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 1p84_1_H 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 0.000 174.887 174.900 -0.022 0.000 0.946 2 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 3 P HA 0.486 nan 4.420 nan 0.000 0.272 3 P C -2.321 174.966 177.300 -0.021 0.000 1.223 3 P CA -0.656 62.432 63.100 -0.019 0.000 0.784 3 P CB -0.048 31.642 31.700 -0.018 0.000 0.923 4 P HA 0.158 nan 4.420 nan 0.000 0.268 4 P C -0.437 176.850 177.300 -0.021 0.000 1.205 4 P CA -0.122 62.965 63.100 -0.021 0.000 0.771 4 P CB 0.539 32.227 31.700 -0.019 0.000 0.858 5 S N 1.355 117.041 115.700 -0.023 0.000 2.565 5 S HA 0.629 5.099 4.470 0.000 0.000 0.290 5 S C 0.365 174.950 174.600 -0.025 0.000 1.150 5 S CA -0.597 57.589 58.200 -0.023 0.000 1.058 5 S CB 0.464 63.650 63.200 -0.024 0.000 1.032 5 S HN 0.552 nan 8.310 nan 0.000 0.510 6 G N 3.373 112.158 108.800 -0.025 0.000 2.544 6 G HA2 0.258 4.218 3.960 0.000 0.000 0.242 6 G HA3 0.258 4.218 3.960 0.000 0.000 0.242 6 G C -0.404 174.467 174.900 -0.049 0.000 1.247 6 G CA -0.445 44.636 45.100 -0.033 0.000 0.840 6 G HN 0.655 nan 8.290 nan 0.000 0.578 7 K N 0.797 121.154 120.400 -0.072 0.000 2.368 7 K HA 0.255 4.575 4.320 0.000 0.000 0.282 7 K C 0.887 177.379 176.600 -0.180 0.000 1.035 7 K CA 0.041 56.257 56.287 -0.119 0.000 0.973 7 K CB 1.043 33.459 32.500 -0.139 0.000 0.957 7 K HN 0.744 nan 8.250 nan 0.000 0.474 8 T N -1.417 113.016 114.554 -0.201 0.000 2.762 8 T HA 0.420 4.770 4.350 0.000 0.000 0.272 8 T C 0.447 174.914 174.700 -0.388 0.000 0.982 8 T CA -0.529 61.440 62.100 -0.218 0.000 1.013 8 T CB 0.371 69.207 68.868 -0.054 0.000 1.309 8 T HN 0.471 nan 8.240 nan 0.000 0.572 9 Y N -0.192 120.105 120.300 -0.005 0.000 2.636 9 Y HA 0.556 5.106 4.550 0.000 0.000 0.260 9 Y C 0.480 176.363 175.900 -0.030 0.000 1.177 9 Y CA -0.651 57.441 58.100 -0.015 0.000 1.209 9 Y CB 0.506 38.955 38.460 -0.018 0.000 1.166 9 Y HN 0.417 nan 8.280 nan 0.000 0.531 10 M N -0.249 119.380 119.600 0.047 0.000 2.322 10 M HA 0.589 5.070 4.480 0.000 0.000 0.286 10 M C -0.377 175.910 176.300 -0.021 0.000 1.111 10 M CA -0.431 54.866 55.300 -0.004 0.000 0.941 10 M CB 1.464 34.059 32.600 -0.008 0.000 1.671 10 M HN 0.212 nan 8.290 nan 0.000 0.470 11 G N 3.200 111.948 108.800 -0.085 0.000 3.271 11 G HA2 0.502 4.462 3.960 0.000 0.000 0.174 11 G HA3 0.502 4.462 3.960 0.000 0.000 0.174 11 G C -1.633 173.184 174.900 -0.138 0.000 1.385 11 G CA -0.373 44.651 45.100 -0.126 0.000 0.979 11 G HN 0.724 nan 8.290 nan 0.000 0.610 12 W N -1.257 119.589 121.300 -0.757 0.000 3.042 12 W HA 0.387 5.047 4.660 0.000 0.000 0.342 12 W C -1.105 175.092 176.519 -0.537 0.000 1.240 12 W CA -1.434 55.545 57.345 -0.609 0.000 1.166 12 W CB 1.041 30.306 29.460 -0.324 0.000 1.469 12 W HN 0.444 nan 8.180 nan 0.000 0.579 13 W N 2.309 123.421 121.300 -0.313 0.000 2.549 13 W HA 0.265 4.925 4.660 0.000 0.000 0.343 13 W C 1.338 177.899 176.519 0.070 0.000 1.278 13 W CA 2.402 59.666 57.345 -0.135 0.000 1.277 13 W CB -0.556 28.833 29.460 -0.119 0.000 1.249 13 W HN 0.696 nan 8.180 nan 0.000 0.572 14 G N 1.832 110.786 108.800 0.258 0.000 2.232 14 G HA2 -0.324 3.636 3.960 