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 3ci5_1_G DATA FIRST_RESID 0 DATA SEQUENCE HMVVEHPEFL KAGKEPGLQI WRVEKFDLVP VPTNLYGDFF TGDAYVILKT DATA SEQUENCE VQLRNGNLQY DLHYWLGNEC SQDESGAAAI FTVQLDDYLN GRAVQHREVQ DATA SEQUENCE GFESATFLGY FKSGLKYKKG GVASGF 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.332 175.328 0.006 0.000 0.993 0 H CA 0.000 56.051 56.048 0.005 0.000 1.023 0 H CB 0.000 29.763 29.762 0.002 0.000 1.292 1 M N 2.534 122.209 119.600 0.124 0.000 2.383 1 M HA 0.462 4.940 4.480 -0.004 0.000 0.325 1 M C -0.309 176.026 176.300 0.058 0.000 1.092 1 M CA -1.058 54.285 55.300 0.070 0.000 0.961 1 M CB 2.974 35.601 32.600 0.045 0.000 1.672 1 M HN 0.015 nan 8.290 nan 0.000 0.438 2 V N 0.589 120.533 119.914 0.051 0.000 2.919 2 V HA 0.646 4.764 4.120 -0.004 0.000 0.316 2 V C -0.255 175.873 176.094 0.056 0.000 1.077 2 V CA -0.999 61.338 62.300 0.063 0.000 0.977 2 V CB 1.772 33.634 31.823 0.065 0.000 1.039 2 V HN 0.586 nan 8.190 nan 0.000 0.441 3 V N 2.760 122.732 119.914 0.097 0.000 2.450 3 V HA 0.187 4.304 4.120 -0.004 0.000 0.281 3 V C 0.991 177.100 176.094 0.026 0.000 1.019 3 V CA 0.608 62.940 62.300 0.054 0.000 1.062 3 V CB 0.132 32.047 31.823 0.153 0.000 0.979 3 V HN 1.107 nan 8.190 nan 0.000 0.477 4 E N 1.903 122.074 120.200 -0.048 0.000 2.539 4 E HA 0.084 4.431 4.350 -0.004 0.000 0.215 4 E C 0.594 177.142 176.600 -0.086 0.000 0.965 4 E CA -0.306 56.069 56.400 -0.041 0.000 1.019 4 E CB 0.356 30.033 29.700 -0.039 0.000 1.059 4 E HN 0.741 nan 8.360 nan 0.000 0.496 5 H N 2.419 121.332 119.070 -0.261 0.000 3.107 5 H HA -0.009 4.544 4.556 -0.004 0.000 0.301 5 H C -1.807 173.431 175.328 -0.149 0.000 0.981 5 H CA -1.142 54.735 56.048 -0.285 0.000 1.443 5 H CB 1.072 30.478 29.762 -0.593 0.000 1.479 5 H HN -0.058 nan 8.280 nan 0.000 0.564 6 P HA -0.145 nan 4.420 nan 0.000 0.218 6 P C 1.201 178.591 177.300 0.151 0.000 1.148 6 P CA 1.026 64.115 63.100 -0.018 0.000 0.822 6 P CB 0.475 32.124 31.700 -0.084 0.000 0.784 7 E N -1.633 118.778 120.200 0.352 0.000 2.152 7 E HA -0.070 4.277 4.350 -0.004 0.000 0.192 7 E C 1.849 178.554 176.600 0.176 0.000 0.983 7 E CA 0.806 57.402 56.400 0.325 0.000 0.818 7 E CB -0.737 29.105 29.700 0.237 0.000 0.758 7 E HN 0.277 nan 8.360 nan 0.000 0.467 8 F N 1.091 120.902 119.950 -0.231 0.000 2.134 8 F HA -0.091 4.433 4.527 -0.004 0.000 0.299 8 F C 2.317 177.862 175.800 -0.424 0.000 1.097 8 F CA 0.724 58.391 58.000 -0.555 0.000 1.264 8 F CB -0.795 37.695 39.000 -0.850 0.000 1.001 8 F HN -0.030 nan 8.300 nan 0.000 0.479 9 L N -0.439 120.794 121.223 0.016 0.000 2.265 9 L HA -0.215 4.123 4.340 -0.004 0.000 0.215 9 L C 2.032 179.007 176.870 0.174 0.000 1.117 9 L CA 1.326 56.247 54.840 0.135 0.000 0.782 9 L CB -0.656 41.478 42.059 0.124 0.000 0.914 9 L HN 0.133 nan 8.230 nan 0.000 0.441 10 K N 0.256 120.763 120.400 0.178 0.000 2.361 10 K HA 0.183 4.501 4.320 -0.004 0.000 0.196 10 K C 0.896 177.646 176.600 0.250 0.000 1.039 10 K CA 0.144 56.558 56.287 0.212 0.000 1.001 10 K CB 0.214 32.863 32.500 0.248 0.000 0.795 10 K HN 0.173 nan 8.250 nan 0.000 0.495 11 A N 1.124 124.086 122.820 0.236 0.000 2.450 11 A HA 0.427 4.744 4.320 -0.004 0.000 0.255 11 A C 0.985 178.685 177.584 0.194 0.000 1.096 11 A CA 0.540 52.732 52.037 0.259 0.000 0.778 11 A CB -0.291 18.704 19.000 -0.008 0.000 1.031 11 A HN 0.466 nan 8.150 nan 0.000 0.494 12 G N 2.177 111.108 108.800 0.217 0.000 2.221 12 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.265 12 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.265 12 G C 0.698 175.788 174.900 0.318 0.000 1.041 12 G CA 0.802 46.063 45.100 0.269 0.000 0.807 12 G HN 0.835 nan 8.290 nan 0.000 0.502 13 K N -0.158 120.376 120.400 0.223 0.000 2.186 13 K HA 0.113 4.431 4.320 -0.004 0.000 0.202 13 K C 1.190 177.873 176.600 0.138 0.000 1.052 13 K CA 1.406 57.799 56.287 0.176 0.000 0.965 13 K CB 0.206 32.792 32.500 0.143 0.000 0.746 13 K HN 0.845 nan 8.250 nan 0.000 0.457 14 E N 0.580 120.856 120.200 0.126 0.000 2.408 14 E HA 0.316 4.663 4.350 -0.004 0.000 0.275 14 E C -2.953 173.687 176.600 0.067 0.000 0.935 14 E CA -2.513 53.934 56.400 0.078 0.000 0.775 14 E CB 1.700 31.431 29.700 0.051 0.000 1.277 14 E HN -0.270 nan 8.360 nan 0.000 0.455 15 P HA 0.249 nan 4.420 nan 0.000 0.265 15 P C 0.079 177.376 177.300 -0.005 0.000 1.193 15 P CA 0.767 63.870 63.100 0.006 0.000 0.765 15 P CB 0.797 32.488 31.700 -0.015 