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 1v3z_1_A DATA FIRST_RESID 2 DATA SEQUENCE AIVRAHLKIY GRVQGVGFRW SMQREARKLG VNGWVRNLPD GSVEAVLEGD DATA SEQUENCE EERVEALIGW AHQGPPLARV TRVEVKWEQP KGEKGFRIVG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.004 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 2 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 3 I N 1.782 122.361 120.570 0.014 0.000 2.365 3 I HA 0.540 4.710 4.170 -0.000 0.000 0.291 3 I C 0.464 176.612 176.117 0.051 0.000 1.004 3 I CA -0.275 61.046 61.300 0.035 0.000 1.311 3 I CB 0.645 38.666 38.000 0.034 0.000 1.401 3 I HN 0.844 nan 8.210 nan 0.000 0.491 4 V N 4.463 124.433 119.914 0.092 0.000 3.141 4 V HA 0.736 4.856 4.120 -0.000 0.000 0.312 4 V C -0.550 175.666 176.094 0.203 0.000 1.157 4 V CA -1.105 61.293 62.300 0.164 0.000 1.041 4 V CB 2.605 34.557 31.823 0.216 0.000 1.071 4 V HN 0.838 nan 8.190 nan 0.000 0.441 5 R N 1.287 121.948 120.500 0.269 0.000 2.502 5 R HA 0.806 5.146 4.340 -0.000 0.000 0.298 5 R C -0.937 175.453 176.300 0.149 0.000 1.018 5 R CA -0.107 56.091 56.100 0.162 0.000 0.899 5 R CB 1.718 32.075 30.300 0.096 0.000 1.181 5 R HN 1.338 nan 8.270 nan 0.000 0.444 6 A N 3.781 126.564 122.820 -0.063 0.000 2.318 6 A HA 0.319 4.639 4.320 -0.000 0.000 0.324 6 A C -1.420 176.003 177.584 -0.267 0.000 1.170 6 A CA -0.617 51.172 52.037 -0.414 0.000 0.810 6 A CB 0.751 19.349 19.000 -0.670 0.000 1.198 6 A HN 0.920 nan 8.150 nan 0.000 0.484 7 H N 2.605 121.458 119.070 -0.362 0.000 2.595 7 H HA 0.587 5.143 4.556 -0.000 0.000 0.313 7 H C -1.448 173.721 175.328 -0.265 0.000 1.023 7 H CA -0.729 55.145 56.048 -0.290 0.000 1.218 7 H CB 0.560 30.209 29.762 -0.188 0.000 1.403 7 H HN 0.490 nan 8.280 nan 0.000 0.477 8 L N 4.816 126.050 121.223 0.019 0.000 2.334 8 L HA 0.412 4.751 4.340 -0.000 0.000 0.273 8 L C -0.492 176.371 176.870 -0.011 0.000 1.013 8 L CA -0.486 54.330 54.840 -0.039 0.000 0.816 8 L CB 1.781 43.802 42.059 -0.063 0.000 1.278 8 L HN 0.614 nan 8.230 nan 0.000 0.431 9 K N 3.437 123.805 120.400 -0.054 0.000 2.345 9 K HA 0.697 5.017 4.320 -0.000 0.000 0.255 9 K C -1.326 175.127 176.600 -0.245 0.000 0.934 9 K CA -0.462 55.731 56.287 -0.157 0.000 0.801 9 K CB 2.150 34.604 32.500 -0.077 0.000 1.137 9 K HN 0.395 nan 8.250 nan 0.000 0.424 10 I N 3.162 123.442 120.570 -0.483 0.000 2.465 10 I HA 0.362 4.532 4.170 -0.000 0.000 0.291 10 I C -1.054 174.668 176.117 -0.658 0.000 1.014 10 I CA -0.886 60.159 61.300 -0.425 0.000 1.093 10 I CB 1.044 38.790 38.000 -0.425 0.000 1.267 10 I HN 0.469 nan 8.210 nan 0.000 0.431 11 Y N 3.501 123.696 120.300 -0.175 0.000 2.524 11 Y HA 0.877 5.427 4.550 -0.000 0.000 0.344 11 Y C 0.758 176.588 175.900 -0.117 0.000 1.012 11 Y CA -0.377 57.645 58.100 -0.130 0.000 1.068 11 Y CB 2.244 40.649 38.460 -0.092 0.000 1.249 11 Y HN 0.777 nan 8.280 nan 0.000 0.468 12 G N 1.086 109.920 108.800 0.057 0.000 2.250 12 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.252 12 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.252 12 G C -1.446 173.455 174.900 0.001 0.000 1.325 12 G CA -1.256 43.860 45.100 0.026 0.000 1.091 12 G HN 0.598 nan 