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 1fvu_1_A DATA FIRST_RESID 1 DATA SEQUENCE DcPSGWSSYE GNcYKFFQQK MNWADAERFc SEQAKGGHLV SIKIYSKEKD DATA SEQUENCE FVGDLVTKNI QSSDLYAWIG LRVENKEKQC SSEWSDGSSV SYENVVERTV DATA SEQUENCE KKcFALEKDL GFVLWINLYc AQKNPFVcKS PPP 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.316 176.300 0.027 0.000 2.045 1 D CA 0.000 54.013 54.000 0.021 0.000 0.868 1 D CB 0.000 40.804 40.800 0.007 0.000 0.688 2 c N 1.277 119.905 118.600 0.047 0.000 3.239 2 c HA 0.745 5.318 4.570 0.004 0.000 0.317 2 c C -2.192 171.927 174.090 0.048 0.000 1.310 2 c CA -0.920 55.440 56.329 0.052 0.000 1.371 2 c CB 2.028 44.636 42.510 0.163 0.000 1.714 2 c HN 0.499 nan 8.230 nan 0.000 0.473 3 P HA 0.151 nan 4.420 nan 0.000 0.274 3 P C -0.372 177.033 177.300 0.174 0.000 1.246 3 P CA 0.220 63.327 63.100 0.011 0.000 0.795 3 P CB 0.547 32.162 31.700 -0.141 0.000 1.006 4 S N -0.126 115.666 115.700 0.153 0.000 2.575 4 S HA 0.289 4.761 4.470 0.004 0.000 0.295 4 S C 1.426 176.182 174.600 0.260 0.000 1.267 4 S CA 1.144 59.444 58.200 0.168 0.000 1.074 4 S CB -1.387 61.879 63.200 0.109 0.000 0.829 4 S HN 0.905 nan 8.310 nan 0.000 0.497 5 G N 4.237 113.148 108.800 0.185 0.000 2.258 5 G HA2 -0.233 3.729 3.960 0.004 0.000 0.233 5 G HA3 -0.233 3.729 3.960 0.004 0.000 0.233 5 G C -0.239 174.663 174.900 0.002 0.000 1.006 5 G CA 0.021 45.164 45.100 0.073 0.000 0.620 5 G HN 0.652 nan 8.290 nan 0.000 0.511 6 W N 1.877 123.199 121.300 0.036 0.000 2.438 6 W HA 0.753 5.416 4.660 0.005 0.000 0.324 6 W C 0.314 176.916 176.519 0.140 0.000 1.119 6 W CA -0.452 56.944 57.345 0.085 0.000 1.221 6 W CB 1.589 31.105 29.460 0.093 0.000 1.253 6 W HN 0.113 nan 8.180 nan 0.000 0.555 7 S N 1.524 117.467 115.700 0.406 0.000 2.462 7 S HA 0.398 4.870 4.470 0.004 0.000 0.294 7 S C -0.211 174.723 174.600 0.557 0.000 1.144 7 S CA -0.716 57.745 58.200 0.435 0.000 1.088 7 S CB 1.501 64.962 63.200 0.436 0.000 1.009 7 S HN 0.371 nan 8.310 nan 0.000 0.484 8 S N 2.321 118.251 115.700 0.383 0.000 2.562 8 S HA 0.612 5.085 4.470 0.004 0.000 0.275 8 S C -1.280 173.392 174.600 0.120 0.000 1.281 8 S CA -0.394 57.972 58.200 0.277 0.000 1.045 8 S CB 0.297 63.589 63.200 0.153 0.000 0.962 8 S HN 0.658 nan 8.310 nan 0.000 0.503 9 Y N 2.844 123.104 120.300 -0.067 0.000 2.348 9 Y HA 0.270 4.823 4.550 0.004 0.000 0.321 9 Y C -0.278 175.582 175.900 -0.065 0.000 1.163 9 Y CA -0.472 57.397 58.100 -0.385 0.000 1.070 9 Y CB 0.864 38.527 38.460 -1.328 0.000 1.250 9 Y HN 0.797 nan 8.280 nan 0.000 0.425 10 E N 4.202 123.963 120.200 -0.732 0.000 2.403 10 E HA -0.251 4.102 4.350 0.004 0.000 0.241 10 E C 1.066 177.577 176.600 -0.149 0.000 1.201 10 E CA 1.754 57.874 56.400 -0.467 0.000 0.721 10 E CB -1.428 27.962 29.700 -0.517 0.000 1.245 10 E HN 1.466 nan 8.360 nan 0.000 0.392 11 G N -0.923 107.822 108.800 -0.092 0.000 2.179 11 G HA2 -0.314 3.648 3.960 0.004 0.000 0.260 11 G HA3 -0.314 3.648 3.960 0.004 0.000 0.260 11 G C 0.252 175.155 174.900 0.006 0.000 0.977 11 G CA 0.405 45.486 45.100 -0.032 0.000 0.641 11 G HN 0.340 nan 8.290 nan 0.000 0.533 12 N N -0.801 117.933 118.700 0.057 0.000 2.457 12 N HA 0.662 5.404 4.740 0.004 0.000 0.290 12 N C -0.558 174.992 175.510 0.067 0.000 1.232 12 N CA 0.149 53.207 53.050 0.013 0.000 0.852 12 N CB 1.684 40.137 38.487 -0.057 0.000 1.313 12 N HN 0.180 nan 8.380 nan 0.000 0.522 13 c N 1.305 119.889 118.600 -0.026 0.000 2.379 13 c HA 0.581 5.153 4.570 0.004 0.000 0.323 13 c C -0.711 173.538 174.090 0.264 0.000 1.262 13 c CA -0.775 55.681 56.329 0.212 0.000 1.581 13 c CB -0.994 41.621 42.510 0.175 0.000 2.221 13 c HN 0.568 nan 8.230 nan 0.000 0.497 14 Y N 1.069 121.702 120.300 0.554 0.000 2.485 14 Y HA 0.687 5.240 4.550 0.004 0.000 0.345 14 Y C 0.150 176.142 175.900 0.154 0.000 0.998 14 Y CA -0.741 57.624 58.100 0.442 0.000 1.059 14 Y CB 1.452 40.186 38.460 0.458 0.000 1.234 14 Y HN 0.556 nan 8.280 nan 0.000 0.461 15 K N 2.811 123.199 120.400 -0.020 0.000 2.565 15 K HA 0.308 4.631 4.320 0.004 0.000 0.251 15 K C -2.086 174.265 176.600 -0.415 0.000 0.956 15 K CA -0.661 55.305 56.287 -0.536 0.000 0.809 15 K CB 1.471 32.997 32.500 -1.622 0.000 1.267 15 K HN 0.597 nan 8.250 nan 0.000 0.438 16 F N 4.895 124.529 119.950 -0.527 0.000 2.410 16 F HA 0.476 5.005 4.527 0.003 0.000 0.348 16 F C -1.383 173.991 175.800 -0.710 0.000 1.106 16 F CA -0.236 57.490 58.000 -0.456 0.000 1.163 16 F CB 0.416 39.189 39.000 -0.377 0.000 1.129 16 F HN 0.355 nan 8.300 nan 0.000 0.516 17 F N 5.012 124.068 119.950 -1.490 0.000 2.458 17 F HA 0.321 4.850 4.527 0.004 0.000 0.336 17 F C 1.032 175.868 175.800 -1.607 0.000 1.114 17 F CA -0.471 56.685 58.000 -1.407 0.000 0.987 17 F CB 1.820 39.875 39.000 -1.575 0.000 1.130 17 F HN 0.457 nan 8.300 nan 0.000 0.458 18 Q N 0.973 120.287 119.800 -0.809 0.000 2.398 18 Q HA -0.007 4.335 4.340 0.004 0.000 0.204 18 Q C 0.374 176.216 176.000 -0.263 0.000 0.932 18 Q CA 0.298 55.811 55.803 -0.482 0.000 0.916 18 Q CB 0.255 28.878 28.738 -0.192 0.000 1.024 18 Q HN 0.682 nan 8.270 nan 0.000 0.504 19 Q N 1.437 121.089 119.800 -0.247 0.000 2.311 19 Q HA 0.019 4.362 4.340 0.004 0.000 0.272 19 Q C -0.729 175.269 176.000 -0.004 0.000 1.012 19 Q CA 0.449 56.185 55.803 -0.113 0.000 0.891 19 Q CB 0.533 29.184 28.738 -0.145 0.000 1.201 19 Q HN -0.069 nan 8.270 nan 0.000 0.391 20 K N 4.389 124.809 120.400 0.033 0.000 2.258 20 K HA 0.347 4.669 4.320 0.004 0.000 0.284 20 K C -0.471 176.198 176.600 0.115 0.000 1.051 20 K CA 0.286 56.635 56.287 0.103 0.000 0.923 20 K CB 0.814 33.357 32.500 0.072 0.000 1.046 20 K HN 0.546 nan 8.250 nan 0.000 0.474 21 M N 1.922 121.631 119.600 0.182 0.000 2.575 21 M HA 0.196 4.678 4.480 0.004 0.000 0.284 21 M C -0.550 175.872 176.300 0.202 0.000 1.253 21 M CA -1.267 54.076 55.300 0.072 0.000 0.861 21 M CB 2.088 34.597 32.600 -0.151 0.000 1.733 21 M HN 0.578 nan 8.290 nan 0.000 0.462 22 N N -0.370 118.381 118.700 0.085 0.000 2.354 22 N HA 0.060 4.803 4.740 0.004 0.000 0.246 22 N C 0.254 175.630 175.510 -0.224 0.000 1.285 22 N CA -0.423 52.691 53.050 0.106 0.000 0.925 22 N CB 0.508 38.987 38.487 -0.014 0.000 1.174 22 N HN 0.833 nan 8.380 nan 0.000 0.478 23 W N 0.862 121.631 121.300 -0.885 0.000 2.302 23 W HA -0.250 4.412 4.660 0.003 0.000 0.320 23 W C 2.228 178.343 176.519 -0.673 0.000 1.241 23 W CA 3.133 59.683 57.345 -1.325 0.000 1.264 23 W CB -0.741 27.854 29.460 -1.442 0.000 1.154 23 W HN 0.712 nan 8.180 nan 0.000 0.483 24 A N -0.117 122.571 122.820 -0.219 0.000 1.902 24 A HA -0.233 4.090 4.320 0.004 0.000 0.217 24 A C 1.696 179.071 177.584 -0.349 0.000 1.181 24 A CA 2.162 54.048 52.037 -0.253 0.000 0.623 24 A CB -1.063 17.917 19.000 -0.033 0.000 0.818 24 A HN 0.347 nan 8.150 nan 0.000 0.443 25 D N 0.028 120.252 120.400 -0.293 0.000 2.178 25 D HA -0.010 4.633 4.640 0.004 0.000 0.202 25 D C 2.179 178.245 176.300 -0.390 0.000 0.974 25 D CA 1.365 55.211 54.000 -0.257 0.000 0.841 25 D CB -0.389 40.303 40.800 -0.180 0.000 0.953 25 D HN 0.436 nan 8.370 nan 0.000 0.478 26 A N 0.892 123.325 122.820 -0.645 0.000 1.898 26 A HA -0.193 4.129 4.320 0.004 0.000 0.216 26 A C 2.144 179.300 177.584 -0.712 0.000 1.181 26 A CA 1.807 53.198 52.037 -1.076 0.000 0.620 26 A CB -0.449 17.738 19.000 -1.355 0.000 0.819 26 A HN 0.157 nan 8.150 nan 0.000 0.442 27 E N 0.317 120.101 120.200 -0.692 0.000 2.051 27 E HA -0.210 4.142 4.350 0.004 0.000 0.192 27 E C 2.149 178.572 176.600 -0.295 0.000 0.991 27 E CA 1.732 57.820 56.400 -0.520 0.000 0.799 27 E CB -0.334 28.930 29.700 -0.727 0.000 0.748 27 E HN 0.550 nan 8.360 nan 0.000 0.449 28 R N -1.020 119.319 120.500 -0.269 0.000 2.083 28 R HA -0.165 4.178 4.340 0.004 0.000 0.237 28 R C 2.353 178.576 176.300 -0.128 0.000 1.137 28 R CA 1.631 57.630 56.100 -0.168 0.000 0.951 28 R CB -0.643 29.576 30.300 -0.135 0.000 0.851 28 R HN 0.340 nan 8.270 nan 0.000 0.434 29 F N 0.802 120.584 119.950 -0.280 0.000 2.069 29 F HA -0.294 4.236 4.527 0.005 0.000 0.298 29 F C 2.288 177.975 175.800 -0.187 0.000 1.113 29 F CA 1.792 59.651 58.000 -0.236 0.000 1.214 29 F CB -0.580 38.242 39.000 -0.296 0.000 0.978 29 F HN 0.094 nan 8.300 nan 0.000 0.474 30 c N 0.346 118.956 118.600 0.016 0.000 2.403 30 c HA -0.204 4.369 4.570 0.004 0.000 0.277 30 c C 3.203 177.230 174.090 -0.106 0.000 1.248 30 c CA 1.563 57.912 56.329 0.033 0.000 1.762 30 c CB -1.705 40.867 42.510 0.104 0.000 2.014 30 c HN 0.728 nan 8.230 nan 0.000 0.486 31 S N 0.670 116.261 115.700 -0.181 0.000 2.474 31 S HA -0.117 4.355 4.470 0.004 0.000 0.235 31 S C 1.371 175.838 174.600 -0.222 0.000 0.997 31 S CA 1.385 59.442 58.200 -0.238 0.000 0.949 31 S CB -0.501 62.565 63.200 -0.223 0.000 0.766 31 S HN 0.769 nan 8.310 nan 0.000 0.517 32 E N 0.246 120.293 120.200 -0.254 0.000 2.340 32 E HA 0.086 4.438 4.350 0.004 0.000 0.194 32 E C 2.020 178.460 176.600 -0.267 0.000 0.996 32 E CA 0.198 56.444 56.400 -0.257 0.000 0.869 32 E CB -0.027 29.503 29.700 -0.284 0.000 0.835 32 E HN 0.390 nan 8.360 nan 0.000 0.493 33 Q N 0.039 119.659 119.800 -0.300 0.000 2.291 33 Q HA 0.044 4.386 4.340 0.004 0.000 0.205 33 Q C 0.284 176.202 176.000 -0.137 0.000 0.970 33 Q CA 0.716 56.429 55.803 -0.150 0.000 0.876 33 Q CB 0.530 29.334 28.738 0.109 0.000 0.935 33 Q HN 0.161 nan 