0.000 0.823 16 G N 1.117 109.902 108.800 -0.024 0.000 2.350 16 G HA2 0.286 4.243 3.960 -0.004 0.000 0.282 16 G HA3 0.286 4.243 3.960 -0.004 0.000 0.282 16 G C -2.455 172.392 174.900 -0.088 0.000 1.314 16 G CA -0.725 44.343 45.100 -0.053 0.000 0.915 16 G HN 0.623 nan 8.290 nan 0.000 0.499 17 L N 0.176 121.344 121.223 -0.091 0.000 2.365 17 L HA 0.824 5.162 4.340 -0.004 0.000 0.273 17 L C -0.228 176.618 176.870 -0.041 0.000 1.000 17 L CA -0.382 54.373 54.840 -0.142 0.000 0.819 17 L CB 1.901 43.827 42.059 -0.221 0.000 1.284 17 L HN 0.697 nan 8.230 nan 0.000 0.418 18 Q N 5.069 124.766 119.800 -0.171 0.000 2.347 18 Q HA 0.692 5.029 4.340 -0.004 0.000 0.271 18 Q C -1.507 174.105 176.000 -0.647 0.000 1.064 18 Q CA -0.498 55.067 55.803 -0.397 0.000 0.800 18 Q CB 3.019 31.438 28.738 -0.531 0.000 1.304 18 Q HN 0.547 nan 8.270 nan 0.000 0.438 19 I N 1.340 121.404 120.570 -0.843 0.000 2.533 19 I HA 0.497 4.664 4.170 -0.004 0.000 0.290 19 I C -0.978 174.873 176.117 -0.443 0.000 1.056 19 I CA -0.724 60.256 61.300 -0.533 0.000 1.057 19 I CB 1.593 39.184 38.000 -0.682 0.000 1.240 19 I HN 0.402 nan 8.210 nan 0.000 0.423 20 W N 4.426 125.825 121.300 0.164 0.000 2.781 20 W HA 0.576 5.233 4.660 -0.004 0.000 0.345 20 W C -0.251 176.381 176.519 0.188 0.000 1.085 20 W CA -0.772 56.658 57.345 0.140 0.000 1.198 20 W CB 2.321 31.805 29.460 0.041 0.000 1.423 20 W HN 0.352 nan 8.180 nan 0.000 0.532 21 R N 0.896 121.564 120.500 0.280 0.000 2.589 21 R HA 0.538 4.875 4.340 -0.004 0.000 0.293 21 R C -1.012 175.293 176.300 0.008 0.000 0.963 21 R CA -0.529 55.540 56.100 -0.052 0.000 0.905 21 R CB 1.821 31.981 30.300 -0.234 0.000 1.144 21 R HN 0.266 nan 8.270 nan 0.000 0.459 22 V N 4.065 123.964 119.914 -0.025 0.000 2.470 22 V HA 0.131 4.248 4.120 -0.004 0.000 0.276 22 V C -0.247 175.829 176.094 -0.030 0.000 1.040 22 V CA 0.363 62.689 62.300 0.044 0.000 1.008 22 V CB 0.977 32.860 31.823 0.100 0.000 0.990 22 V HN 0.797 nan 8.190 nan 0.000 0.477 23 E N 4.679 124.878 120.200 -0.003 0.000 2.279 23 E HA 0.369 4.717 4.350 -0.004 0.000 0.252 23 E C -0.651 175.925 176.600 -0.041 0.000 0.894 23 E CA -0.829 55.547 56.400 -0.039 0.000 0.785 23 E CB 1.268 30.965 29.700 -0.004 0.000 1.237 23 E HN 0.575 nan 8.360 nan 0.000 0.418 24 K N 2.360 122.661 120.400 -0.166 0.000 3.451 24 K HA -0.243 4.075 4.320 -0.004 0.000 0.273 24 K C -0.634 175.945 176.600 -0.035 0.000 0.944 24 K CA 0.637 56.783 56.287 -0.234 0.000 0.734 24 K CB -1.554 30.909 32.500 -0.062 0.000 1.437 24 K HN 0.788 nan 8.250 nan 0.000 0.454 25 F N -3.189 116.790 119.950 0.048 0.000 2.953 25 F HA -0.305 4.219 4.527 -0.004 0.000 0.292 25 F C 0.618 176.578 175.800 0.266 0.000 0.747 25 F CA 1.054 59.108 58.000 0.091 0.000 1.222 25 F CB -0.891 38.118 39.000 0.014 0.000 1.457 25 F HN 0.462 nan 8.300 nan 0.000 0.383 26 D N 0.244 120.853 120.400 0.349 0.000 2.423 26 D HA 0.616 5.253 4.640 -0.004 0.000 0.235 26 D C -1.150 175.167 176.300 0.029 0.000 1.011 26 D CA -0.578 53.582 54.000 0.267 0.000 0.963 26 D CB 1.657 42.571 40.800 0.191 0.000 1.349 26 D HN -0.040 nan 8.370 nan 0.000 0.508 27 L N 2.438 123.472 121.223 -0.314 0.000 2.262 27 L HA 0.491 4.829 4.340 -0.004 0.000 0.288 27 L C -1.266 175.598 176.870 -0.009 0.000 1.035 27 L CA -0.472 54.114 54.840 -0.424 0.000 0.820 27 L CB 1.108 42.522 42.059 -1.075 0.000 1.204 27 L HN 0.194 nan 8.230 nan 0.000 0.424 28 V N 7.390 127.397 119.914 0.156 0.000 2.448 28 V HA 0.517 4.635 4.120 -0.004 0.000 0.295 28 V C -2.103 174.201 176.094 0.350 0.000 1.025 28 V CA -1.621 60.823 62.300 0.241 0.000 0.859 28 V CB 1.708 33.615 31.823 0.141 0.000 0.988 28 V HN 0.654 nan 8.190 nan 0.000 0.431 29 P HA 0.118 nan 4.420 nan 0.000 0.268 29 P C -0.428 176.948 177.300 0.127 0.000 1.205 29 P CA 0.095 63.298 63.100 0.172 0.000 0.771 29 P CB 0.912 32.685 31.700 0.122 0.000 0.858 30 V N 5.719 125.695 119.914 0.103 0.000 2.498 30 V HA 0.169 4.286 4.120 -0.004 0.000 0.279 30 V C -1.845 174.358 176.094 0.181 0.000 1.048 30 V CA -1.638 60.768 62.300 0.176 0.000 0.967 30 V CB 0.381 32.321 31.823 0.195 0.000 0.988 30 V HN 0.541 nan 8.190 nan 0.000 0.473 31 P HA 0.034 nan 4.420 nan 0.000 0.262 31 P C 1.174 178.418 177.300 -0.093 0.000 1.182 31 P CA 0.227 63.329 63.100 0.003 0.000 0.761 31 P CB 0.396 32.096 31.700 -0.000 0.000 0.795 32 T N -0.425 113.936 114.554 -0.323 0.000 2.803 32 T HA -0.221 4.127 4.350 -0.004 0.000 0.269 32 