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 3jrd_1_A DATA FIRST_RESID 8 DATA SEQUENCE SDVLTVSTVN SQDQVTQKPL RDSVKQALKN YFAQLNGQDV NDLYELVLAE DATA SEQUENCE VEQPLLDMVM QYTRGNQTRA ALMMGINRGT LRKKLKKYGM N 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.597 174.600 -0.005 0.000 1.055 8 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 8 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 9 D N 1.251 121.647 120.400 -0.007 0.000 2.855 9 D HA 0.516 5.158 4.640 0.003 0.000 0.241 9 D C 0.788 177.081 176.300 -0.012 0.000 1.277 9 D CA 0.166 54.161 54.000 -0.008 0.000 0.918 9 D CB 2.173 42.969 40.800 -0.007 0.000 1.462 9 D HN 0.413 nan 8.370 nan 0.000 0.559 10 V N 1.686 121.591 119.914 -0.015 0.000 3.174 10 V HA 0.389 4.511 4.120 0.003 0.000 0.254 10 V C 0.606 176.685 176.094 -0.025 0.000 1.120 10 V CA 0.439 62.727 62.300 -0.020 0.000 1.114 10 V CB -0.385 31.425 31.823 -0.023 0.000 0.756 10 V HN 0.428 nan 8.190 nan 0.000 0.467 11 L N 3.071 124.280 121.223 -0.024 0.000 2.277 11 L HA 0.682 5.024 4.340 0.003 0.000 0.284 11 L C 0.000 176.856 176.870 -0.024 0.000 1.028 11 L CA 0.400 55.223 54.840 -0.028 0.000 0.835 11 L CB 1.278 43.320 42.059 -0.029 0.000 1.215 11 L HN 0.550 nan 8.230 nan 0.000 0.425 12 T N 1.004 115.543 114.554 -0.024 0.000 2.853 12 T HA 0.737 5.089 4.350 0.003 0.000 0.311 12 T C -0.745 173.942 174.700 -0.021 0.000 1.307 12 T CA -0.717 61.371 62.100 -0.020 0.000 1.019 12 T CB 2.003 70.862 68.868 -0.016 0.000 1.264 12 T HN 0.275 nan 8.240 nan 0.000 0.497 13 V N -0.636 119.266 119.914 -0.019 0.000 3.040 13 V HA 0.885 5.007 4.120 0.003 0.000 0.312 13 V C -0.262 175.822 176.094 -0.016 0.000 1.115 13 V CA -0.941 61.347 62.300 -0.020 0.000 0.998 13 V CB 1.802 33.612 31.823 -0.023 0.000 1.042 13 V HN 1.081 nan 8.190 nan 0.000 0.433 14 S N 2.364 118.054 115.700 -0.015 0.000 2.545 14 S HA 0.672 5.144 4.470 0.003 0.000 0.275 14 S C 0.233 174.826 174.600 -0.012 0.000 1.299 14 S CA 0.064 58.257 58.200 -0.012 0.000 1.048 14 S CB 0.912 64.105 63.200 -0.011 0.000 0.938 14 S HN 1.368 nan 8.310 nan 0.000 0.496 15 T N -0.677 113.871 114.554 -0.010 0.000 2.893 15 T HA 0.692 5.044 4.350 0.003 0.000 0.293 15 T C -0.477 174.218 174.700 -0.007 0.000 1.027 15 T CA -0.907 61.188 62.100 -0.009 0.000 0.988 15 T CB 1.086 69.949 68.868 -0.008 0.000 1.043 15 T HN 0.561 nan 8.240 nan 0.000 0.461 16 V N 1.468 121.378 119.914 -0.006 0.000 2.581 16 V HA 0.841 4.963 4.120 0.003 0.000 0.303 16 V C -0.440 175.651 176.094 -0.004 0.000 1.041 16 V CA -1.150 61.147 62.300 -0.005 0.000 0.907 16 V CB 0.994 32.814 31.823 -0.005 0.000 0.994 16 V HN 1.150 nan 8.190 nan 0.000 0.442 17 N N 2.229 120.927 118.700 -0.003 0.000 2.485 17 N HA 0.405 5.147 4.740 0.003 0.000 0.280 17 N C 1.069 176.578 175.510 -0.002 0.000 1.205 17 N CA -0.223 52.826 53.050 -0.003 0.000 0.959 17 N CB 1.304 39.789 38.487 -0.002 0.000 1.206 17 N HN 0.748 nan 8.380 nan 0.000 0.545 18 S N -0.973 114.726 115.700 -0.002 0.000 2.420 18 S HA -0.266 4.206 4.470 0.003 0.000 0.237 18 S C 1.106 175.706 174.600 -0.001 0.000 1.023 18 S CA 1.002 59.201 58.200 -0.001 0.000 0.991 18 S CB -0.668 62.531 63.200 -0.001 0.000 