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 1r6o_1_D DATA FIRST_RESID 5 DATA SEQUENCE NDWLDFDQXX XXXXXXALKP PSMYKVILVN DDYTPMEFVI DVLQKFFSYD DATA SEQUENCE VERATQLMLA VHYQGKAICG VFTAEVAETK VAMVNKYARE NEHPLLCTLE DATA SEQUENCE KA 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.216 175.510 -0.490 0.000 1.280 5 N CA 0.000 52.703 53.050 -0.579 0.000 0.885 5 N CB 0.000 37.876 38.487 -1.018 0.000 1.341 6 D N 0.052 120.173 120.400 -0.465 0.000 2.201 6 D HA 0.086 4.726 4.640 -0.001 0.000 0.209 6 D C 1.594 177.798 176.300 -0.159 0.000 0.961 6 D CA 0.926 54.783 54.000 -0.238 0.000 0.861 6 D CB 0.108 40.838 40.800 -0.116 0.000 0.997 6 D HN 0.572 nan 8.370 nan 0.000 0.486 7 W N 0.256 121.529 121.300 -0.046 0.000 2.770 7 W HA 0.146 4.806 4.660 -0.000 0.000 0.256 7 W C 1.119 177.561 176.519 -0.128 0.000 1.291 7 W CA -0.210 57.125 57.345 -0.018 0.000 1.396 7 W CB -0.788 28.689 29.460 0.029 0.000 1.114 7 W HN -0.107 nan 8.180 nan 0.000 0.637 8 L N 1.745 122.667 121.223 -0.502 0.000 2.645 8 L HA 0.095 4.434 4.340 -0.001 0.000 0.235 8 L C -0.344 176.123 176.870 -0.671 0.000 1.150 8 L CA 0.542 54.989 54.840 -0.655 0.000 0.911 8 L CB -0.504 41.070 42.059 -0.808 0.000 1.077 8 L HN -0.271 nan 8.230 nan 0.000 0.438 9 D N -1.014 119.132 120.400 -0.422 0.000 2.412 9 D HA 0.138 4.777 4.640 -0.001 0.000 0.224 9 D C 0.025 176.274 176.300 -0.085 0.000 1.093 9 D CA -0.260 53.589 54.000 -0.250 0.000 0.850 9 D CB 0.714 41.446 40.800 -0.113 0.000 1.046 9 D HN -0.061 nan 8.370 nan 0.000 0.507 10 F N 1.770 121.741 119.950 0.036 0.000 2.639 10 F HA 0.195 4.722 4.527 -0.001 0.000 0.300 10 F C 0.088 175.903 175.800 0.026 0.000 1.109 10 F CA -0.734 57.292 58.000 0.043 0.000 1.335 10 F CB -0.008 39.020 39.000 0.048 0.000 1.014 10 F HN 0.176 nan 8.300 nan 0.000 0.537 11 D N -0.008 120.493 120.400 0.167 0.000 2.358 11 D HA 0.372 5.011 4.640 -0.001 0.000 0.253 11 D C -0.486 175.856 176.300 0.069 0.000 1.288 11 D CA -0.387 53.678 54.000 0.109 0.000 0.950 11 D CB 0.576 41.426 40.800 0.082 0.000 1.197 11 D HN 0.416 nan 8.370 nan 0.000 0.550 22 L N 1.646 122.874 121.223 0.007 0.000 2.349 22 L HA 0.599 4.938 4.340 -0.001 0.000 0.278 22 L C -0.648 176.228 176.870 0.010 0.000 0.996 22 L CA 0.108 54.953 54.840 0.009 0.000 0.825 22 L CB 1.908 43.971 42.059 0.007 0.000 1.243 22 L HN 0.289 nan 8.230 nan 0.000 0.412 23 K N 3.627 124.035 120.400 0.013 0.000 2.371 23 K HA 0.681 5.000 4.320 -0.001 0.000 0.251 23 K C -2.363 174.249 176.600 0.021 0.000 0.934 23 K CA -1.758 54.538 56.287 0.015 0.000 0.798 23 K CB 1.577 34.085 32.500 0.014 0.000 1.204 23 K HN 0.298 nan 8.250 nan 0.000 0.427 24 P HA 0.180 nan 4.420 nan 0.000 0.269 24 P C -2.503 174.822 177.300 0.042 0.000 1.215 24 P CA -0.963 62.154 63.100 0.029 0.000 0.780 24 P CB -0.285 31.431 31.700 0.026 0.000 0.898 25 P HA 0.138 nan 4.420 nan 0.000 0.269 25 P C -0.381 176.981 177.300 0.105 0.000 1.215 25 P CA -0.030 63.123 63.100 0.088 0.000 0.780 25 P CB 0.430 32.184 31.700 0.089 0.000 0.898 26 S N 1.510 117.296 115.700 0.143 0.000 2.652 26 S HA 0.409 4.878 4.470 -0.001 0.000 0.270 26 S C 0.378 175.090 174.600 0.186 0.000 1.243 26 S CA -0.577 57.679 58.200 0.093 0.000 0.999 26 S