8.290 nan 0.000 0.476 13 R N 0.844 121.349 120.500 0.009 0.000 2.608 13 R HA 0.417 4.756 4.340 -0.000 0.000 0.277 13 R C 1.007 177.323 176.300 0.026 0.000 1.341 13 R CA 0.612 56.722 56.100 0.017 0.000 1.199 13 R CB -0.089 30.227 30.300 0.028 0.000 1.156 13 R HN 1.136 nan 8.270 nan 0.000 0.558 14 V N -0.064 119.841 119.914 -0.014 0.000 3.451 14 V HA 0.257 4.377 4.120 -0.000 0.000 0.288 14 V C 0.238 176.329 176.094 -0.006 0.000 1.502 14 V CA -0.271 62.002 62.300 -0.045 0.000 1.026 14 V CB 0.310 31.933 31.823 -0.333 0.000 0.840 14 V HN 0.439 nan 8.190 nan 0.000 0.437 15 Q N 0.780 120.586 119.800 0.011 0.000 2.257 15 Q HA 0.640 4.980 4.340 -0.000 0.000 0.262 15 Q C 1.013 177.062 176.000 0.082 0.000 0.997 15 Q CA -0.247 55.584 55.803 0.046 0.000 0.873 15 Q CB 1.655 30.401 28.738 0.013 0.000 1.312 15 Q HN 0.645 nan 8.270 nan 0.000 0.450 16 G N 0.278 109.144 108.800 0.109 0.000 2.153 16 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.252 16 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.252 16 G C 0.406 175.378 174.900 0.120 0.000 0.994 16 G CA 0.681 45.847 45.100 0.110 0.000 0.698 16 G HN 0.747 nan 8.290 nan 0.000 0.521 17 V N -4.049 115.960 119.914 0.158 0.000 3.330 17 V HA 0.695 4.815 4.120 -0.000 0.000 0.309 17 V C 1.601 177.809 176.094 0.190 0.000 1.481 17 V CA 0.965 63.355 62.300 0.150 0.000 1.068 17 V CB 0.107 32.012 31.823 0.137 0.000 0.935 17 V HN 2.116 nan 8.190 nan 0.000 0.453 18 G N 0.377 109.335 108.800 0.264 0.000 2.141 18 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.242 18 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.242 18 G C 0.390 175.517 174.900 0.378 0.000 0.982 18 G CA 0.513 45.819 45.100 0.343 0.000 0.662 18 G HN 0.570 nan 8.290 nan 0.000 0.527 19 F N 0.845 120.934 119.950 0.233 0.000 2.095 19 F HA -0.087 4.440 4.527 0.000 0.000 0.298 19 F C 2.877 178.831 175.800 0.256 0.000 1.104 19 F CA 2.459 60.604 58.000 0.240 0.000 1.232 19 F CB -0.048 39.035 39.000 0.138 0.000 0.987 19 F HN 0.242 nan 8.300 nan 0.000 0.475 20 R N -1.043 119.705 120.500 0.414 0.000 2.066 20 R HA -0.196 4.144 4.340 -0.000 0.000 0.232 20 R C 2.035 178.384 176.300 0.083 0.000 1.131 20 R CA 2.075 58.295 56.100 0.200 0.000 0.955 20 R CB -0.885 29.388 30.300 -0.045 0.000 0.851 20 R HN 0.371 nan 8.270 nan 0.000 0.432 21 W N 0.920 122.309 121.300 0.148 0.000 2.358 21 W HA -0.156 4.504 4.660 -0.000 0.000 0.303 21 W C 2.764 179.290 176.519 0.012 0.000 1.208 21 W CA 1.385 58.778 57.345 0.081 0.000 1.274 21 W CB -0.578 28.921 29.460 0.065 0.000 1.138 21 W HN 0.154 nan 8.180 nan 0.000 0.515 22 S N -0.064 115.784 115.700 0.247 0.000 2.383 22 S HA -0.246 4.224 4.470 -0.000 0.000 0.227 22 S C 1.850 176.266 174.600 -0.306 0.000 1.026 22 S CA 1.312 59.546 58.200 0.056 0.000 0.981 22 S CB -0.874 62.445 63.200 0.197 0.000 0.818 22 S HN 0.354 nan 8.310 nan 0.000 0.472 23 M N 1.326 120.777 119.600 -0.249 0.000 2.117 23 M HA -0.176 4.304 4.480 -0.000 0.000 0.262 23 M C 2.637 178.583 176.300 -0.590 0.000 1.065 23 M CA 1.996 56.964 55.300 -0.553 0.000 1.114 23 M CB -0.298 32.322 32.600 0.032 0.000 1.361 23 M HN 0.556 nan 8.290 nan 0.000 0.408 24 Q N 