0.792 18 S HN 0.696 nan 8.310 nan 0.000 0.488 19 Q N 0.756 120.555 119.800 -0.001 0.000 2.387 19 Q HA 0.033 4.375 4.340 0.003 0.000 0.211 19 Q C -0.581 175.418 176.000 -0.002 0.000 0.952 19 Q CA 0.113 55.915 55.803 -0.001 0.000 0.957 19 Q CB -0.248 28.490 28.738 -0.001 0.000 1.002 19 Q HN 0.456 nan 8.270 nan 0.000 0.502 20 D N 1.108 121.507 120.400 -0.002 0.000 2.751 20 D HA -0.179 4.463 4.640 0.003 0.000 0.233 20 D C -0.687 175.612 176.300 -0.003 0.000 1.149 20 D CA 1.064 55.062 54.000 -0.002 0.000 0.682 20 D CB -0.936 39.863 40.800 -0.002 0.000 1.068 20 D HN 0.475 nan 8.370 nan 0.000 0.429 21 Q N -0.162 119.636 119.800 -0.003 0.000 2.278 21 Q HA 0.512 4.854 4.340 0.003 0.000 0.257 21 Q C 0.219 176.217 176.000 -0.003 0.000 0.928 21 Q CA -0.637 55.164 55.803 -0.003 0.000 0.932 21 Q CB 2.183 30.920 28.738 -0.002 0.000 1.221 21 Q HN -0.026 nan 8.270 nan 0.000 0.434 22 V N 1.979 121.891 119.914 -0.004 0.000 2.834 22 V HA 0.518 4.640 4.120 0.003 0.000 0.301 22 V C 0.240 176.331 176.094 -0.005 0.000 1.066 22 V CA -0.053 62.244 62.300 -0.005 0.000 1.052 22 V CB 1.655 33.475 31.823 -0.005 0.000 1.021 22 V HN 0.874 nan 8.190 nan 0.000 0.480 23 T N 2.448 116.999 114.554 -0.006 0.000 2.977 23 T HA 0.292 4.644 4.350 0.003 0.000 0.345 23 T C -1.452 173.244 174.700 -0.007 0.000 1.562 23 T CA -0.699 61.398 62.100 -0.005 0.000 1.090 23 T CB 1.729 70.594 68.868 -0.004 0.000 1.383 23 T HN 0.554 nan 8.240 nan 0.000 0.484 24 Q N 2.611 122.407 119.800 -0.007 0.000 2.259 24 Q HA 0.528 4.870 4.340 0.003 0.000 0.246 24 Q C -0.480 175.515 176.000 -0.008 0.000 0.920 24 Q CA -0.322 55.475 55.803 -0.008 0.000 0.895 24 Q CB 1.657 30.389 28.738 -0.009 0.000 1.220 24 Q HN 0.691 nan 8.270 nan 0.000 0.439 25 K N 2.445 122.839 120.400 -0.010 0.000 2.565 25 K HA 0.426 4.748 4.320 0.003 0.000 0.251 25 K C -2.816 173.777 176.600 -0.011 0.000 0.956 25 K CA -1.697 54.584 56.287 -0.009 0.000 0.809 25 K CB 1.845 34.339 32.500 -0.009 0.000 1.267 25 K HN 0.199 nan 8.250 nan 0.000 0.438 26 P HA -0.083 nan 4.420 nan 0.000 0.267 26 P C 0.468 177.759 177.300 -0.015 0.000 1.201 26 P CA -0.270 62.823 63.100 -0.012 0.000 0.775 26 P CB 0.513 32.209 31.700 -0.008 0.000 0.854 27 L N 3.367 124.579 121.223 -0.019 0.000 2.156 27 L HA -0.099 4.243 4.340 0.003 0.000 0.208 27 L C 2.432 179.289 176.870 -0.022 0.000 1.095 27 L CA 1.511 56.337 54.840 -0.024 0.000 0.770 27 L CB -0.788 41.253 42.059 -0.029 0.000 0.914 27 L HN 0.303 nan 8.230 nan 0.000 0.439 28 R N -1.286 119.205 120.500 -0.015 0.000 2.159 28 R HA -0.170 4.172 4.340 0.003 0.000 0.237 28 R C 1.435 177.730 176.300 -0.008 0.000 1.131 28 R CA 1.855 57.949 56.100 -0.010 0.000 0.982 28 R CB -0.818 29.480 30.300 -0.003 0.000 0.868 28 R HN 0.253 nan 8.270 nan 0.000 0.453 29 D N 0.453 120.847 120.400 -0.009 0.000 2.183 29 D HA -0.018 4.624 4.640 0.003 0.000 0.203 29 D C 1.684 177.977 176.300 -0.012 0.000 0.969 29 D CA 1.380 55.376 54.000 -0.006 0.000 0.842 29 D CB 0.051 40.848 40.800 -0.005 0.000 0.957 29 D HN 0.247 nan 8.370 nan 0.000 0.484 30 S N -0.445 115.244 115.700 -0.019 0.000 2.402 30 S HA -0.063 4.409 4.470 0.003 0.000 0.229 30 S C 2.162 176.741 