0.000 0.000 0.226 14 G HA3 -0.324 3.636 3.960 0.000 0.000 0.226 14 G C 0.014 175.082 174.900 0.280 0.000 0.996 14 G CA 0.236 45.495 45.100 0.266 0.000 0.626 14 G HN 1.215 nan 8.290 nan 0.000 0.509 15 H N -3.487 115.636 119.070 0.087 0.000 3.186 15 H HA 0.626 5.182 4.556 0.000 0.000 0.219 15 H C 1.292 176.632 175.328 0.020 0.000 1.393 15 H CA 0.055 56.135 56.048 0.052 0.000 1.183 15 H CB -0.171 29.628 29.762 0.062 0.000 2.346 15 H HN 0.071 nan 8.280 nan 0.000 0.535 16 M N 1.320 120.835 119.600 -0.142 0.000 2.267 16 M HA 0.130 4.610 4.480 0.000 0.000 0.263 16 M C 1.937 178.173 176.300 -0.106 0.000 1.063 16 M CA 2.138 57.311 55.300 -0.211 0.000 1.090 16 M CB -0.332 32.127 32.600 -0.236 0.000 1.392 16 M HN 0.937 nan 8.290 nan 0.000 0.422 17 G N -1.766 107.016 108.800 -0.030 0.000 2.179 17 G HA2 -0.138 3.822 3.960 0.000 0.000 0.220 17 G HA3 -0.138 3.822 3.960 0.000 0.000 0.220 17 G C 0.490 175.396 174.900 0.010 0.000 0.990 17 G CA -0.068 45.034 45.100 0.003 0.000 0.646 17 G HN 0.872 nan 8.290 nan 0.000 0.517 18 G N 0.311 109.108 108.800 -0.005 0.000 2.563 18 G HA2 0.674 4.634 3.960 0.000 0.000 0.283 18 G HA3 0.674 4.634 3.960 0.000 0.000 0.283 18 G C -1.063 173.844 174.900 0.012 0.000 1.309 18 G CA -0.099 45.001 45.100 0.000 0.000 1.022 18 G HN 0.396 nan 8.290 nan 0.000 0.501 19 P HA 0.292 nan 4.420 nan 0.000 0.279 19 P C -0.781 176.528 177.300 0.014 0.000 1.252 19 P CA -0.563 62.546 63.100 0.014 0.000 0.811 19 P CB 1.195 32.903 31.700 0.012 0.000 1.035 20 K N 1.726 122.136 120.400 0.016 0.000 2.436 20 K HA 0.068 4.388 4.320 0.000 0.000 0.282 20 K C 0.479 177.087 176.600 0.013 0.000 1.044 20 K CA 0.246 56.543 56.287 0.016 0.000 1.028 20 K CB 0.184 32.694 32.500 0.016 0.000 0.919 20 K HN 0.417 nan 8.250 nan 0.000 0.474 21 Q N 2.495 122.303 119.800 0.013 0.000 2.230 21 Q HA 0.363 4.703 4.340 0.000 0.000 0.248 21 Q C -0.587 175.419 176.000 0.009 0.000 0.915 21 Q CA -0.396 55.414 55.803 0.011 0.000 0.900 21 Q CB 1.869 30.613 28.738 0.010 0.000 1.229 21 Q HN 0.376 nan 8.270 nan 0.000 0.439 22 K N -0.598 119.807 120.400 0.008 0.000 2.578 22 K HA 0.383 4.703 4.320 0.000 0.000 0.269 22 K C -0.220 176.385 176.600 0.007 0.000 0.941 22 K CA 0.308 56.599 56.287 0.007 0.000 0.847 22 K CB 1.441 33.946 32.500 0.008 0.000 1.397 22 K HN 0.704 nan 8.250 nan 0.000 0.422 23 G N 2.126 110.930 108.800 0.007 0.000 2.284 23 G HA2 -0.247 3.713 3.960 0.000 0.000 0.247 23 G HA3 -0.247 3.713 3.960 0.000 0.000 0.247 23 G C -0.050 174.858 174.900 0.014 0.000 1.012 23 G CA 0.368 45.475 45.100 0.011 0.000 0.618 23 G HN 0.453 nan 8.290 nan 0.000 0.521 24 I N 2.043 122.618 120.570 0.009 0.000 2.395 24 I HA 0.504 4.674 4.170 0.000 0.000 0.289 24 I C 0.053 176.167 176.117 -0.005 0.000 1.023 24 I CA -0.112 61.195 61.300 0.012 0.000 1.350 24 I CB 1.723 39.730 38.000 0.011 0.000 1.409 24 I HN -0.002 nan 8.210 nan 0.000 0.507 25 T N 4.344 118.898 114.554 0.002 0.000 2.840 25 T HA 0.369 4.719 4.350 0.000 0.000 0.287 25 T C -0.258 174.398 174.700 -0.073 0.000 0.991 25 T CA -0.765 61.291 62.100 -0.072 0.000 0.964 25 T CB 1.291 70.115 68.868 -0.074 0.000 0.954 25 T HN 0.699 nan 8.240 nan 0.000 