0.039 119.683 119.800 -0.260 0.000 2.084 24 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 24 Q C 1.995 177.848 176.000 -0.246 0.000 0.978 24 Q CA 1.606 57.291 55.803 -0.197 0.000 0.844 24 Q CB -0.065 28.744 28.738 0.119 0.000 0.898 24 Q HN 0.533 nan 8.270 nan 0.000 0.426 25 R N -0.009 120.380 120.500 -0.186 0.000 2.081 25 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 25 R C 2.212 178.332 176.300 -0.299 0.000 1.131 25 R CA 1.580 57.578 56.100 -0.170 0.000 0.960 25 R CB -0.131 30.105 30.300 -0.106 0.000 0.856 25 R HN 0.280 nan 8.270 nan 0.000 0.436 26 E N 0.586 120.481 120.200 -0.508 0.000 2.072 26 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 26 E C 1.817 178.119 176.600 -0.497 0.000 0.982 26 E CA 1.286 57.326 56.400 -0.599 0.000 0.803 26 E CB -0.069 28.973 29.700 -1.097 0.000 0.755 26 E HN 0.321 nan 8.360 nan 0.000 0.453 27 A N 0.702 123.152 122.820 -0.616 0.000 1.902 27 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 27 A C 2.168 179.579 177.584 -0.289 0.000 1.181 27 A CA 1.739 53.440 52.037 -0.560 0.000 0.623 27 A CB -0.466 17.858 19.000 -1.127 0.000 0.818 27 A HN 0.175 nan 8.150 nan 0.000 0.443 28 R N -0.578 119.784 120.500 -0.231 0.000 2.092 28 R HA -0.092 4.248 4.340 -0.000 0.000 0.231 28 R C 2.363 178.604 176.300 -0.098 0.000 1.119 28 R CA 1.455 57.493 56.100 -0.103 0.000 0.970 28 R CB -0.261 30.005 30.300 -0.057 0.000 0.864 28 R HN 0.603 nan 8.270 nan 0.000 0.440 29 K N 1.145 121.466 120.400 -0.133 0.000 2.063 29 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 29 K C 1.781 178.325 176.600 -0.094 0.000 1.048 29 K CA 1.311 57.533 56.287 -0.108 0.000 0.928 29 K CB -0.001 32.420 32.500 -0.132 0.000 0.713 29 K HN 0.161 nan 8.250 nan 0.000 0.442 30 L N -0.438 120.712 121.223 -0.121 0.000 2.492 30 L HA 0.094 4.434 4.340 -0.000 0.000 0.223 30 L C 1.080 177.916 176.870 -0.057 0.000 1.132 30 L CA 0.539 55.326 54.840 -0.089 0.000 0.850 30 L CB 0.051 42.044 42.059 -0.111 0.000 0.966 30 L HN 0.573 nan 8.230 nan 0.000 0.454 31 G N 0.615 109.383 108.800 -0.054 0.000 2.160 31 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 31 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 31 G C 0.010 174.910 174.900 -0.001 0.000 1.022 31 G CA 0.050 45.138 45.100 -0.019 0.000 0.741 31 G HN 0.106 nan 8.290 nan 0.000 0.508 32 V N 1.142 121.045 119.914 -0.018 0.000 2.439 32 V HA 0.456 4.576 4.120 -0.000 0.000 0.282 32 V C 0.329 176.505 176.094 0.137 0.000 1.039 32 V CA -1.007 61.309 62.300 0.026 0.000 0.913 32 V CB 1.518 33.322 31.823 -0.030 0.000 0.983 32 V HN 0.387 nan 8.190 nan 0.000 0.460 33 N N 2.547 121.349 118.700 0.170 0.000 2.443 33 N HA 0.835 5.575 4.740 -0.000 0.000 0.293 33 N C 0.328 175.949 175.510 0.185 0.000 1.159 33 N CA 0.483 53.657 53.050 0.207 0.000 0.904 33 N CB 2.175 40.720 38.487 0.098 0.000 1.214 33 N HN 0.965 nan 8.380 nan 0.000 0.513 34 G N -0.509 108.279 108.800 -0.020 0.000 2.292 34 G HA2 0.090 4.050 3.960 -0.000 0.000 0.194 34 G HA3 0.090 4.050 3.960 -0.000 0.000 0.194 34 G C -2.096 172.327 174.900 -0.795 0.000 1.329 34 G CA -0.430 44.469 45.100 -0.334 0.000 1.100 34 G HN 0.607 nan 8.290 nan 