174.600 -0.035 0.000 1.021 30 S CA 0.291 58.475 58.200 -0.027 0.000 0.974 30 S CB 0.032 63.213 63.200 -0.031 0.000 0.800 30 S HN 0.090 nan 8.310 nan 0.000 0.484 31 V N 1.718 121.611 119.914 -0.035 0.000 2.407 31 V HA -0.057 4.065 4.120 0.003 0.000 0.245 31 V C 2.369 178.439 176.094 -0.040 0.000 1.041 31 V CA 1.319 63.591 62.300 -0.046 0.000 1.040 31 V CB -0.387 31.412 31.823 -0.041 0.000 0.671 31 V HN 0.377 nan 8.190 nan 0.000 0.455 32 K N -0.455 119.934 120.400 -0.018 0.000 2.103 32 K HA -0.255 4.067 4.320 0.003 0.000 0.207 32 K C 2.276 178.868 176.600 -0.014 0.000 1.048 32 K CA 1.643 57.928 56.287 -0.003 0.000 0.930 32 K CB -0.086 32.421 32.500 0.011 0.000 0.716 32 K HN 0.455 nan 8.250 nan 0.000 0.444 33 Q N -0.253 119.534 119.800 -0.021 0.000 2.096 33 Q HA -0.076 4.266 4.340 0.003 0.000 0.197 33 Q C 1.987 177.963 176.000 -0.040 0.000 0.964 33 Q CA 1.083 56.873 55.803 -0.021 0.000 0.838 33 Q CB 0.010 28.738 28.738 -0.017 0.000 0.906 33 Q HN 0.308 nan 8.270 nan 0.000 0.444 34 A N 0.893 123.677 122.820 -0.060 0.000 1.917 34 A HA -0.180 4.143 4.320 0.003 0.000 0.219 34 A C 1.998 179.516 177.584 -0.111 0.000 1.182 34 A CA 1.280 53.267 52.037 -0.083 0.000 0.633 34 A CB -0.622 18.315 19.000 -0.106 0.000 0.819 34 A HN 0.409 nan 8.150 nan 0.000 0.448 35 L N -1.520 119.612 121.223 -0.152 0.000 2.341 35 L HA -0.023 4.319 4.340 0.003 0.000 0.214 35 L C 2.405 179.082 176.870 -0.322 0.000 1.115 35 L CA 0.796 55.454 54.840 -0.304 0.000 0.820 35 L CB -0.235 41.644 42.059 -0.299 0.000 0.944 35 L HN 0.305 nan 8.230 nan 0.000 0.452 36 K N 0.188 120.530 120.400 -0.097 0.000 2.147 36 K HA -0.181 4.141 4.320 0.003 0.000 0.205 36 K C 1.736 178.344 176.600 0.013 0.000 1.049 36 K CA 1.502 57.797 56.287 0.014 0.000 0.936 36 K CB -0.055 32.467 32.500 0.036 0.000 0.722 36 K HN 0.230 nan 8.250 nan 0.000 0.446 37 N N -0.413 118.275 118.700 -0.020 0.000 2.207 37 N HA -0.156 4.586 4.740 0.003 0.000 0.182 37 N C 1.686 177.221 175.510 0.041 0.000 1.020 37 N CA 0.532 53.590 53.050 0.013 0.000 0.858 37 N CB -0.041 38.450 38.487 0.007 0.000 0.991 37 N HN 0.109 nan 8.380 nan 0.000 0.427 38 Y N 0.566 120.747 120.300 -0.199 0.000 2.097 38 Y HA -0.187 4.363 4.550 0.001 0.000 0.282 38 Y C 1.440 177.306 175.900 -0.057 0.000 1.152 38 Y CA 1.667 59.650 58.100 -0.195 0.000 1.136 38 Y CB -0.806 37.438 38.460 -0.360 0.000 0.975 38 Y HN 0.136 nan 8.280 nan 0.000 0.498 39 F N -0.602 119.323 119.950 -0.041 0.000 2.206 39 F HA -0.088 4.437 4.527 -0.002 0.000 0.298 39 F C 2.604 178.346 175.800 -0.098 0.000 1.090 39 F CA 0.364 58.276 58.000 -0.147 0.000 1.323 39 F CB -0.637 38.329 39.000 -0.055 0.000 1.028 39 F HN 0.121 nan 8.300 nan 0.000 0.492 40 A N -0.030 122.879 122.820 0.149 0.000 1.892 40 A HA -0.238 4.084 4.320 0.003 0.000 0.218 40 A C 2.079 179.687 177.584 0.038 0.000 1.188 40 A CA 1.621 53.707 52.037 0.081 0.000 0.631 40 A CB -0.591 18.446 19.000 0.062 0.000 0.822 40 A HN 0.291 nan 8.150 nan 0.000 0.447 41 Q N -0.525 119.290 119.800 0.024 0.000 2.389 41 Q HA 0.235 4.577 4.340 0.003 0.000 0.204 41 Q C 0.788 176.780 176.000 -0.014 0.000 0.944 41 Q CA 0.114 55.924 55.803 0.012 0.000 0.908 41 Q