 0.009 0.000 1.284 18 S CA 0.086 58.291 58.200 0.010 0.000 1.059 18 S CB 0.619 63.822 63.200 0.005 0.000 0.901 18 S HN 1.191 nan 8.310 nan 0.000 0.491 19 T N -0.481 114.075 114.554 0.003 0.000 2.773 19 T HA 0.712 5.032 4.350 -0.050 0.000 0.278 19 T C 1.084 175.780 174.700 -0.007 0.000 1.011 19 T CA -0.389 61.710 62.100 -0.002 0.000 1.014 19 T CB 1.114 69.977 68.868 -0.009 0.000 1.293 19 T HN 0.352 nan 8.240 nan 0.000 0.554 20 A N -0.088 122.726 122.820 -0.009 0.000 2.121 20 A HA 0.111 4.401 4.320 -0.050 0.000 0.218 20 A C 1.856 179.433 177.584 -0.013 0.000 1.154 20 A CA 0.989 53.021 52.037 -0.009 0.000 0.679 20 A CB -0.710 18.285 19.000 -0.008 0.000 0.795 20 A HN 0.777 nan 8.150 nan 0.000 0.458 21 K N -1.126 119.262 120.400 -0.020 0.000 2.358 21 K HA 0.393 4.683 4.320 -0.050 0.000 0.197 21 K C 0.731 177.317 176.600 -0.022 0.000 1.025 21 K CA 0.498 56.770 56.287 -0.025 0.000 1.104 21 K CB 0.432 32.908 32.500 -0.040 0.000 0.855 21 K HN 0.602 nan 8.250 nan 0.000 0.531 22 G N 0.867 109.658 108.800 -0.016 0.000 2.447 22 G HA2 -0.177 3.752 3.960 -0.050 0.000 0.220 22 G HA3 -0.177 3.752 3.960 -0.050 0.000 0.220 22 G C -1.749 173.146 174.900 -0.009 0.000 1.261 22 G CA -1.021 44.073 45.100 -0.010 0.000 1.000 22 G HN 0.096 nan 8.290 nan 0.000 0.515 23 D N 1.733 122.132 120.400 -0.003 0.000 2.339 23 D HA 0.459 5.068 4.640 -0.050 0.000 0.256 23 D C 0.477 176.781 176.300 0.006 0.000 1.214 23 D CA 0.470 54.473 54.000 0.005 0.000 0.877 23 D CB 1.057 41.862 40.800 0.008 0.000 1.111 23 D HN 0.469 nan 8.370 nan 0.000 0.478 24 K N 2.213 122.626 120.400 0.022 0.000 2.159 24 K HA 0.338 4.628 4.320 -0.050 0.000 0.266 24 K C -0.049 176.611 176.600 0.100 0.000 0.975 24 K CA -0.736 55.583 56.287 0.053 0.000 0.865 24 K CB 1.819 34.356 32.500 0.061 0.000 1.087 24 K HN 0.099 nan 8.250 nan 0.000 0.446 25 K N 3.391 123.857 120.400 0.109 0.000 2.240 25 K HA 0.394 4.684 4.320 -0.050 0.000 0.271 25 K C -0.456 176.209 176.600 0.108 0.000 1.018 25 K CA -0.334 55.998 56.287 0.075 0.000 0.874 25 K CB 0.997 33.506 32.500 0.016 0.000 1.098 25 K HN 0.382 nan 8.250 nan 0.000 0.458 26 I N 4.524 125.122 120.570 0.048 0.000 2.362 26 I HA 0.359 4.499 4.170 -0.050 0.000 0.289 26 I C -0.161 175.925 176.117 -0.051 0.000 0.994 26 I CA -0.827 60.451 61.300 -0.037 0.000 1.158 26 I CB 1.220 39.172 38.000 -0.080 0.000 1.315 26 I HN 0.531 nan 8.210 nan 0.000 0.451 27 I N 4.647 125.173 120.570 -0.072 0.000 2.577 27 I HA 0.439 4.578 