T C 1.251 175.634 174.700 -0.529 0.000 1.052 32 T CA 1.475 63.084 62.100 -0.818 0.000 1.136 32 T CB -0.847 67.619 68.868 -0.670 0.000 0.864 32 T HN 0.463 nan 8.240 nan 0.000 0.467 33 N N 1.081 119.626 118.700 -0.258 0.000 2.571 33 N HA 0.005 4.742 4.740 -0.004 0.000 0.189 33 N C 1.032 176.476 175.510 -0.110 0.000 1.154 33 N CA 0.330 53.281 53.050 -0.165 0.000 0.907 33 N CB -0.415 38.002 38.487 -0.117 0.000 0.977 33 N HN 0.350 nan 8.380 nan 0.000 0.449 34 L N -0.107 121.073 121.223 -0.072 0.000 2.728 34 L HA 0.299 4.637 4.340 -0.004 0.000 0.238 34 L C -0.471 176.364 176.870 -0.058 0.000 1.143 34 L CA -0.462 54.336 54.840 -0.070 0.000 0.937 34 L CB -0.693 41.333 42.059 -0.055 0.000 1.225 34 L HN -0.056 nan 8.230 nan 0.000 0.507 35 Y N 0.703 120.868 120.300 -0.224 0.000 2.632 35 Y HA 0.374 4.922 4.550 -0.004 0.000 0.329 35 Y C 1.681 177.393 175.900 -0.312 0.000 1.174 35 Y CA 0.542 58.495 58.100 -0.245 0.000 1.469 35 Y CB 0.102 38.500 38.460 -0.104 0.000 1.242 35 Y HN 0.285 nan 8.280 nan 0.000 0.540 36 G N 2.555 111.006 108.800 -0.582 0.000 2.195 36 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.224 36 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.224 36 G C -0.337 174.032 174.900 -0.886 0.000 0.990 36 G CA -0.139 44.458 45.100 -0.839 0.000 0.639 36 G HN 0.529 nan 8.290 nan 0.000 0.514 37 D N 0.807 120.699 120.400 -0.848 0.000 2.443 37 D HA 0.563 5.200 4.640 -0.004 0.000 0.221 37 D C -0.350 175.437 176.300 -0.856 0.000 1.097 37 D CA -0.038 53.572 54.000 -0.650 0.000 0.865 37 D CB 0.207 40.733 40.800 -0.458 0.000 1.034 37 D HN 0.173 nan 8.370 nan 0.000 0.511 38 F N 1.423 121.042 119.950 -0.551 0.000 2.415 38 F HA 0.360 4.885 4.527 -0.004 0.000 0.348 38 F C 0.676 176.369 175.800 -0.178 0.000 1.119 38 F CA -0.998 56.599 58.000 -0.672 0.000 1.069 38 F CB 0.892 39.093 39.000 -1.332 0.000 1.124 38 F HN 0.151 nan 8.300 nan 0.000 0.472 39 F N 1.767 121.932 119.950 0.357 0.000 2.504 39 F HA 0.054 4.579 4.527 -0.004 0.000 0.369 39 F C 1.836 177.939 175.800 0.504 0.000 1.082 39 F CA -0.169 58.058 58.000 0.379 0.000 1.216 39 F CB 1.058 40.261 39.000 0.337 0.000 1.108 39 F HN 0.613 nan 8.300 nan 0.000 0.554 40 T N -0.900 113.997 114.554 0.572 0.000 3.072 40 T HA -0.040 4.308 4.350 -0.004 0.000 0.266 40 T C 1.817 176.691 174.700 0.291 0.000 1.127 40 T CA 0.777 63.124 62.100 0.412 0.000 1.107 40 T CB -0.246 68.751 68.868 0.214 0.000 0.910 40 T HN 0.717 nan 8.240 nan 0.000 0.513 41 G N 0.328 109.307 108.800 0.298 0.000 3.088 41 G HA2 0.257 4.214 3.960 -0.004 0.000 0.212 41 G HA3 0.257 4.214 3.960 -0.004 0.000 0.212 41 G C -0.249 174.746 174.900 0.159 0.000 1.173 41 G CA -0.266 44.929 45.100 0.160 0.000 0.779 41 G HN 0.412 nan 8.290 nan 0.000 0.540 42 D N -0.871 119.720 120.400 0.318 0.000 2.533 42 D HA 0.702 5.340 4.640 -0.004 0.000 0.247 42 D C -0.477 176.041 176.300 0.362 0.000 1.056 42 D CA -0.276 53.871 54.000 0.245 0.000 1.054 42 D CB 2.024 42.939 40.800 0.191 0.000 1.400 42 D HN 0.079 nan 8.370 nan 0.000 0.533 43 A N 0.367 123.300 122.820 0.188 0.000 2.401 43 A HA 0.743 5.060 4.320 -0.004 0.000 0.310 43 A C -1.685 176.043 177.584 0.241 0.000 1.075 43 A CA -0.476 51.763 52.037 0.335 0.000 0.746 43 A CB 0.974 20.094 19.000 0.200 0.000 1.277 43 A HN 0.460 nan 8.150 nan 0.000 0.425 44 Y N -0.313 120.280 120.300 0.489 0.000 2.576 44 Y HA 0.592 5.140 4.550 -0.004 0.000 0.346 44 Y C -0.235 175.953 175.900 0.479 0.000 1.018 44 Y CA -0.860 57.529 58.100 0.483 0.000 1.050 44 Y CB 2.462 41.266 38.460 0.573 0.000 1.280 44 Y HN 0.440 nan 8.280 nan 0.000 0.474 45 V N 3.694 123.994 119.914 0.643 0.000 2.487 45 V HA 0.499 4.616 4.120 -0.004 0.000 0.298 45 V C -0.936 175.559 176.094 0.668 0.000 1.028 45 V CA -0.674 61.982 62.300 0.594 0.000 0.860 45 V CB 1.567 33.650 31.823 0.433 0.000 0.991 45 V HN 0.472 nan 8.190 nan 0.000 0.427 46 I N 5.655 126.599 120.570 0.623 0.000 2.436 46 I HA 0.497 4.664 4.170 -0.004 0.000 0.289 46 I C -0.738 175.684 176.117 0.508 0.000 1.010 46 I CA -0.404 61.211 61.300 0.525 0.000 1.098 46 I CB 1.792 40.189 38.000 0.661 0.000 1.266 46 I HN 0.443 nan 8.210 nan 0.000 0.434 47 L N 7.033 128.481 121.223 0.375 0.000 2.298 47 L HA 0.606 4.944 4.340 -0.004 0.000 0.284 47 L C -0.537 176.418 176.870 0.143 0.000 1.013 47 L CA -0.612 54.428 54.840 0.332 0.000 0.824 47 L CB 0.889 43.186 42.059 0.397 0.000 1.221 47 L HN 0.443 nan 8.230 nan 0.000 