0.000 0.470 35 W N -1.755 118.894 121.300 -1.086 0.000 3.059 35 W HA 0.748 5.408 4.660 0.000 0.000 0.329 35 W C -1.877 174.290 176.519 -0.588 0.000 1.246 35 W CA -0.537 56.211 57.345 -0.995 0.000 1.190 35 W CB 0.982 30.146 29.460 -0.494 0.000 1.423 35 W HN 1.217 nan 8.180 nan 0.000 0.571 36 V N 2.409 122.400 119.914 0.130 0.000 2.971 36 V HA 0.823 4.943 4.120 -0.000 0.000 0.309 36 V C -0.973 175.262 176.094 0.236 0.000 1.130 36 V CA -0.871 61.587 62.300 0.264 0.000 0.964 36 V CB 2.287 34.301 31.823 0.320 0.000 1.029 36 V HN 0.798 nan 8.190 nan 0.000 0.427 37 R N 3.210 123.837 120.500 0.210 0.000 2.692 37 R HA 0.508 4.848 4.340 -0.000 0.000 0.269 37 R C -1.327 174.994 176.300 0.036 0.000 1.030 37 R CA -0.847 55.300 56.100 0.079 0.000 0.882 37 R CB 1.506 31.821 30.300 0.026 0.000 1.250 37 R HN 0.664 nan 8.270 nan 0.000 0.465 38 N N 1.033 119.730 118.700 -0.005 0.000 2.529 38 N HA 0.296 5.035 4.740 -0.000 0.000 0.278 38 N C -0.663 174.830 175.510 -0.028 0.000 1.146 38 N CA -0.479 52.555 53.050 -0.027 0.000 0.980 38 N CB 1.058 39.535 38.487 -0.018 0.000 1.124 38 N HN 0.224 nan 8.380 nan 0.000 0.458 39 L N 2.737 123.933 121.223 -0.045 0.000 2.334 39 L HA 0.391 4.731 4.340 -0.000 0.000 0.272 39 L C -1.301 175.552 176.870 -0.028 0.000 1.020 39 L CA -1.840 52.980 54.840 -0.033 0.000 0.812 39 L CB 1.753 43.789 42.059 -0.039 0.000 1.264 39 L HN 0.450 nan 8.230 nan 0.000 0.439 40 P HA -0.119 nan 4.420 nan 0.000 0.230 40 P C 0.404 177.703 177.300 -0.001 0.000 1.158 40 P CA 0.772 63.867 63.100 -0.007 0.000 0.769 40 P CB 0.004 31.701 31.700 -0.004 0.000 0.807 41 D N -1.025 119.376 120.400 0.002 0.000 2.349 41 D HA 0.074 4.714 4.640 -0.000 0.000 0.224 41 D C 1.442 177.749 176.300 0.012 0.000 1.029 41 D CA 0.591 54.602 54.000 0.018 0.000 0.879 41 D CB -0.772 40.055 40.800 0.045 0.000 0.906 41 D HN 0.253 nan 8.370 nan 0.000 0.528 42 G N -0.171 108.618 108.800 -0.017 0.000 2.179 42 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 42 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 42 G C 0.389 175.234 174.900 -0.092 0.000 0.990 42 G CA 0.292 45.373 45.100 -0.030 0.000 0.646 42 G HN 0.804 nan 8.290 nan 0.000 0.517 43 S N -0.903 114.708 115.700 -0.149 0.000 2.707 43 S HA 0.814 5.284 4.470 -0.000 0.000 0.276 43 S C -0.053 174.365 174.600 -0.303 0.000 1.179 43 S CA -0.236 57.755 58.200 -0.348 0.000 0.992 43 S CB 2.604 65.427 63.200 -0.628 0.000 1.030 43 S HN 1.016 nan 8.310 nan 0.000 0.554 44 V N 1.133 120.803 119.914 -0.406 0.000 2.555 44 V HA 0.541 4.661 4.120 -0.000 0.000 0.302 44 V C -0.197 175.761 176.094 -0.228 0.000 1.038 44 V CA -0.638 61.483 62.300 -0.298 0.000 0.887 44 V CB 1.418 32.967 31.823 -0.457 0.000 0.991 44 V HN 1.009 nan 8.190 nan 0.000 0.434 45 E N 2.822 122.984 120.200 -0.064 0.000 2.183 45 E HA 0.803 5.153 4.350 -0.000 0.000 0.271 45 E C -0.833 175.783 176.600 0.026 0.000 0.919 45 E CA -0.517 55.900 56.400 0.028 0.000 0.781 45 E CB 1.958 31.768 29.700 0.183 0.000 1.140 45 E HN 0.895 nan 8.360 nan 0.000 0.402 46 A N 2.935 125.650 122.820 -0.174 0.000 2.572 46 A HA 0.606 4.926 4.320 -0.000 0.000 0.295 46 A C -1.590 175.494 177.584 -0.834 0.000 1.072 46 A CA -0.612 51.177 52.037 -0.415 0.000 0.691 46 A CB 1.939 20.909 19.000 -0.050 0.000 1.291 46 A HN 0.379 nan 8.150 nan 0.000 0.404 47 V N 1.868 121.039 119.914 -1.238 0.000 2.487 47 V HA 0.518 4.638 4.120 -0.000 0.000 0.298 47 V C -0.782 175.033 176.094 -0.466 0.000 1.028 47 V CA -0.272 61.433 62.300 -0.992 0.000 0.860 47 V CB 1.326 32.294 31.823 -1.425 0.000 0.991 47 V HN 0.695 nan 8.190 nan 0.000 0.427 48 L N 4.776 125.874 121.223 -0.208 0.000 2.349 48 L HA 0.698 5.038 4.340 -0.000 0.000 0.278 48 L C -0.438 176.434 176.870 0.003 0.000 0.996 48 L CA -0.328 54.512 54.840 -0.001 0.000 0.825 48 L CB 1.955 44.027 42.059 0.021 0.000 1.243 48 L HN 0.650 nan 8.230 nan 0.000 0.412 49 E N 2.275 122.502 120.200 0.044 0.000 2.275 49 E HA 0.756 5.106 4.350 -0.000 0.000 0.270 49 E C -0.553 176.087 176.600 0.067 0.000 0.882 49 E CA -0.398 56.033 56.400 0.052 0.000 0.758 49 E CB 2.556 32.271 29.700 0.026 0.000 1.195 49 E HN 0.765 nan 8.360 nan 0.000 0.419 50 G N 3.261 112.105 108.800 0.073 0.000 2.351 50 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.279 50 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.279 50 G C -1.305 173.632 174.900 0.061 0.000 1.297 50 G CA -0.538 44.597 45.100 0.059 0.000 0.886 50 G HN 0.665 nan 8.290 nan 0.000 0.493 51 D N -0.199 120.228 120.400 0.044 0.000 2.525 51 D HA 0.145 4.785 4.640 -0.000 0.000 0.235 51 D C 1.369 177.700 176.300 0.052 0.000 1.137 51 D CA 0.887 54.909 54.000 0.037 0.000 0.868 51 D CB 1.018 41.832 40.800 0.024 0.000 1.180 51 D HN 0.583 nan 8.370 nan 0.000 0.465 52 E N 2.187 122.412 120.200 0.043 0.000 2.097 52 E HA -0.283 4.067 4.350 -0.000 0.000 0.196 52 E C 1.330 177.965 176.600 0.058 0.000 1.000 52 E CA 1.375 57.805 56.400 0.050 0.000 0.804 52 E CB 0.144 29.841 29.700 -0.006 0.000 0.740 52 E HN 0.661 nan 8.360 nan 0.000 0.454 53 E N -0.245 119.976 120.200 0.034 0.000 2.077 53 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 53 E C 2.270 178.895 176.600 0.041 0.000 0.989 53 E CA 0.701 57.121 56.400 0.033 0.000 0.800 53 E CB 0.018 29.729 29.700 0.017 0.000 0.746 53 E HN 0.171 nan 8.360 nan 0.000 0.452 54 R N 0.477 120.999 120.500 0.035 0.000 2.073 54 R HA -0.054 4.286 4.340 -0.000 0.000 0.229 54 R C 2.438 178.762 176.300 0.041 0.000 1.120 54 R CA 0.618 56.733 56.100 0.024 0.000 0.967 54 R CB -0.899 29.407 30.300 0.010 0.000 0.862 54 R HN 0.116 nan 8.270 nan 0.000 0.436 55 V N 1.596 121.555 119.914 0.075 0.000 2.295 55 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 55 V C 2.166 178.342 176.094 0.137 0.000 1.049 55 V CA 1.753 64.118 62.300 0.109 0.000 1.024 55 V CB -0.437 31.489 31.823 0.170 0.000 0.648 55 V HN 0.346 nan 8.190 nan 0.000 0.447 56 E N 0.199 120.493 120.200 0.156 0.000 2.110 56 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 56 E C 2.318 178.984 176.600 0.111 0.000 0.988 56 E CA 1.263 57.757 56.400 0.157 0.000 0.804 56 E CB -0.338 29.441 29.700 0.132 0.000 0.745 56 E HN 0.611 nan 8.360 nan 0.000 0.458 57 A N 1.032 123.902 122.820 0.083 0.000 1.902 57 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 57 A C 2.135 179.789 177.584 0.117 0.000 