4.170 -0.050 0.000 0.305 27 I C -0.133 175.963 176.117 -0.036 0.000 0.986 27 I CA -0.062 61.206 61.300 -0.055 0.000 1.189 27 I CB 1.755 39.717 38.000 -0.065 0.000 1.355 27 I HN 0.575 nan 8.210 nan 0.000 0.476 28 S N 6.926 122.630 115.700 0.007 0.000 2.756 28 S HA 0.606 5.046 4.470 -0.050 0.000 0.303 28 S C -1.086 173.623 174.600 0.181 0.000 1.135 28 S CA -0.569 57.678 58.200 0.078 0.000 1.066 28 S CB 0.861 64.081 63.200 0.033 0.000 1.008 28 S HN 0.536 nan 8.310 nan 0.000 0.482 29 V N 2.663 122.702 119.914 0.209 0.000 2.769 29 V HA 0.845 4.935 4.120 -0.050 0.000 0.312 29 V C -2.755 173.312 176.094 -0.045 0.000 1.061 29 V CA -2.772 59.615 62.300 0.144 0.000 0.931 29 V CB 1.563 33.410 31.823 0.040 0.000 1.010 29 V HN 0.684 nan 8.190 nan 0.000 0.433 30 P HA 0.250 nan 4.420 nan 0.000 0.271 30 P C 0.534 177.543 177.300 -0.485 0.000 1.220 30 P CA -0.022 62.588 63.100 -0.817 0.000 0.768 30 P CB 1.224 32.502 31.700 -0.704 0.000 0.848 31 L N 2.371 123.204 121.223 -0.651 0.000 2.446 31 L HA 0.113 4.423 4.340 -0.050 0.000 0.219 31 L C 0.718 177.422 176.870 -0.277 0.000 1.116 31 L CA 0.820 55.402 54.840 -0.429 0.000 0.844 31 L CB -0.451 41.315 42.059 -0.488 0.000 0.970 31 L HN 0.410 nan 8.230 nan 0.000 0.457 32 F N -2.599 117.231 119.950 -0.201 0.000 2.831 32 F HA 0.587 5.110 4.527 -0.007 0.000 0.318 32 F C -0.552 175.164 175.800 -0.140 0.000 1.174 32 F CA -1.631 56.286 58.000 -0.140 0.000 0.918 32 F CB 0.782 39.711 39.000 -0.119 0.000 1.364 32 F HN -0.285 nan 8.300 nan 0.000 0.475 33 E N 0.321 120.659 120.200 0.229 0.000 2.243 33 E HA 0.633 4.953 4.350 -0.050 0.000 0.260 33 E C -1.406 175.288 176.600 0.156 0.000 0.985 33 E CA -1.275 55.189 56.400 0.107 0.000 0.858 33 E CB 2.253 31.985 29.700 0.053 0.000 1.210 33 E HN 0.636 nan 8.360 nan 0.000 0.411 34 K N -0.326 120.124 120.400 0.084 0.000 2.512 34 K HA 0.403 4.693 4.320 -0.050 0.000 0.263 34 K C -0.966 175.658 176.600 0.040 0.000 0.966 34 K CA -0.919 55.413 56.287 0.074 0.000 0.851 34 K CB 1.565 34.119 32.500 0.091 0.000 1.395 34 K HN 0.261 nan 8.250 nan 0.000 0.440 35 E N 1.304 121.522 120.200 0.029 0.000 2.418 35 E HA -0.015 4.305 4.350 -0.050 0.000 0.261 35 E C -0.776 175.837 176.600 0.021 0.000 1.070 35 E CA -0.235 56.176 56.400 0.019 0.000 0.931 35 E CB 0.622 30.329 29.700 0.012 0.000 0.954 35 E HN 0.334 nan 8.360 nan 0.000 0.439 36 K N 0.795 121.205 120.400 0.017 0.000 2.412 36 K HA 0.119 4.409 4.320 -0.050 0.000 0.284 36 K C 