0.418 48 K N 3.047 123.518 120.400 0.119 0.000 2.240 48 K HA 0.577 4.894 4.320 -0.004 0.000 0.271 48 K C -0.966 175.686 176.600 0.087 0.000 1.018 48 K CA -0.065 56.154 56.287 -0.113 0.000 0.874 48 K CB 1.018 33.236 32.500 -0.470 0.000 1.098 48 K HN 0.678 nan 8.250 nan 0.000 0.458 49 T N 3.716 118.310 114.554 0.066 0.000 2.779 49 T HA 0.475 4.822 4.350 -0.004 0.000 0.280 49 T C -0.988 173.708 174.700 -0.007 0.000 0.987 49 T CA -0.649 61.521 62.100 0.117 0.000 0.966 49 T CB 1.108 70.105 68.868 0.215 0.000 0.933 49 T HN 0.284 nan 8.240 nan 0.000 0.442 50 V N 3.509 123.391 119.914 -0.053 0.000 2.604 50 V HA 0.421 4.539 4.120 -0.004 0.000 0.305 50 V C -0.005 176.042 176.094 -0.079 0.000 1.043 50 V CA -0.999 61.270 62.300 -0.052 0.000 0.888 50 V CB 2.007 33.816 31.823 -0.023 0.000 0.995 50 V HN 0.810 nan 8.190 nan 0.000 0.429 51 Q N 3.102 122.869 119.800 -0.054 0.000 2.288 51 Q HA 0.528 4.866 4.340 -0.004 0.000 0.258 51 Q C -0.965 175.007 176.000 -0.046 0.000 0.957 51 Q CA -0.255 55.515 55.803 -0.054 0.000 0.919 51 Q CB 0.957 29.674 28.738 -0.034 0.000 1.185 51 Q HN 0.627 nan 8.270 nan 0.000 0.408 52 L N 3.284 124.475 121.223 -0.054 0.000 2.454 52 L HA 0.340 4.677 4.340 -0.004 0.000 0.256 52 L C 1.717 178.571 176.870 -0.026 0.000 1.136 52 L CA -0.495 54.322 54.840 -0.039 0.000 0.804 52 L CB 0.673 42.705 42.059 -0.046 0.000 1.181 52 L HN 0.770 nan 8.230 nan 0.000 0.469 53 R N 0.670 121.159 120.500 -0.018 0.000 2.120 53 R HA -0.148 4.190 4.340 -0.004 0.000 0.234 53 R C 1.205 177.498 176.300 -0.012 0.000 1.123 53 R CA 1.705 57.797 56.100 -0.013 0.000 0.975 53 R CB -0.576 29.719 30.300 -0.008 0.000 0.866 53 R HN 0.773 nan 8.270 nan 0.000 0.446 54 N N 0.412 119.104 118.700 -0.014 0.000 2.461 54 N HA 0.020 4.757 4.740 -0.004 0.000 0.188 54 N C 1.054 176.556 175.510 -0.013 0.000 1.134 54 N CA 1.010 54.053 53.050 -0.011 0.000 0.878 54 N CB 0.563 39.045 38.487 -0.009 0.000 0.972 54 N HN 0.540 nan 8.380 nan 0.000 0.456 55 G N -0.503 108.286 108.800 -0.019 0.000 2.194 55 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.236 55 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.236 55 G C 0.051 174.935 174.900 -0.027 0.000 0.987 55 G CA 0.048 45.137 45.100 -0.018 0.000 0.635 55 G HN 0.580 nan 8.290 nan 0.000 0.520 56 N N 0.158 118.837 118.700 -0.035 0.000 2.326 56 N HA 0.504 5.242 4.740 -0.004 0.000 0.239 56 N C 0.364 175.810 175.510 -0.106 0.000 1.301 56 N CA 0.160 53.178 53.050 -0.054 0.000 0.909 56 N CB 0.269 38.728 38.487 -0.046 0.000 1.156 56 N HN 0.360 nan 8.380 nan 0.000 0.462 57 L N 1.090 122.199 121.223 -0.190 0.000 2.329 57 L HA 0.370 4.708 4.340 -0.004 0.000 0.279 57 L C 0.399 176.924 176.870 -0.575 0.000 1.014 57 L CA -0.655 53.968 54.840 -0.361 0.000 0.814 57 L CB 1.789 43.597 42.059 -0.418 0.000 1.257 57 L HN 0.473 nan 8.230 nan 0.000 0.424 58 Q N 2.545 122.075 119.800 -0.449 0.000 2.256 58 Q HA 0.421 4.759 4.340 -0.004 0.000 0.257 58 Q C -1.923 173.879 176.000 -0.329 0.000 0.936 58 Q CA -0.512 55.100 55.803 -0.318 0.000 0.903 58 Q CB 1.405 30.081 28.738 -0.104 0.000 1.263 58 Q HN 0.549 nan 8.270 nan 0.000 0.440 59 Y N 1.807 122.157 120.300 0.082 0.000 2.376 59 Y HA 0.394 4.942 4.550 -0.004 0.000 0.340 59 Y C -0.515 175.473 175.900 0.147 0.000 0.965 59 Y CA -1.015 57.148 58.100 0.105 0.000 1.078 59 Y CB 2.111 40.626 38.460 0.092 0.000 1.193 59 Y HN 0.553 nan 8.280 nan 0.000 0.452 60 D N 4.360 124.984 120.400 0.374 0.000 2.593 60 D HA 0.370 5.007 4.640 -0.004 0.000 0.251 60 D C -1.130 175.402 176.300 0.387 0.000 1.140 60 D CA -0.362 53.866 54.000 0.380 0.000 0.855 60 D CB 2.603 43.697 40.800 0.491 0.000 1.267 60 D HN 0.415 nan 8.370 nan 0.000 0.532 61 L N 3.409 124.799 121.223 0.279 0.000 2.287 61 L HA 0.309 4.647 4.340 -0.004 0.000 0.287 61 L C -0.229 176.809 176.870 0.280 0.000 1.022 61 L CA -0.548 54.476 54.840 0.307 0.000 0.814 61 L CB 1.145 43.326 42.059 0.203 0.000 1.217 61 L HN 0.284 nan 8.230 nan 0.000 0.420 62 H N 3.847 123.203 119.070 0.476 0.000 2.489 62 H HA 0.290 4.843 4.556 -0.004 0.000 0.343 62 H C -1.281 174.293 175.328 0.410 0.000 1.086 62 H CA -0.587 55.698 56.048 0.395 0.000 1.198 62 H CB 1.776 31.759 29.762 0.368 0.000 1.490 62 H HN 0.495 nan 8.280 nan 0.000 0.504 63 Y N 0.268 120.731 120.300 0.271 0.000 2.331 63 Y HA 0.299 4.847 4.550 -0.004 0.000 0.338 63 Y C -0.801 175.206 175.900 0.178 0.000 0.976 63 Y CA -1.379 56.871 58.100 