0.438 26 S N 2.785 118.393 115.700 -0.153 0.000 2.608 26 S HA 0.820 5.291 4.470 0.000 0.000 0.291 26 S C -1.299 173.174 174.600 -0.213 0.000 1.146 26 S CA -0.744 57.418 58.200 -0.063 0.000 1.043 26 S CB 0.908 64.096 63.200 -0.020 0.000 1.037 26 S HN 0.584 nan 8.310 nan 0.000 0.520 27 Y N -0.339 119.964 120.300 0.005 0.000 2.492 27 Y HA 0.763 5.314 4.550 0.000 0.000 0.346 27 Y C 0.168 176.071 175.900 0.004 0.000 0.997 27 Y CA -0.692 57.411 58.100 0.004 0.000 1.025 27 Y CB 2.337 40.800 38.460 0.005 0.000 1.263 27 Y HN 1.164 nan 8.280 nan 0.000 0.454 28 A N 1.201 124.118 122.820 0.161 0.000 2.606 28 A HA 0.870 5.190 4.320 0.000 0.000 0.293 28 A C -2.088 175.544 177.584 0.079 0.000 1.082 28 A CA -0.741 51.352 52.037 0.094 0.000 0.685 28 A CB 1.429 20.461 19.000 0.055 0.000 1.284 28 A HN 0.457 nan 8.150 nan 0.000 0.408 29 V N 0.887 120.836 119.914 0.058 0.000 2.604 29 V HA 0.567 4.687 4.120 0.000 0.000 0.305 29 V C 0.788 176.912 176.094 0.051 0.000 1.043 29 V CA -0.437 61.895 62.300 0.052 0.000 0.888 29 V CB 1.891 33.740 31.823 0.043 0.000 0.995 29 V HN 1.153 nan 8.190 nan 0.000 0.429 30 S N 5.407 121.146 115.700 0.066 0.000 2.558 30 S HA 0.094 4.564 4.470 0.000 0.000 0.293 30 S C -1.431 173.223 174.600 0.090 0.000 1.292 30 S CA -0.334 57.926 58.200 0.099 0.000 1.063 30 S CB 0.879 64.162 63.200 0.139 0.000 0.831 30 S HN 0.615 nan 8.310 nan 0.000 0.499 31 P HA -0.031 nan 4.420 nan 0.000 0.222 31 P C 0.395 177.664 177.300 -0.051 0.000 1.147 31 P CA 1.114 64.192 63.100 -0.036 0.000 0.790 31 P CB -0.020 31.607 31.700 -0.122 0.000 0.780 32 Y N -0.510 119.788 120.300 -0.004 0.000 2.293 32 Y HA -0.038 4.512 4.550 0.000 0.000 0.291 32 Y C 2.365 178.264 175.900 -0.001 0.000 1.137 32 Y CA 1.106 59.204 58.100 -0.003 0.000 1.202 32 Y CB -0.737 37.720 38.460 -0.004 0.000 0.990 32 Y HN -0.089 nan 8.280 nan 0.000 0.537 33 A N -0.663 122.249 122.820 0.153 0.000 2.275 33 A HA 0.090 4.410 4.320 0.000 0.000 0.212 33 A C 0.667 178.281 177.584 0.050 0.000 1.201 33 A CA -0.132 51.957 52.037 0.087 0.000 0.843 33 A CB -0.250 18.791 19.000 0.069 0.000 0.873 33 A HN 0.330 nan 8.150 nan 0.000 0.492 34 Q N -0.074 119.748 119.800 0.035 0.000 2.227 34 Q HA 0.320 4.661 4.340 0.000 0.000 0.245 34 Q C -0.385 175.618 176.000 0.005 0.000 0.926 34 Q CA -0.635 55.176 55.803 0.013 0.000 0.895 34 Q CB 1.171 29.909 28.738 -0.000 0.000 1.230 34 Q HN 0.287 nan 8.270 nan 0.000 0.450 35 K N 3.252 123.654 120.400 0.004 0.000 2.453 35 K HA 0.034 4.354 4.320 0.000 0.000 0.280 35 K C -2.056 174.541 176.600 -0.005 0.000 1.045 35 K CA -0.937 55.352 56.287 0.003 0.000 1.059 35 K CB 0.256 32.759 32.500 0.004 0.000 0.901 35 K HN 0.327 nan 8.250 nan 0.000 0.475 36 P HA -0.110 nan 4.420 nan 0.000 0.264 36 P C -0.530 176.765 177.300 -0.010 0.000 1.183 36 P CA 0.205 63.298 63.100 -0.011 0.000 0.763 36 P CB 0.348 32.046 31.700 -0.003 0.000 0.807 37 L N 3.032 124.243 121.223 -0.021 0.000 2.894 37 L HA -0.141 4.200 4.340 0.000 0.000 0.286 37 L C 1.632 178.501 176.870 -0.001 0.000 1.077 37 L CA 0.776 55.603 54.840 -0.022 0.000 1.070 37 L CB -1.178 40.859 42.059 -0.036 0.000 1.470 37 L HN 0.650 nan 8.230 nan 