CB 0.257 63.435 63.200 -0.037 0.000 0.973 26 S HN 0.324 nan 8.310 nan 0.000 0.544 27 M N 1.510 121.165 119.600 0.090 0.000 2.247 27 M HA 0.401 4.880 4.480 -0.001 0.000 0.326 27 M C -1.164 175.207 176.300 0.118 0.000 1.134 27 M CA 0.091 55.482 55.300 0.153 0.000 1.136 27 M CB -0.035 32.601 32.600 0.060 0.000 1.454 27 M HN 0.591 nan 8.290 nan 0.000 0.467 28 Y N -0.011 120.333 120.300 0.074 0.000 2.457 28 Y HA 0.359 4.908 4.550 -0.001 0.000 0.343 28 Y C -0.145 175.813 175.900 0.096 0.000 0.994 28 Y CA -0.867 57.284 58.100 0.085 0.000 1.031 28 Y CB 1.657 40.182 38.460 0.109 0.000 1.246 28 Y HN 0.495 nan 8.280 nan 0.000 0.449 29 K N 2.054 122.556 120.400 0.170 0.000 2.218 29 K HA 0.521 4.841 4.320 -0.001 0.000 0.276 29 K C -1.012 175.720 176.600 0.220 0.000 1.022 29 K CA -0.579 55.785 56.287 0.129 0.000 0.946 29 K CB 1.093 33.625 32.500 0.052 0.000 1.000 29 K HN 0.289 nan 8.250 nan 0.000 0.468 30 V N 5.101 125.162 119.914 0.245 0.000 2.398 30 V HA 0.362 4.481 4.120 -0.001 0.000 0.286 30 V C -0.121 176.045 176.094 0.120 0.000 1.026 30 V CA -0.667 61.793 62.300 0.266 0.000 0.868 30 V CB 0.933 33.039 31.823 0.471 0.000 0.982 30 V HN 0.591 nan 8.190 nan 0.000 0.443 31 I N 5.178 125.808 120.570 0.100 0.000 2.530 31 I HA 0.487 4.656 4.170 -0.001 0.000 0.297 31 I C -0.562 175.583 176.117 0.048 0.000 1.011 31 I CA -0.614 60.714 61.300 0.047 0.000 1.107 31 I CB 2.149 40.182 38.000 0.054 0.000 1.285 31 I HN 0.421 nan 8.210 nan 0.000 0.436 32 L N 6.462 127.696 121.223 0.018 0.000 2.296 32 L HA 0.578 4.917 4.340 -0.001 0.000 0.286 32 L C -0.827 176.072 176.870 0.049 0.000 1.023 32 L CA -0.580 54.288 54.840 0.047 0.000 0.812 32 L CB 1.473 43.550 42.059 0.030 0.000 1.223 32 L HN 0.306 nan 8.230 nan 0.000 0.421 33 V N 3.906 123.860 119.914 0.066 0.000 2.532 33 V HA 0.328 4.448 4.120 -0.001 0.000 0.295 33 V C 0.111 176.243 176.094 0.063 0.000 1.041 33 V CA -0.842 61.492 62.300 0.057 0.000 0.926 33 V CB 1.757 33.614 31.823 0.058 0.000 0.992 33 V HN 0.755 nan 8.190 nan 0.000 0.457 34 N N 2.810 121.537 118.700 0.045 0.000 2.482 34 N HA 0.337 5.076 4.740 -0.001 0.000 0.260 34 N C -0.789 174.753 175.510 0.053 0.000 1.236 34 N CA 0.031 53.105 53.050 0.041 0.000 0.938 34 N CB 0.777 39.265 38.487 0.001 0.000 1.128 34 N HN 0.992 nan 8.380 nan 0.000 0.448 35 D N -1.156 119.283 120.400 0.065 0.000 2.599 35 D HA 0.279 4.919 4.640 -0.001 0.000 0.252 35 D C -0.945 175.388 176.300 0.056 0.000 1.232 35 D CA -0.632 53.423 54.000 0.091 0.000 0.819 35 D CB 0.591 41.483 40.800 0.153 0.000 1.401 35 D HN 0.211 nan 8.370 nan 0.000 0.429 36 D N -0.495 119.915 120.400 0.016 0.000 2.328 36 D HA 0.086 4.725 4.640 -0.001 0.000 0.226 36 D C 0.086 176.168 176.300 -0.364 0.000 1.066 36 D CA 0.524 54.408 54.000 -0.194 0.000 0.861 36 D CB 0.101 40.700 40.800 -0.335 0.000 0.912 36 D HN 0.414 nan 8.370 nan 0.000 0.521 37 Y N -0.104 120.202 120.300 0.009 0.000 2.638 37 Y HA 0.106 4.655 4.550 -0.001 0.000 0.275 37 Y C 1.171 177.055 175.900 -0.026 0.000 1.122 37 Y CA 0.016 58.119 58.100 0.004 0.000 1.266 37 Y CB 0.013 38.485 38.460 0.020 0.000 1.317 37 Y HN -0.279 nan 8.280 nan 0.000 0.501 38 T N 4.883 119.505 114.554 0.114 0.000 2.829 38 T HA 