0.251 0.000 1.137 63 Y CB 0.877 39.448 38.460 0.184 0.000 1.172 63 Y HN 0.531 nan 8.280 nan 0.000 0.478 64 W N 7.051 128.400 121.300 0.081 0.000 2.391 64 W HA 0.679 5.337 4.660 -0.004 0.000 0.311 64 W C -1.872 174.673 176.519 0.044 0.000 1.087 64 W CA -1.148 56.113 57.345 -0.140 0.000 1.209 64 W CB 1.174 30.433 29.460 -0.335 0.000 1.273 64 W HN 0.583 nan 8.180 nan 0.000 0.482 65 L N 7.493 128.347 121.223 -0.615 0.000 2.316 65 L HA 0.508 4.845 4.340 -0.004 0.000 0.280 65 L C 0.903 177.191 176.870 -0.970 0.000 1.006 65 L CA -1.022 53.533 54.840 -0.474 0.000 0.836 65 L CB 0.959 42.850 42.059 -0.280 0.000 1.221 65 L HN 0.637 nan 8.230 nan 0.000 0.418 66 G N 0.911 109.328 108.800 -0.638 0.000 2.527 66 G HA2 -0.049 3.908 3.960 -0.004 0.000 0.248 66 G HA3 -0.049 3.908 3.960 -0.004 0.000 0.248 66 G C 0.714 175.446 174.900 -0.280 0.000 1.231 66 G CA -0.250 44.546 45.100 -0.507 0.000 0.838 66 G HN 0.770 nan 8.290 nan 0.000 0.570 67 N N 0.304 118.867 118.700 -0.228 0.000 2.205 67 N HA -0.130 4.608 4.740 -0.004 0.000 0.186 67 N C 1.634 177.109 175.510 -0.058 0.000 1.015 67 N CA 1.702 54.675 53.050 -0.129 0.000 0.862 67 N CB 0.126 38.560 38.487 -0.088 0.000 0.986 67 N HN 0.596 nan 8.380 nan 0.000 0.429 68 E N -0.721 119.469 120.200 -0.017 0.000 2.501 68 E HA 0.160 4.508 4.350 -0.004 0.000 0.200 68 E C -0.071 176.538 176.600 0.015 0.000 1.016 68 E CA -0.293 56.113 56.400 0.011 0.000 0.921 68 E CB 0.017 29.739 29.700 0.037 0.000 1.034 68 E HN 0.470 nan 8.360 nan 0.000 0.468 69 C N 0.678 119.982 119.300 0.007 0.000 2.689 69 C HA 0.558 5.016 4.460 -0.004 0.000 0.409 69 C C 1.154 176.139 174.990 -0.008 0.000 1.293 69 C CA -1.145 57.880 59.018 0.012 0.000 2.136 69 C CB 0.342 28.100 27.740 0.029 0.000 2.719 69 C HN 0.344 nan 8.230 nan 0.000 0.644 70 S N 1.536 117.220 115.700 -0.026 0.000 2.669 70 S HA 0.208 4.675 4.470 -0.004 0.000 0.270 70 S C 0.793 175.373 174.600 -0.033 0.000 1.225 70 S CA -0.058 58.129 58.200 -0.021 0.000 0.991 70 S CB 0.928 64.105 63.200 -0.039 0.000 0.987 70 S HN 0.980 nan 8.310 nan 0.000 0.552 71 Q N 0.727 120.544 119.800 0.028 0.000 2.124 71 Q HA -0.203 4.135 4.340 -0.004 0.000 0.202 71 Q C 1.588 177.548 176.000 -0.066 0.000 0.977 71 Q CA 2.011 57.847 55.803 0.054 0.000 0.850 71 Q CB -0.370 28.490 28.738 0.204 0.000 0.901 71 Q HN 0.921 nan 8.270 nan 0.000 0.429 72 D N -0.277 119.908 120.400 -0.359 0.000 2.178 72 D HA -0.227 4.411 4.640 -0.004 0.000 0.201 72 D C 1.198 177.290 176.300 -0.347 0.000 0.980 72 D CA 1.307 54.940 54.000 -0.612 0.000 0.842 72 D CB -0.203 39.793 40.800 -1.340 0.000 0.948 72 D HN 0.462 nan 8.370 nan 0.000 0.472 73 E N 0.582 120.624 120.200 -0.264 0.000 2.051 73 E HA -0.106 4.242 4.350 -0.004 0.000 0.189 73 E C 2.476 179.054 176.600 -0.036 0.000 0.979 73 E CA 1.387 57.700 56.400 -0.145 0.000 0.803 73 E CB 0.076 29.713 29.700 -0.106 0.000 0.761 73 E HN 0.404 nan 8.360 nan 0.000 0.451 74 S N 0.332 116.021 115.700 -0.019 0.000 2.383 74 S HA -0.073 4.394 4.470 -0.004 0.000 0.227 74 S C 2.206 176.816 174.600 0.016 0.000 1.026 74 S CA 0.911 59.133 58.200 0.036 0.000 0.981 74 S CB -0.673 62.544 63.200 0.029 0.000 0.818 74 S HN 0.307 nan 8.310 nan 0.000 0.472 75 G N 1.728 110.516 108.800 -0.020 0.000 2.421 75 G HA2 0.059 4.017 3.960 -0.004 0.000 0.216 75 G HA3 0.059 4.017 3.960 -0.004 0.000 0.216 75 G C 1.688 176.529 174.900 -0.098 0.000 1.171 75 G CA 0.849 45.925 45.100 -0.041 0.000 0.775 75 G HN 0.756 nan 8.290 nan 0.000 0.543 76 A N 1.230 123.989 122.820 -0.102 0.000 1.902 76 A HA 0.244 4.562 4.320 -0.004 0.000 0.217 76 A C 2.833 180.344 177.584 -0.121 0.000 1.181 76 A CA 2.308 54.221 52.037 -0.206 0.000 0.623 76 A CB -0.853 18.094 19.000 -0.088 0.000 0.818 76 A HN 0.820 nan 8.150 nan 0.000 0.443 77 A N -0.082 122.773 122.820 0.060 0.000 1.908 77 A HA 0.093 4.410 4.320 -0.004 0.000 0.218 77 A C 2.521 180.051 177.584 -0.089 0.000 1.181 77 A CA 2.346 54.477 52.037 0.156 0.000 0.627 77 A CB -1.063 18.083 19.000 0.244 0.000 0.818 77 A HN 1.082 nan 8.150 nan 0.000 0.445 78 A N -0.123 122.529 122.820 -0.280 0.000 1.877 78 A HA -0.069 4.248 4.320 -0.004 0.000 0.216 78 A C 2.140 179.509 177.584 -0.357 0.000 1.186 78 A CA 1.546 53.217 52.037 -0.610 0.000 0.620 78 A CB -0.622 18.142 19.000 -0.393 0.000 0.822 78 A HN 0.503 nan 8.150 nan 0.000 0.443 79 I N -1.731 118.685 120.570 -0.256 0.000 2.179 79 I HA -0.243 3.924 4.170 -0.004 0.000 