0.000 0.452 38 Q N 0.873 120.681 119.800 0.013 0.000 1.574 38 Q HA 0.045 4.386 4.340 0.000 0.000 0.167 38 Q C 1.232 177.282 176.000 0.084 0.000 0.649 38 Q CA 0.371 56.209 55.803 0.058 0.000 0.704 38 Q CB -0.251 28.522 28.738 0.058 0.000 1.181 38 Q HN 0.477 nan 8.270 nan 0.000 0.373 39 G N 1.655 110.481 108.800 0.044 0.000 2.848 39 G HA2 0.149 4.109 3.960 0.000 0.000 0.208 39 G HA3 0.149 4.109 3.960 0.000 0.000 0.208 39 G C 0.755 175.684 174.900 0.048 0.000 1.152 39 G CA 0.016 45.151 45.100 0.059 0.000 0.789 39 G HN 0.345 nan 8.290 nan 0.000 0.531 40 I N 0.622 121.171 120.570 -0.034 0.000 3.425 40 I HA 0.345 4.516 4.170 0.000 0.000 0.298 40 I C -0.492 175.427 176.117 -0.328 0.000 1.278 40 I CA 0.272 61.469 61.300 -0.172 0.000 1.475 40 I CB -0.700 37.144 38.000 -0.259 0.000 1.283 40 I HN -0.028 nan 8.210 nan 0.000 0.540 41 F N -0.839 119.164 119.950 0.088 0.000 2.719 41 F HA 0.215 4.742 4.527 0.000 0.000 0.309 41 F C 1.006 176.946 175.800 0.233 0.000 1.138 41 F CA -0.760 57.318 58.000 0.131 0.000 0.943 41 F CB 1.094 40.159 39.000 0.108 0.000 1.304 41 F HN 0.110 nan 8.300 nan 0.000 0.445 42 H N 0.563 119.861 119.070 0.380 0.000 4.912 42 H HA -0.287 4.269 4.556 0.000 0.000 0.078 42 H C 0.547 176.081 175.328 0.344 0.000 0.572 42 H CA 2.577 58.780 56.048 0.259 0.000 1.083 42 H CB -0.831 29.030 29.762 0.165 0.000 0.482 42 H HN 0.670 nan 8.280 nan 0.000 0.736 43 N N -0.310 118.676 118.700 0.477 0.000 2.407 43 N HA 0.436 5.176 4.740 0.000 0.000 0.182 43 N C -0.108 175.512 175.510 0.184 0.000 1.079 43 N CA 0.703 54.007 53.050 0.422 0.000 0.882 43 N CB 1.126 39.770 38.487 0.262 0.000 1.106 43 N HN 0.429 nan 8.380 nan 0.000 0.461 44 A N 0.292 123.178 122.820 0.110 0.000 3.165 44 A HA 0.586 4.906 4.320 0.000 0.000 0.331 44 A C 0.097 177.670 177.584 -0.018 0.000 1.034 44 A CA -0.349 51.649 52.037 -0.065 0.000 0.906 44 A CB 0.181 19.128 19.000 -0.089 0.000 1.054 44 A HN 0.084 nan 8.150 nan 0.000 0.484 45 V N 0.422 120.371 119.914 0.058 0.000 3.273 45 V HA 0.110 4.230 4.120 0.000 0.000 0.208 45 V C 1.398 177.614 176.094 0.203 0.000 1.464 45 V CA 1.287 63.723 62.300 0.227 0.000 1.270 45 V CB -0.568 31.540 31.823 0.474 0.000 1.161 45 V HN 0.754 nan 8.190 nan 0.000 0.512 46 F N 1.371 121.385 119.950 0.107 0.000 2.367 46 F HA 0.164 4.691 4.527 0.000 0.000 0.298 46 F C 1.796 177.647 175.800 0.084 0.000 1.094 46 F CA 1.861 59.905 58.000 0.074 0.000 1.409 46 F CB -1.016 38.000 39.000 0.027 0.000 1.064 46 F HN 0.343 nan 8.300 nan 0.000 0.528 47 N N 0.486 118.723 118.700 -0.771 0.000 2.270 47 N HA -0.113 4.627 4.740 0.000 0.000 0.181 47 N C 1.180 176.588 175.510 -0.170 0.000 1.016 47 N CA 0.663 53.394 53.050 -0.531 0.000 0.870 47 N CB -0.018 38.089 38.487 -0.634 0.000 0.979 47 N HN 0.299 nan 8.380 nan 0.000 0.431 48 S N -1.502 114.144 115.700 -0.089 0.000 2.617 48 S HA 0.102 4.572 4.470 0.000 0.000 0.255 48 S C 0.233 174.941 174.600 0.180 0.000 1.318 48 S CA 0.115 58.315 58.200 -0.001 0.000 0.978 48 S CB -0.233 62.961 63.200 -0.010 0.000 0.961 48 S HN 0.401 nan 8.310 nan 0.000 0.582 49 F N -1.082 118.861 119.950 -0.012 0.000 2.778 49 F HA -0.249 4.278 4.527 0.000 