1.181 57 A CA 1.101 53.184 52.037 0.076 0.000 0.623 57 A CB -0.448 18.576 19.000 0.041 0.000 0.818 57 A HN 0.219 nan 8.150 nan 0.000 0.443 58 L N -0.177 121.102 121.223 0.093 0.000 2.109 58 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 58 L C 2.197 179.215 176.870 0.246 0.000 1.086 58 L CA 1.366 56.276 54.840 0.118 0.000 0.760 58 L CB -0.411 41.640 42.059 -0.014 0.000 0.910 58 L HN 0.433 nan 8.230 nan 0.000 0.437 59 I N -0.667 120.018 120.570 0.192 0.000 2.163 59 I HA -0.259 3.910 4.170 -0.000 0.000 0.243 59 I C 2.443 178.733 176.117 0.289 0.000 1.085 59 I CA 1.454 62.892 61.300 0.229 0.000 1.347 59 I CB -1.112 36.991 38.000 0.171 0.000 1.044 59 I HN 0.405 nan 8.210 nan 0.000 0.408 60 G N -0.044 108.850 108.800 0.158 0.000 2.418 60 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 60 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 60 G C 1.433 176.424 174.900 0.153 0.000 1.158 60 G CA 0.589 45.718 45.100 0.047 0.000 0.771 60 G HN 0.560 nan 8.290 nan 0.000 0.545 61 W N 1.891 123.221 121.300 0.050 0.000 2.321 61 W HA -0.057 4.603 4.660 -0.000 0.000 0.306 61 W C 2.583 179.140 176.519 0.064 0.000 1.217 61 W CA 2.274 59.633 57.345 0.023 0.000 1.257 61 W CB -0.080 29.359 29.460 -0.036 0.000 1.145 61 W HN 0.229 nan 8.180 nan 0.000 0.509 62 A N -0.971 121.983 122.820 0.223 0.000 2.121 62 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 62 A C 1.316 178.926 177.584 0.044 0.000 1.154 62 A CA 1.729 53.840 52.037 0.124 0.000 0.679 62 A CB -1.081 18.167 19.000 0.413 0.000 0.795 62 A HN 0.535 nan 8.150 nan 0.000 0.458 63 H N -1.778 117.249 119.070 -0.072 0.000 2.529 63 H HA 0.046 4.602 4.556 -0.000 0.000 0.277 63 H C 2.046 177.296 175.328 -0.131 0.000 0.999 63 H CA 1.561 57.576 56.048 -0.055 0.000 1.256 63 H CB 0.147 29.896 29.762 -0.020 0.000 1.402 63 H HN 0.608 nan 8.280 nan 0.000 0.566 64 Q N 0.075 119.757 119.800 -0.196 0.000 2.263 64 Q HA 0.224 4.564 4.340 -0.000 0.000 0.196 64 Q C 0.974 176.703 176.000 -0.452 0.000 0.965 64 Q CA 0.912 56.544 55.803 -0.286 0.000 0.851 64 Q CB 0.372 28.921 28.738 -0.315 0.000 0.948 64 Q HN 0.412 nan 8.270 nan 0.000 0.516 65 G N 0.593 108.768 108.800 -1.041 0.000 2.750 65 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.228 65 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.228 65 G C -2.363 172.133 174.900 -0.672 0.000 1.367 65 G CA -0.336 43.989 45.100 -1.291 0.000 0.871 65 G HN 0.405 nan 8.290 nan 0.000 0.560 66 P HA 0.238 nan 4.420 nan 0.000 0.274 66 P C -1.886 175.390 177.300 -0.041 0.000 1.260 66 P CA -0.653 62.423 63.100 -0.039 0.000 0.793 66 P CB 0.144 31.875 31.700 0.053 0.000 1.048 67 P HA -0.087 nan 4.420 nan 0.000 0.216 67 P C 1.343 178.647 177.300 0.006 0.000 1.150 67 P CA 1.612 64.713 63.100 0.001 0.000 0.843 67 P CB -0.119 31.590 31.700 0.015 0.000 0.787 68 L N -2.542 118.696 121.223 0.025 0.000 2.592 68 L HA 0.214 4.554 4.340 -0.000 0.000 0.227 68 L C 1.029 177.928 176.870 0.049 0.000 1.127 68 L CA -0.568 54.293 54.840 0.035 0.000 0.884 68 L CB -0.479 41.606 42.059 0.043 0.000 1.065 68 L HN -0.127 nan 8.230 nan 0.000 0.457 69 A N 1.049 123.903 122.820 0.057 0.000 2.425 