0.410 177.019 176.600 0.015 0.000 1.046 36 K CA 0.918 57.215 56.287 0.016 0.000 0.999 36 K CB 0.090 32.598 32.500 0.013 0.000 0.941 36 K HN 0.716 nan 8.250 nan 0.000 0.474 37 G N 2.286 111.097 108.800 0.018 0.000 2.204 37 G HA2 -0.251 3.679 3.960 -0.050 0.000 0.244 37 G HA3 -0.251 3.679 3.960 -0.050 0.000 0.244 37 G C -0.163 174.747 174.900 0.017 0.000 1.062 37 G CA 0.295 45.404 45.100 0.016 0.000 0.798 37 G HN 0.648 nan 8.290 nan 0.000 0.496 38 S N -0.903 114.811 115.700 0.023 0.000 2.565 38 S HA 0.585 5.025 4.470 -0.050 0.000 0.290 38 S C 1.246 175.864 174.600 0.029 0.000 1.150 38 S CA -0.075 58.140 58.200 0.025 0.000 1.058 38 S CB 1.290 64.508 63.200 0.030 0.000 1.032 38 S HN 0.250 nan 8.310 nan 0.000 0.510 39 N N 1.908 120.624 118.700 0.026 0.000 2.446 39 N HA -0.023 4.687 4.740 -0.050 0.000 0.179 39 N C 0.624 176.157 175.510 0.040 0.000 1.054 39 N CA 0.627 53.694 53.050 0.028 0.000 0.905 39 N CB -0.452 38.047 38.487 0.019 0.000 0.973 39 N HN 0.637 nan 8.380 nan 0.000 0.448 40 V N 0.124 120.068 119.914 0.050 0.000 2.763 40 V HA 0.142 4.232 4.120 -0.050 0.000 0.306 40 V C 0.142 176.292 176.094 0.094 0.000 1.059 40 V CA -0.457 61.888 62.300 0.074 0.000 1.138 40 V CB 0.402 32.280 31.823 0.091 0.000 0.940 40 V HN -0.061 nan 8.190 nan 0.000 0.489 41 K N 4.645 125.107 120.400 0.104 0.000 2.268 41 K HA 0.450 4.740 4.320 -0.050 0.000 0.276 41 K C -0.539 176.134 176.600 0.122 0.000 1.080 41 K CA -0.516 55.836 56.287 0.108 0.000 0.910 41 K CB 1.324 33.879 32.500 0.092 0.000 1.163 41 K HN 0.685 nan 8.250 nan 0.000 0.465 42 V N 2.478 122.436 119.914 0.074 0.000 2.585 42 V HA 0.030 4.120 4.120 -0.050 0.000 0.296 42 V C 0.846 176.786 176.094 -0.258 0.000 1.035 42 V CA -0.529 61.659 62.300 -0.187 0.000 1.084 42 V CB 0.731 32.340 31.823 -0.357 0.000 0.953 42 V HN 0.772 nan 8.190 nan 0.000 0.483 43 A N 5.441 127.904 122.820 -0.595 0.000 2.450 43 A HA 0.487 4.777 4.320 -0.050 0.000 0.255 43 A C -0.733 176.462 177.584 -0.648 0.000 1.096 43 A CA 0.031 51.687 52.037 -0.635 0.000 0.778 43 A CB -0.180 18.136 19.000 -1.140 0.000 1.031 43 A HN 0.742 nan 8.150 nan 0.000 0.494 44 Y N 0.817 120.923 120.300 -0.324 0.000 2.352 44 Y HA 0.519 5.040 4.550 -0.048 0.000 0.339 44 Y C 0.971 176.832 175.900 -0.065 0.000 0.992 44 Y CA -0.135 57.858 58.100 -0.179 0.000 1.100 44 Y CB 2.316 40.729 38.460 -0.078 0.000 1.192 44 Y HN 0.809 nan 8.280 nan 0.000 0.458 45 G N 1.531 110.391 108.800 0.100 0.000 2.356 45 G