0.000 0.399 49 F C 1.596 177.431 175.800 0.058 0.000 0.604 49 F CA 1.170 59.180 58.000 0.016 0.000 1.106 49 F CB -1.141 37.858 39.000 -0.001 0.000 1.643 49 F HN 0.610 nan 8.300 nan 0.000 0.290 50 R N 1.458 122.062 120.500 0.174 0.000 2.075 50 R HA -0.027 4.313 4.340 0.000 0.000 0.232 50 R C 1.654 178.035 176.300 0.134 0.000 1.126 50 R CA 1.852 58.030 56.100 0.130 0.000 0.963 50 R CB -0.331 30.009 30.300 0.067 0.000 0.858 50 R HN 0.106 nan 8.270 nan 0.000 0.435 51 R N -0.553 120.016 120.500 0.114 0.000 2.535 51 R HA 0.103 4.443 4.340 0.000 0.000 0.233 51 R C -0.179 176.252 176.300 0.219 0.000 1.202 51 R CA 0.408 56.579 56.100 0.118 0.000 1.205 51 R CB -0.961 29.379 30.300 0.066 0.000 1.153 51 R HN 0.415 nan 8.270 nan 0.000 0.512 52 F N -2.201 117.797 119.950 0.079 0.000 2.995 52 F HA 0.233 4.761 4.527 0.000 0.000 0.382 52 F C 1.469 177.375 175.800 0.178 0.000 1.019 52 F CA -0.351 57.720 58.000 0.118 0.000 1.078 52 F CB 0.451 39.498 39.000 0.078 0.000 1.192 52 F HN 0.001 nan 8.300 nan 0.000 0.553 53 K N -0.283 120.264 120.400 0.245 0.000 2.305 53 K HA 0.046 4.367 4.320 0.000 0.000 0.199 53 K C 1.267 178.055 176.600 0.314 0.000 1.047 53 K CA 1.365 57.763 56.287 0.185 0.000 0.976 53 K CB 0.174 32.740 32.500 0.110 0.000 0.765 53 K HN 0.136 nan 8.250 nan 0.000 0.474 54 S N 0.469 116.299 115.700 0.217 0.000 2.486 54 S HA 0.050 4.520 4.470 0.000 0.000 0.220 54 S C 1.417 176.141 174.600 0.207 0.000 1.011 54 S CA 0.230 58.541 58.200 0.185 0.000 0.921 54 S CB 0.299 63.578 63.200 0.132 0.000 0.785 54 S HN 0.290 nan 8.310 nan 0.000 0.517 55 Q N 0.567 120.446 119.800 0.132 0.000 2.390 55 Q HA 0.213 4.553 4.340 0.000 0.000 0.216 55 Q C 1.873 177.861 176.000 -0.019 0.000 0.916 55 Q CA 0.380 56.225 55.803 0.070 0.000 0.911 55 Q CB -0.606 28.005 28.738 -0.212 0.000 1.035 55 Q HN 0.733 nan 8.270 nan 0.000 0.541 56 F N 0.525 120.285 119.950 -0.316 0.000 2.214 56 F HA -0.228 4.299 4.527 0.000 0.000 0.302 56 F C 1.651 177.393 175.800 -0.097 0.000 1.063 56 F CA 0.998 58.873 58.000 -0.208 0.000 1.319 56 F CB -0.600 38.387 39.000 -0.022 0.000 1.046 56 F HN -0.064 nan 8.300 nan 0.000 0.505 57 L N -0.629 120.045 121.223 -0.915 0.000 2.056 57 L HA -0.203 4.137 4.340 0.000 0.000 0.207 57 L C 2.451 179.038 176.870 -0.471 0.000 1.078 57 L CA 1.493 55.816 54.840 -0.863 0.000 0.749 57 L CB -1.002 40.534 42.059 -0.872 0.000 0.901 57 L HN 0.192 nan 8.230 nan 0.000 0.433 58 Y N -0.973 119.184 120.300 -0.237 0.000 2.403 58 Y HA -0.167 4.383 4.550 0.000 0.000 0.291 58 Y C 2.299 178.133 175.900 -0.111 0.000 1.143 58 Y CA 0.608 58.622 58.100 -0.144 0.000 1.257 58 Y CB -0.333 38.054 38.460 -0.122 0.000 0.984 58 Y HN -0.050 nan 8.280 nan 0.000 0.550 59 V N -1.449 118.471 119.914 0.011 0.000 2.672 59 V HA -0.125 3.995 4.120 0.000 0.000 0.242 59 V C 2.096 178.199 176.094 0.014 0.000 1.059 59 V CA 0.466 62.779 62.300 0.022 0.000 1.081 59 V CB -0.297 31.545 31.823 0.031 0.000 0.752 59 V HN 0.231 nan 8.190 nan 0.000 0.472 60 L N 0.042 121.244 121.223 -0.034 0.000 2.017 60 L HA -0.105 4.236 4.340 0.000 0.000 0.208 60 L C 2.367 179.215 176.870 -0.038 0.000 1.073 60 L CA 2.195 57.021 54.840 -0.024 