8.270 nan 0.000 0.455 34 A N -1.103 121.603 122.820 -0.189 0.000 2.594 34 A HA 0.555 4.878 4.320 0.004 0.000 0.296 34 A C -0.888 176.569 177.584 -0.211 0.000 1.056 34 A CA -0.367 51.521 52.037 -0.249 0.000 0.693 34 A CB 0.541 19.290 19.000 -0.418 0.000 1.278 34 A HN 0.003 nan 8.150 nan 0.000 0.408 35 K N 0.145 120.433 120.400 -0.186 0.000 2.448 35 K HA 0.519 4.841 4.320 0.004 0.000 0.278 35 K C 1.599 178.098 176.600 -0.168 0.000 1.009 35 K CA 0.662 56.853 56.287 -0.160 0.000 0.995 35 K CB -0.311 32.114 32.500 -0.124 0.000 0.917 35 K HN 2.775 nan 8.250 nan 0.000 0.481 36 G N 0.895 109.584 108.800 -0.185 0.000 2.184 36 G HA2 -0.103 3.860 3.960 0.004 0.000 0.264 36 G HA3 -0.103 3.860 3.960 0.004 0.000 0.264 36 G C 0.836 175.564 174.900 -0.287 0.000 0.975 36 G CA 0.787 45.778 45.100 -0.182 0.000 0.642 36 G HN 1.810 nan 8.290 nan 0.000 0.536 37 G N -0.389 108.226 108.800 -0.308 0.000 2.441 37 G HA2 0.528 4.490 3.960 0.004 0.000 0.243 37 G HA3 0.528 4.490 3.960 0.004 0.000 0.243 37 G C -0.220 174.413 174.900 -0.446 0.000 1.281 37 G CA 0.167 45.128 45.100 -0.232 0.000 0.854 37 G HN 0.518 nan 8.290 nan 0.000 0.560 38 H N 0.147 119.236 119.070 0.031 0.000 2.960 38 H HA 0.276 4.834 4.556 0.004 0.000 0.323 38 H C -0.363 174.988 175.328 0.039 0.000 1.326 38 H CA -0.700 55.344 56.048 -0.006 0.000 1.124 38 H CB 1.387 31.139 29.762 -0.015 0.000 1.853 38 H HN 0.293 nan 8.280 nan 0.000 0.536 39 L N 1.284 122.577 121.223 0.118 0.000 2.461 39 L HA 0.038 4.380 4.340 0.004 0.000 0.272 39 L C 0.871 177.840 176.870 0.165 0.000 1.197 39 L CA -0.211 54.685 54.840 0.093 0.000 0.836 39 L CB 0.719 42.717 42.059 -0.102 0.000 1.105 39 L HN 0.221 nan 8.230 nan 0.000 0.477 40 V N 3.556 123.606 119.914 0.227 0.000 2.788 40 V HA 0.025 4.147 4.120 0.004 0.000 0.307 40 V C 0.518 176.711 176.094 0.165 0.000 1.069 40 V CA 0.104 62.551 62.300 0.245 0.000 1.173 40 V CB 1.292 33.319 31.823 0.341 0.000 0.925 40 V HN 0.926 nan 8.190 nan 0.000 0.492 41 S N 7.114 122.911 115.700 0.161 0.000 2.621 41 S HA 0.791 5.263 4.470 0.004 0.000 0.302 41 S C -0.777 173.921 174.600 0.163 0.000 1.093 41 S CA -0.856 57.399 58.200 0.091 0.000 1.017 41 S CB 1.770 65.008 63.200 0.063 0.000 1.077 41 S HN 0.617 nan 8.310 nan 0.000 0.517 42 I N 1.146 121.802 120.570 0.143 0.000 2.512 42 I HA 0.322 4.494 4.170 0.004 0.000 0.287 42 I C -0.501 175.791 176.117 0.292 0.000 1.069 42 I CA -0.603 60.852 61.300 0.258 0.000 1.056 42 I CB 2.224 40.436 38.000 0.352 0.000 1.229 42 I HN 0.627 nan 8.210 nan 0.000 0.429 43 K N 6.239 126.785 120.400 0.243 0.000 2.142 43 K HA 0.279 4.601 4.320 0.004 0.000 0.250 43 K C 1.142 177.860 176.600 0.197 0.000 1.148 43 K CA -0.108 56.301 56.287 0.203 0.000 1.040 43 K CB 0.524 33.127 32.500 0.172 0.000 1.569 43 K HN 0.637 nan 8.250 nan 0.000 0.361 44 I N 1.490 122.195 120.570 0.225 0.000 3.055 44 I HA -0.322 3.851 4.170 0.004 0.000 0.277 44 I C 1.399 177.558 176.117 0.069 0.000 1.306 44 I CA 1.251 62.637 61.300 0.144 0.000 1.426 44 I CB -0.044 37.983 38.000 0.046 0.000 1.081 44 I HN 0.652 nan 8.210 nan 0.000 0.502 45 Y N -0.223 120.127 120.300 0.082 0.000 2.507 45 Y HA 0.414 4.967 4.550 0.004 0.000 0.254 45 Y C 1.098 177.042 175.900 0.073 0.000 1.171 45 Y CA 0.126 58.261 58.100 0.058 0.000 1.238 45 Y CB -0.614 37.877 38.460 0.051 0.000 1.148 45 Y HN 0.399 nan 8.280 nan 0.000 0.525 46 S N -1.274 114.486 115.700 0.100 0.000 2.745 46 S HA 0.363 4.835 4.470 0.004 0.000 0.306 46 S C 0.212 174.889 174.600 0.128 0.000 1.137 46 S CA -0.552 57.721 58.200 0.121 0.000 0.900 46 S CB 1.620 64.913 63.200 0.155 0.000 1.176 46 S HN 0.305 nan 8.310 nan 0.000 0.520 47 K N 0.415 120.915 120.400 0.167 0.000 2.551 47 K HA 0.038 4.361 4.320 0.004 0.000 0.192 47 K C 1.540 178.158 176.600 0.030 0.000 1.027 47 K CA 0.432 56.805 56.287 0.143 0.000 1.059 47 K CB -0.129 32.498 32.500 0.211 0.000 0.831 47 K HN 0.742 nan 8.250 nan 0.000 0.508 48 E N 2.502 122.740 120.200 0.062 0.000 2.072 48 E HA -0.234 4.118 4.350 0.004 0.000 0.191 48 E C 1.819 178.379 176.600 -0.066 0.000 0.985 48 E CA 1.371 57.697 56.400 -0.123 0.000 0.801 48 E CB 0.162 29.961 29.700 0.165 0.000 0.750 48 E HN 0.347 nan 8.360 nan 0.000 0.452 49 K N 0.266 120.701 120.400 0.058 0.000 2.097 49 K HA -0.158 4.164 4.320 0.004 0.000 0.205 49 K C 1.554 178.174 176.600 0.034 0.000 1.050 49 K CA 1.675 58.022 56.287 0.100 0.000 0.938 49 K CB -0.092 32.499 32.500 0.152 0.000 0.718 49 K HN 0.067 nan 8.250 nan 0.000 0.442 50 D N 0.627 121.032 120.400 0.008 0.000 2.117 50 D HA -0.162 4.480 4.640 0.004 0.000 0.197 50 D C 1.823 178.087 176.300 -0.060 0.000 0.987 50 D