HA2 0.487 4.416 3.960 -0.050 0.000 0.322 45 G HA3 0.487 4.416 3.960 -0.050 0.000 0.322 45 G C -0.948 174.134 174.900 0.304 0.000 1.125 45 G CA -0.624 44.579 45.100 0.171 0.000 0.885 45 G HN 0.536 nan 8.290 nan 0.000 0.467 46 S N -0.349 115.477 115.700 0.210 0.000 2.578 46 S HA 0.806 5.246 4.470 -0.050 0.000 0.283 46 S C 0.151 174.796 174.600 0.075 0.000 1.195 46 S CA -0.254 57.996 58.200 0.083 0.000 1.050 46 S CB 1.709 64.877 63.200 -0.053 0.000 1.012 46 S HN 1.272 nan 8.310 nan 0.000 0.511 47 A N 1.700 124.448 122.820 -0.120 0.000 2.574 47 A HA 0.730 5.019 4.320 -0.050 0.000 0.297 47 A C -1.332 176.085 177.584 -0.278 0.000 1.062 47 A CA -0.799 51.108 52.037 -0.218 0.000 0.686 47 A CB 0.579 19.426 19.000 -0.256 0.000 1.285 47 A HN 0.566 nan 8.150 nan 0.000 0.403 48 F N 1.291 121.226 119.950 -0.026 0.000 2.456 48 F HA 0.441 4.938 4.527 -0.049 0.000 0.358 48 F C 0.581 176.344 175.800 -0.062 0.000 1.095 48 F CA 0.105 58.085 58.000 -0.034 0.000 1.216 48 F CB 0.619 39.611 39.000 -0.014 0.000 1.125 48 F HN 0.352 nan 8.300 nan 0.000 0.549 49 L N 4.750 126.034 121.223 0.102 0.000 2.357 49 L HA 0.438 4.748 4.340 -0.050 0.000 0.273 49 L C -2.057 174.781 176.870 -0.053 0.000 1.080 49 L CA -1.990 52.833 54.840 -0.028 0.000 0.803 49 L CB 0.931 42.941 42.059 -0.080 0.000 1.174 49 L HN 0.378 nan 8.230 nan 0.000 0.443 50 P HA 0.089 nan 4.420 nan 0.000 0.272 50 P C -0.282 176.866 177.300 -0.254 0.000 1.240 50 P CA -0.394 62.590 63.100 -0.193 0.000 0.791 50 P CB 0.572 32.102 31.700 -0.283 0.000 0.978 51 D N 0.305 120.656 120.400 -0.081 0.000 2.182 51 D HA -0.152 4.458 4.640 -0.050 0.000 0.201 51 D C 1.459 177.754 176.300 -0.008 0.000 0.986 51 D CA 1.446 55.438 54.000 -0.014 0.000 0.847 51 D CB -0.630 40.210 40.800 0.067 0.000 0.942 51 D HN 0.519 nan 8.370 nan 0.000 0.467 52 F N -0.138 119.822 119.950 0.017 0.000 2.661 52 F HA 0.229 4.726 4.527 -0.050 0.000 0.298 52 F C 0.806 176.617 175.800 0.019 0.000 1.137 52 F CA -0.430 57.579 58.000 0.015 0.000 1.454 52 F CB -0.617 38.390 39.000 0.011 0.000 1.103 52 F HN -0.250 nan 8.300 nan 0.000 0.577 53 I N 2.421 122.740 120.570 -0.419 0.000 2.529 53 I HA 0.095 4.234 4.170 -0.050 0.000 0.284 53 I C -0.071 175.994 176.117 -0.087 0.000 1.082 53 I CA 0.014 61.157 61.300 -0.261 0.000 1.406 53 I CB 0.655 38.429 38.000 -0.377 0.000 1.405 53 I HN 0.176 nan 8.210 nan 0.000 0.548 54 Q N 5.904 125.690 119.800 -0.024 0.000 2.399 54 Q HA 0.521 4.831 4.340 -0.050 0.000 