0.242 79 I C 2.307 178.336 176.117 -0.146 0.000 1.088 79 I CA 1.381 62.544 61.300 -0.229 0.000 1.357 79 I CB -0.453 37.366 38.000 -0.300 0.000 1.051 79 I HN 0.337 nan 8.210 nan 0.000 0.409 80 F N 0.779 120.687 119.950 -0.070 0.000 2.216 80 F HA -0.230 4.295 4.527 -0.004 0.000 0.300 80 F C 2.695 178.437 175.800 -0.097 0.000 1.085 80 F CA 1.292 59.270 58.000 -0.036 0.000 1.326 80 F CB -0.573 38.396 39.000 -0.051 0.000 1.027 80 F HN 0.027 nan 8.300 nan 0.000 0.497 81 T N -0.256 114.325 114.554 0.044 0.000 2.708 81 T HA -0.160 4.187 4.350 -0.004 0.000 0.266 81 T C 2.137 176.815 174.700 -0.037 0.000 1.037 81 T CA 1.366 63.450 62.100 -0.027 0.000 1.146 81 T CB -0.532 68.263 68.868 -0.122 0.000 0.865 81 T HN 0.013 nan 8.240 nan 0.000 0.435 82 V N 1.587 121.467 119.914 -0.057 0.000 2.343 82 V HA -0.232 3.885 4.120 -0.004 0.000 0.247 82 V C 2.618 178.731 176.094 0.032 0.000 1.051 82 V CA 1.712 63.997 62.300 -0.024 0.000 1.036 82 V CB -0.696 31.101 31.823 -0.045 0.000 0.654 82 V HN 0.525 nan 8.190 nan 0.000 0.451 83 Q N -0.609 119.244 119.800 0.089 0.000 2.084 83 Q HA -0.152 4.186 4.340 -0.004 0.000 0.202 83 Q C 2.328 178.456 176.000 0.213 0.000 0.978 83 Q CA 1.496 57.432 55.803 0.222 0.000 0.844 83 Q CB -0.228 28.733 28.738 0.371 0.000 0.898 83 Q HN 0.538 nan 8.270 nan 0.000 0.426 84 L N 0.607 121.782 121.223 -0.080 0.000 2.056 84 L HA -0.209 4.128 4.340 -0.004 0.000 0.207 84 L C 2.234 179.024 176.870 -0.134 0.000 1.078 84 L CA 1.057 55.644 54.840 -0.422 0.000 0.749 84 L CB -0.343 41.347 42.059 -0.615 0.000 0.901 84 L HN 0.240 nan 8.230 nan 0.000 0.433 85 D N 0.106 120.470 120.400 -0.060 0.000 2.104 85 D HA -0.221 4.416 4.640 -0.004 0.000 0.194 85 D C 1.729 178.040 176.300 0.019 0.000 0.994 85 D CA 1.405 55.394 54.000 -0.018 0.000 0.830 85 D CB -0.001 40.802 40.800 0.005 0.000 0.959 85 D HN 0.196 nan 8.370 nan 0.000 0.452 86 D N -0.930 119.504 120.400 0.056 0.000 2.104 86 D HA -0.203 4.435 4.640 -0.004 0.000 0.194 86 D C 1.887 178.247 176.300 0.099 0.000 0.994 86 D CA 0.811 54.858 54.000 0.078 0.000 0.830 86 D CB -0.690 40.172 40.800 0.103 0.000 0.959 86 D HN 0.365 nan 8.370 nan 0.000 0.452 87 Y N 1.052 121.373 120.300 0.036 0.000 2.207 87 Y HA -0.105 4.442 4.550 -0.004 0.000 0.287 87 Y C 1.599 177.493 175.900 -0.011 0.000 1.156 87 Y CA 1.228 59.360 58.100 0.052 0.000 1.182 87 Y CB -0.207 38.322 38.460 0.116 0.000 0.979 87 Y HN -0.073 nan 8.280 nan 0.000 0.521 88 L N 1.311 122.480 121.223 -0.090 0.000 2.715 88 L HA 0.087 4.425 4.340 -0.004 0.000 0.238 88 L C -0.016 176.829 176.870 -0.041 0.000 1.212 88 L CA 0.464 55.211 54.840 -0.157 0.000 1.017 88 L CB -1.138 40.748 42.059 -0.288 0.000 1.269 88 L HN 0.350 nan 8.230 nan 0.000 0.452 89 N N -0.121 118.547 118.700 -0.053 0.000 2.741 89 N HA -0.225 4.513 4.740 -0.004 0.000 0.250 89 N C 1.001 176.527 175.510 0.027 0.000 1.115 89 N CA 0.486 53.531 53.050 -0.009 0.000 0.724 89 N CB -1.190 37.294 38.487 -0.005 0.000 1.090 89 N HN 0.616 nan 8.380 nan 0.000 0.558 90 G N -0.548 108.271 108.800 0.032 0.000 2.153 90 G HA2 -0.404 3.553 3.960 -0.004 0.000 0.252 90 G HA3 -0.404 3.553 3.960 -0.004 0.000 0.252 90 G C 0.757 175.698 174.900 0.069 0.000 0.994 90 G CA 0.668 45.793 45.100 0.042 0.000 0.698 90 G HN 0.580 nan 8.290 nan 0.000 0.521 91 R N -0.086 120.483 120.500 0.115 0.000 2.299 91 R HA 0.449 4.787 4.340 -0.004 0.000 0.197 91 R C 1.399 177.832 176.300 0.221 0.000 0.971 91 R CA 0.742 56.948 56.100 0.178 0.000 1.030 91 R CB 0.343 30.807 30.300 0.274 0.000 0.932 91 R HN 0.574 nan 8.270 nan 0.000 0.477 92 A N 1.052 123.981 122.820 0.181 0.000 2.301 92 A HA 0.448 4.765 4.320 -0.004 0.000 0.312 92 A C -0.081 177.561 177.584 0.097 0.000 1.182 92 A CA -0.545 51.605 52.037 0.188 0.000 0.826 92 A CB 1.069 20.148 19.000 0.132 0.000 1.134 92 A HN -0.023 nan 8.150 nan 0.000 0.501 93 V N 3.327 123.294 119.914 0.088 0.000 2.498 93 V HA 0.166 4.283 4.120 -0.004 0.000 0.279 93 V C 0.311 176.307 176.094 -0.163 0.000 1.048 93 V CA -0.106 62.166 62.300 -0.046 0.000 0.967 93 V CB 0.879 32.677 31.823 -0.042 0.000 0.988 93 V HN 0.965 nan 8.190 nan 0.000 0.473 94 Q N 4.162 123.831 119.800 -0.219 0.000 2.241 94 Q HA 0.498 4.836 4.340 -0.004 0.000 0.254 94 Q C -0.953 174.842 176.000 -0.342 0.000 0.917 94 Q CA -0.477 55.254 55.803 -0.120 0.000 0.919 94 Q CB 1.517 30.281 28.738 0.043 0.000 1.237 94 Q HN 0.718 nan 8.270 nan 0.000 0.434 95 H