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 1ezv_1_G DATA FIRST_RESID 2 DATA SEQUENCE GPPSGKTYMG WWGHMGGPKQ KGITSYAVSP YAQKPLQGIF HNAVFNSFRR DATA SEQUENCE FKSQFLYVLI PAGIYWYWWK NGNEYNEFLY SKAGREELER VNV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.885 174.900 -0.025 0.000 0.946 2 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 3 P HA 0.373 nan 4.420 nan 0.000 0.265 3 P C -1.852 175.432 177.300 -0.025 0.000 1.193 3 P CA -0.599 62.487 63.100 -0.023 0.000 0.765 3 P CB 0.031 31.718 31.700 -0.022 0.000 0.823 4 P HA 0.185 nan 4.420 nan 0.000 0.302 4 P C -0.572 176.712 177.300 -0.026 0.000 1.301 4 P CA -0.261 62.824 63.100 -0.025 0.000 0.770 4 P CB 0.308 31.995 31.700 -0.022 0.000 1.458 5 S N -2.546 113.139 115.700 -0.026 0.000 2.570 5 S HA 0.501 4.971 4.470 0.000 0.000 0.286 5 S C -0.493 174.090 174.600 -0.028 0.000 1.143 5 S CA -0.458 57.725 58.200 -0.027 0.000 0.921 5 S CB 0.313 63.496 63.200 -0.029 0.000 1.108 5 S HN 0.693 nan 8.310 nan 0.000 0.456 6 G N 3.852 112.636 108.800 -0.026 0.000 2.398 6 G HA2 0.315 4.275 3.960 0.000 0.000 0.246 6 G HA3 0.315 4.275 3.960 0.000 0.000 0.246 6 G C -0.254 174.617 174.900 -0.048 0.000 1.289 6 G CA -0.209 44.871 45.100 -0.032 0.000 0.869 6 G HN 0.591 nan 8.290 nan 0.000 0.543 7 K N 1.193 121.551 120.400 -0.071 0.000 2.412 7 K HA 0.198 4.518 4.320 0.000 0.000 0.281 7 K C 0.989 177.484 176.600 -0.175 0.000 1.027 7 K CA 0.129 56.348 56.287 -0.115 0.000 0.989 7 K CB 0.986 33.405 32.500 -0.134 0.000 0.935 7 K HN 0.751 nan 8.250 nan 0.000 0.475 8 T N -1.274 113.164 114.554 -0.193 0.000 2.718 8 T HA 0.405 4.755 4.350 0.000 0.000 0.267 8 T C 0.538 175.002 174.700 -0.393 0.000 0.957 8 T CA -0.482 61.493 62.100 -0.209 0.000 1.025 8 T CB 0.323 69.167 68.868 -0.040 0.000 1.355 8 T HN 0.484 nan 8.240 nan 0.000 0.572 9 Y N -0.338 119.963 120.300 0.002 0.000 2.584 9 Y HA 0.539 5.089 4.550 0.000 0.000 0.254 9 Y C 0.518 176.406 175.900 -0.021 0.000 1.177 9 Y CA -0.658 57.437 58.100 -0.008 0.000 1.216 9 Y CB 0.592 39.044 38.460 -0.013 0.000 1.172 9 Y HN 0.409 nan 8.280 nan 0.000 0.529 10 M N -0.109 119.530 119.600 0.064 0.000 2.326 10 M HA 0.605 5.086 4.480 0.000 0.000 0.292 10 M C -0.172 176.133 176.300 0.009 0.000 1.081 10 M CA -0.470 54.836 55.300 0.010 0.000 0.919 10 M CB 1.450 34.047 32.600 -0.005 0.000 1.634 10 M HN 0.213 nan 8.290 nan 0.000 0.451 11 G N 3.415 112.190 108.800 -0.041 0.000 3.227 11 G HA2 0.435 4.395 3.960 0.000 0.000 0.171 11 G HA3 0.435 4.395 3.960 0.000 0.000 0.171 11 G C -1.484 173.362 174.900 -0.091 0.000 1.463 11 G CA -0.403 44.675 45.100 -0.037 0.000 1.016 11 G HN 0.737 nan 8.290 nan 0.000 0.594 12 W N -1.354 119.469 121.300 -0.795 0.000 3.038 12 W HA 0.401 5.062 4.660 0.000 0.000 0.347 12 W C -1.031 175.120 176.519 -0.614 0.000 1.219 12 W CA -1.421 55.533 57.345 -0.651 0.000 1.142 12 W CB 1.053 30.318 29.460 -0.326 0.000 1.484 12 W HN 0.424 nan 8.180 nan 0.000 0.586 13 W N 2.053 123.178 121.300 -0.292 0.000 2.534 13 W HA 0.270 4.930 4.660 0.000 0.000 0.340 13 W C 1.331 177.862 176.519 0.020 0.000 1.352 13 W CA 2.252 59.509 57.345 -0.146 0.000 1.305 13 W CB -0.507 28.892 29.460 -0.102 0.000 1.299 