CB -0.345 28.412 28.738 0.032 0.000 1.002 41 Q HN 0.646 nan 8.270 nan 0.000 0.493 42 L N 1.063 122.253 121.223 -0.056 0.000 2.474 42 L HA 0.069 4.411 4.340 0.003 0.000 0.259 42 L C 0.471 177.320 176.870 -0.034 0.000 1.232 42 L CA 0.247 55.045 54.840 -0.070 0.000 0.821 42 L CB 0.235 42.216 42.059 -0.130 0.000 1.108 42 L HN 0.087 nan 8.230 nan 0.000 0.495 43 N N 0.359 119.039 118.700 -0.034 0.000 2.750 43 N HA 0.165 4.907 4.740 0.003 0.000 0.253 43 N C 0.259 175.750 175.510 -0.033 0.000 1.408 43 N CA 0.293 53.328 53.050 -0.025 0.000 0.780 43 N CB 1.204 39.681 38.487 -0.016 0.000 1.191 43 N HN 0.925 nan 8.380 nan 0.000 0.511 44 G N 1.470 110.242 108.800 -0.046 0.000 2.187 44 G HA2 -0.336 3.626 3.960 0.003 0.000 0.261 44 G HA3 -0.336 3.626 3.960 0.003 0.000 0.261 44 G C 0.043 174.918 174.900 -0.042 0.000 1.000 44 G CA 0.309 45.378 45.100 -0.051 0.000 0.718 44 G HN 0.534 nan 8.290 nan 0.000 0.519 45 Q N 1.308 121.083 119.800 -0.041 0.000 2.304 45 Q HA 0.363 4.705 4.340 0.003 0.000 0.260 45 Q C 0.378 176.361 176.000 -0.029 0.000 0.965 45 Q CA -0.100 55.686 55.803 -0.028 0.000 0.898 45 Q CB 0.904 29.627 28.738 -0.025 0.000 1.196 45 Q HN 0.642 nan 8.270 nan 0.000 0.402 46 D N 1.307 121.699 120.400 -0.013 0.000 2.472 46 D HA 0.014 4.656 4.640 0.003 0.000 0.237 46 D C -0.282 176.026 176.300 0.013 0.000 1.141 46 D CA -0.091 53.906 54.000 -0.005 0.000 0.875 46 D CB 0.663 41.464 40.800 0.002 0.000 1.192 46 D HN 0.077 nan 8.370 nan 0.000 0.450 47 V N 2.272 122.203 119.914 0.029 0.000 2.863 47 V HA 0.242 4.364 4.120 0.003 0.000 0.307 47 V C 1.192 177.339 176.094 0.089 0.000 1.061 47 V CA -0.683 61.671 62.300 0.090 0.000 1.024 47 V CB 1.264 33.181 31.823 0.156 0.000 1.049 47 V HN 0.723 nan 8.190 nan 0.000 0.471 48 N N 0.261 119.027 118.700 0.111 0.000 2.631 48 N HA 0.095 4.837 4.740 0.003 0.000 0.255 48 N C -0.404 175.169 175.510 0.105 0.000 1.037 48 N CA 0.122 53.226 53.050 0.090 0.000 0.919 48 N CB 0.899 39.429 38.487 0.071 0.000 1.708 48 N HN 0.673 nan 8.380 nan 0.000 0.530 49 D N 1.588 122.058 120.400 0.117 0.000 3.010 49 D HA 0.121 4.763 4.640 0.003 0.000 0.347 49 D C 0.904 177.280 176.300 0.126 0.000 1.340 49 D CA -0.226 53.844 54.000 0.117 0.000 0.858 49 D CB 0.833 41.686 40.800 0.088 0.000 1.111 49 D HN 0.106 nan 8.370 nan 0.000 0.482 50 L N 0.117 121.438 121.223 0.163 0.000 2.291 50 L HA -0.049 4.293 4.340 0.003 0.000 0.214 50 L C 1.633 178.567 176.870 0.106 0.000 1.120 50 L CA 1.440 56.372 54.840 0.154 0.000 0.799 50 L CB -0.394 41.809 42.059 0.240 0.000 0.925 50 L HN 0.182 nan 8.230 nan 0.000 0.446 51 Y N 0.083 120.417 120.300 0.057 0.000 2.184 51 Y HA -0.164 4.391 4.550 0.008 0.000 0.290 51 Y C 2.512 178.430 175.900 0.030 0.000 1.129 51 Y CA 1.892 60.017 58.100 0.041 0.000 1.144 51 Y CB 0.018 38.502 38.460 0.040 0.000 0.995 51 Y HN 0.292 nan 8.280 nan 0.000 0.513 52 E N 0.220 120.432 120.200 0.019 0.000 2.208 52 E HA -0.140 4.212 4.350 0.003 0.000 0.193 52 E C 1.989 178.538 176.600 -0.084 0.000 0.988 52 E CA 0.971 57.349 56.400 -0.038 0.000 0.828 52 E CB -0.553 29.187 29.700 0.066 0.000 0.763 52 E HN 0.504 nan 8.360 nan 0.000 0.478 53 L N -0.627 120.553 