N 1.527 120.578 119.070 -0.032 0.000 2.782 95 H HA 0.278 4.831 4.556 -0.004 0.000 0.347 95 H C -0.954 174.171 175.328 -0.339 0.000 1.038 95 H CA -0.621 55.339 56.048 -0.146 0.000 1.255 95 H CB 1.799 31.408 29.762 -0.254 0.000 1.623 95 H HN 0.452 nan 8.280 nan 0.000 0.525 96 R N 2.518 122.786 120.500 -0.386 0.000 2.234 96 R HA 0.128 4.466 4.340 -0.004 0.000 0.324 96 R C -0.745 175.270 176.300 -0.474 0.000 1.054 96 R CA -0.371 55.187 56.100 -0.905 0.000 0.912 96 R CB 0.598 30.551 30.300 -0.579 0.000 1.030 96 R HN 0.555 nan 8.270 nan 0.000 0.455 97 E N 4.435 124.322 120.200 -0.522 0.000 2.145 97 E HA 0.198 4.546 4.350 -0.004 0.000 0.262 97 E C -0.958 175.334 176.600 -0.514 0.000 0.883 97 E CA -0.670 55.485 56.400 -0.408 0.000 0.748 97 E CB 2.166 31.532 29.700 -0.558 0.000 1.140 97 E HN 0.293 nan 8.360 nan 0.000 0.417 98 V N 2.963 122.657 119.914 -0.367 0.000 2.427 98 V HA 0.111 4.229 4.120 -0.004 0.000 0.286 98 V C 0.641 176.504 176.094 -0.385 0.000 1.034 98 V CA -0.711 61.345 62.300 -0.406 0.000 0.893 98 V CB 1.594 33.307 31.823 -0.184 0.000 0.982 98 V HN 0.631 nan 8.190 nan 0.000 0.452 99 Q N 2.998 122.363 119.800 -0.725 0.000 2.398 99 Q HA 0.107 4.445 4.340 -0.004 0.000 0.329 99 Q C 1.225 177.118 176.000 -0.179 0.000 1.079 99 Q CA 1.336 56.840 55.803 -0.498 0.000 1.041 99 Q CB 0.057 28.386 28.738 -0.682 0.000 1.084 99 Q HN 1.238 nan 8.270 nan 0.000 0.386 100 G N 3.611 112.372 108.800 -0.065 0.000 2.199 100 G HA2 -0.285 3.672 3.960 -0.004 0.000 0.254 100 G HA3 -0.285 3.672 3.960 -0.004 0.000 0.254 100 G C 0.075 174.538 174.900 -0.728 0.000 0.982 100 G CA 0.256 45.172 45.100 -0.307 0.000 0.632 100 G HN 0.657 nan 8.290 nan 0.000 0.529 101 F N 1.227 121.178 119.950 0.002 0.000 2.811 101 F HA 0.415 4.940 4.527 -0.004 0.000 0.342 101 F C 0.570 176.360 175.800 -0.017 0.000 1.203 101 F CA -0.705 57.284 58.000 -0.017 0.000 1.173 101 F CB 0.654 39.617 39.000 -0.061 0.000 1.094 101 F HN 0.024 nan 8.300 nan 0.000 0.510 102 E N 0.805 121.078 120.200 0.121 0.000 2.390 102 E HA 0.243 4.591 4.350 -0.004 0.000 0.261 102 E C 0.540 177.209 176.600 0.115 0.000 1.076 102 E CA -0.211 56.254 56.400 0.107 0.000 0.905 102 E CB 0.480 30.323 29.700 0.238 0.000 0.984 102 E HN 0.214 nan 8.360 nan 0.000 0.427 103 S N 1.119 116.878 115.700 0.098 0.000 2.573 103 S HA 0.197 4.665 4.470 -0.004 0.000 0.277 103 S C 1.193 175.830 174.600 0.062 0.000 1.346 103 S CA -0.259 57.990 58.200 0.081 0.000 1.034 103 S CB 1.289 64.534 63.200 0.075 0.000 0.879 103 S HN 0.621 nan 8.310 nan 0.000 0.528 104 A N 2.671 125.507 122.820 0.027 0.000 1.917 104 A HA -0.071 4.246 4.320 -0.004 0.000 0.219 104 A C 2.308 179.842 177.584 -0.085 0.000 1.182 104 A CA 2.239 54.270 52.037 -0.010 0.000 0.633 104 A CB -1.960 17.038 19.000 -0.004 0.000 0.819 104 A HN 0.919 nan 8.150 nan 0.000 0.448 105 T N -0.916 113.572 114.554 -0.109 0.000 2.652 105 T HA -0.176 4.172 4.350 -0.004 0.000 0.267 105 T C 1.624 175.913 174.700 -0.686 0.000 1.039 105 T CA 1.737 63.681 62.100 -0.260 0.000 1.153 105 T CB -0.422 68.361 68.868 -0.142 0.000 0.863 105 T HN 0.484 nan 8.240 nan 0.000 0.428 106 F N 1.543 121.071 119.950 -0.703 0.000 2.102 106 F HA 0.002 4.527 4.527 -0.004 0.000 0.298 106 F C 1.981 177.532 175.800 -0.416 0.000 1.105 106 F CA 1.068 58.547 58.000 -0.869 0.000 1.239 106 F CB -0.502 38.272 39.000 -0.377 0.000 0.991 106 F HN 0.047 nan 8.300 nan 0.000 0.474 107 L N -0.193 120.985 121.223 -0.076 0.000 2.079 107 L HA -0.166 4.171 4.340 -0.004 0.000 0.210 107 L C 2.705 179.542 176.870 -0.055 0.000 1.081 107 L CA 1.293 56.142 54.840 0.015 0.000 0.752 107 L CB -1.551 40.535 42.059 0.047 0.000 0.896 107 L HN 0.326 nan 8.230 nan 0.000 0.433 108 G N -1.259 107.422 108.800 -0.199 0.000 2.498 108 G HA2 -0.254 3.703 3.960 -0.004 0.000 0.219 108 G HA3 -0.254 3.703 3.960 -0.004 0.000 0.219 108 G C 1.157 175.956 174.900 -0.167 0.000 1.119 108 G CA 0.208 45.210 45.100 -0.164 0.000 0.766 108 G HN 0.287 nan 8.290 nan 0.000 0.552 109 Y N -0.168 119.876 120.300 -0.428 0.000 2.421 109 Y HA 0.202 4.749 4.550 -0.004 0.000 0.292 109 Y C 0.465 175.833 175.900 -0.886 0.000 1.136 109 Y CA -0.905 56.728 58.100 -0.779 0.000 1.255 109 Y CB -0.428 37.277 38.460 -1.258 0.000 0.991 109 Y HN 0.129 nan 8.280 nan 0.000 0.552 110 F N 0.052 119.952 119.950 -0.082 0.000 2.325 110 F HA 0.351 4.876 4.527 -0.004 0.000 0.369 110 F C 1.126 176.877 175.800 -0.081 