13 W HN 0.698 nan 8.180 nan 0.000 0.572 14 G N 1.958 110.899 108.800 0.234 0.000 2.258 14 G HA2 -0.332 3.628 3.960 0.000 0.000 0.233 14 G HA3 -0.332 3.628 3.960 0.000 0.000 0.233 14 G C -0.043 175.001 174.900 0.239 0.000 1.006 14 G CA 0.280 45.520 45.100 0.233 0.000 0.620 14 G HN 1.172 nan 8.290 nan 0.000 0.511 15 H N -3.379 115.751 119.070 0.101 0.000 2.823 15 H HA 0.685 5.241 4.556 0.000 0.000 0.222 15 H C 1.167 176.511 175.328 0.026 0.000 1.414 15 H CA -0.140 55.944 56.048 0.060 0.000 1.289 15 H CB 0.100 29.901 29.762 0.065 0.000 1.970 15 H HN 0.067 nan 8.280 nan 0.000 0.517 16 M N 1.302 120.820 119.600 -0.137 0.000 2.374 16 M HA 0.199 4.679 4.480 0.000 0.000 0.264 16 M C 1.882 178.128 176.300 -0.090 0.000 1.067 16 M CA 1.875 57.054 55.300 -0.202 0.000 1.103 16 M CB -0.262 32.204 32.600 -0.224 0.000 1.402 16 M HN 0.961 nan 8.290 nan 0.000 0.444 17 G N -1.335 107.455 108.800 -0.016 0.000 2.176 17 G HA2 -0.152 3.808 3.960 0.000 0.000 0.232 17 G HA3 -0.152 3.808 3.960 0.000 0.000 0.232 17 G C 0.516 175.426 174.900 0.016 0.000 0.986 17 G CA -0.065 45.045 45.100 0.016 0.000 0.643 17 G HN 0.866 nan 8.290 nan 0.000 0.522 18 G N 0.456 109.254 108.800 -0.002 0.000 2.651 18 G HA2 0.596 4.556 3.960 0.000 0.000 0.260 18 G HA3 0.596 4.556 3.960 0.000 0.000 0.260 18 G C -0.738 174.171 174.900 0.014 0.000 1.216 18 G CA 0.032 45.133 45.100 0.002 0.000 0.913 18 G HN 0.409 nan 8.290 nan 0.000 0.535 19 P HA 0.227 nan 4.420 nan 0.000 0.274 19 P C -0.585 176.724 177.300 0.014 0.000 1.246 19 P CA -0.446 62.663 63.100 0.015 0.000 0.795 19 P CB 0.821 32.529 31.700 0.012 0.000 1.006 20 K N 1.772 122.182 120.400 0.016 0.000 2.447 20 K HA 0.074 4.394 4.320 0.000 0.000 0.281 20 K C 0.364 176.971 176.600 0.012 0.000 1.031 20 K CA 0.262 56.559 56.287 0.016 0.000 1.019 20 K CB 0.263 32.773 32.500 0.016 0.000 0.918 20 K HN 0.465 nan 8.250 nan 0.000 0.476 21 Q N 2.414 122.221 119.800 0.012 0.000 2.271 21 Q HA 0.304 4.644 4.340 0.000 0.000 0.258 21 Q C -0.646 175.358 176.000 0.007 0.000 0.936 21 Q CA -0.363 55.445 55.803 0.008 0.000 0.909 21 Q CB 2.000 30.742 28.738 0.007 0.000 1.253 21 Q HN 0.360 nan 8.270 nan 0.000 0.440 22 K N 0.284 120.687 120.400 0.005 0.000 2.543 22 K HA 0.460 4.780 4.320 0.000 0.000 0.255 22 K C -0.070 176.532 176.600 0.004 0.000 0.934 22 K CA 0.185 56.474 56.287 0.004 0.000 0.810 22 K CB 1.415 33.919 32.500 0.006 0.000 1.315 22 K HN 0.693 nan 8.250 nan 0.000 0.433 23 G N 2.806 111.607 108.800 0.002 0.000 2.234 23 G HA2 -0.219 3.742 3.960 0.000 0.000 0.235 23 G HA3 -0.219 3.742 3.960 0.000 0.000 0.235 23 G C -0.065 174.839 174.900 0.006 0.000 0.997 23 G CA 0.138 45.242 45.100 0.006 0.000 0.623 23 G HN 0.489 nan 8.290 nan 0.000 0.514 24 I N 2.352 122.923 120.570 0.001 0.000 2.371 24 I HA 0.479 4.649 4.170 0.000 0.000 0.290 24 I C 0.087 176.190 176.117 -0.023 0.000 1.028 24 I CA -0.053 61.247 61.300 0.000 0.000 1.345 24 I CB 1.609 39.609 38.000 0.001 0.000 1.407 24 I HN 0.003 nan 8.210 nan 0.000 0.501 25 T N 4.549 119.086 114.554 -0.028 0.000 2.812 25 T HA 0.426 4.776 4.350 0.000 0.000 0.282 25 T C -0.235 174.372 174.700 -0.156 0.000 0.990 25 T CA -0.742 61.283 62.100 -0.124 