121.223 -0.071 0.000 2.027 53 L HA -0.055 4.287 4.340 0.003 0.000 0.206 53 L C 2.239 179.017 176.870 -0.154 0.000 1.074 53 L CA 1.382 56.166 54.840 -0.095 0.000 0.745 53 L CB -0.735 41.265 42.059 -0.098 0.000 0.898 53 L HN 0.052 nan 8.230 nan 0.000 0.433 54 V N -0.592 119.206 119.914 -0.193 0.000 2.307 54 V HA -0.246 3.876 4.120 0.003 0.000 0.245 54 V C 2.537 178.497 176.094 -0.224 0.000 1.045 54 V CA 1.798 63.974 62.300 -0.207 0.000 1.024 54 V CB -0.285 31.426 31.823 -0.187 0.000 0.651 54 V HN 0.510 nan 8.190 nan 0.000 0.449 55 L N 0.477 121.507 121.223 -0.322 0.000 2.042 55 L HA -0.131 4.211 4.340 0.003 0.000 0.210 55 L C 2.498 179.289 176.870 -0.130 0.000 1.076 55 L CA 2.381 57.057 54.840 -0.273 0.000 0.749 55 L CB -0.849 40.968 42.059 -0.403 0.000 0.893 55 L HN 0.280 nan 8.230 nan 0.000 0.432 56 A N -0.846 121.929 122.820 -0.076 0.000 1.892 56 A HA -0.326 3.996 4.320 0.003 0.000 0.218 56 A C 2.280 179.783 177.584 -0.134 0.000 1.188 56 A CA 2.150 54.193 52.037 0.011 0.000 0.631 56 A CB -0.745 18.283 19.000 0.047 0.000 0.822 56 A HN 0.584 nan 8.150 nan 0.000 0.447 57 E N -1.228 118.886 120.200 -0.142 0.000 2.481 57 E HA 0.081 4.433 4.350 0.003 0.000 0.195 57 E C 1.311 177.811 176.600 -0.166 0.000 1.047 57 E CA 0.575 56.878 56.400 -0.161 0.000 0.867 57 E CB 0.131 29.743 29.700 -0.146 0.000 0.858 57 E HN 0.313 nan 8.360 nan 0.000 0.513 58 V N -0.193 119.624 119.914 -0.161 0.000 3.048 58 V HA -0.015 4.107 4.120 0.003 0.000 0.241 58 V C 1.773 177.781 176.094 -0.143 0.000 1.129 58 V CA 0.726 62.944 62.300 -0.136 0.000 1.128 58 V CB 0.099 31.855 31.823 -0.111 0.000 0.849 58 V HN 0.185 nan 8.190 nan 0.000 0.475 59 E N 0.174 120.282 120.200 -0.154 0.000 2.038 59 E HA -0.297 4.055 4.350 0.003 0.000 0.195 59 E C 2.253 178.691 176.600 -0.270 0.000 1.000 59 E CA 1.780 58.090 56.400 -0.149 0.000 0.803 59 E CB -0.105 29.577 29.700 -0.029 0.000 0.750 59 E HN 0.622 nan 8.360 nan 0.000 0.448 60 Q N -0.283 119.220 119.800 -0.494 0.000 2.045 60 Q HA -0.168 4.174 4.340 0.003 0.000 0.206 60 Q C -0.645 175.221 176.000 -0.223 0.000 0.991 60 Q CA 1.862 57.386 55.803 -0.465 0.000 0.851 60 Q CB -0.958 27.466 28.738 -0.522 0.000 0.911 60 Q HN 0.296 nan 8.270 nan 0.000 0.418 61 P HA -0.144 nan 4.420 nan 0.000 0.220 61 P C 1.203 178.450 177.300 -0.088 0.000 1.148 61 P CA 0.799 63.831 63.100 -0.113 0.000 0.803 61 P CB 0.001 31.639 31.700 -0.103 0.000 0.782 62 L N -0.842 120.325 121.223 -0.093 0.000 2.027 62 L HA -0.097 4.245 4.340 0.003 0.000 0.206 62 L C 2.164 179.006 176.870 -0.048 0.000 1.074 62 L CA 1.778 56.578 54.840 -0.066 0.000 0.745 62 L CB -1.395 40.629 42.059 -0.058 0.000 0.898 62 L HN -0.139 nan 8.230 nan 0.000 0.433 63 L N -0.762 120.430 121.223 -0.052 0.000 2.056 63 L HA -0.212 4.130 4.340 0.003 0.000 0.207 63 L C 2.168 179.031 176.870 -0.012 0.000 1.078 63 L CA 1.553 56.382 54.840 -0.018 0.000 0.749 63 L CB -0.703 41.355 42.059 -0.002 0.000 0.901 63 L HN 0.274 nan 8.230 nan 0.000 0.433 64 D N -0.427 119.953 120.400 -0.033 0.000 2.087 64 D HA -0.219 4.424 4.640 0.003 0.000 0.192 64 D C 2.292 178.592 176.300 -0.000 0.000 0.993 64 D CA 1.391 55.380 54.000 -0.018 0.000 