0.120 4.469 4.350 -0.001 0.000 0.293 38 T C -2.371 172.283 174.700 -0.077 0.000 0.970 38 T CA -0.899 61.166 62.100 -0.057 0.000 1.168 38 T CB 0.421 69.318 68.868 0.048 0.000 0.911 38 T HN -0.088 nan 8.240 nan 0.000 0.535 39 P HA 0.113 nan 4.420 nan 0.000 0.269 39 P C 1.130 178.435 177.300 0.008 0.000 1.215 39 P CA -0.433 62.624 63.100 -0.072 0.000 0.780 39 P CB 0.490 32.139 31.700 -0.086 0.000 0.898 40 M N 2.361 121.967 119.600 0.009 0.000 2.082 40 M HA -0.246 4.234 4.480 -0.001 0.000 0.258 40 M C 1.644 177.976 176.300 0.053 0.000 1.069 40 M CA 2.056 57.367 55.300 0.018 0.000 1.102 40 M CB -0.377 32.214 32.600 -0.016 0.000 1.336 40 M HN 0.447 nan 8.290 nan 0.000 0.404 41 E N -0.849 119.392 120.200 0.067 0.000 2.204 41 E HA -0.235 4.114 4.350 -0.001 0.000 0.195 41 E C 1.836 178.519 176.600 0.138 0.000 0.990 41 E CA 1.312 57.766 56.400 0.090 0.000 0.821 41 E CB -0.926 28.828 29.700 0.090 0.000 0.750 41 E HN 0.623 nan 8.360 nan 0.000 0.477 42 F N 1.961 121.922 119.950 0.017 0.000 2.206 42 F HA -0.092 4.434 4.527 -0.001 0.000 0.298 42 F C 2.066 177.940 175.800 0.125 0.000 1.090 42 F CA 0.897 58.936 58.000 0.065 0.000 1.323 42 F CB 0.079 39.036 39.000 -0.070 0.000 1.028 42 F HN -0.162 nan 8.300 nan 0.000 0.492 43 V N 0.558 120.558 119.914 0.145 0.000 2.358 43 V HA -0.300 3.819 4.120 -0.001 0.000 0.246 43 V C 2.391 178.519 176.094 0.056 0.000 1.047 43 V CA 2.015 64.376 62.300 0.100 0.000 1.035 43 V CB -0.623 31.262 31.823 0.104 0.000 0.658 43 V HN 0.311 nan 8.190 nan 0.000 0.452 44 I N 0.478 121.077 120.570 0.049 0.000 2.226 44 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 44 I C 2.435 178.577 176.117 0.041 0.000 1.100 44 I CA 1.966 63.295 61.300 0.049 0.000 1.374 44 I CB -0.471 37.554 38.000 0.040 0.000 1.057 44 I HN 0.378 nan 8.210 nan 0.000 0.413 45 D N 0.946 121.345 120.400 -0.001 0.000 2.106 45 D HA -0.173 4.466 4.640 -0.001 0.000 0.191 45 D C 2.177 178.443 176.300 -0.057 0.000 0.997 45 D CA 1.504 55.482 54.000 -0.037 0.000 0.834 45 D CB -0.103 40.665 40.800 -0.053 0.000 0.956 45 D HN 0.075 nan 8.370 nan 0.000 0.448 46 V N 0.366 120.237 119.914 -0.072 0.000 2.332 46 V HA -0.222 3.897 4.120 -0.001 0.000 0.248 46 V C 2.720 179.006 176.094 0.321 0.000 1.055 46 V CA 1.410 63.791 62.300 0.135 0.000 1.038 46 V CB -0.472 31.422 31.823 0.120 0.000 0.651 46 V HN 0.305 nan 8.190 nan 0.000 0.450 47 L N -0.725 120.678 121.223 0.301 0.000 2.141 47 L HA -0.200 4.140 4.340 -0.001 0.000 0.209 47 L C 2.650 179.766 176.870 0.410 0.000 1.094 47 L CA 1.472 56.595 54.840 0.471 0.000 0.763 47 L CB -0.467 41.779 42.059 0.312 0.000 0.908 47 L HN 0.401 nan 8.230 nan 0.000 0.437 48 Q N -0.319 119.595 119.800 0.191 0.000 2.123 48 Q HA -0.191 4.148 4.340 -0.001 0.000 0.196 48 Q C 2.143 178.105 176.000 -0.064 0.000 0.958 48 Q CA 1.030 56.886 55.803 0.089 0.000 0.841 48 Q CB 0.039 28.801 28.738 0.039 0.000 0.915 48 Q HN 0.392 nan 8.270 nan 0.000 0.455 49 K N 0.107 120.387 120.400 -0.200 0.000 2.103 49 K HA -0.069 4.250 4.320 -0.001 0.000 0.204 49 K C 1.144 177.287 176.600 -0.761 0.000 1.052 49 K CA 1.018 56.982 56.287 -0.539 0.000 0.945 49 K CB 0.175 32.178 32.500 -0.828 0.000 0.722 49 K HN 0.040 nan 8.250 nan 