0.000 0.960 25 T CB 1.419 70.208 68.868 -0.130 0.000 0.948 25 T HN 0.704 nan 8.240 nan 0.000 0.438 26 S N 2.596 118.147 115.700 -0.249 0.000 2.578 26 S HA 0.835 5.305 4.470 0.000 0.000 0.301 26 S C -1.454 172.956 174.600 -0.316 0.000 1.091 26 S CA -0.754 57.359 58.200 -0.146 0.000 1.032 26 S CB 1.015 64.183 63.200 -0.052 0.000 1.064 26 S HN 0.586 nan 8.310 nan 0.000 0.508 27 Y N -0.270 120.032 120.300 0.002 0.000 2.512 27 Y HA 0.807 5.357 4.550 0.000 0.000 0.348 27 Y C 0.264 176.165 175.900 0.001 0.000 0.990 27 Y CA -0.654 57.447 58.100 0.002 0.000 1.033 27 Y CB 2.295 40.756 38.460 0.002 0.000 1.259 27 Y HN 1.183 nan 8.280 nan 0.000 0.461 28 A N 0.935 123.849 122.820 0.156 0.000 2.602 28 A HA 0.912 5.232 4.320 0.000 0.000 0.290 28 A C -2.082 175.547 177.584 0.075 0.000 1.114 28 A CA -0.777 51.314 52.037 0.091 0.000 0.683 28 A CB 1.468 20.499 19.000 0.052 0.000 1.281 28 A HN 0.466 nan 8.150 nan 0.000 0.416 29 V N 0.499 120.445 119.914 0.054 0.000 2.760 29 V HA 0.547 4.667 4.120 0.000 0.000 0.309 29 V C 0.595 176.718 176.094 0.049 0.000 1.077 29 V CA -0.465 61.865 62.300 0.049 0.000 0.910 29 V CB 1.912 33.759 31.823 0.040 0.000 1.008 29 V HN 1.188 nan 8.190 nan 0.000 0.424 30 S N 5.361 121.099 115.700 0.065 0.000 2.563 30 S HA 0.075 4.545 4.470 0.000 0.000 0.294 30 S C -1.278 173.374 174.600 0.085 0.000 1.279 30 S CA -0.284 57.976 58.200 0.100 0.000 1.069 30 S CB 0.827 64.114 63.200 0.145 0.000 0.828 30 S HN 0.624 nan 8.310 nan 0.000 0.497 31 P HA -0.117 nan 4.420 nan 0.000 0.217 31 P C 0.508 177.776 177.300 -0.053 0.000 1.148 31 P CA 1.428 64.502 63.100 -0.043 0.000 0.828 31 P CB -0.055 31.566 31.700 -0.132 0.000 0.783 32 Y N -0.579 119.718 120.300 -0.004 0.000 2.293 32 Y HA -0.073 4.477 4.550 0.000 0.000 0.291 32 Y C 2.442 178.341 175.900 -0.002 0.000 1.137 32 Y CA 1.195 59.292 58.100 -0.004 0.000 1.202 32 Y CB -0.908 37.549 38.460 -0.004 0.000 0.990 32 Y HN -0.083 nan 8.280 nan 0.000 0.537 33 A N -0.644 122.268 122.820 0.154 0.000 2.251 33 A HA 0.057 4.377 4.320 0.000 0.000 0.209 33 A C 0.766 178.378 177.584 0.048 0.000 1.187 33 A CA -0.014 52.074 52.037 0.086 0.000 0.823 33 A CB -0.254 18.787 19.000 0.068 0.000 0.846 33 A HN 0.349 nan 8.150 nan 0.000 0.486 34 Q N -0.346 119.475 119.800 0.034 0.000 2.205 34 Q HA 0.338 4.678 4.340 0.000 0.000 0.249 34 Q C -0.528 175.474 176.000 0.003 0.000 0.948 34 Q CA -0.758 55.052 55.803 0.011 0.000 0.895 34 Q CB 1.193 29.929 28.738 -0.003 0.000 1.249 34 Q HN 0.253 nan 8.270 nan 0.000 0.458 35 K N 3.014 123.413 120.400 -0.001 0.000 2.453 35 K HA 0.043 4.363 4.320 0.000 0.000 0.280 35 K C -2.084 174.511 176.600 -0.008 0.000 1.045 35 K CA -0.951 55.335 56.287 -0.001 0.000 1.059 35 K CB 0.172 32.670 32.500 -0.002 0.000 0.901 35 K HN 0.298 nan 8.250 nan 0.000 0.475 36 P HA -0.158 nan 4.420 nan 0.000 0.264 36 P C -0.523 176.773 177.300 -0.007 0.000 1.173 36 P CA 0.457 63.550 63.100 -0.011 0.000 0.761 36 P CB 0.368 32.068 31.700 -0.001 0.000 0.794 37 L N 2.453 123.667 121.223 -0.013 0.000 2.436 37 L HA -0.007 4.334 4.340 0.000 0.000 0.244 37 L C 1.519 178.396 176.870 0.012 0.000 1.396 37 L CA 0.478 55.310 54.840 -0.012 0.000 1.217 37 