0.276 54 Q C -0.756 175.241 176.000 -0.004 0.000 1.098 54 Q CA -1.102 54.699 55.803 -0.002 0.000 0.827 54 Q CB 2.271 31.025 28.738 0.026 0.000 1.386 54 Q HN 0.488 nan 8.270 nan 0.000 0.443 55 L N 0.727 121.948 121.223 -0.003 0.000 2.525 55 L HA 0.099 4.409 4.340 -0.050 0.000 0.278 55 L C 1.318 178.190 176.870 0.004 0.000 1.218 55 L CA 1.337 56.175 54.840 -0.003 0.000 0.878 55 L CB -0.393 41.664 42.059 -0.003 0.000 1.127 55 L HN 1.103 nan 8.230 nan 0.000 0.492 56 G N 1.620 110.422 108.800 0.002 0.000 2.279 56 G HA2 -0.222 3.708 3.960 -0.050 0.000 0.223 56 G HA3 -0.222 3.708 3.960 -0.050 0.000 0.223 56 G C 0.169 175.076 174.900 0.012 0.000 1.015 56 G CA -0.247 44.857 45.100 0.007 0.000 0.621 56 G HN 0.602 nan 8.290 nan 0.000 0.506 57 D N 1.685 122.095 120.400 0.016 0.000 2.423 57 D HA 0.473 5.083 4.640 -0.050 0.000 0.238 57 D C 0.345 176.653 176.300 0.012 0.000 1.142 57 D CA 0.924 54.940 54.000 0.027 0.000 0.884 57 D CB 0.959 41.775 40.800 0.026 0.000 1.199 57 D HN 0.159 nan 8.370 nan 0.000 0.438 58 T N 1.094 115.661 114.554 0.022 0.000 2.779 58 T HA 0.493 4.813 4.350 -0.050 0.000 0.280 58 T C 0.006 174.714 174.700 0.014 0.000 0.987 58 T CA -0.756 61.351 62.100 0.010 0.000 0.966 58 T CB 1.058 69.931 68.868 0.009 0.000 0.933 58 T HN 0.218 nan 8.240 nan 0.000 0.442 59 V N 1.011 120.920 119.914 -0.008 0.000 2.864 59 V HA 0.831 4.921 4.120 -0.050 0.000 0.314 59 V C -0.246 175.830 176.094 -0.030 0.000 1.073 59 V CA -0.830 61.460 62.300 -0.018 0.000 0.956 59 V CB 2.044 33.836 31.823 -0.051 0.000 1.023 59 V HN 0.735 nan 8.190 nan 0.000 0.435 60 T N 2.905 117.443 114.554 -0.027 0.000 2.756 60 T HA 0.600 4.920 4.350 -0.050 0.000 0.290 60 T C -0.362 174.286 174.700 -0.086 0.000 0.985 60 T CA -0.245 61.831 62.100 -0.041 0.000 0.955 60 T CB 1.205 70.068 68.868 -0.009 0.000 0.930 60 T HN 0.685 nan 8.240 nan 0.000 0.451 61 V N 3.386 123.203 119.914 -0.161 0.000 2.394 61 V HA 0.688 4.778 4.120 -0.050 0.000 0.282 61 V C 0.091 176.028 176.094 -0.262 0.000 1.031 61 V CA -0.436 61.676 62.300 -0.315 0.000 0.881 61 V CB 1.605 33.063 31.823 -0.608 0.000 0.982 61 V HN 0.880 nan 8.190 nan 0.000 0.451 62 S N 3.154 118.766 115.700 -0.146 0.000 2.575 62 S HA 0.909 5.349 4.470 -0.050 0.000 0.278 62 S C -0.213 174.481 174.600 0.157 0.000 1.139 62 S CA 0.391 58.619 58.200 0.046 0.000 0.954 62 S CB 1.446 64.673 63.200 0.045 0.000 1.054 62 S HN 1.472 nan 8.310 nan 0.000 0.483 63 G N 3.714 112.685 108.800 