0.828 64 D CB 0.004 40.783 40.800 -0.034 0.000 0.968 64 D HN 0.105 nan 8.370 nan 0.000 0.448 65 M N 0.318 119.912 119.600 -0.011 0.000 2.213 65 M HA -0.079 4.403 4.480 0.003 0.000 0.263 65 M C 2.303 178.620 176.300 0.028 0.000 1.062 65 M CA 0.835 56.136 55.300 0.001 0.000 1.105 65 M CB -0.739 31.843 32.600 -0.030 0.000 1.385 65 M HN 0.149 nan 8.290 nan 0.000 0.417 66 V N -3.265 116.661 119.914 0.021 0.000 3.052 66 V HA -0.048 4.074 4.120 0.003 0.000 0.254 66 V C 2.062 178.216 176.094 0.102 0.000 1.100 66 V CA 0.664 63.000 62.300 0.060 0.000 1.112 66 V CB -0.464 31.376 31.823 0.028 0.000 0.738 66 V HN 0.231 nan 8.190 nan 0.000 0.469 67 M N 0.307 119.947 119.600 0.065 0.000 2.388 67 M HA 0.024 4.506 4.480 0.003 0.000 0.265 67 M C 2.204 178.539 176.300 0.059 0.000 1.088 67 M CA 1.729 57.063 55.300 0.057 0.000 1.134 67 M CB -0.848 31.773 32.600 0.037 0.000 1.384 67 M HN 0.636 nan 8.290 nan 0.000 0.447 68 Q N -0.473 119.367 119.800 0.068 0.000 2.046 68 Q HA -0.216 4.126 4.340 0.003 0.000 0.200 68 Q C 2.122 178.180 176.000 0.096 0.000 0.975 68 Q CA 1.565 57.406 55.803 0.064 0.000 0.836 68 Q CB -0.232 28.540 28.738 0.057 0.000 0.896 68 Q HN 0.438 nan 8.270 nan 0.000 0.428 69 Y N 1.234 121.530 120.300 -0.007 0.000 2.128 69 Y HA -0.185 4.368 4.550 0.005 0.000 0.284 69 Y C 2.094 177.992 175.900 -0.004 0.000 1.154 69 Y CA 2.026 60.123 58.100 -0.006 0.000 1.149 69 Y CB -0.412 38.044 38.460 -0.006 0.000 0.976 69 Y HN 0.269 nan 8.280 nan 0.000 0.505 70 T N -0.478 114.130 114.554 0.090 0.000 3.366 70 T HA 0.133 4.485 4.350 0.003 0.000 0.249 70 T C 0.212 174.895 174.700 -0.028 0.000 1.028 70 T CA -0.353 61.740 62.100 -0.012 0.000 0.938 70 T CB -0.548 68.363 68.868 0.070 0.000 1.046 70 T HN 0.300 nan 8.240 nan 0.000 0.587 71 R N 0.441 120.918 120.500 -0.039 0.000 3.184 71 R HA -0.222 4.120 4.340 0.003 0.000 0.242 71 R C 1.463 177.757 176.300 -0.010 0.000 0.907 71 R CA 0.839 56.922 56.100 -0.029 0.000 0.618 71 R CB -2.503 27.767 30.300 -0.050 0.000 1.016 71 R HN 1.108 nan 8.270 nan 0.000 0.469 72 G N -0.322 108.482 108.800 0.006 0.000 2.245 72 G HA2 -0.403 3.559 3.960 0.003 0.000 0.264 72 G HA3 -0.403 3.559 3.960 0.003 0.000 0.264 72 G C 0.244 175.151 174.900 0.012 0.000 0.985 72 G CA 0.353 45.459 45.100 0.011 0.000 0.625 72 G HN 0.526 nan 8.290 nan 0.000 0.536 73 N N 1.472 120.177 118.700 0.008 0.000 2.394 73 N HA 0.126 4.868 4.740 0.003 0.000 0.288 73 N C 1.699 177.221 175.510 0.020 0.000 1.272 73 N CA 0.664 53.720 53.050 0.009 0.000 1.004 73 N CB 0.090 38.578 38.487 0.001 0.000 1.393 73 N HN 0.675 nan 8.380 nan 0.000 0.488 74 Q N 1.118 120.929 119.800 0.019 0.000 2.152 74 Q HA -0.160 4.182 4.340 0.003 0.000 0.206 74 Q C 1.235 177.248 176.000 0.023 0.000 0.985 74 Q CA 1.958 57.775 55.803 0.023 0.000 0.863 74 Q CB 0.106 28.855 28.738 0.019 0.000 0.904 74 Q HN 0.604 nan 8.270 nan 0.000 0.422 75 T N 0.483 115.048 114.554 0.019 0.000 2.701 75 T HA -0.109 4.243 4.350 0.003 0.000 0.263 75 T C 1.701 176.414 174.700 0.023 0.000 1.040 75 T CA 1.039 63.150 62.100 0.018 0.000 1.147 75 T CB -0.145 68.731 68.868 0.013 0.000 0.865 75 T HN 0.267 nan 8.240 nan 0.000 0.426 76 R N 1.130 