CA 1.102 55.098 54.000 -0.006 0.000 0.829 50 D CB -0.255 40.555 40.800 0.018 0.000 0.961 50 D HN 0.229 nan 8.370 nan 0.000 0.460 51 F N 2.052 121.822 119.950 -0.300 0.000 2.102 51 F HA -0.198 4.331 4.527 0.005 0.000 0.298 51 F C 2.237 177.835 175.800 -0.336 0.000 1.105 51 F CA 1.024 58.773 58.000 -0.418 0.000 1.239 51 F CB -0.345 38.087 39.000 -0.946 0.000 0.991 51 F HN -0.256 nan 8.300 nan 0.000 0.474 52 V N 0.470 120.182 119.914 -0.336 0.000 2.427 52 V HA -0.198 3.925 4.120 0.004 0.000 0.248 52 V C 2.738 178.701 176.094 -0.219 0.000 1.051 52 V CA 1.817 63.939 62.300 -0.297 0.000 1.048 52 V CB -1.643 30.157 31.823 -0.038 0.000 0.666 52 V HN 0.555 nan 8.190 nan 0.000 0.456 53 G N -0.289 108.452 108.800 -0.100 0.000 2.421 53 G HA2 -0.246 3.717 3.960 0.004 0.000 0.216 53 G HA3 -0.246 3.717 3.960 0.004 0.000 0.216 53 G C 1.239 176.076 174.900 -0.105 0.000 1.171 53 G CA 1.011 46.109 45.100 -0.004 0.000 0.775 53 G HN 0.482 nan 8.290 nan 0.000 0.543 54 D N 0.065 120.353 120.400 -0.187 0.000 2.123 54 D HA -0.098 4.545 4.640 0.004 0.000 0.196 54 D C 2.380 178.486 176.300 -0.325 0.000 0.992 54 D CA 0.537 54.407 54.000 -0.217 0.000 0.833 54 D CB -0.383 40.288 40.800 -0.215 0.000 0.954 54 D HN 0.219 nan 8.370 nan 0.000 0.455 55 L N 0.428 121.350 121.223 -0.502 0.000 2.042 55 L HA -0.164 4.179 4.340 0.004 0.000 0.210 55 L C 2.187 178.777 176.870 -0.465 0.000 1.076 55 L CA 1.358 55.887 54.840 -0.519 0.000 0.749 55 L CB -0.345 41.319 42.059 -0.657 0.000 0.893 55 L HN -0.094 nan 8.230 nan 0.000 0.432 56 V N -0.995 118.612 119.914 -0.511 0.000 2.307 56 V HA -0.268 3.854 4.120 0.004 0.000 0.245 56 V C 2.441 178.083 176.094 -0.754 0.000 1.045 56 V CA 2.137 63.930 62.300 -0.845 0.000 1.024 56 V CB -1.180 30.041 31.823 -1.004 0.000 0.651 56 V HN 0.538 nan 8.190 nan 0.000 0.449 57 T N 0.132 114.466 114.554 -0.367 0.000 2.684 57 T HA -0.256 4.096 4.350 0.004 0.000 0.267 57 T C 1.894 176.466 174.700 -0.213 0.000 1.036 57 T CA 1.813 63.825 62.100 -0.145 0.000 1.148 57 T CB -0.278 68.581 68.868 -0.016 0.000 0.863 57 T HN 0.489 nan 8.240 nan 0.000 0.436 58 K N 0.897 121.155 120.400 -0.235 0.000 2.097 58 K HA 0.009 4.332 4.320 0.004 0.000 0.205 58 K C 1.756 178.225 176.600 -0.219 0.000 1.050 58 K CA 1.302 57.472 56.287 -0.194 0.000 0.938 58 K CB -0.099 32.298 32.500 -0.172 0.000 0.718 58 K HN 0.260 nan 8.250 nan 0.000 0.442 59 N N 0.115 118.618 118.700 -0.327 0.000 2.254 59 N HA 0.121 4.863 4.740 0.004 0.000 0.190 59 N C 0.177 175.471 175.510 -0.360 0.000 1.107 59 N CA -0.070 52.813 53.050 -0.279 0.000 0.869 59 N CB 0.499 38.865 38.487 -0.202 0.000 0.983 59 N HN 0.092 nan 8.380 nan 0.000 0.487 60 I N 1.540 121.714 120.570 -0.660 0.000 2.696 60 I HA 0.018 4.190 4.170 0.004 0.000 0.284 60 I C -0.595 175.421 176.117 -0.169 0.000 1.129 60 I CA -0.167 60.774 61.300 -0.598 0.000 1.410 60 I CB 0.467 38.016 38.000 -0.752 0.000 1.399 60 I HN 0.203 nan 8.210 nan 0.000 0.579 61 Q N 5.950 125.744 119.800 -0.011 0.000 2.483 61 Q HA 0.590 4.932 4.340 0.004 0.000 0.245 61 Q C -1.175 174.840 176.000 0.025 0.000 0.902 61 Q CA -0.723 55.081 55.803 0.001 0.000 0.767 61 Q CB 1.416 30.161 28.738 0.011 0.000 1.341 61 Q HN 0.756 nan 8.270 nan 0.000 0.453 62 S N 0.200 115.906 115.700 0.010 0.000 2.655 62 S HA 0.044 4.517 4.470 0.004 0.000 0.275 62 S C 0.067 174.671 174.600 0.006 0.000 0.899 62 S CA -0.223 57.985 58.200 0.014 0.000 1.080 62 S CB -0.409 62.811 63.200 0.034 0.000 1.359 62 S HN 0.926 nan 8.310 nan 0.000 0.453 63 S N -0.910 114.788 115.700 -0.004 0.000 2.575 63 S HA 0.238 4.711 4.470 0.004 0.000 0.215 63 S C -0.110 174.470 174.600 -0.032 0.000 0.966 63 S CA 0.059 58.246 58.200 -0.021 0.000 0.911 63 S CB -0.701 62.481 63.200 -0.030 0.000 0.780 63 S HN 0.659 nan 8.310 nan 0.000 0.514 64 D N 2.097 122.494 120.400 -0.004 0.000 2.658 64 D HA 0.021 4.664 4.640 0.004 0.000 0.230 64 D C 0.956 177.232 176.300 -0.040 0.000 1.118 64 D CA 0.444 54.437 54.000 -0.012 0.000 0.848 64 D CB 0.454 41.288 40.800 0.056 0.000 1.160 64 D HN 0.288 nan 8.370 nan 0.000 0.497 65 L N 1.688 122.749 121.223 -0.270 0.000 2.477 65 L HA 0.074 4.416 4.340 0.004 0.000 0.220 65 L C 0.162 176.741 176.870 -0.485 0.000 1.106 65 L CA 0.385 54.907 54.840 -0.530 0.000 0.851 65 L CB -0.065 41.416 42.059 -0.964 0.000 0.994 65 L HN 0.375 nan 8.230 nan 0.000 0.462 66 Y N -0.643 119.733 120.300 0.126 0.000 2.536 66 Y HA 0.716 5.268 4.550 0.003 0.000 0.347 66 Y C -0.143 175.793 175.900 0.059 0.000 1.000 66 Y CA -1.246 56.912 58.100 0.097 0.000 1.051 66 Y CB 1.721 40.092 38.460 -0.149 0.000 1.259 66 Y HN -0.235 nan 8.280 nan 0.000 0.468 