0.286 0.000 2.351 63 G HA2 0.232 4.162 3.960 -0.050 0.000 0.279 63 G HA3 0.232 4.162 3.960 -0.050 0.000 0.279 63 G C -1.703 173.341 174.900 0.240 0.000 1.297 63 G CA -0.867 44.390 45.100 0.262 0.000 0.886 63 G HN 0.879 nan 8.290 nan 0.000 0.493 64 R N -0.911 119.682 120.500 0.155 0.000 2.528 64 R HA 0.769 5.079 4.340 -0.050 0.000 0.271 64 R C -0.883 175.363 176.300 -0.090 0.000 1.056 64 R CA -0.727 55.395 56.100 0.037 0.000 1.117 64 R CB 1.743 32.069 30.300 0.044 0.000 1.085 64 R HN 0.359 nan 8.270 nan 0.000 0.530 65 V N 1.311 121.114 119.914 -0.184 0.000 2.588 65 V HA 0.255 4.344 4.120 -0.050 0.000 0.304 65 V C -0.444 175.585 176.094 -0.109 0.000 1.042 65 V CA -0.767 61.358 62.300 -0.291 0.000 0.877 65 V CB 1.598 33.153 31.823 -0.446 0.000 0.996 65 V HN 0.718 nan 8.190 nan 0.000 0.425 66 Q N 2.481 122.231 119.800 -0.084 0.000 2.312 66 Q HA 0.769 5.078 4.340 -0.050 0.000 0.263 66 Q C -0.554 175.411 176.000 -0.059 0.000 0.995 66 Q CA -0.659 55.116 55.803 -0.046 0.000 0.853 66 Q CB 2.010 30.722 28.738 -0.044 0.000 1.300 66 Q HN 0.921 nan 8.270 nan 0.000 0.448 67 A N 3.506 126.284 122.820 -0.070 0.000 2.274 67 A HA 0.538 4.827 4.320 -0.050 0.000 0.309 67 A C -0.865 176.610 177.584 -0.182 0.000 1.226 67 A CA -0.437 51.468 52.037 -0.220 0.000 0.853 67 A CB 0.812 19.694 19.000 -0.196 0.000 1.146 67 A HN 0.605 nan 8.150 nan 0.000 0.518 68 K N 1.506 121.772 120.400 -0.223 0.000 2.318 68 K HA 0.639 4.928 4.320 -0.050 0.000 0.249 68 K C -0.085 176.434 176.600 -0.134 0.000 0.942 68 K CA 0.263 56.467 56.287 -0.137 0.000 0.808 68 K CB 1.461 33.898 32.500 -0.106 0.000 1.189 68 K HN 0.775 nan 8.250 nan 0.000 0.428 69 E N 0.489 120.641 120.200 -0.079 0.000 2.216 69 E HA 0.452 4.772 4.350 -0.050 0.000 0.279 69 E C -0.892 175.693 176.600 -0.025 0.000 0.997 69 E CA -0.619 55.750 56.400 -0.052 0.000 0.817 69 E CB 1.623 31.302 29.700 -0.035 0.000 1.096 69 E HN 0.458 nan 8.360 nan 0.000 0.393 70 S N 1.626 117.329 115.700 0.005 0.000 2.461 70 S HA 0.578 5.018 4.470 -0.050 0.000 0.216 70 S C 0.747 175.400 174.600 0.087 0.000 1.201 70 S CA 0.685 58.902 58.200 0.028 0.000 1.171 70 S CB -0.459 62.747 63.200 0.010 0.000 1.169 70 S HN 2.165 nan 8.310 nan 0.000 0.456 71 G N 4.078 112.918 108.800 0.068 0.000 2.557 71 G HA2 -0.300 3.630 3.960 -0.050 0.000 0.292 71 G HA3 -0.300 3.630 3.960 -0.050 0.000 0.292 71 G C 0.494 175.443 174.900 0.081 0.000 1.162 71 G CA 0.642 45.800 45.100 0.096 0.000 0.964 71 G HN 