0.000 0.443 50 F N -1.291 118.472 119.950 -0.312 0.000 2.704 50 F HA 0.227 4.754 4.527 -0.001 0.000 0.304 50 F C 0.562 175.830 175.800 -0.888 0.000 1.094 50 F CA -0.146 57.486 58.000 -0.613 0.000 1.275 50 F CB 0.653 39.199 39.000 -0.757 0.000 1.073 50 F HN -0.079 nan 8.300 nan 0.000 0.586 51 F N -1.414 118.550 119.950 0.025 0.000 2.798 51 F HA 0.221 4.747 4.527 -0.001 0.000 0.328 51 F C 1.145 176.746 175.800 -0.332 0.000 1.098 51 F CA -0.391 57.553 58.000 -0.093 0.000 1.172 51 F CB -0.143 38.864 39.000 0.011 0.000 1.072 51 F HN -0.229 nan 8.300 nan 0.000 0.555 52 S N -0.186 115.455 115.700 -0.099 0.000 3.561 52 S HA -0.256 4.213 4.470 -0.001 0.000 0.318 52 S C -0.269 174.275 174.600 -0.094 0.000 1.181 52 S CA 0.317 58.449 58.200 -0.113 0.000 0.916 52 S CB -2.374 60.759 63.200 -0.111 0.000 0.966 52 S HN 0.338 nan 8.310 nan 0.000 0.550 53 Y N 2.667 123.029 120.300 0.104 0.000 2.304 53 Y HA 0.399 4.949 4.550 -0.001 0.000 0.327 53 Y C 0.999 176.925 175.900 0.044 0.000 1.209 53 Y CA -1.095 57.052 58.100 0.078 0.000 1.299 53 Y CB 0.495 39.009 38.460 0.090 0.000 1.249 53 Y HN 0.353 nan 8.280 nan 0.000 0.519 54 D N -0.686 119.845 120.400 0.219 0.000 2.377 54 D HA 0.077 4.716 4.640 -0.001 0.000 0.245 54 D C 0.947 177.309 176.300 0.104 0.000 1.196 54 D CA -0.433 53.638 54.000 0.118 0.000 0.962 54 D CB 0.396 41.246 40.800 0.082 0.000 1.127 54 D HN 0.255 nan 8.370 nan 0.000 0.471 55 V N 0.529 120.481 119.914 0.064 0.000 2.324 55 V HA -0.292 3.827 4.120 -0.001 0.000 0.250 55 V C 2.184 178.298 176.094 0.033 0.000 1.060 55 V CA 2.317 64.645 62.300 0.047 0.000 1.042 55 V CB -1.029 30.813 31.823 0.032 0.000 0.650 55 V HN 0.519 nan 8.190 nan 0.000 0.450 56 E N 0.157 120.374 120.200 0.029 0.000 2.031 56 E HA -0.232 4.118 4.350 -0.001 0.000 0.193 56 E C 2.366 178.961 176.600 -0.008 0.000 0.994 56 E CA 1.453 57.861 56.400 0.013 0.000 0.800 56 E CB -0.380 29.330 29.700 0.016 0.000 0.752 56 E HN 0.392 nan 8.360 nan 0.000 0.447 57 R N 0.598 121.095 120.500 -0.006 0.000 2.115 57 R HA 0.059 4.398 4.340 -0.001 0.000 0.230 57 R C 1.929 178.120 176.300 -0.181 0.000 1.111 57 R CA 1.381 57.428 56.100 -0.088 0.000 0.976 57 R CB -0.598 29.673 30.300 -0.049 0.000 0.870 57 R HN 0.199 nan 8.270 nan 0.000 0.445 58 A N -0.943 121.837 122.820 -0.067 0.000 1.898 58 A HA -0.113 4.207 4.320 -0.001 0.000 0.216 58 A C 2.135 179.692 177.584 -0.045 0.000 1.181 58 A CA 1.979 53.989 52.037 -0.045 0.000 0.620 58 A CB -0.922 18.123 19.000 0.075 0.000 0.819 58 A HN 0.425 nan 8.150 nan 0.000 0.442 59 T N 0.005 114.545 114.554 -0.024 0.000 2.821 59 T HA -0.153 4.197 4.350 -0.001 0.000 0.267 59 T C 2.064 176.749 174.700 -0.025 0.000 1.046 59 T CA 1.657 63.748 62.100 -0.016 0.000 1.139 59 T CB -0.234 68.631 68.868 -0.005 0.000 0.871 59 T HN 0.608 nan 8.240 nan 0.000 0.454 60 Q N 0.331 120.105 119.800 -0.043 0.000 2.084 60 Q HA 0.017 4.356 4.340 -0.001 0.000 0.202 60 Q C 2.385 178.357 176.000 -0.047 0.000 0.978 60 Q CA 1.111 56.892 55.803 -0.037 0.000 0.844 60 Q CB -0.348 28.357 28.738 -0.056 0.000 0.898 60 Q HN 0.452 nan 8.270 nan 0.000 0.426 61 L N 0.250 121.406 121.223 -0.112 0.000 2.093 61 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 