L CB -1.233 40.810 42.059 -0.027 0.000 1.420 37 L HN 0.498 nan 8.230 nan 0.000 0.434 38 Q N -1.547 118.270 119.800 0.028 0.000 2.135 38 Q HA 0.239 4.579 4.340 0.000 0.000 0.222 38 Q C 1.178 177.226 176.000 0.080 0.000 0.808 38 Q CA 0.127 55.969 55.803 0.065 0.000 1.049 38 Q CB 0.823 29.596 28.738 0.060 0.000 1.168 38 Q HN 0.358 nan 8.270 nan 0.000 0.483 39 G N 1.585 110.413 108.800 0.046 0.000 2.518 39 G HA2 0.094 4.054 3.960 0.000 0.000 0.213 39 G HA3 0.094 4.054 3.960 0.000 0.000 0.213 39 G C 0.581 175.526 174.900 0.075 0.000 1.226 39 G CA -0.289 44.839 45.100 0.047 0.000 0.822 39 G HN 0.343 nan 8.290 nan 0.000 0.546 40 I N 1.218 121.789 120.570 0.002 0.000 2.919 40 I HA 0.133 4.304 4.170 0.000 0.000 0.303 40 I C -0.201 175.876 176.117 -0.066 0.000 1.221 40 I CA 1.100 62.357 61.300 -0.072 0.000 1.444 40 I CB -0.400 37.482 38.000 -0.198 0.000 1.331 40 I HN 0.290 nan 8.210 nan 0.000 0.572 41 F N 3.635 123.640 119.950 0.091 0.000 2.183 41 F HA -0.254 4.273 4.527 0.000 0.000 0.318 41 F C 0.988 176.924 175.800 0.227 0.000 1.259 41 F CA 0.445 58.525 58.000 0.133 0.000 0.912 41 F CB -0.515 38.548 39.000 0.105 0.000 4.135 41 F HN 0.830 nan 8.300 nan 0.000 0.137 42 H N -0.078 119.197 119.070 0.340 0.000 5.017 42 H HA -0.316 4.240 4.556 0.000 0.000 0.071 42 H C 1.086 176.580 175.328 0.277 0.000 0.562 42 H CA 2.449 58.632 56.048 0.225 0.000 1.051 42 H CB -0.895 28.959 29.762 0.153 0.000 0.480 42 H HN 0.581 nan 8.280 nan 0.000 0.749 43 N N -0.429 118.522 118.700 0.419 0.000 2.414 43 N HA 0.424 5.164 4.740 0.000 0.000 0.177 43 N C -0.535 175.094 175.510 0.199 0.000 1.062 43 N CA 0.655 53.905 53.050 0.333 0.000 0.890 43 N CB 1.185 39.774 38.487 0.170 0.000 1.070 43 N HN 0.393 nan 8.380 nan 0.000 0.454 44 A N 0.135 123.035 122.820 0.133 0.000 3.127 44 A HA 0.542 4.862 4.320 0.000 0.000 0.319 44 A C -0.277 177.306 177.584 -0.002 0.000 1.104 44 A CA -0.312 51.697 52.037 -0.047 0.000 0.802 44 A CB 0.432 19.381 19.000 -0.086 0.000 1.193 44 A HN 0.068 nan 8.150 nan 0.000 0.479 45 V N 0.993 120.975 119.914 0.114 0.000 3.188 45 V HA 0.105 4.225 4.120 0.000 0.000 0.258 45 V C 1.131 177.381 176.094 0.259 0.000 1.702 45 V CA 1.204 63.629 62.300 0.209 0.000 1.020 45 V CB -0.408 31.692 31.823 0.462 0.000 0.884 45 V HN 0.916 nan 8.190 nan 0.000 0.399 46 F N 1.339 121.376 119.950 0.145 0.000 2.512 46 F HA 0.184 4.711 4.527 0.000 0.000 0.296 46 F C 1.674 177.533 175.800 0.099 0.000 1.110 46 F CA 1.741 59.804 58.000 0.105 0.000 1.446 46 F CB -0.756 38.283 39.000 0.065 0.000 1.092 46 F HN 0.324 nan 8.300 nan 0.000 0.554 47 N N 0.742 118.964 118.700 -0.796 0.000 2.022 47 N HA -0.137 4.603 4.740 0.000 0.000 0.195 47 N C 1.204 176.594 175.510 -0.199 0.000 1.063 47 N CA 1.543 54.222 53.050 -0.618 0.000 0.851 47 N CB -0.534 37.627 38.487 -0.545 0.000 1.050 47 N HN 0.284 nan 8.380 nan 0.000 0.425 48 S N -1.965 113.663 115.700 -0.120 0.000 2.633 48 S HA 0.198 4.668 4.470 0.000 0.000 0.257 48 S C -0.037 174.635 174.600 0.120 0.000 1.265 48 S CA 0.134 58.313 58.200 -0.036 0.000 0.980 48 S CB -0.492 62.649 63.200 -0.098 0.000 1.017 48 S HN 0.439 nan 8.310 nan 0.000 0.577 49 F N -1.189 118.759 119.950 -0.003 