67 A N 1.679 124.661 122.820 0.270 0.000 2.414 67 A HA 0.487 4.810 4.320 0.004 0.000 0.286 67 A C -1.665 176.094 177.584 0.291 0.000 1.073 67 A CA -0.775 51.386 52.037 0.206 0.000 0.727 67 A CB 0.323 19.420 19.000 0.162 0.000 1.215 67 A HN 0.861 nan 8.150 nan 0.000 0.430 68 W N 2.625 124.123 121.300 0.330 0.000 2.209 68 W HA 0.420 5.082 4.660 0.004 0.000 0.344 68 W C 0.674 177.346 176.519 0.256 0.000 1.285 68 W CA 0.062 57.588 57.345 0.301 0.000 1.267 68 W CB 0.497 30.097 29.460 0.233 0.000 1.167 68 W HN 0.674 nan 8.180 nan 0.000 0.574 69 I N -0.699 120.203 120.570 0.553 0.000 3.108 69 I HA 0.723 4.896 4.170 0.004 0.000 0.312 69 I C 0.924 177.229 176.117 0.313 0.000 1.095 69 I CA -1.331 60.149 61.300 0.301 0.000 1.000 69 I CB 1.684 39.739 38.000 0.092 0.000 1.229 69 I HN 0.520 nan 8.210 nan 0.000 0.454 70 G N 2.068 110.966 108.800 0.164 0.000 3.234 70 G HA2 0.250 4.213 3.960 0.004 0.000 0.221 70 G HA3 0.250 4.213 3.960 0.004 0.000 0.221 70 G C -0.180 174.882 174.900 0.270 0.000 1.229 70 G CA 0.108 45.318 45.100 0.183 0.000 0.909 70 G HN 0.399 nan 8.290 nan 0.000 0.510 71 L N 0.213 121.566 121.223 0.216 0.000 2.295 71 L HA 0.761 5.104 4.340 0.004 0.000 0.285 71 L C -0.049 176.880 176.870 0.099 0.000 1.035 71 L CA -1.005 53.846 54.840 0.019 0.000 0.806 71 L CB 1.424 43.241 42.059 -0.404 0.000 1.214 71 L HN 0.117 nan 8.230 nan 0.000 0.426 72 R N 3.023 123.504 120.500 -0.032 0.000 2.739 72 R HA 0.629 4.971 4.340 0.004 0.000 0.271 72 R C -1.688 174.573 176.300 -0.066 0.000 1.010 72 R CA -0.833 55.139 56.100 -0.213 0.000 0.897 72 R CB 1.922 31.757 30.300 -0.775 0.000 1.236 72 R HN 0.445 nan 8.270 nan 0.000 0.466 73 V N 3.315 123.198 119.914 -0.052 0.000 2.572 73 V HA 0.008 4.131 4.120 0.004 0.000 0.291 73 V C 1.354 177.409 176.094 -0.066 0.000 1.039 73 V CA 0.330 62.625 62.300 -0.009 0.000 1.055 73 V CB 1.365 33.180 31.823 -0.013 0.000 0.969 73 V HN 0.852 nan 8.190 nan 0.000 0.482 74 E N 4.075 124.254 120.200 -0.035 0.000 2.170 74 E HA -0.038 4.315 4.350 0.004 0.000 0.191 74 E C 0.652 177.232 176.600 -0.033 0.000 0.981 74 E CA 0.021 56.400 56.400 -0.035 0.000 0.830 74 E CB 0.211 29.900 29.700 -0.019 0.000 0.775 74 E HN 0.776 nan 8.360 nan 0.000 0.470 75 N N 1.759 120.442 118.700 -0.028 0.000 2.294 75 N HA -0.095 4.647 4.740 0.004 0.000 0.248 75 N C 0.583 176.072 175.510 -0.036 0.000 1.242 75 N CA 0.352 53.385 53.050 -0.028 0.000 0.848 75 N CB 0.679 39.150 38.487 -0.027 0.000 1.084 75 N HN 0.000 nan 8.380 nan 0.000 0.457 76 K N 1.475 121.857 120.400 -0.030 0.000 2.262 76 K HA 0.018 4.340 4.320 0.004 0.000 0.200 76 K C -0.035 176.545 176.600 -0.033 0.000 1.049 76 K CA 0.626 56.894 56.287 -0.030 0.000 0.979 76 K CB 0.047 32.534 32.500 -0.022 0.000 0.773 76 K HN 0.564 nan 8.250 nan 0.000 0.474 77 E N 0.805 120.984 120.200 -0.035 0.000 2.422 77 E HA 0.004 4.356 4.350 0.004 0.000 0.260 77 E C 0.678 177.248 176.600 -0.050 0.000 1.108 77 E CA 0.202 56.577 56.400 -0.043 0.000 0.943 77 E CB 0.431 30.102 29.700 -0.048 0.000 0.961 77 E HN -0.044 nan 8.360 nan 0.000 0.443 78 K N 0.386 120.752 120.400 -0.056 0.000 2.057 78 K HA -0.180 4.142 4.320 0.004 0.000 0.207 78 K C 0.326 176.886 176.600 -0.067 0.000 1.049 78 K CA 1.391 57.642 56.287 -0.059 0.000 0.931 78 K CB -0.097 32.363 32.500 -0.066 0.000 0.714 78 K HN 0.539 nan 8.250 nan 0.000 0.440 79 Q N -2.165 117.587 119.800 -0.080 0.000 2.456 79 Q HA 0.272 4.614 4.340 0.004 0.000 0.284 79 Q C -0.160 175.790 176.000 -0.084 0.000 1.061 79 Q CA -0.752 55.001 55.803 -0.084 0.000 0.799 79 Q CB 1.312 29.988 28.738 -0.105 0.000 1.445 79 Q HN -0.037 nan 8.270 nan 0.000 0.411 80 C N -0.133 119.125 119.300 -0.070 0.000 2.697 80 C HA 0.346 4.809 4.460 0.004 0.000 0.267 80 C C 0.842 175.788 174.990 -0.075 0.000 1.278 80 C CA 0.035 59.017 59.018 -0.061 0.000 1.708 80 C CB -0.635 27.085 27.740 -0.033 0.000 1.860 80 C HN 0.729 nan 8.230 nan 0.000 0.589 81 S N 1.608 117.242 115.700 -0.111 0.000 2.422 81 S HA 0.187 4.659 4.470 0.004 0.000 0.283 81 S C 1.265 175.767 174.600 -0.163 0.000 1.163 81 S CA -0.007 58.114 58.200 -0.132 0.000 1.054 81 S CB 0.437 63.534 63.200 -0.172 0.000 0.967 81 S HN 0.656 nan 8.310 nan 0.000 0.499 82 S N 3.573 119.208 115.700 -0.109 0.000 2.528 82 S HA 0.245 4.717 4.470 0.004 0.000 0.219 82 S C 0.226 174.776 174.600 -0.084 0.000 0.985 82 S CA -0.199 57.947 58.200 -0.090 0.000 0.914 82 S CB -0.072 63.103 63.200 -0.042 0.000 0.776 82 S HN 0.781 nan 8.310 nan 0.000 0.526 83 E N -0.097 120.049 120.200 -0.090 0.000 2.266 83 E HA 0.383 4.735 4.350 0.004 0.000 0.268 83 E C -1.441 175.130 176.600 -0.048 0.000 0.879 