61 L C 2.580 179.423 176.870 -0.044 0.000 1.085 61 L CA 0.653 55.421 54.840 -0.120 0.000 0.755 61 L CB -0.385 41.528 42.059 -0.244 0.000 0.904 61 L HN 0.401 nan 8.230 nan 0.000 0.435 62 M N -0.024 119.559 119.600 -0.027 0.000 2.108 62 M HA -0.223 4.256 4.480 -0.001 0.000 0.261 62 M C 2.224 178.541 176.300 0.029 0.000 1.066 62 M CA 1.981 57.285 55.300 0.007 0.000 1.107 62 M CB -0.466 32.136 32.600 0.004 0.000 1.356 62 M HN 0.244 nan 8.290 nan 0.000 0.406 63 L N 0.053 121.298 121.223 0.036 0.000 2.093 63 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 63 L C 2.699 179.691 176.870 0.203 0.000 1.085 63 L CA 1.016 55.918 54.840 0.103 0.000 0.755 63 L CB -0.913 41.230 42.059 0.139 0.000 0.904 63 L HN 0.361 nan 8.230 nan 0.000 0.435 64 A N -0.323 122.573 122.820 0.126 0.000 1.898 64 A HA -0.138 4.182 4.320 -0.001 0.000 0.216 64 A C 2.316 179.958 177.584 0.096 0.000 1.181 64 A CA 1.549 53.656 52.037 0.117 0.000 0.620 64 A CB -0.741 18.282 19.000 0.038 0.000 0.819 64 A HN 0.180 nan 8.150 nan 0.000 0.442 65 V N -0.265 119.687 119.914 0.062 0.000 2.332 65 V HA -0.310 3.809 4.120 -0.001 0.000 0.248 65 V C 2.478 178.597 176.094 0.043 0.000 1.055 65 V CA 2.590 64.918 62.300 0.046 0.000 1.038 65 V CB -1.025 30.825 31.823 0.044 0.000 0.651 65 V HN 0.879 nan 8.190 nan 0.000 0.450 66 H N -0.913 118.120 119.070 -0.063 0.000 2.293 66 H HA -0.198 4.358 4.556 -0.001 0.000 0.300 66 H C 2.076 177.288 175.328 -0.193 0.000 1.082 66 H CA 2.358 58.301 56.048 -0.175 0.000 1.308 66 H CB -0.230 29.340 29.762 -0.319 0.000 1.375 66 H HN 0.463 nan 8.280 nan 0.000 0.495 67 Y N 0.127 120.411 120.300 -0.027 0.000 2.314 67 Y HA 0.037 4.586 4.550 -0.001 0.000 0.294 67 Y C 2.393 178.251 175.900 -0.070 0.000 1.119 67 Y CA 1.042 59.094 58.100 -0.080 0.000 1.179 67 Y CB 0.147 38.627 38.460 0.034 0.000 1.025 67 Y HN 0.361 nan 8.280 nan 0.000 0.541 68 Q N -1.427 118.442 119.800 0.115 0.000 2.408 68 Q HA 0.207 4.546 4.340 -0.001 0.000 0.205 68 Q C 1.642 177.653 176.000 0.019 0.000 0.919 68 Q CA 0.618 56.456 55.803 0.058 0.000 0.932 68 Q CB 0.621 29.391 28.738 0.052 0.000 1.058 68 Q HN 0.596 nan 8.270 nan 0.000 0.517 69 G N 2.065 110.864 108.800 -0.002 0.000 2.268 69 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.240 69 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.240 69 G C 0.156 175.061 174.900 0.009 0.000 1.010 69 G CA 0.569 45.663 45.100 -0.010 0.000 0.618 69 G HN 0.368 nan 8.290 nan 0.000 0.516 70 K N -1.524 118.886 120.400 0.016 0.000 2.658 70 K HA 0.800 5.119 4.320 -0.001 0.000 0.293 70 K C -1.053 175.555 176.600 0.013 0.000 1.026 70 K CA -0.497 55.802 56.287 0.019 0.000 0.871 70 K CB 1.185 33.698 32.500 0.021 0.000 1.524 70 K HN 1.680 nan 8.250 nan 0.000 0.400 71 A N 1.281 124.103 122.820 0.003 0.000 2.566 71 A HA 0.566 4.886 4.320 -0.001 0.000 0.297 71 A C -1.222 176.343 177.584 -0.032 0.000 1.059 71 A CA -0.947 51.081 52.037 -0.016 0.000 0.691 71 A CB 0.918 19.901 19.000 -0.027 0.000 1.282 71 A HN 0.638 nan 8.150 nan 0.000 0.401 72 I N 1.580 122.129 120.570 -0.034 0.000 2.471 72 I HA 0.106 4.276 4.170 -0.001 0.000 0.286 72 I C 0.742 176.816 176.117 -0.071 0.000 1.079 72 I CA -0.345 60.933 61.300 -0.036 0.000 1.398 72 I CB 1.124 39.111 38.000 -0.022 0.000 1.403 72 I HN 0.743 nan 8.210 nan 0.000 0.530 73 C N 4.258 123.484 119.300 -0.125 0.000 2.674 73 C HA 0.455 4.915 4.460 -0.001 0.000 0.276 73 C C 1.072 176.052 174.990 -0.017 0.000 1.300 73 C CA 0.093 58.964 59.018 -0.246 0.000 1.732 73 C CB -0.815 26.296 27.740 -1.049 0.000 2.076 73 C HN 0.992 nan 8.230 nan 0.000 0.548 74 G N -0.673 108.135 108.800 0.012 0.000 2.328 74 G HA2 0.457 4.417 3.960 -0.001 0.000 0.295 74 G HA3 0.457 4.417 3.960 -0.001 0.000 0.295 74 G C -2.014 172.660 174.900 -0.377 0.000 1.413 74 G CA -0.269 44.728 45.100 -0.172 0.000 0.817 74 G HN -0.075 nan 8.290 nan 0.000 0.546 75 V N 0.561 120.013 119.914 -0.770 0.000 2.487 75 V HA 0.837 4.957 4.120 -0.001 0.000 0.298 75 V C -0.826 174.815 176.094 -0.755 0.000 1.028 75 V CA -0.438 61.570 62.300 -0.486 0.000 0.860 75 V CB 0.794 32.480 31.823 -0.230 0.000 0.991 75 V HN 0.636 nan 8.190 nan 0.000 0.427 76 F N 0.574 120.598 119.950 0.123 0.000 2.675 76 F HA 0.638 5.164 4.527 -0.001 0.000 0.324 76 F C 0.764 176.638 175.800 0.124 0.000 1.106 76 F CA -0.953 57.112 58.000 0.109 0.000 0.970 76 F CB 1.478 40.541 39.000 0.106 0.000 1.385 76 F HN 0.517 nan 8.300 nan 0.000 0.489 77 T N -0.999 113.737 114.554 0.303 0.000 2.795 77 T HA 0.355 4.704 4.350 -0.001 0.000 0.314 77 T C 1.120 175.938 174.700 0.196 0.000 1.069 77 T CA -0.074 62.151 62.100 0.210 0.000 1.071 77 T CB 1.018 69.967 68.868 0.135 0.000 0.988 77 T HN 0.804 nan 8.240 nan 0.000 0.543 78 A N 0.509 123.422 122.820 0.155 0.000 1.892 78 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 78 A C 2.342 179.849 177.584 -0.128 0.000 1.188 78 A CA 2.085 54.055 52.037 -0.113 0.000 0.631 78 A CB -1.211 17.712 19.000 -0.129 0.000 0.822 78 A HN 1.059 nan 8.150 nan 0.000 0.447 79 E N -0.399 119.776 120.200 -0.041 0.000 2.058 79 E HA -0.154 4.196 4.350 -0.001 0.000 0.194 79 E C 1.890 178.465 176.600 -0.042 0.000 0.997 79 E CA 1.669 58.043 56.400 -0.043 0.000 0.801 79 E CB -0.140 29.551 29.700 -0.015 0.000 0.746 79 E HN 0.325 nan 8.360 nan 0.000 0.450 80 V N 1.049 120.959 119.914 -0.006 0.000 2.453 80 V HA -0.198 3.921 4.120 -0.001 0.000 0.247 80 V C 2.410 178.435 176.094 -0.114 0.000 1.048 80 V CA 1.576 63.845 62.300 -0.052 0.000 1.049 80 V CB -0.562 31.258 31.823 -0.006 0.000 0.672 80 V HN 0.436 nan 8.190 nan 0.000 0.457 81 A N -0.373 122.451 122.820 0.008 0.000 1.902 81 A HA -0.278 4.041 4.320 -0.001 0.000 0.217 81 A C 2.293 179.856 177.584 -0.035 0.000 1.181 81 A CA 2.001 54.071 52.037 0.055 0.000 0.623 81 A CB -0.528 18.598 19.000 0.210 0.000 0.818 81 A HN 0.594 nan 8.150 nan 0.000 0.443 82 E N -0.736 119.410 120.200 -0.090 0.000 2.118 82 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 82 E C 1.912 178.463 176.600 -0.080 0.000 0.992 82 E CA 1.671 58.014 56.400 -0.096 0.000 0.804 82 E CB -0.114 29.514 29.700 -0.120 0.000 0.741 82 E HN 0.596 nan 8.360 nan 0.000 0.458 83 T N 0.918 115.417 114.554 -0.093 0.000 2.737 83 T HA -0.091 4.258 4.350 -0.001 0.000 0.265 83 T C 1.762 176.382 174.700 -0.133 0.000 1.038 83 T CA 1.060 63.102 62.100 -0.096 0.000 1.144 83 T CB -0.064 68.749 68.868 -0.091 0.000 0.866 83 T HN 0.138 nan 