0.000 0.745 60 L CB -0.730 41.299 42.059 -0.050 0.000 0.894 60 L HN 0.287 nan 8.230 nan 0.000 0.432 61 I N 0.191 120.709 120.570 -0.086 0.000 2.127 61 I HA -0.253 3.917 4.170 0.000 0.000 0.241 61 I C -0.280 175.856 176.117 0.031 0.000 1.075 61 I CA 1.469 62.740 61.300 -0.049 0.000 1.334 61 I CB -1.604 36.343 38.000 -0.088 0.000 1.040 61 I HN 0.199 nan 8.210 nan 0.000 0.405 62 P HA -0.131 nan 4.420 nan 0.000 0.218 62 P C 1.385 178.828 177.300 0.237 0.000 1.149 62 P CA 1.605 64.804 63.100 0.165 0.000 0.817 62 P CB 0.011 31.784 31.700 0.122 0.000 0.785 63 A N -0.090 122.815 122.820 0.141 0.000 1.855 63 A HA -0.030 4.290 4.320 0.000 0.000 0.215 63 A C 2.494 180.185 177.584 0.178 0.000 1.191 63 A CA 1.960 54.090 52.037 0.155 0.000 0.613 63 A CB -1.891 17.158 19.000 0.081 0.000 0.829 63 A HN 0.242 nan 8.150 nan 0.000 0.442 64 G N 0.277 109.113 108.800 0.060 0.000 2.491 64 G HA2 -0.268 3.693 3.960 0.000 0.000 0.218 64 G HA3 -0.268 3.693 3.960 0.000 0.000 0.218 64 G C 1.541 176.422 174.900 -0.031 0.000 1.180 64 G CA 1.266 46.322 45.100 -0.073 0.000 0.774 64 G HN 0.469 nan 8.290 nan 0.000 0.562 65 I N -0.713 119.901 120.570 0.074 0.000 2.118 65 I HA -0.273 3.897 4.170 0.000 0.000 0.241 65 I C 2.535 178.746 176.117 0.158 0.000 1.070 65 I CA 1.443 62.799 61.300 0.094 0.000 1.327 65 I CB -0.338 37.703 38.000 0.068 0.000 1.034 65 I HN 0.150 nan 8.210 nan 0.000 0.405 66 Y N -1.079 119.371 120.300 0.248 0.000 2.293 66 Y HA -0.254 4.296 4.550 0.000 0.000 0.291 66 Y C 2.230 178.360 175.900 0.383 0.000 1.137 66 Y CA 1.487 59.798 58.100 0.352 0.000 1.202 66 Y CB -0.389 38.231 38.460 0.268 0.000 0.990 66 Y HN 0.246 nan 8.280 nan 0.000 0.537 67 W N -0.842 120.614 121.300 0.261 0.000 2.409 67 W HA -0.229 4.431 4.660 0.000 0.000 0.299 67 W C 1.733 178.467 176.519 0.358 0.000 1.203 67 W CA 1.555 59.054 57.345 0.256 0.000 1.298 67 W CB -0.739 28.776 29.460 0.092 0.000 1.127 67 W HN 0.043 nan 8.180 nan 0.000 0.528 68 Y N -1.160 119.286 120.300 0.244 0.000 2.242 68 Y HA -0.212 4.338 4.550 0.000 0.000 0.291 68 Y C 2.134 178.068 175.900 0.056 0.000 1.137 68 Y CA 1.059 59.188 58.100 0.049 0.000 1.181 68 Y CB -1.770 36.762 38.460 0.120 0.000 0.989 68 Y HN 0.085 nan 8.280 nan 0.000 0.527 69 W N 0.035 121.392 121.300 0.094 0.000 2.358 69 W HA -0.236 4.425 4.660 0.001 0.000 0.303 69 W C 2.532 179.063 176.519 0.020 0.000 1.208 69 W CA 1.313 58.662 57.345 0.006 0.000 1.274 69 W CB -1.093 28.323 29.460 -0.073 0.000 1.138 69 W HN 0.338 nan 8.180 nan 0.000 0.515 70 W N 1.753 123.027 121.300 -0.044 0.000 2.379 70 W HA -0.195 4.465 4.660 0.000 0.000 0.307 70 W C 1.887 178.276 176.519 -0.215 0.000 1.200 70 W CA 1.514 58.737 57.345 -0.202 0.000 1.297 70 W CB -0.476 28.889 29.460 -0.157 0.000 1.140 70 W HN -0.266 nan 8.180 nan 0.000 0.507 71 K N 0.649 120.686 120.400 -0.606 0.000 2.097 71 K HA -0.228 4.092 4.320 0.000 0.000 0.206 71 K C 1.819 178.150 176.600 -0.448 0.000 1.049 71 K CA 1.387 57.261 56.287 -0.689 0.000 0.933 71 K CB -0.989 31.076 32.500 -0.725 0.000 0.717 71 K HN 0.322 nan 8.250 nan 0.000 0.442 72 N N 0.640 119.184 118.700 -0.260 0.000 2.039 72 N HA -0.141 4.599 4.740 