83 E CA -0.923 55.467 56.400 -0.017 0.000 0.762 83 E CB 1.087 30.810 29.700 0.038 0.000 1.199 83 E HN 0.348 nan 8.360 nan 0.000 0.422 84 W N 0.894 122.202 121.300 0.013 0.000 2.086 84 W HA 0.009 4.671 4.660 0.004 0.000 0.355 84 W C 1.878 178.404 176.519 0.011 0.000 1.313 84 W CA 0.033 57.386 57.345 0.013 0.000 1.358 84 W CB 0.533 30.004 29.460 0.018 0.000 1.166 84 W HN 0.593 nan 8.180 nan 0.000 0.630 85 S N -0.396 115.475 115.700 0.284 0.000 2.469 85 S HA -0.236 4.236 4.470 0.004 0.000 0.238 85 S C 0.994 175.675 174.600 0.135 0.000 0.998 85 S CA 1.487 59.782 58.200 0.158 0.000 0.957 85 S CB -0.473 62.806 63.200 0.131 0.000 0.764 85 S HN 0.610 nan 8.310 nan 0.000 0.514 86 D N -0.000 120.499 120.400 0.165 0.000 2.328 86 D HA 0.268 4.910 4.640 0.004 0.000 0.221 86 D C 1.391 177.748 176.300 0.096 0.000 1.072 86 D CA 0.500 54.558 54.000 0.096 0.000 0.850 86 D CB -0.440 40.389 40.800 0.048 0.000 0.922 86 D HN 0.529 nan 8.370 nan 0.000 0.516 87 G N -0.207 108.670 108.800 0.129 0.000 2.217 87 G HA2 -0.285 3.678 3.960 0.004 0.000 0.246 87 G HA3 -0.285 3.678 3.960 0.004 0.000 0.246 87 G C 0.442 175.421 174.900 0.132 0.000 0.990 87 G CA 0.215 45.378 45.100 0.106 0.000 0.627 87 G HN 0.429 nan 8.290 nan 0.000 0.522 88 S N 0.910 116.719 115.700 0.183 0.000 2.568 88 S HA 0.501 4.973 4.470 0.004 0.000 0.282 88 S C 0.796 175.586 174.600 0.317 0.000 1.338 88 S CA 0.355 58.682 58.200 0.212 0.000 1.045 88 S CB 1.293 64.586 63.200 0.155 0.000 0.873 88 S HN 0.572 nan 8.310 nan 0.000 0.516 89 S N 1.529 117.368 115.700 0.233 0.000 2.584 89 S HA 0.257 4.730 4.470 0.004 0.000 0.273 89 S C -0.046 174.723 174.600 0.282 0.000 1.311 89 S CA -0.746 57.567 58.200 0.189 0.000 1.034 89 S CB 0.720 63.989 63.200 0.115 0.000 0.939 89 S HN 0.471 nan 8.310 nan 0.000 0.513 90 V N 3.057 123.051 119.914 0.133 0.000 2.432 90 V HA 0.321 4.443 4.120 0.004 0.000 0.271 90 V C 0.815 176.981 176.094 0.119 0.000 1.046 90 V CA 0.229 62.587 62.300 0.098 0.000 0.945 90 V CB 1.146 32.839 31.823 -0.215 0.000 0.992 90 V HN 1.014 nan 8.190 nan 0.000 0.471 91 S N 3.995 119.821 115.700 0.210 0.000 3.730 91 S HA 0.155 4.627 4.470 0.004 0.000 0.218 91 S C 0.200 174.908 174.600 0.180 0.000 1.053 91 S CA -0.146 58.149 58.200 0.158 0.000 0.878 91 S CB -0.094 63.206 63.200 0.166 0.000 1.064 91 S HN 0.615 nan 8.310 nan 0.000 0.583 92 Y N 4.149 124.533 120.300 0.140 0.000 2.526 92 Y HA 0.418 4.970 4.550 0.004 0.000 0.330 92 Y C -0.389 175.604 175.900 0.155 0.000 1.156 92 Y CA 0.287 58.462 58.100 0.126 0.000 1.419 92 Y CB 0.252 38.785 38.460 0.122 0.000 1.250 92 Y HN 0.504 nan 8.280 nan 0.000 0.540 93 E N 3.233 123.079 120.200 -0.590 0.000 2.375 93 E HA 0.294 4.646 4.350 0.004 0.000 0.280 93 E C -1.943 174.363 176.600 -0.490 0.000 0.972 93 E CA -0.855 55.259 56.400 -0.477 0.000 0.782 93 E CB 0.990 30.561 29.700 -0.215 0.000 1.229 93 E HN 0.598 nan 8.360 nan 0.000 0.439 94 N N 2.128 120.624 118.700 -0.341 0.000 2.664 94 N HA 0.224 4.967 4.740 0.004 0.000 0.287 94 N C -1.212 174.229 175.510 -0.116 0.000 1.869 94 N CA -0.306 52.624 53.050 -0.199 0.000 0.832 94 N CB 0.923 39.317 38.487 -0.156 0.000 1.293 94 N HN 0.312 nan 8.380 nan 0.000 0.498 95 V N 1.626 121.472 119.914 -0.113 0.000 2.555 95 V HA 0.131 4.253 4.120 0.004 0.000 0.286 95 V C 0.820 176.870 176.094 -0.073 0.000 1.044 95 V CA -0.371 61.876 62.300 -0.089 0.000 1.026 95 V CB 1.478 33.245 31.823 -0.095 0.000 0.981 95 V HN 0.050 nan 8.190 nan 0.000 0.480 96 V N 5.511 125.382 119.914 -0.071 0.000 2.479 96 V HA 0.038 4.160 4.120 0.004 0.000 0.281 96 V C 1.423 177.460 176.094 -0.096 0.000 1.031 96 V CA 0.219 62.473 62.300 -0.077 0.000 1.038 96 V CB 0.493 32.267 31.823 -0.081 0.000 0.981 96 V HN 1.006 nan 8.190 nan 0.000 0.478 97 E N 4.469 124.620 120.200 -0.083 0.000 2.118 97 E HA -0.270 4.083 4.350 0.004 0.000 0.195 97 E C 2.052 178.531 176.600 -0.203 0.000 0.992 97 E CA 1.602 57.962 56.400 -0.067 0.000 0.804 97 E CB -0.073 29.628 29.700 0.001 0.000 0.741 97 E HN 0.771 nan 8.360 nan 0.000 0.458 98 R N 0.929 121.193 120.500 -0.392 0.000 2.280 98 R HA -0.032 4.311 4.340 0.004 0.000 0.207 98 R C 1.858 177.791 176.300 -0.611 0.000 1.043 98 R CA 1.583 57.135 56.100 -0.913 0.000 1.006 98 R CB -0.529 29.362 30.300 -0.680 0.000 0.885 98 R HN 0.095 nan 8.270 nan 0.000 0.467 99 T N -2.367 112.012 114.554 -0.291 0.000 3.107 99 T HA 0.218 4.570 4.350 0.004 0.000 0.249 99 T C 0.568 175.206 174.700 -0.104 0.000 1.096 99 T CA -0.412 61.586 62.100 -0.170 0.000 1.012 99 T CB 0.222 69.020 68.868 -0.116 0.000 0.977 99 T HN -0.018 nan 8.240 nan 0.000 0.527 100 V N 2.350 122.219 