8.240 nan 0.000 0.434 84 K N 0.675 120.964 120.400 -0.184 0.000 2.057 84 K HA -0.044 4.276 4.320 -0.001 0.000 0.207 84 K C 2.361 178.857 176.600 -0.173 0.000 1.049 84 K CA 0.949 57.088 56.287 -0.246 0.000 0.931 84 K CB -0.536 31.761 32.500 -0.338 0.000 0.714 84 K HN 0.169 nan 8.250 nan 0.000 0.440 85 V N 1.457 121.331 119.914 -0.067 0.000 2.343 85 V HA -0.268 3.851 4.120 -0.001 0.000 0.247 85 V C 2.407 178.459 176.094 -0.070 0.000 1.051 85 V CA 2.088 64.376 62.300 -0.020 0.000 1.036 85 V CB -0.680 31.155 31.823 0.020 0.000 0.654 85 V HN 0.356 nan 8.190 nan 0.000 0.451 86 A N -0.737 122.036 122.820 -0.079 0.000 1.930 86 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 86 A C 2.227 179.745 177.584 -0.111 0.000 1.175 86 A CA 2.107 54.103 52.037 -0.069 0.000 0.627 86 A CB -0.455 18.516 19.000 -0.048 0.000 0.815 86 A HN 0.504 nan 8.150 nan 0.000 0.443 87 M N -0.818 118.669 119.600 -0.187 0.000 2.117 87 M HA -0.124 4.355 4.480 -0.001 0.000 0.262 87 M C 2.101 178.043 176.300 -0.595 0.000 1.065 87 M CA 1.373 56.499 55.300 -0.290 0.000 1.114 87 M CB -0.440 31.996 32.600 -0.273 0.000 1.361 87 M HN 0.244 nan 8.290 nan 0.000 0.408 88 V N 0.915 120.413 119.914 -0.693 0.000 2.295 88 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 88 V C 2.008 178.015 176.094 -0.144 0.000 1.049 88 V CA 1.768 63.700 62.300 -0.613 0.000 1.024 88 V CB -0.876 30.776 31.823 -0.285 0.000 0.648 88 V HN 0.470 nan 8.190 nan 0.000 0.447 89 N N 0.211 118.869 118.700 -0.070 0.000 2.166 89 N HA -0.181 4.558 4.740 -0.001 0.000 0.186 89 N C 1.838 177.371 175.510 0.040 0.000 1.019 89 N CA 1.443 54.505 53.050 0.019 0.000 0.856 89 N CB -0.315 38.178 38.487 0.011 0.000 0.993 89 N HN 0.546 nan 8.380 nan 0.000 0.426 90 K N -0.188 120.222 120.400 0.018 0.000 2.057 90 K HA -0.157 4.163 4.320 -0.001 0.000 0.206 90 K C 2.028 178.710 176.600 0.136 0.000 1.050 90 K CA 0.812 57.133 56.287 0.056 0.000 0.935 90 K CB -0.216 32.313 32.500 0.047 0.000 0.715 90 K HN 0.081 nan 8.250 nan 0.000 0.439 91 Y N 1.026 121.351 120.300 0.041 0.000 2.181 91 Y HA -0.158 4.392 4.550 -0.001 0.000 0.288 91 Y C 2.044 178.137 175.900 0.322 0.000 1.146 91 Y CA 1.486 59.703 58.100 0.195 0.000 1.164 91 Y CB -0.468 38.141 38.460 0.249 0.000 0.982 91 Y HN 0.191 nan 8.280 nan 0.000 0.515 92 A N 0.436 123.469 122.820 0.355 0.000 1.877 92 A HA -0.213 4.106 4.320 -0.001 0.000 0.216 92 A C 2.388 179.976 177.584 0.006 0.000 1.186 92 A CA 1.850 54.066 52.037 0.299 0.000 0.620 92 A CB -0.841 18.353 19.000 0.323 0.000 0.822 92 A HN 0.521 nan 8.150 nan 0.000 0.443 93 R N -0.091 120.419 120.500 0.017 0.000 2.081 93 R HA -0.170 4.169 4.340 -0.001 0.000 0.235 93 R C 1.946 178.188 176.300 -0.097 0.000 1.131 93 R CA 1.863 57.936 56.100 -0.044 0.000 0.960 93 R CB -0.309 29.984 30.300 -0.012 0.000 0.856 93 R HN 0.665 nan 8.270 nan 0.000 0.436 94 E N -0.270 119.885 120.200 -0.075 0.000 2.204 94 E HA -0.109 4.240 4.350 -0.001 0.000 0.195 94 E C 0.867 177.350 176.600 -0.195 0.000 0.990 94 E CA 0.771 57.112 56.400 -0.099 0.000 0.821 94 E CB 0.072 29.748 29.700 -0.040 0.000 0.750 94 E HN 0.411 nan 8.360 nan 0.000 0.477 95 N N 0.750 119.265 118.700 -0.309 0.000 2.235 95 N HA 0.001 4.741 