0.000 0.000 0.193 72 N C 1.928 177.354 175.510 -0.140 0.000 1.044 72 N CA 1.749 54.711 53.050 -0.147 0.000 0.847 72 N CB -0.255 38.214 38.487 -0.031 0.000 1.030 72 N HN 0.207 nan 8.380 nan 0.000 0.422 73 G N 0.391 109.091 108.800 -0.166 0.000 2.450 73 G HA2 -0.285 3.675 3.960 0.000 0.000 0.220 73 G HA3 -0.285 3.675 3.960 0.000 0.000 0.220 73 G C 1.593 176.360 174.900 -0.222 0.000 1.130 73 G CA 0.846 45.870 45.100 -0.128 0.000 0.760 73 G HN 0.420 nan 8.290 nan 0.000 0.557 74 N N 0.576 118.956 118.700 -0.533 0.000 2.109 74 N HA -0.060 4.681 4.740 0.000 0.000 0.188 74 N C 2.144 177.512 175.510 -0.237 0.000 1.034 74 N CA 1.473 54.193 53.050 -0.550 0.000 0.846 74 N CB -0.225 37.716 38.487 -0.911 0.000 1.010 74 N HN 0.433 nan 8.380 nan 0.000 0.425 75 E N -1.262 118.822 120.200 -0.193 0.000 2.160 75 E HA -0.230 4.121 4.350 0.000 0.000 0.195 75 E C 1.337 177.973 176.600 0.061 0.000 0.991 75 E CA 0.827 57.189 56.400 -0.063 0.000 0.810 75 E CB -0.181 29.472 29.700 -0.077 0.000 0.742 75 E HN 0.489 nan 8.360 nan 0.000 0.466 76 Y N 1.858 122.123 120.300 -0.059 0.000 2.263 76 Y HA -0.159 4.391 4.550 0.001 0.000 0.292 76 Y C 1.980 177.955 175.900 0.125 0.000 1.130 76 Y CA 1.358 59.477 58.100 0.031 0.000 1.179 76 Y CB -0.251 38.205 38.460 -0.007 0.000 0.998 76 Y HN -0.009 nan 8.280 nan 0.000 0.532 77 N N 0.499 119.200 118.700 0.001 0.000 2.084 77 N HA -0.251 4.490 4.740 0.000 0.000 0.190 77 N C 1.930 177.471 175.510 0.052 0.000 1.030 77 N CA 1.601 54.645 53.050 -0.010 0.000 0.849 77 N CB -0.260 38.214 38.487 -0.023 0.000 1.012 77 N HN 0.606 nan 8.380 nan 0.000 0.423 78 E N -0.424 119.794 120.200 0.029 0.000 2.058 78 E HA -0.211 4.139 4.350 0.000 0.000 0.194 78 E C 1.940 178.581 176.600 0.069 0.000 0.997 78 E CA 1.156 57.584 56.400 0.046 0.000 0.801 78 E CB -0.271 29.446 29.700 0.029 0.000 0.746 78 E HN 0.405 nan 8.360 nan 0.000 0.450 79 F N 1.114 121.023 119.950 -0.069 0.000 2.075 79 F HA -0.177 4.351 4.527 0.001 0.000 0.297 79 F C 1.854 177.570 175.800 -0.140 0.000 1.113 79 F CA 1.411 59.359 58.000 -0.086 0.000 1.218 79 F CB -0.324 38.630 39.000 -0.076 0.000 0.984 79 F HN -0.009 nan 8.300 nan 0.000 0.472 80 L N -0.920 120.113 121.223 -0.315 0.000 2.081 80 L HA -0.276 4.064 4.340 0.000 0.000 0.212 80 L C 1.725 178.253 176.870 -0.570 0.000 1.080 80 L CA 1.465 55.993 54.840 -0.520 0.000 0.754 80 L CB -0.835 40.956 42.059 -0.446 0.000 0.893 80 L HN 0.231 nan 8.230 nan 0.000 0.433 81 Y N -0.722 119.420 120.300 -0.264 0.000 2.468 81 Y HA 0.082 4.632 4.550 0.000 0.000 0.268 81 Y C 1.659 177.451 175.900 -0.180 0.000 1.177 81 Y CA -0.399 57.588 58.100 -0.189 0.000 1.265 81 Y CB -0.057 38.328 38.460 -0.124 0.000 1.103 81 Y HN 0.137 nan 8.280 nan 0.000 0.522 82 S N -1.307 114.294 115.700 -0.166 0.000 2.694 82 S HA 0.247 4.717 4.470 0.000 0.000 0.278 82 S C 1.287 175.765 174.600 -0.203 0.000 1.152 82 S CA -0.779 57.335 58.200 -0.143 0.000 1.010 82 S CB 1.526 64.648 63.200 -0.129 0.000 1.104 82 S HN 0.196 nan 8.310 nan 0.000 0.547 83 K N 0.111 120.424 120.400 -0.144 0.000 2.001 83 K HA 0.011 4.331 4.320 0.000 0.000 0.208 83 K C 2.454 178.944 176.600 -0.182 0.000 1.048 83 