0.000 2.914 49 F HA -0.243 4.284 4.527 0.000 0.000 0.304 49 F C 1.446 177.261 175.800 0.025 0.000 0.712 49 F CA 0.737 58.742 58.000 0.009 0.000 1.211 49 F CB -0.603 38.394 39.000 -0.007 0.000 1.515 49 F HN 0.475 nan 8.300 nan 0.000 0.350 50 R N 1.319 121.928 120.500 0.180 0.000 2.055 50 R HA 0.123 4.464 4.340 0.000 0.000 0.221 50 R C 1.131 177.526 176.300 0.158 0.000 1.154 50 R CA 1.247 57.427 56.100 0.134 0.000 0.975 50 R CB -0.203 30.137 30.300 0.066 0.000 0.869 50 R HN 0.055 nan 8.270 nan 0.000 0.437 51 R N 0.323 120.902 120.500 0.131 0.000 3.641 51 R HA 0.093 4.433 4.340 0.000 0.000 0.189 51 R C -0.910 175.526 176.300 0.227 0.000 1.706 51 R CA 0.377 56.551 56.100 0.124 0.000 1.311 51 R CB -1.133 29.198 30.300 0.052 0.000 1.330 51 R HN 0.412 nan 8.270 nan 0.000 0.727 52 F N -0.618 119.402 119.950 0.116 0.000 3.493 52 F HA 0.032 4.560 4.527 0.000 0.000 0.377 52 F C 0.945 176.856 175.800 0.184 0.000 1.117 52 F CA -0.213 57.883 58.000 0.160 0.000 0.629 52 F CB -0.197 38.879 39.000 0.127 0.000 1.945 52 F HN 0.268 nan 8.300 nan 0.000 0.431 53 K N -0.095 120.504 120.400 0.332 0.000 2.137 53 K HA 0.023 4.344 4.320 0.000 0.000 0.202 53 K C 1.768 178.593 176.600 0.375 0.000 1.052 53 K CA 1.480 57.917 56.287 0.250 0.000 0.961 53 K CB 0.104 32.687 32.500 0.139 0.000 0.741 53 K HN 0.172 nan 8.250 nan 0.000 0.452 54 S N 0.960 116.826 115.700 0.277 0.000 2.383 54 S HA -0.088 4.383 4.470 0.000 0.000 0.227 54 S C 1.668 176.470 174.600 0.336 0.000 1.026 54 S CA 0.916 59.270 58.200 0.257 0.000 0.981 54 S CB 0.001 63.309 63.200 0.180 0.000 0.818 54 S HN 0.271 nan 8.310 nan 0.000 0.472 55 Q N 0.475 120.453 119.800 0.297 0.000 2.349 55 Q HA 0.221 4.561 4.340 0.000 0.000 0.209 55 Q C 1.925 178.065 176.000 0.233 0.000 0.920 55 Q CA 0.377 56.323 55.803 0.237 0.000 0.901 55 Q CB -0.525 28.104 28.738 -0.182 0.000 1.021 55 Q HN 0.779 nan 8.270 nan 0.000 0.519 56 F N -0.305 119.742 119.950 0.161 0.000 2.250 56 F HA -0.088 4.439 4.527 0.000 0.000 0.301 56 F C 1.618 177.491 175.800 0.122 0.000 1.077 56 F CA 0.756 58.929 58.000 0.287 0.000 1.348 56 F CB -0.405 38.853 39.000 0.431 0.000 1.040 56 F HN -0.087 nan 8.300 nan 0.000 0.509 57 L N -0.620 120.182 121.223 -0.702 0.000 2.109 57 L HA -0.158 4.182 4.340 0.000 0.000 0.207 57 L C 2.394 179.006 176.870 -0.431 0.000 1.086 57 L CA 1.201 55.572 54.840 -0.782 0.000 0.760 57 L CB -0.886 40.683 42.059 -0.817 0.000 0.910 57 L HN 0.184 nan 8.230 nan 0.000 0.437 58 Y N -0.819 119.402 120.300 -0.131 0.000 2.274 58 Y HA -0.202 4.348 4.550 0.000 0.000 0.290 58 Y C 2.444 178.320 175.900 -0.040 0.000 1.145 58 Y CA 0.889 58.947 58.100 -0.071 0.000 1.203 58 Y CB -0.464 37.957 38.460 -0.065 0.000 0.984 58 Y HN -0.085 nan 8.280 nan 0.000 0.533 59 V N -0.822 119.157 119.914 0.109 0.000 2.426 59 V HA -0.186 3.934 4.120 0.000 0.000 0.242 59 V C 2.197 178.345 176.094 0.090 0.000 1.036 59 V CA 0.883 63.248 62.300 0.107 0.000 1.044 59 V CB -0.495 31.418 31.823 0.149 0.000 0.688 59 V HN 0.300 nan 8.190 nan 0.000 0.462 60 L N -0.206 121.047 121.223 0.049 0.000 2.056 60 L HA -0.081 4.259 4.340 0.000 0.000 0.207 60 L C 2.310 179.195 176.870 0.024 0.000 1.078 60 L CA 