4.740 -0.001 0.000 0.209 95 N C -0.768 174.252 175.510 -0.817 0.000 1.122 95 N CA 0.224 52.974 53.050 -0.501 0.000 0.845 95 N CB 0.678 38.843 38.487 -0.537 0.000 1.004 95 N HN 0.133 nan 8.380 nan 0.000 0.499 96 E N 0.529 120.406 120.200 -0.538 0.000 2.476 96 E HA -0.190 4.159 4.350 -0.001 0.000 0.251 96 E C -0.826 175.437 176.600 -0.561 0.000 1.130 96 E CA 0.705 56.821 56.400 -0.473 0.000 0.736 96 E CB -1.299 28.180 29.700 -0.368 0.000 1.298 96 E HN 0.445 nan 8.360 nan 0.000 0.400 97 H N -0.668 118.233 119.070 -0.281 0.000 2.572 97 H HA 0.221 4.777 4.556 -0.001 0.000 0.359 97 H C -1.928 173.334 175.328 -0.110 0.000 1.134 97 H CA -2.434 53.467 56.048 -0.245 0.000 1.187 97 H CB 1.388 30.868 29.762 -0.470 0.000 1.597 97 H HN -0.072 nan 8.280 nan 0.000 0.524 98 P HA 0.034 nan 4.420 nan 0.000 0.249 98 P C 0.080 177.448 177.300 0.112 0.000 1.593 98 P CA -0.384 62.749 63.100 0.055 0.000 0.896 98 P CB -0.197 31.510 31.700 0.012 0.000 1.581 99 L N 1.236 122.560 121.223 0.169 0.000 2.433 99 L HA 0.170 4.509 4.340 -0.001 0.000 0.275 99 L C -0.262 176.705 176.870 0.162 0.000 1.128 99 L CA -0.275 54.687 54.840 0.203 0.000 0.875 99 L CB -0.190 42.072 42.059 0.338 0.000 1.171 99 L HN -0.070 nan 8.230 nan 0.000 0.463 100 L N 6.585 127.883 121.223 0.126 0.000 2.282 100 L HA 0.439 4.779 4.340 -0.001 0.000 0.288 100 L C -0.677 176.253 176.870 0.102 0.000 1.033 100 L CA 0.092 54.992 54.840 0.099 0.000 0.807 100 L CB 1.268 43.372 42.059 0.075 0.000 1.209 100 L HN 0.815 nan 8.230 nan 0.000 0.423 101 C N 4.537 123.895 119.300 0.096 0.000 2.351 101 C HA 0.923 5.382 4.460 -0.001 0.000 0.326 101 C C 0.369 175.412 174.990 0.088 0.000 1.272 101 C CA 0.254 59.335 59.018 0.106 0.000 1.650 101 C CB 0.324 28.136 27.740 0.121 0.000 2.257 101 C HN 1.015 nan 8.230 nan 0.000 0.505 102 T N 3.621 118.232 114.554 0.096 0.000 2.864 102 T HA 0.837 5.186 4.350 -0.001 0.000 0.289 102 T C -0.889 173.884 174.700 0.122 0.000 1.082 102 T CA -0.731 61.424 62.100 0.092 0.000 1.009 102 T CB 1.441 70.356 68.868 0.080 0.000 1.234 102 T HN 0.892 nan 8.240 nan 0.000 0.526 103 L N -1.884 119.421 121.223 0.136 0.000 2.327 103 L HA 0.974 5.313 4.340 -0.001 0.000 0.258 103 L C -0.589 176.429 176.870 0.246 0.000 1.024 103 L CA -1.187 53.779 54.840 0.210 0.000 0.825 103 L CB 1.278 43.463 42.059 0.211 0.000 1.386 103 L HN 1.104 nan 8.230 nan 0.000 0.417 104 E N 0.283 120.659 120.200 0.294 0.000 2.363 104 E HA 0.332 4.682 4.350 -0.001 0.000 0.281 104 E C -1.394 175.156 176.600 -0.083 0.000 0.953 104 E CA -0.800 55.684 56.400 0.140 0.000 0.778 104 E CB 1.947 31.686 29.700 0.064 0.000 1.220 104 E HN 0.698 nan 8.360 nan 0.000 0.431 105 K N 1.797 121.971 120.400 -0.377 0.000 2.484 105 K HA 0.172 4.491 4.320 -0.001 0.000 0.280 105 K C 0.159 176.564 176.600 -0.325 0.000 1.013 105 K CA 0.393 56.265 56.287 -0.691 0.000 1.029 105 K CB 0.710 32.910 32.500 -0.500 0.000 0.902 105 K HN 0.513 nan 8.250 nan 0.000 0.481 106 A N 0.000 122.649 122.820 -0.286 0.000 2.254 106 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 106 A CA 0.000 51.956 52.037 -0.134 0.000 0.836 106 A CB 0.000 18.947 19.000 -0.088 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486