121.646 120.500 0.026 0.000 2.096 76 R HA 0.072 4.414 4.340 0.003 0.000 0.235 76 R C 2.847 179.178 176.300 0.052 0.000 1.127 76 R CA 1.094 57.217 56.100 0.037 0.000 0.968 76 R CB -0.604 29.718 30.300 0.036 0.000 0.861 76 R HN 0.380 nan 8.270 nan 0.000 0.440 77 A N 1.915 124.766 122.820 0.052 0.000 1.849 77 A HA -0.218 4.104 4.320 0.003 0.000 0.217 77 A C 2.485 180.093 177.584 0.040 0.000 1.202 77 A CA 2.063 54.133 52.037 0.054 0.000 0.629 77 A CB -0.974 18.055 19.000 0.048 0.000 0.834 77 A HN 0.388 nan 8.150 nan 0.000 0.447 78 A N -0.390 122.450 122.820 0.033 0.000 1.903 78 A HA -0.195 4.127 4.320 0.003 0.000 0.219 78 A C 2.216 179.815 177.584 0.025 0.000 1.191 78 A CA 1.921 53.974 52.037 0.027 0.000 0.638 78 A CB -0.821 18.193 19.000 0.023 0.000 0.823 78 A HN 0.539 nan 8.150 nan 0.000 0.451 79 L N -1.515 119.725 121.223 0.028 0.000 2.046 79 L HA -0.214 4.128 4.340 0.003 0.000 0.208 79 L C 2.936 179.822 176.870 0.027 0.000 1.077 79 L CA 1.478 56.334 54.840 0.026 0.000 0.747 79 L CB -0.552 41.523 42.059 0.027 0.000 0.896 79 L HN 0.445 nan 8.230 nan 0.000 0.432 80 M N -0.910 118.712 119.600 0.035 0.000 2.059 80 M HA -0.254 4.228 4.480 0.003 0.000 0.259 80 M C 2.416 178.723 176.300 0.012 0.000 1.072 80 M CA 2.018 57.335 55.300 0.029 0.000 1.117 80 M CB -0.345 32.280 32.600 0.042 0.000 1.320 80 M HN 0.237 nan 8.290 nan 0.000 0.408 81 M N -0.895 118.713 119.600 0.014 0.000 2.229 81 M HA -0.040 4.442 4.480 0.003 0.000 0.264 81 M C 1.280 177.585 176.300 0.010 0.000 1.063 81 M CA 1.408 56.712 55.300 0.007 0.000 1.114 81 M CB -0.177 32.431 32.600 0.013 0.000 1.387 81 M HN 0.636 nan 8.290 nan 0.000 0.420 82 G N 1.508 110.317 108.800 0.014 0.000 2.141 82 G HA2 -0.209 3.753 3.960 0.003 0.000 0.231 82 G HA3 -0.209 3.753 3.960 0.003 0.000 0.231 82 G C 0.188 175.097 174.900 0.016 0.000 0.984 82 G CA 0.268 45.376 45.100 0.014 0.000 0.660 82 G HN 0.581 nan 8.290 nan 0.000 0.525 83 I N -2.603 117.978 120.570 0.018 0.000 2.924 83 I HA 0.615 4.787 4.170 0.003 0.000 0.316 83 I C 0.287 176.416 176.117 0.019 0.000 1.014 83 I CA -1.398 59.914 61.300 0.020 0.000 1.106 83 I CB 1.349 39.364 38.000 0.025 0.000 1.311 83 I HN 0.020 nan 8.210 nan 0.000 0.502 84 N N 1.835 120.546 118.700 0.018 0.000 2.529 84 N HA 0.154 4.896 4.740 0.003 0.000 0.278 84 N C 0.701 176.221 175.510 0.017 0.000 1.146 84 N CA -0.245 52.815 53.050 0.016 0.000 0.980 84 N CB 1.333 39.828 38.487 0.014 0.000 1.124 84 N HN 0.639 nan 8.380 nan 0.000 0.458 85 R N 1.775 122.285 120.500 0.016 0.000 2.204 85 R HA -0.192 4.150 4.340 0.003 0.000 0.253 85 R C 1.775 178.084 176.300 0.015 0.000 1.172 85 R CA 2.027 58.136 56.100 0.016 0.000 0.994 85 R CB -0.279 30.028 30.300 0.013 0.000 0.874 85 R HN 0.705 nan 8.270 nan 0.000 0.462 86 G N -0.698 108.110 108.800 0.013 0.000 2.425 86 G HA2 -0.191 3.771 3.960 0.003 0.000 0.213 86 G HA3 -0.191 3.771 3.960 0.003 0.000 0.213 86 G C 1.285 176.192 174.900 0.012 0.000 1.201 86 G CA 0.963 46.069 45.100 0.010 0.000 0.799 86 G HN 0.225 nan 8.290 nan 0.000 0.534 87 T N 1.662 116.224 114.554 0.014 0.000 2.592 87 T HA -0.268 4.084 4.350 0.003 0.000 0.267 87 T C 2.247 176.960 174.700 0.022 