119.914 -0.074 0.000 2.470 100 V HA 0.300 4.423 4.120 0.004 0.000 0.276 100 V C 0.047 176.170 176.094 0.049 0.000 1.040 100 V CA -0.297 61.997 62.300 -0.010 0.000 1.008 100 V CB 0.539 32.373 31.823 0.019 0.000 0.990 100 V HN 0.410 nan 8.190 nan 0.000 0.477 101 K N 4.935 125.318 120.400 -0.028 0.000 2.540 101 K HA 0.399 4.722 4.320 0.004 0.000 0.218 101 K C 0.163 176.657 176.600 -0.177 0.000 1.017 101 K CA -0.308 55.937 56.287 -0.070 0.000 1.029 101 K CB 1.206 33.642 32.500 -0.107 0.000 1.348 101 K HN 0.493 nan 8.250 nan 0.000 0.508 102 K N 0.256 120.539 120.400 -0.195 0.000 2.358 102 K HA 0.167 4.489 4.320 0.004 0.000 0.200 102 K C -0.084 176.283 176.600 -0.389 0.000 1.030 102 K CA -0.008 56.129 56.287 -0.251 0.000 1.097 102 K CB 0.577 32.945 32.500 -0.219 0.000 0.862 102 K HN 0.381 nan 8.250 nan 0.000 0.534 103 c N 1.335 119.656 118.600 -0.465 0.000 2.351 103 c HA 0.496 5.068 4.570 0.004 0.000 0.326 103 c C -0.223 173.777 174.090 -0.150 0.000 1.272 103 c CA -1.117 54.843 56.329 -0.616 0.000 1.650 103 c CB -0.464 41.399 42.510 -1.079 0.000 2.257 103 c HN 0.142 nan 8.230 nan 0.000 0.505 104 F N 2.020 121.968 119.950 -0.004 0.000 2.379 104 F HA 0.655 5.185 4.527 0.005 0.000 0.332 104 F C 0.687 176.746 175.800 0.432 0.000 1.096 104 F CA 0.001 58.115 58.000 0.191 0.000 1.105 104 F CB 0.935 39.960 39.000 0.041 0.000 1.189 104 F HN 0.712 nan 8.300 nan 0.000 0.515 105 A N 2.448 125.557 122.820 0.483 0.000 2.566 105 A HA 0.773 5.096 4.320 0.004 0.000 0.292 105 A C -1.466 176.365 177.584 0.413 0.000 1.112 105 A CA -0.811 51.475 52.037 0.415 0.000 0.707 105 A CB 1.171 20.253 19.000 0.137 0.000 1.302 105 A HN 0.691 nan 8.150 nan 0.000 0.409 106 L N 1.097 122.585 121.223 0.442 0.000 2.349 106 L HA 0.407 4.749 4.340 0.004 0.000 0.275 106 L C 0.549 177.771 176.870 0.586 0.000 1.115 106 L CA -0.131 55.037 54.840 0.548 0.000 0.820 106 L CB 1.161 43.555 42.059 0.558 0.000 1.135 106 L HN 0.851 nan 8.230 nan 0.000 0.445 107 E N 2.566 123.000 120.200 0.390 0.000 2.191 107 E HA 0.099 4.452 4.350 0.004 0.000 0.278 107 E C 0.428 176.745 176.600 -0.471 0.000 0.972 107 E CA -0.518 55.970 56.400 0.147 0.000 0.804 107 E CB 1.662 31.464 29.700 0.170 0.000 1.110 107 E HN 0.468 nan 8.360 nan 0.000 0.394 108 K N 2.807 122.697 120.400 -0.850 0.000 2.044 108 K HA -0.149 4.174 4.320 0.004 0.000 0.210 108 K C -0.294 175.854 176.600 -0.753 0.000 1.049 108 K CA 1.487 56.923 56.287 -1.418 0.000 0.927 108 K CB -0.026 32.039 32.500 -0.725 0.000 0.713 108 K HN 0.532 nan 8.250 nan 0.000 0.443 109 D N 0.856 121.016 120.400 -0.400 0.000 2.488 109 D HA -0.055 4.587 4.640 0.004 0.000 0.238 109 D C 0.702 176.886 176.300 -0.193 0.000 1.138 109 D CA 0.529 54.389 54.000 -0.234 0.000 0.873 109 D CB 0.747 41.464 40.800 -0.137 0.000 1.183 109 D HN 0.107 nan 8.370 nan 0.000 0.458 110 L N 1.972 123.108 121.223 -0.144 0.000 4.950 110 L HA -0.246 4.097 4.340 0.004 0.000 0.413 110 L C 0.962 177.777 176.870 -0.091 0.000 1.020 110 L CA 1.510 56.293 54.840 -0.096 0.000 1.239 110 L CB -1.684 40.336 42.059 -0.066 0.000 2.004 110 L HN 0.947 nan 8.230 nan 0.000 0.658 111 G N -0.867 107.840 108.800 -0.154 0.000 2.164 111 G HA2 -0.262 3.701 3.960 0.004 0.000 0.212 111 G HA3 -0.262 3.701 3.960 0.004 0.000 0.212 111 G C 0.406 175.337 174.900 0.052 0.000 1.031 111 G CA -0.144 44.908 45.100 -0.080 0.000 0.730 111 G HN 0.607 nan 8.290 nan 0.000 0.501 112 F N -2.904 117.049 119.950 0.005 0.000 3.074 112 F HA -0.209 4.320 4.527 0.003 0.000 0.287 112 F C 1.704 177.559 175.800 0.091 0.000 0.932 112 F CA 1.634 59.663 58.000 0.048 0.000 0.995 112 F CB -1.584 37.410 39.000 -0.011 0.000 0.966 112 F HN 0.807 nan 8.300 nan 0.000 0.721 113 V N -0.895 119.139 119.914 0.200 0.000 3.562 113 V HA 0.342 4.464 4.120 0.004 0.000 0.270 113 V C 0.685 176.855 176.094 0.127 0.000 1.418 113 V CA 0.281 62.682 62.300 0.168 0.000 1.033 113 V CB 0.460 32.324 31.823 0.068 0.000 0.820 113 V HN 0.059 nan 8.190 nan 0.000 0.441 114 L N 1.593 122.885 121.223 0.115 0.000 2.334 114 L HA 0.529 4.872 4.340 0.004 0.000 0.275 114 L C -0.400 176.663 176.870 0.322 0.000 1.036 114 L CA -0.266 54.595 54.840 0.034 0.000 0.807 114 L CB 1.232 43.293 42.059 0.004 0.000 1.231 114 L HN 0.290 nan 8.230 nan 0.000 0.438 115 W N 3.458 124.867 121.300 0.182 0.000 2.497 115 W HA 0.687 5.349 4.660 0.004 0.000 0.359 115 W C -0.075 176.602 176.519 0.264 0.000 1.131 115 W CA -1.018 56.491 57.345 0.272 0.000 1.280 115 W CB 1.154 30.820 29.460 0.344 0.000 1.319 115 W HN 0.260 nan 8.180 nan 0.000 0.626 116 I N 2.724 123.600 120.570 0.511 0.000 2.722 116 I HA 0.229 4.402 4.170 0.004 