K CA 1.132 57.339 56.287 -0.134 0.000 0.932 83 K CB -0.888 31.566 32.500 -0.076 0.000 0.715 83 K HN 0.713 nan 8.250 nan 0.000 0.437 84 A N 0.548 123.262 122.820 -0.177 0.000 1.997 84 A HA -0.153 4.167 4.320 0.000 0.000 0.221 84 A C 2.024 179.397 177.584 -0.352 0.000 1.172 84 A CA 2.128 54.070 52.037 -0.159 0.000 0.645 84 A CB -0.797 18.196 19.000 -0.012 0.000 0.813 84 A HN 0.495 nan 8.150 nan 0.000 0.454 85 G N -0.822 107.514 108.800 -0.772 0.000 3.233 85 G HA2 0.163 4.124 3.960 0.000 0.000 0.234 85 G HA3 0.163 4.124 3.960 0.000 0.000 0.234 85 G C 1.244 175.825 174.900 -0.531 0.000 1.137 85 G CA 0.444 44.925 45.100 -1.032 0.000 0.763 85 G HN 0.746 nan 8.290 nan 0.000 0.549 86 R N 0.280 120.559 120.500 -0.367 0.000 2.241 86 R HA 0.064 4.404 4.340 0.000 0.000 0.224 86 R C 1.742 177.926 176.300 -0.192 0.000 1.101 86 R CA 1.489 57.425 56.100 -0.272 0.000 0.995 86 R CB -0.200 29.982 30.300 -0.197 0.000 0.870 86 R HN 0.409 nan 8.270 nan 0.000 0.463 87 E N 1.192 121.302 120.200 -0.151 0.000 2.033 87 E HA -0.202 4.148 4.350 0.000 0.000 0.189 87 E C 1.855 178.419 176.600 -0.060 0.000 0.979 87 E CA 1.025 57.376 56.400 -0.081 0.000 0.802 87 E CB 0.102 29.778 29.700 -0.041 0.000 0.763 87 E HN 0.518 nan 8.360 nan 0.000 0.449 88 E N 0.493 120.668 120.200 -0.042 0.000 2.204 88 E HA -0.167 4.183 4.350 0.000 0.000 0.194 88 E C 2.111 178.685 176.600 -0.042 0.000 0.989 88 E CA 0.487 56.900 56.400 0.023 0.000 0.824 88 E CB -0.079 29.726 29.700 0.174 0.000 0.756 88 E HN 0.253 nan 8.360 nan 0.000 0.477 89 L N 1.190 122.317 121.223 -0.160 0.000 2.046 89 L HA -0.148 4.192 4.340 0.000 0.000 0.208 89 L C 1.720 178.504 176.870 -0.144 0.000 1.077 89 L CA 1.956 56.659 54.840 -0.230 0.000 0.747 89 L CB -0.614 41.198 42.059 -0.412 0.000 0.896 89 L HN 0.286 nan 8.230 nan 0.000 0.432 90 E N -0.567 119.566 120.200 -0.113 0.000 2.338 90 E HA -0.221 4.129 4.350 0.000 0.000 0.197 90 E C 2.092 178.671 176.600 -0.035 0.000 1.007 90 E CA 0.450 56.807 56.400 -0.070 0.000 0.849 90 E CB 0.180 29.843 29.700 -0.061 0.000 0.774 90 E HN 0.472 nan 8.360 nan 0.000 0.506 91 R N 0.644 121.131 120.500 -0.022 0.000 2.057 91 R HA -0.086 4.255 4.340 0.000 0.000 0.224 91 R C 2.433 178.745 176.300 0.021 0.000 1.136 91 R CA 1.303 57.407 56.100 0.006 0.000 0.968 91 R CB 0.078 30.391 30.300 0.023 0.000 0.863 91 R HN 0.128 nan 8.270 nan 0.000 0.433 92 V N -0.420 119.513 119.914 0.032 0.000 2.788 92 V HA -0.028 4.092 4.120 0.000 0.000 0.251 92 V C 1.710 177.829 176.094 0.041 0.000 1.068 92 V CA 1.222 63.557 62.300 0.059 0.000 1.090 92 V CB -0.807 31.089 31.823 0.121 0.000 0.710 92 V HN 0.243 nan 8.190 nan 0.000 0.467 93 N N 1.751 120.455 118.700 0.006 0.000 2.008 93 N HA -0.124 4.616 4.740 0.000 0.000 0.190 93 N C 0.759 176.282 175.510 0.022 0.000 1.098 93 N CA 2.008 55.062 53.050 0.006 0.000 0.894 93 N CB -0.823 37.647 38.487 -0.030 0.000 1.056 93 N HN 0.380 nan 8.380 nan 0.000 0.432 94 V N 0.000 119.921 119.914 0.012 0.000 2.409 94 V HA 0.000 4.120 4.120 0.000 0.000 0.244 94 V CA 0.000 62.310 62.300 0.016 0.000 1.235 94 V CB 0.000 31.828 31.823 0.009 0.000 1.184 94 V HN 0.000 nan 8.190 nan 0.000 0.556