0.663 nan 8.290 nan 0.000 0.541 72 E N -0.354 119.911 120.200 0.108 0.000 2.460 72 E HA 0.247 4.566 4.350 -0.050 0.000 0.200 72 E C -0.077 176.458 176.600 -0.109 0.000 1.011 72 E CA -0.337 56.038 56.400 -0.042 0.000 0.912 72 E CB 0.251 29.868 29.700 -0.138 0.000 0.953 72 E HN 0.503 nan 8.360 nan 0.000 0.494 73 Y N 0.298 120.586 120.300 -0.021 0.000 2.335 73 Y HA 0.225 4.746 4.550 -0.049 0.000 0.331 73 Y C -0.001 175.866 175.900 -0.056 0.000 1.094 73 Y CA -0.787 57.298 58.100 -0.025 0.000 1.253 73 Y CB 1.263 39.709 38.460 -0.022 0.000 1.203 73 Y HN -0.261 nan 8.280 nan 0.000 0.508 74 V N 4.809 124.749 119.914 0.044 0.000 2.394 74 V HA 0.212 4.302 4.120 -0.050 0.000 0.282 74 V C -0.212 175.778 176.094 -0.172 0.000 1.031 74 V CA -1.057 61.175 62.300 -0.112 0.000 0.881 74 V CB 0.983 32.695 31.823 -0.185 0.000 0.982 74 V HN 0.767 nan 8.190 nan 0.000 0.451 75 N N 3.442 122.000 118.700 -0.238 0.000 2.430 75 N HA 0.446 5.156 4.740 -0.050 0.000 0.292 75 N C -1.405 173.870 175.510 -0.392 0.000 1.051 75 N CA -0.298 52.635 53.050 -0.196 0.000 0.917 75 N CB 1.934 40.362 38.487 -0.097 0.000 1.164 75 N HN 0.540 nan 8.380 nan 0.000 0.484 76 Y N 0.925 121.207 120.300 -0.029 0.000 2.334 76 Y HA 0.342 4.860 4.550 -0.052 0.000 0.336 76 Y C 0.161 176.001 175.900 -0.099 0.000 0.960 76 Y CA -0.835 57.218 58.100 -0.078 0.000 1.164 76 Y CB 1.050 39.456 38.460 -0.091 0.000 1.155 76 Y HN 0.257 nan 8.280 nan 0.000 0.478 77 N N 3.016 121.705 118.700 -0.019 0.000 2.321 77 N HA 0.335 5.045 4.740 -0.050 0.000 0.299 77 N C -1.240 174.203 175.510 -0.112 0.000 1.048 77 N CA -0.741 52.284 53.050 -0.043 0.000 0.836 77 N CB 1.579 40.028 38.487 -0.063 0.000 1.269 77 N HN 0.402 nan 8.380 nan 0.000 0.486 78 F N 0.636 120.555 119.950 -0.051 0.000 2.495 78 F HA 0.094 4.592 4.527 -0.048 0.000 0.365 78 F C 0.879 176.639 175.800 -0.067 0.000 1.090 78 F CA -0.413 57.566 58.000 -0.036 0.000 1.235 78 F CB 0.600 39.582 39.000 -0.030 0.000 1.119 78 F HN 0.062 nan 8.300 nan 0.000 0.562 79 V N 5.687 125.660 119.914 0.098 0.000 2.320 79 V HA 0.137 4.227 4.120 -0.050 0.000 0.265 79 V C -0.460 175.719 176.094 0.142 0.000 1.048 79 V CA -0.888 61.413 62.300 0.002 0.000 0.865 79 V CB -0.731 31.112 31.823 0.034 0.000 1.043 79 V HN 0.729 nan 8.190 nan 0.000 0.474 80 F N 4.268 124.317 119.950 0.165 0.000 2.969 80 F HA -0.147 4.350 4.527 -0.050 0.000 0.273 80 F C -1.001 174.876 175.800 0.129 0.000 0.986 80 F CA -0.178 57.906 58.000 0.140 