0.000 1.095 110 F CA -1.155 56.787 58.000 -0.098 0.000 1.082 110 F CB 1.000 39.912 39.000 -0.146 0.000 1.289 110 F HN -0.264 nan 8.300 nan 0.000 0.462 111 K N 0.701 121.119 120.400 0.029 0.000 2.074 111 K HA -0.162 4.155 4.320 -0.004 0.000 0.209 111 K C 1.806 178.410 176.600 0.008 0.000 1.048 111 K CA 1.886 58.174 56.287 0.001 0.000 0.926 111 K CB -0.075 32.414 32.500 -0.018 0.000 0.713 111 K HN 0.611 nan 8.250 nan 0.000 0.444 112 S N -0.488 115.221 115.700 0.015 0.000 2.575 112 S HA 0.233 4.701 4.470 -0.004 0.000 0.215 112 S C 0.558 175.146 174.600 -0.020 0.000 0.966 112 S CA -0.109 58.086 58.200 -0.009 0.000 0.911 112 S CB 0.421 63.607 63.200 -0.022 0.000 0.780 112 S HN 0.419 nan 8.310 nan 0.000 0.514 113 G N 1.488 110.293 108.800 0.008 0.000 2.907 113 G HA2 0.091 4.048 3.960 -0.004 0.000 0.686 113 G HA3 0.091 4.048 3.960 -0.004 0.000 0.686 113 G C -0.669 174.169 174.900 -0.104 0.000 1.115 113 G CA -0.660 44.419 45.100 -0.035 0.000 0.760 113 G HN 0.971 nan 8.290 nan 0.000 0.620 114 L N -0.506 120.599 121.223 -0.197 0.000 2.464 114 L HA 0.938 5.276 4.340 -0.004 0.000 0.264 114 L C 0.306 176.955 176.870 -0.368 0.000 1.199 114 L CA -0.711 53.891 54.840 -0.396 0.000 0.818 114 L CB 0.413 42.116 42.059 -0.593 0.000 1.102 114 L HN 0.600 nan 8.230 nan 0.000 0.473 115 K N 1.074 121.261 120.400 -0.355 0.000 2.371 115 K HA 0.570 4.888 4.320 -0.004 0.000 0.251 115 K C -1.475 175.006 176.600 -0.198 0.000 0.934 115 K CA -0.214 55.876 56.287 -0.330 0.000 0.798 115 K CB 1.721 34.082 32.500 -0.231 0.000 1.204 115 K HN 0.561 nan 8.250 nan 0.000 0.427 116 Y N 1.632 121.909 120.300 -0.037 0.000 2.387 116 Y HA 0.433 4.981 4.550 -0.004 0.000 0.330 116 Y C 0.232 176.131 175.900 -0.002 0.000 1.133 116 Y CA -0.996 57.119 58.100 0.026 0.000 1.152 116 Y CB 1.638 40.170 38.460 0.120 0.000 1.215 116 Y HN 0.379 nan 8.280 nan 0.000 0.466 117 K N 1.554 122.066 120.400 0.187 0.000 2.469 117 K HA 0.491 4.808 4.320 -0.004 0.000 0.254 117 K C -1.385 175.389 176.600 0.290 0.000 0.939 117 K CA -1.340 55.029 56.287 0.138 0.000 0.812 117 K CB 1.991 34.465 32.500 -0.043 0.000 1.301 117 K HN 0.295 nan 8.250 nan 0.000 0.433 118 K N 1.112 121.672 120.400 0.266 0.000 2.295 118 K HA 0.419 4.736 4.320 -0.004 0.000 0.270 118 K C 0.655 177.472 176.600 0.362 0.000 1.011 118 K CA 0.898 57.347 56.287 0.270 0.000 0.953 118 K CB 0.808 33.410 32.500 0.170 0.000 0.956 118 K HN 1.003 nan 8.250 nan 0.000 0.477 119 G N -0.469 108.481 108.800 0.250 0.000 2.396 119 G HA2 0.288 4.246 3.960 -0.004 0.000 0.254 119 G HA3 0.288 4.246 3.960 -0.004 0.000 0.254 119 G C -0.219 174.602 174.900 -0.132 0.000 1.248 119 G CA -0.020 45.114 45.100 0.057 0.000 1.033 119 G HN 1.028 nan 8.290 nan 0.000 0.502 120 G N -2.844 105.626 108.800 -0.551 0.000 2.362 120 G HA2 0.524 4.481 3.960 -0.004 0.000 0.288 120 G HA3 0.524 4.481 3.960 -0.004 0.000 0.288 120 G C -0.762 173.899 174.900 -0.398 0.000 1.305 120 G CA 0.481 45.178 45.100 -0.670 0.000 0.910 120 G HN 1.796 nan 8.290 nan 0.000 0.518 121 V N 1.142 120.896 119.914 -0.265 0.000 2.775 121 V HA 0.542 4.659 4.120 -0.004 0.000 0.299 121 V C 1.450 177.469 176.094 -0.125 0.000 1.062 121 V CA 0.355 62.555 62.300 -0.167 0.000 1.063 121 V CB 1.191 32.941 31.823 -0.121 0.000 0.994 121 V HN 1.803 nan 8.190 nan 0.000 0.483 122 A N 3.778 126.538 122.820 -0.100 0.000 2.520 122 A HA 0.303 4.621 4.320 -0.004 0.000 0.235 122 A C 0.785 178.305 177.584 -0.106 0.000 1.065 122 A CA 0.397 52.387 52.037 -0.079 0.000 0.764 122 A CB 0.105 19.074 19.000 -0.051 0.000 1.002 122 A HN 0.971 nan 8.150 nan 0.000 0.502 123 S N 0.940 116.581 115.700 -0.098 0.000 2.563 123 S HA 0.268 4.735 4.470 -0.004 0.000 0.284 123 S C 1.487 175.978 174.600 -0.182 0.000 1.331 123 S CA 0.168 58.273 58.200 -0.158 0.000 1.047 123 S CB 0.483 63.641 63.200 -0.071 0.000 0.859 123 S HN 1.243 nan 8.310 nan 0.000 0.514 124 G N 3.689 112.237 108.800 -0.420 0.000 2.650 124 G HA2 0.104 4.061 3.960 -0.004 0.000 0.214 124 G HA3 0.104 4.061 3.960 -0.004 0.000 0.214 124 G C 0.366 175.330 174.900 0.108 0.000 1.136 124 G CA -0.060 44.820 45.100 -0.366 0.000 0.789 124 G HN 0.542 nan 8.290 nan 0.000 0.536 125 F N 0.000 119.980 119.950 0.050 0.000 2.286 125 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 125 F CA 0.000 58.085 58.000 0.141 0.000 1.383 125 F CB 0.000 39.055 39.000 0.092 0.000 1.145 125 F HN 0.000 nan 8.300 nan 0.000 0.574