0.000 1.060 87 T CA 1.635 63.745 62.100 0.017 0.000 1.167 87 T CB -0.478 68.403 68.868 0.022 0.000 0.863 87 T HN 0.131 nan 8.240 nan 0.000 0.431 88 L N 1.169 122.408 121.223 0.026 0.000 2.043 88 L HA -0.107 4.235 4.340 0.003 0.000 0.212 88 L C 2.480 179.369 176.870 0.032 0.000 1.075 88 L CA 1.762 56.622 54.840 0.033 0.000 0.752 88 L CB -0.516 41.562 42.059 0.031 0.000 0.891 88 L HN 0.127 nan 8.230 nan 0.000 0.432 89 R N -0.437 120.076 120.500 0.022 0.000 2.073 89 R HA -0.196 4.146 4.340 0.003 0.000 0.234 89 R C 2.384 178.690 176.300 0.010 0.000 1.134 89 R CA 1.716 57.826 56.100 0.017 0.000 0.952 89 R CB -0.455 29.851 30.300 0.011 0.000 0.850 89 R HN 0.387 nan 8.270 nan 0.000 0.433 90 K N 1.449 121.850 120.400 0.002 0.000 2.034 90 K HA -0.227 4.095 4.320 0.003 0.000 0.214 90 K C 1.781 178.362 176.600 -0.032 0.000 1.051 90 K CA 1.873 58.151 56.287 -0.015 0.000 0.931 90 K CB 0.022 32.515 32.500 -0.013 0.000 0.715 90 K HN 0.072 nan 8.250 nan 0.000 0.446 91 K N 0.330 120.727 120.400 -0.004 0.000 2.148 91 K HA -0.108 4.214 4.320 0.003 0.000 0.204 91 K C 2.171 178.808 176.600 0.062 0.000 1.050 91 K CA 1.174 57.468 56.287 0.012 0.000 0.942 91 K CB -0.080 32.483 32.500 0.104 0.000 0.724 91 K HN 0.192 nan 8.250 nan 0.000 0.446 92 L N 1.063 122.323 121.223 0.061 0.000 2.072 92 L HA -0.141 4.201 4.340 0.003 0.000 0.205 92 L C 2.583 179.477 176.870 0.039 0.000 1.079 92 L CA 1.199 56.086 54.840 0.078 0.000 0.752 92 L CB -0.349 41.743 42.059 0.054 0.000 0.906 92 L HN 0.101 nan 8.230 nan 0.000 0.436 93 K N 0.625 121.022 120.400 -0.005 0.000 2.063 93 K HA -0.258 4.064 4.320 0.003 0.000 0.208 93 K C 2.260 178.810 176.600 -0.083 0.000 1.048 93 K CA 1.532 57.801 56.287 -0.030 0.000 0.928 93 K CB -0.021 32.458 32.500 -0.035 0.000 0.713 93 K HN 0.090 nan 8.250 nan 0.000 0.442 94 K N -0.297 119.992 120.400 -0.184 0.000 2.074 94 K HA -0.188 4.134 4.320 0.003 0.000 0.209 94 K C 0.973 177.308 176.600 -0.443 0.000 1.048 94 K CA 1.681 57.733 56.287 -0.392 0.000 0.926 94 K CB -0.053 32.044 32.500 -0.671 0.000 0.713 94 K HN 0.227 nan 8.250 nan 0.000 0.444 95 Y N -0.093 120.203 120.300 -0.007 0.000 2.571 95 Y HA 0.270 4.821 4.550 0.001 0.000 0.275 95 Y C 0.796 176.692 175.900 -0.007 0.000 1.179 95 Y CA -0.069 58.025 58.100 -0.009 0.000 1.242 95 Y CB 0.445 38.897 38.460 -0.013 0.000 1.126 95 Y HN 0.196 nan 8.280 nan 0.000 0.524 96 G N 1.470 110.309 108.800 0.065 0.000 2.395 96 G HA2 -0.358 3.604 3.960 0.003 0.000 0.292 96 G HA3 -0.358 3.604 3.960 0.003 0.000 0.292 96 G C 0.727 175.666 174.900 0.065 0.000 0.953 96 G CA 0.850 45.979 45.100 0.048 0.000 1.207 96 G HN 0.565 nan 8.290 nan 0.000 0.503 97 M N 0.014 119.661 119.600 0.078 0.000 2.333 97 M HA 0.139 4.621 4.480 0.003 0.000 0.257 97 M C 1.611 177.938 176.300 0.044 0.000 1.078 97 M CA -0.028 55.313 55.300 0.069 0.000 1.005 97 M CB 0.032 32.690 32.600 0.096 0.000 1.444 97 M HN 0.641 nan 8.290 nan 0.000 0.496 98 N N 0.000 118.722 118.700 0.036 0.000 1.763 98 N HA 0.000 4.742 4.740 0.003 0.000 0.220 98 N CA 0.000 53.065 53.050 0.025 0.000 0.885 98 N CB 0.000 38.498 38.487 0.019 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667