2.088 56.950 54.840 0.038 0.000 0.749 60 L CB -0.578 41.478 42.059 -0.004 0.000 0.901 60 L HN 0.301 nan 8.230 nan 0.000 0.433 61 I N 0.154 120.709 120.570 -0.025 0.000 2.252 61 I HA -0.194 3.976 4.170 0.000 0.000 0.245 61 I C -0.275 175.904 176.117 0.105 0.000 1.102 61 I CA 1.042 62.350 61.300 0.013 0.000 1.385 61 I CB -1.554 36.417 38.000 -0.048 0.000 1.064 61 I HN 0.200 nan 8.210 nan 0.000 0.414 62 P HA -0.116 nan 4.420 nan 0.000 0.217 62 P C 1.528 179.018 177.300 0.317 0.000 1.150 62 P CA 1.554 64.795 63.100 0.234 0.000 0.832 62 P CB 0.010 31.819 31.700 0.181 0.000 0.787 63 A N 0.012 122.963 122.820 0.219 0.000 1.877 63 A HA -0.082 4.238 4.320 0.000 0.000 0.216 63 A C 2.505 180.270 177.584 0.301 0.000 1.186 63 A CA 2.112 54.291 52.037 0.237 0.000 0.620 63 A CB -1.918 17.169 19.000 0.145 0.000 0.822 63 A HN 0.258 nan 8.150 nan 0.000 0.443 64 G N 0.175 109.107 108.800 0.219 0.000 2.459 64 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 64 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 64 G C 1.536 176.642 174.900 0.344 0.000 1.183 64 G CA 1.214 46.449 45.100 0.226 0.000 0.776 64 G HN 0.480 nan 8.290 nan 0.000 0.552 65 I N -0.819 119.931 120.570 0.301 0.000 2.151 65 I HA -0.255 3.915 4.170 0.000 0.000 0.243 65 I C 2.505 178.786 176.117 0.273 0.000 1.080 65 I CA 1.329 62.778 61.300 0.249 0.000 1.339 65 I CB -0.267 37.810 38.000 0.128 0.000 1.039 65 I HN 0.152 nan 8.210 nan 0.000 0.409 66 Y N -1.233 119.291 120.300 0.375 0.000 2.337 66 Y HA -0.221 4.330 4.550 0.000 0.000 0.293 66 Y C 2.232 178.403 175.900 0.452 0.000 1.123 66 Y CA 1.305 59.666 58.100 0.435 0.000 1.201 66 Y CB -0.325 38.327 38.460 0.318 0.000 1.011 66 Y HN 0.241 nan 8.280 nan 0.000 0.545 67 W N -0.928 120.596 121.300 0.373 0.000 2.409 67 W HA -0.237 4.423 4.660 0.000 0.000 0.299 67 W C 1.812 178.541 176.519 0.350 0.000 1.203 67 W CA 1.487 59.022 57.345 0.316 0.000 1.298 67 W CB -0.830 28.728 29.460 0.163 0.000 1.127 67 W HN 0.050 nan 8.180 nan 0.000 0.528 68 Y N -0.540 119.896 120.300 0.227 0.000 2.128 68 Y HA -0.259 4.291 4.550 0.000 0.000 0.284 68 Y C 2.238 178.143 175.900 0.009 0.000 1.154 68 Y CA 1.849 59.948 58.100 -0.003 0.000 1.149 68 Y CB -1.648 36.893 38.460 0.136 0.000 0.976 68 Y HN 0.130 nan 8.280 nan 0.000 0.505 69 W N -0.233 121.128 121.300 0.101 0.000 2.363 69 W HA -0.245 4.416 4.660 0.001 0.000 0.296 69 W C 2.462 179.000 176.519 0.031 0.000 1.212 69 W CA 1.319 58.666 57.345 0.004 0.000 1.260 69 W CB -1.065 28.360 29.460 -0.059 0.000 1.131 69 W HN 0.358 nan 8.180 nan 0.000 0.530 70 W N 1.514 122.779 121.300 -0.059 0.000 2.407 70 W HA -0.169 4.491 4.660 0.000 0.000 0.305 70 W C 1.976 178.371 176.519 -0.208 0.000 1.196 70 W CA 1.338 58.563 57.345 -0.201 0.000 1.311 70 W CB -0.479 28.902 29.460 -0.133 0.000 1.135 70 W HN -0.301 nan 8.180 nan 0.000 0.514 71 K N 0.729 120.801 120.400 -0.547 0.000 2.103 71 K HA -0.230 4.091 4.320 0.000 0.000 0.207 71 K C 1.792 178.147 176.600 -0.409 0.000 1.048 71 K CA 1.313 57.230 56.287 -0.616 0.000 0.930 71 K CB -0.901 31.151 32.500 -0.747 0.000 0.716 71 K HN 0.282 nan 8.250 nan 0.000 0.444 72 N N 0.340 118.889 118.700 -0.252 0.000 2.058 72 N HA -0.131 4.610 4.740 0.000 0.000 0.191 72 N C 1.880 177.309 175.510 -0.135 0.000 1.037 72 N CA 1.563 54.527 53.050 -0.143 0.000 0.848 72 N CB -0.156 38.298 38.487 -0.056 0.000 1.021 72 N HN 0.230 nan 8.380 nan 0.000 0.422 73 G N 0.219 108.905 108.800 -0.190 0.000 2.448 73 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 73 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 73 G C 1.583 176.345 174.900 -0.230 0.000 1.127 73 G CA 0.640 45.651 45.100 -0.148 0.000 0.766 73 G HN 0.379 nan 8.290 nan 0.000 0.552 74 N N 0.367 118.765 118.700 -0.502 0.000 2.135 74 N HA -0.032 4.708 4.740 0.000 0.000 0.186 74 N C 2.159 177.550 175.510 -0.200 0.000 1.027 74 N CA 1.174 53.934 53.050 -0.484 0.000 0.849 74 N CB -0.093 37.940 38.487 -0.756 0.000 1.002 74 N HN 0.413 nan 8.380 nan 0.000 0.425 75 E N -1.078 119.030 120.200 -0.154 0.000 2.204 75 E HA -0.225 4.125 4.350 0.000 0.000 0.195 75 E C 1.203 177.857 176.600 0.090 0.000 0.990 75 E CA 0.712 57.092 56.400 -0.033 0.000 0.821 75 E CB -0.134 29.538 29.700 -0.046 0.000 0.750 75 E HN 0.480 nan 8.360 nan 0.000 0.477 76 Y N 2.007 122.281 120.300 -0.043 0.000 2.263 76 Y HA -0.140 4.410 4.550 0.000 0.000 0.292 76 Y C 1.965 177.940 175.900 0.125 0.000 1.130 76 Y CA 1.228 59.355 58.100 0.046 0.000 1.179 76 Y CB -0.235 38.228 38.460 0.004 0.000 0.998 76 Y HN -0.017 nan 8.280 nan 0.000 0.532 77 N N 0.439 119.130 118.700 -0.014 0.000 2.188 77 N HA -0.208 4.532 4.740 0.000 0.000 0.184 77 N C 1.849 177.403 175.510 0.073 0.000 1.018 77 N CA 1.358 54.397 53.050 -0.017 0.000 0.858 77 N CB -0.167 38.317 38.487 -0.005 0.000 0.989 77 N HN 0.589 nan 8.380 nan 0.000 0.426 78 E N -0.378 119.853 120.200 0.051 0.000 2.051 78 E HA -0.188 4.162 4.350 0.000 0.000 0.192 78 E C 1.859 178.512 176.600 0.088 0.000 0.991 78 E CA 0.922 57.364 56.400 0.070 0.000 0.799 78 E CB -0.223 29.507 29.700 0.049 0.000 0.748 78 E HN 0.343 nan 8.360 nan 0.000 0.449 79 F N 1.330 121.251 119.950 -0.050 0.000 2.095 79 F HA -0.215 4.313 4.527 0.000 0.000 0.298 79 F C 1.861 177.576 175.800 -0.141 0.000 1.104 79 F CA 1.441 59.400 58.000 -0.069 0.000 1.232 79 F CB -0.353 38.624 39.000 -0.037 0.000 0.987 79 F HN -0.009 nan 8.300 nan 0.000 0.475 80 L N -1.161 119.827 121.223 -0.393 0.000 2.127 80 L HA -0.261 4.079 4.340 0.000 0.000 0.211 80 L C 1.619 178.068 176.870 -0.702 0.000 1.089 80 L CA 1.395 55.842 54.840 -0.655 0.000 0.757 80 L CB -0.692 41.007 42.059 -0.601 0.000 0.899 80 L HN 0.224 nan 8.230 nan 0.000 0.434 81 Y N -1.094 119.048 120.300 -0.264 0.000 2.485 81 Y HA 0.108 4.658 4.550 0.000 0.000 0.260 81 Y C 1.606 177.408 175.900 -0.162 0.000 1.173 81 Y CA -0.482 57.507 58.100 -0.183 0.000 1.252 81 Y CB 0.194 38.579 38.460 -0.125 0.000 1.123 81 Y HN 0.089 nan 8.280 nan 0.000 0.524 82 S N -0.917 114.701 115.700 -0.136 0.000 2.681 82 S HA 0.193 4.663 4.470 0.000 0.000 0.270 82 S C 1.270 175.762 174.600 -0.180 0.000 1.209 82 S CA -0.780 57.350 58.200 -0.116 0.000 0.988 82 S CB 1.535 64.686 63.200 -0.082 0.000 1.006 82 S HN 0.233 nan 8.310 nan 0.000 0.558 83 K N 0.503 120.835 120.400 -0.113 0.000 2.032 83 K HA -0.116 4.204 4.320 0.000 0.000 0.209 83 K C 2.423 178.934 176.600 -0.148 0.000 1.048 83 K CA 1.426 57.648 56.287 -0.108 0.000 0.927 83 K CB -0.876 31.590 32.500 -0.056 0.000 0.712 83 K HN 0.765 nan 8.250 nan 0.000 0.441 84 A N 0.513 123.255 122.820 -0.131 0.000 2.032 84 A HA -0.125 4.195 4.320 0.000 0.000 0.221 84 A C 2.002 179.417 177.584 -0.282 0.000 1.165 84 A CA 2.017 53.995 52.037 -0.097 0.000 0.645 84 A CB -0.550 18.488 19.000 0.064 0.000 0.807 84 A HN 0.478 nan 8.150 nan 0.000 0.453 85 G N -0.825 107.589 108.800 -0.643 0.000 3.159 85 G HA2 0.177 4.138 3.960 0.000 0.000 0.232 85 G HA3 0.177 4.138 3.960 0.000 0.000 0.232 85 G C 1.234 175.785 174.900 -0.583 0.000 1.116 85 G CA 0.404 44.862 45.100 -1.069 0.000 0.767 85 G HN 0.704 nan 8.290 nan 0.000 0.547 86 R N 0.273 120.546 120.500 -0.378 0.000 2.237 86 R HA 0.150 4.490 4.340 0.000 0.000 0.219 86 R C 1.704 177.881 176.300 -0.205 0.000 1.080 86 R CA 1.345 57.274 56.100 -0.285 0.000 0.995 86 R CB -0.144 30.037 30.300 -0.198 0.000 0.875 86 R HN 0.379 nan 8.270 nan 0.000 0.462 87 E N 1.205 121.306 120.200 -0.165 0.000 2.051 87 E HA -0.195 4.155 4.350 0.000 0.000 0.189 87 E C 1.819 178.371 176.600 -0.079 0.000 0.979 87 E CA 0.980 57.323 56.400 -0.094 0.000 0.803 87 E CB 0.132 29.802 29.700 -0.050 0.000 0.761 87 E HN 0.472 nan 8.360 nan 0.000 0.451 88 E N 0.621 120.776 120.200 -0.076 0.000 2.110 88 E HA -0.195 4.155 4.350 0.000 0.000 0.193 88 E C 2.107 178.651 176.600 -0.093 0.000 0.988 88 E CA 0.788 57.176 56.400 -0.019 0.000 0.804 88 E CB -0.180 29.590 29.700 0.116 0.000 0.745 88 E HN 0.243 nan 8.360 nan 0.000 0.458 89 L N 1.048 122.138 121.223 -0.223 0.000 2.012 89 L HA -0.202 4.138 4.340 0.000 0.000 0.210 89 L C 1.990 178.760 176.870 -0.168 0.000 1.073 89 L CA 2.048 56.719 54.840 -0.281 0.000 0.748 89 L CB -0.626 41.164 42.059 -0.448 0.000 0.891 89 L HN 0.333 nan 8.230 nan 0.000 0.431 90 E N -0.615 119.506 120.200 -0.131 0.000 2.153 90 E HA -0.265 4.085 4.350 0.000 0.000 0.194 90 E C 2.207 178.779 176.600 -0.046 0.000 0.988 90 E CA 0.947 57.299 56.400 -0.080 0.000 0.811 90 E CB 0.070 29.730 29.700 -0.067 0.000 0.746 90 E HN 0.439 nan 8.360 nan 0.000 0.466 91 R N 0.491 120.969 120.500 -0.035 0.000 2.055 91 R HA -0.101 4.240 4.340 0.000 0.000 0.226 91 R C 2.443 178.748 176.300 0.007 0.000 1.135 91 R CA 1.470 57.566 56.100 -0.006 0.000 0.959 91 R CB 0.010 30.317 30.300 0.012 0.000 0.854 91 R HN 0.153 nan 8.270 nan 0.000 0.431 92 V N -0.536 119.384 119.914 0.011 0.000 3.129 92 V HA -0.018 4.102 4.120 0.000 0.000 0.259 92 V C 1.690 177.798 176.094 0.023 0.000 1.116 92 V CA 0.908 63.231 62.300 0.038 0.000 1.127 92 V CB -0.598 31.275 31.823 0.084 0.000 0.742 92 V HN 0.228 nan 8.190 nan 0.000 0.474 93 N N 1.790 120.486 118.700 -0.007 0.000 2.024 93 N HA -0.065 4.675 4.740 0.000 0.000 0.189 93 N C 0.823 176.343 175.510 0.016 0.000 1.095 93 N CA 1.914 54.963 53.050 -0.002 0.000 0.890 93 N CB -0.612 37.861 38.487 -0.024 0.000 1.050 93 N HN 0.417 nan 8.380 nan 0.000 0.429 94 V N 0.000 119.920 119.914 0.010 0.000 2.409 94 V HA 0.000 4.120 4.120 0.000 0.000 0.244 94 V CA 0.000 62.309 62.300 0.015 0.000 1.235 94 V CB 0.000 31.829 31.823 0.010 0.000 1.184 94 V HN 0.000 nan 8.190 nan 0.000 0.556