0.000 0.926 80 F CB -1.880 37.181 39.000 0.101 0.000 0.887 80 F HN 0.447 nan 8.300 nan 0.000 0.816 81 P HA 0.237 nan 4.420 nan 0.000 0.274 81 P C 0.082 177.457 177.300 0.125 0.000 1.256 81 P CA -0.215 62.997 63.100 0.186 0.000 0.795 81 P CB 0.754 32.503 31.700 0.082 0.000 1.038 82 T N 0.252 114.856 114.554 0.082 0.000 2.832 82 T HA 0.326 4.646 4.350 -0.050 0.000 0.296 82 T C -0.031 174.673 174.700 0.007 0.000 0.968 82 T CA -0.216 61.918 62.100 0.056 0.000 1.107 82 T CB 0.279 69.179 68.868 0.053 0.000 0.916 82 T HN 0.126 nan 8.240 nan 0.000 0.517 83 V N 4.770 124.695 119.914 0.018 0.000 2.444 83 V HA 0.489 4.578 4.120 -0.050 0.000 0.294 83 V C -0.084 176.029 176.094 0.032 0.000 1.022 83 V CA -0.863 61.430 62.300 -0.012 0.000 0.850 83 V CB 1.391 33.194 31.823 -0.032 0.000 0.992 83 V HN 0.978 nan 8.190 nan 0.000 0.426 84 E N 3.619 123.837 120.200 0.030 0.000 2.317 84 E HA 0.582 4.902 4.350 -0.050 0.000 0.270 84 E C -1.190 175.458 176.600 0.080 0.000 0.885 84 E CA -1.146 55.302 56.400 0.079 0.000 0.760 84 E CB 2.972 32.714 29.700 0.070 0.000 1.227 84 E HN 0.486 nan 8.360 nan 0.000 0.434 85 K N 2.001 122.488 120.400 0.144 0.000 2.172 85 K HA 0.314 4.604 4.320 -0.050 0.000 0.276 85 K C -0.874 175.806 176.600 0.133 0.000 1.013 85 K CA -0.641 55.733 56.287 0.144 0.000 0.913 85 K CB 1.400 34.048 32.500 0.247 0.000 1.055 85 K HN 0.420 nan 8.250 nan 0.000 0.461 86 V N 5.009 124.990 119.914 0.113 0.000 2.509 86 V HA 0.198 4.287 4.120 -0.050 0.000 0.284 86 V C -0.229 175.975 176.094 0.182 0.000 1.047 86 V CA -0.703 61.669 62.300 0.120 0.000 0.952 86 V CB 0.647 32.509 31.823 0.065 0.000 0.988 86 V HN 0.629 nan 8.190 nan 0.000 0.469 87 F N 6.518 126.485 119.950 0.028 0.000 2.421 87 F HA 0.574 5.071 4.527 -0.051 0.000 0.358 87 F C -0.310 175.501 175.800 0.018 0.000 1.115 87 F CA -1.068 56.947 58.000 0.025 0.000 1.160 87 F CB 0.355 39.367 39.000 0.020 0.000 1.123 87 F HN 0.203 nan 8.300 nan 0.000 0.508 88 I N 5.679 125.980 120.570 -0.448 0.000 2.433 88 I HA 0.314 4.454 4.170 -0.050 0.000 0.292 88 I C 0.252 175.995 176.117 -0.622 0.000 1.001 88 I CA -0.441 60.600 61.300 -0.432 0.000 1.119 88 I CB 1.463 39.358 38.000 -0.175 0.000 1.289 88 I HN 0.634 nan 8.210 nan 0.000 0.438 89 T N 0.000 114.249 114.554 -0.508 0.000 3.816 89 T HA 0.000 4.320 4.350 -0.050 0.000 0.228 89 T CA 0.000 61.889 62.100 -0.352 0.000 1.349 89 T CB 0.000 68.684 68.868 -0.306 0.000 0.612 89 T HN 0.000 nan 8.240 nan 0.000 0.658