69 A HA 0.382 4.701 4.320 -0.000 0.000 0.249 69 A C 0.267 177.879 177.584 0.047 0.000 1.084 69 A CA -0.057 52.037 52.037 0.095 0.000 0.781 69 A CB 0.217 19.322 19.000 0.176 0.000 1.019 69 A HN 0.332 nan 8.150 nan 0.000 0.490 70 R N 2.703 123.232 120.500 0.048 0.000 2.415 70 R HA 0.473 4.813 4.340 -0.000 0.000 0.292 70 R C -1.559 174.754 176.300 0.023 0.000 1.295 70 R CA -0.259 55.856 56.100 0.025 0.000 1.137 70 R CB 0.739 31.050 30.300 0.019 0.000 1.135 70 R HN 0.495 nan 8.270 nan 0.000 0.560 71 V N 3.682 123.607 119.914 0.019 0.000 2.583 71 V HA 0.126 4.246 4.120 -0.000 0.000 0.287 71 V C 1.326 177.420 176.094 0.001 0.000 1.051 71 V CA 0.357 62.657 62.300 -0.001 0.000 1.010 71 V CB 1.421 33.233 31.823 -0.018 0.000 0.988 71 V HN 0.967 nan 8.190 nan 0.000 0.478 72 T N 1.824 116.384 114.554 0.009 0.000 3.018 72 T HA 0.220 4.570 4.350 -0.000 0.000 0.246 72 T C 0.535 175.240 174.700 0.009 0.000 1.026 72 T CA -0.066 62.042 62.100 0.014 0.000 1.081 72 T CB 0.222 69.101 68.868 0.018 0.000 0.970 72 T HN 0.728 nan 8.240 nan 0.000 0.475 73 R N -0.296 120.215 120.500 0.018 0.000 2.663 73 R HA 0.684 5.024 4.340 -0.000 0.000 0.267 73 R C -2.490 173.820 176.300 0.016 0.000 1.038 73 R CA -0.907 55.197 56.100 0.008 0.000 0.886 73 R CB 1.615 31.906 30.300 -0.015 0.000 1.249 73 R HN 0.028 nan 8.270 nan 0.000 0.463 74 V N 1.449 121.327 119.914 -0.060 0.000 2.656 74 V HA 0.453 4.573 4.120 -0.000 0.000 0.307 74 V C -0.657 175.458 176.094 0.034 0.000 1.051 74 V CA -0.804 61.452 62.300 -0.073 0.000 0.893 74 V CB 1.982 33.587 31.823 -0.363 0.000 0.999 74 V HN 0.801 nan 8.190 nan 0.000 0.426 75 E N 2.458 122.692 120.200 0.057 0.000 2.187 75 E HA 0.679 5.029 4.350 -0.000 0.000 0.268 75 E C -1.499 175.078 176.600 -0.038 0.000 0.896 75 E CA -0.596 55.823 56.400 0.031 0.000 0.766 75 E CB 2.647 32.386 29.700 0.066 0.000 1.142 75 E HN 0.419 nan 8.360 nan 0.000 0.408 76 V N 3.218 123.083 119.914 -0.082 0.000 2.540 76 V HA 0.343 4.463 4.120 -0.000 0.000 0.302 76 V C -0.398 175.536 176.094 -0.267 0.000 1.035 76 V CA -0.807 61.346 62.300 -0.244 0.000 0.873 76 V CB 1.785 33.376 31.823 -0.387 0.000 0.992 76 V HN 0.539 nan 8.190 nan 0.000 0.428 77 K N 3.996 124.215 120.400 -0.302 0.000 2.358 77 K HA 0.423 4.743 4.320 -0.000 0.000 0.260 77 K C -1.454 175.009 176.600 -0.229 0.000 0.956 77 K CA -0.533 55.642 56.287 -0.186 0.000 0.834 77 K CB 1.056 33.470 32.500 -0.143 0.000 1.102 77 K HN 0.605 nan 8.250 nan 0.000 0.431 78 W N 3.004 124.328 121.300 0.040 0.000 2.272 78 W HA 0.287 4.946 4.660 -0.000 0.000 0.318 78 W C 0.152 176.697 176.519 0.044 0.000 1.255 78 W CA -0.235 57.136 57.345 0.042 0.000 1.200 78 W CB 0.902 30.381 29.460 0.032 0.000 1.170 78 W HN 0.485 nan 8.180 nan 0.000 0.549 79 E N 0.714 121.076 120.200 0.270 0.000 2.416 79 E HA 0.222 4.572 4.350 -0.000 0.000 0.273 79 E C -0.967 175.724 176.600 0.151 0.000 0.935 79 E CA -1.195 55.307 56.400 0.170 0.000 0.784 79 E CB 1.803 31.581 29.700 0.131 0.000 1.301 79 E HN 0.348 nan 8.360 nan 0.000 0.454 80 Q N 1.448 121.313 119.800 0.108 0.000 2.304 80 Q HA 0.221 4.561 4.340 -0.000 0.000 0.260 80 Q C -2.262 173.783 176.000 0.075 