0.000 0.292 116 I C -0.958 175.103 176.117 -0.093 0.000 1.267 116 I CA -0.757 60.662 61.300 0.199 0.000 1.036 116 I CB 1.664 39.726 38.000 0.102 0.000 1.281 116 I HN 0.432 nan 8.210 nan 0.000 0.423 117 N N 8.104 126.535 118.700 -0.447 0.000 2.479 117 N HA 0.548 5.291 4.740 0.004 0.000 0.285 117 N C -1.474 173.813 175.510 -0.372 0.000 1.075 117 N CA -0.391 52.167 53.050 -0.820 0.000 0.967 117 N CB 2.116 39.866 38.487 -1.228 0.000 1.137 117 N HN 0.577 nan 8.380 nan 0.000 0.472 118 L N 0.247 121.333 121.223 -0.228 0.000 2.303 118 L HA 0.359 4.702 4.340 0.004 0.000 0.256 118 L C -0.601 176.313 176.870 0.073 0.000 1.034 118 L CA -1.405 53.386 54.840 -0.082 0.000 0.832 118 L CB 1.045 43.021 42.059 -0.138 0.000 1.403 118 L HN 0.429 nan 8.230 nan 0.000 0.419 119 Y N 0.296 120.590 120.300 -0.010 0.000 2.677 119 Y HA -0.032 4.520 4.550 0.003 0.000 0.335 119 Y C 1.026 176.991 175.900 0.110 0.000 1.162 119 Y CA -0.787 57.318 58.100 0.010 0.000 1.483 119 Y CB 0.651 39.119 38.460 0.014 0.000 1.209 119 Y HN 0.598 nan 8.280 nan 0.000 0.528 120 c N 4.190 122.637 118.600 -0.254 0.000 2.409 120 c HA -0.158 4.415 4.570 0.004 0.000 0.284 120 c C 2.490 176.361 174.090 -0.365 0.000 1.354 120 c CA 1.356 57.473 56.329 -0.355 0.000 1.787 120 c CB -1.959 40.313 42.510 -0.395 0.000 1.900 120 c HN 0.960 nan 8.230 nan 0.000 0.520 121 A N -0.680 121.667 122.820 -0.787 0.000 2.208 121 A HA 0.019 4.341 4.320 0.004 0.000 0.209 121 A C 1.090 178.594 177.584 -0.134 0.000 1.161 121 A CA 0.289 52.015 52.037 -0.518 0.000 0.782 121 A CB -0.278 18.289 19.000 -0.721 0.000 0.816 121 A HN 0.731 nan 8.150 nan 0.000 0.477 122 Q N 0.424 120.253 119.800 0.048 0.000 2.421 122 Q HA 0.176 4.519 4.340 0.004 0.000 0.255 122 Q C -0.625 175.586 176.000 0.352 0.000 1.013 122 Q CA 0.503 56.453 55.803 0.244 0.000 0.895 122 Q CB 0.493 29.387 28.738 0.260 0.000 1.271 122 Q HN 0.319 nan 8.270 nan 0.000 0.460 123 K N 2.916 123.454 120.400 0.230 0.000 2.293 123 K HA 0.396 4.719 4.320 0.004 0.000 0.267 123 K C -0.794 175.890 176.600 0.141 0.000 1.010 123 K CA -0.507 55.920 56.287 0.233 0.000 0.875 123 K CB 0.921 33.506 32.500 0.141 0.000 1.106 123 K HN 0.474 nan 8.250 nan 0.000 0.450 124 N N 2.622 121.398 118.700 0.126 0.000 2.455 124 N HA 0.442 5.184 4.740 0.004 0.000 0.278 124 N C -2.834 172.745 175.510 0.115 0.000 1.291 124 N CA -1.631 51.377 53.050 -0.070 0.000 0.780 124 N CB 2.110 40.258 38.487 -0.564 0.000 1.520 124 N HN 0.244 nan 8.380 nan 0.000 0.486 125 P HA 0.355 nan 4.420 nan 0.000 0.275 125 P C -1.049 176.372 177.300 0.201 0.000 1.266 125 P CA -0.001 63.107 63.100 0.014 0.000 0.793 125 P CB 0.543 32.185 31.700 -0.097 0.000 1.074 126 F N -3.167 116.721 119.950 -0.103 0.000 2.789 126 F HA 0.672 5.201 4.527 0.003 0.000 0.319 126 F C -1.665 174.203 175.800 0.114 0.000 1.168 126 F CA -1.467 56.594 58.000 0.101 0.000 0.934 126 F CB 0.477 39.583 39.000 0.176 0.000 1.375 126 F HN -0.026 nan 8.300 nan 0.000 0.480 127 V N 1.052 121.201 119.914 0.392 0.000 2.540 127 V HA 0.535 4.658 4.120 0.004 0.000 0.302 127 V C -0.646 175.696 176.094 0.413 0.000 1.035 127 V CA -0.680 61.812 62.300 0.321 0.000 0.873 127 V CB 1.362 33.361 31.823 0.294 0.000 0.992 127 V HN 1.062 nan 8.190 nan 0.000 0.428 128 c N 4.103 122.949 118.600 0.410 0.000 2.397 128 c HA 0.734 5.307 4.570 0.004 0.000 0.343 128 c C 0.065 174.399 174.090 0.407 0.000 1.188 128 c CA -0.850 55.740 56.329 0.436 0.000 1.992 128 c CB 1.352 44.199 42.510 0.562 0.000 2.358 128 c HN 0.936 nan 8.230 nan 0.000 0.518 129 K N 1.323 121.920 120.400 0.327 0.000 2.482 129 K HA 0.636 4.958 4.320 0.004 0.000 0.251 129 K C -0.844 175.825 176.600 0.114 0.000 0.936 129 K CA 0.092 56.451 56.287 0.119 0.000 0.791 129 K CB 1.617 34.111 32.500 -0.011 0.000 1.213 129 K HN 0.957 nan 8.250 nan 0.000 0.428 130 S N 3.057 118.771 115.700 0.022 0.000 2.588 130 S HA 0.655 5.128 4.470 0.004 0.000 0.275 130 S C -2.939 171.592 174.600 -0.114 0.000 1.130 130 S CA -1.345 56.813 58.200 -0.070 0.000 0.855 130 S CB 1.967 65.049 63.200 -0.196 0.000 1.116 130 S HN 0.469 nan 8.310 nan 0.000 0.472 131 P HA 0.342 nan 4.420 nan 0.000 0.272 131 P C -2.565 174.668 177.300 -0.113 0.000 1.240 131 P CA -1.218 61.830 63.100 -0.086 0.000 0.791 131 P CB -0.754 30.907 31.700 -0.066 0.000 0.978 132 P HA 0.120 nan 4.420 nan 0.000 0.270 132 P C -2.135 175.102 177.300 -0.106 0.000 1.227 132 P CA -0.922 62.129 63.100 -0.082 0.000 0.788 132 P CB -1.083 30.589 31.700 -0.046 0.000 0.926 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.030 63.100 -0.117 0.000 0.800 133 P CB 0.000 31.630 31.700 -0.117 0.000 0.726