0.000 0.965 80 Q CA -1.781 54.073 55.803 0.085 0.000 0.898 80 Q CB 0.409 29.186 28.738 0.065 0.000 1.196 80 Q HN 0.096 nan 8.270 nan 0.000 0.402 81 P HA -0.076 nan 4.420 nan 0.000 0.264 81 P C -0.363 176.965 177.300 0.047 0.000 1.183 81 P CA 0.489 63.623 63.100 0.057 0.000 0.763 81 P CB 0.504 32.236 31.700 0.053 0.000 0.807 82 K N 1.894 122.320 120.400 0.043 0.000 2.387 82 K HA 0.244 4.564 4.320 -0.000 0.000 0.203 82 K C 0.828 177.449 176.600 0.036 0.000 1.030 82 K CA 0.262 56.574 56.287 0.042 0.000 1.099 82 K CB 0.322 32.852 32.500 0.050 0.000 0.863 82 K HN 0.777 nan 8.250 nan 0.000 0.529 83 G N 2.678 111.498 108.800 0.034 0.000 2.212 83 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.255 83 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.255 83 G C -0.373 174.546 174.900 0.031 0.000 1.062 83 G CA -0.233 44.885 45.100 0.030 0.000 0.815 83 G HN 0.191 nan 8.290 nan 0.000 0.497 84 E N -0.068 120.152 120.200 0.035 0.000 2.481 84 E HA 0.222 4.572 4.350 -0.000 0.000 0.263 84 E C 0.511 177.132 176.600 0.035 0.000 0.992 84 E CA 0.556 56.977 56.400 0.036 0.000 0.938 84 E CB 1.048 30.764 29.700 0.027 0.000 0.933 84 E HN 0.599 nan 8.360 nan 0.000 0.453 85 K N 0.913 121.333 120.400 0.032 0.000 2.507 85 K HA 0.449 4.769 4.320 -0.000 0.000 0.252 85 K C -0.228 176.393 176.600 0.035 0.000 0.943 85 K CA 0.089 56.395 56.287 0.032 0.000 0.808 85 K CB 1.157 33.670 32.500 0.023 0.000 1.142 85 K HN 0.650 nan 8.250 nan 0.000 0.426 86 G N 2.649 111.482 108.800 0.055 0.000 2.860 86 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.553 86 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.553 86 G C -1.437 173.530 174.900 0.112 0.000 1.439 86 G CA -0.428 44.719 45.100 0.078 0.000 0.879 86 G HN 0.526 nan 8.290 nan 0.000 0.545 87 F N 1.596 121.550 119.950 0.007 0.000 2.460 87 F HA 0.730 5.257 4.527 0.000 0.000 0.341 87 F C 0.661 176.467 175.800 0.010 0.000 1.130 87 F CA -0.866 57.139 58.000 0.008 0.000 0.962 87 F CB 1.201 40.185 39.000 -0.025 0.000 1.171 87 F HN 0.567 nan 8.300 nan 0.000 0.436 88 R N 6.278 126.631 120.500 -0.245 0.000 2.711 88 R HA 0.589 4.929 4.340 -0.000 0.000 0.284 88 R C -1.103 175.116 176.300 -0.135 0.000 0.968 88 R CA -1.104 54.927 56.100 -0.115 0.000 0.924 88 R CB 2.521 32.757 30.300 -0.108 0.000 1.162 88 R HN 0.602 nan 8.270 nan 0.000 0.465 89 I N 2.815 123.313 120.570 -0.120 0.000 2.325 89 I HA 0.072 4.242 4.170 -0.000 0.000 0.291 89 I C 1.259 177.282 176.117 -0.156 0.000 1.019 89 I CA -0.216 60.989 61.300 -0.158 0.000 1.302 89 I CB 1.434 39.224 38.000 -0.349 0.000 1.401 89 I HN 0.496 nan 8.210 nan 0.000 0.485 90 V N 2.344 122.172 119.914 -0.144 0.000 3.432 90 V HA 0.713 4.833 4.120 -0.000 0.000 0.298 90 V C 0.406 176.390 176.094 -0.184 0.000 1.464 90 V CA 0.232 62.411 62.300 -0.202 0.000 1.046 90 V CB 0.012 31.624 31.823 -0.351 0.000 0.887 90 V HN 0.851 nan 8.190 nan 0.000 0.441 91 G N 0.000 108.723 108.800 -0.129 0.000 5.446 91 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 91 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 91 G CA 0.000 45.042 45.100 -0.097 0.000 0.502 91 G HN 0.000 nan 8.290 nan 0.000 0.925