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 2xma_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSHMTYVILP LEMKKGRGYV YQLEYHLIWC VKYRHQVLVG EVADGLKDIL DATA SEQUENCE RDIAAQNGLE VITMEVMPDH VHLLLSATPQ QAIPDFVKAL KGASARRMFV DATA SEQUENCE AYPQLKEKLW GGNLWNPSYC ILTVSENTRA QIQKYIESQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 -2 G C 0.000 174.912 174.900 0.019 0.000 0.946 -2 G CA 0.000 45.107 45.100 0.012 0.000 0.502 -1 S N -1.280 114.435 115.700 0.024 0.000 2.638 -1 S HA 0.746 5.220 4.470 0.007 0.000 0.298 -1 S C -0.850 173.793 174.600 0.071 0.000 1.111 -1 S CA -0.565 57.655 58.200 0.033 0.000 1.027 -1 S CB 1.995 65.200 63.200 0.007 0.000 1.064 -1 S HN 1.128 nan 8.310 nan 0.000 0.525 0 H N 0.494 119.535 119.070 -0.049 0.000 2.667 0 H HA 0.659 5.219 4.556 0.007 0.000 0.353 0 H C -1.347 173.917 175.328 -0.107 0.000 1.072 0 H CA -0.781 55.228 56.048 -0.064 0.000 1.214 0 H CB 1.481 31.210 29.762 -0.055 0.000 1.600 0 H HN 0.619 nan 8.280 nan 0.000 0.527 1 M N 4.291 123.534 119.600 -0.596 0.000 2.101 1 M HA 0.351 4.835 4.480 0.007 0.000 0.340 1 M C -1.039 174.735 176.300 -0.877 0.000 1.057 1 M CA -0.097 54.841 55.300 -0.603 0.000 0.984 1 M CB 0.789 33.101 32.600 -0.479 0.000 1.560 1 M HN 0.687 nan 8.290 nan 0.000 0.435 2 T N 5.053 119.221 114.554 -0.643 0.000 2.902 2 T HA 0.567 4.921 4.350 0.007 0.000 0.283 2 T C -1.229 173.162 174.700 -0.515 0.000 1.009 2 T CA -0.137 61.698 62.100 -0.441 0.000 1.051 2 T CB 0.614 69.418 68.868 -0.106 0.000 0.999 2 T HN 0.489 nan 8.240 nan 0.000 0.474 3 Y N 0.950 121.236 120.300 -0.025 0.000 2.329 3 Y HA 0.509 5.064 4.550 0.008 0.000 0.328 3 Y C 0.009 175.915 175.900 0.010 0.000 0.992 3 Y CA -1.269 56.827 58.100 -0.007 0.000 1.151 3 Y CB 1.636 40.088 38.460 -0.013 0.000 1.150 3 Y HN 0.515 nan 8.280 nan 0.000 0.450 4 V N 1.693 121.710 119.914 0.171 0.000 2.667 4 V HA 0.654 4.778 4.120 0.007 0.000 0.308 4 V C -0.475 175.672 176.094 0.088 0.000 1.048 4 V CA -0.997 61.364 62.300 0.103 0.000 0.928 4 V CB 2.177 34.040 31.823 0.067 0.000 1.004 4 V HN 0.672 nan 8.190 nan 0.000 0.444 5 I N 4.442 125.046 120.570 0.057 0.000 2.354 5 I HA 0.609 4.783 4.170 0.007 0.000 0.292 5 I C -0.759 175.370 176.117 0.020 0.000 0.989 5 I CA -0.576 60.746 61.300 0.037 0.000 1.188 5 I CB 1.647 39.663 38.000 0.027 0.000 1.342 5 I HN 0.709 nan 8.210 nan 0.000 0.457 6 L N 5.306 126.534 121.223 0.008 0.000 2.409 6 L HA 0.807 5.151 4.340 0.007 0.000 0.262 6 L C -2.675 174.180 176.870 -0.025 0.000 0.992 6 L CA -1.612 53.224 54.840 -0.008 0.000 0.817 6 L CB 0.204 42.257 42.059 -0.009 0.000 1.350 6 L HN 0.263 nan 8.230 nan 0.000 0.411 7 P HA 0.670 nan 4.420 nan 0.000 0.274 7 P C -1.566 175.701 177.300 -0.054 0.000 1.256 7 P CA -0.448 62.629 63.100 -0.038 0.000 0.795 7 P CB 0.822 32.502 31.700 -0.032 0.000 1.038 8 L N 0.147 121.334 121.223 -0.061 0.000 2.676 8 L HA 0.242 4.586 4.340 0.007 0.000 0.262 8 L C -0.923 175.904 176.870 -0.072 0.000 0.932 8 L CA -0.495 54.300 54.840 -0.074 0.000 0.932 8 L CB 1.456 43.456 42.059 -0.099 0.000 1.355 8 L HN 0.548 nan 8.230 nan 0.000 0.421 9 E N 5.499 125.656 120.200 -0.071 0.000 2.313 9 E HA 0.643 4.997 4.350 0.007 0.000 0.276 9 E C -1.071 175.470 176.600 -0.098 0.000 1.031 9 E CA -0.541 55.813 56.400 -0.077 0.000 0.857 9 E CB 1.477 31.135 29.700 -0.069 0.000 1.040 9 E HN 0.589 nan 8.360 nan 0.000 0.408 10 M N 1.881 121.410 119.600 -0.119 0.000 2.520 10 M HA 0.358 4.842 4.480 0.007 0.000 0.283 10 M C -1.108 175.047 176.300 -0.241 0.000 1.237 10 M CA -1.111 54.085 55.300 -0.174 0.000 0.885 10 M CB 2.634 35.152 32.600 -0.138 0.000 1.727 10 M HN 0.378 nan 8.290 nan 0.000 0.468 11 K N 1.389 121.518 120.400 -0.452 0.000 2.123 11 K HA 0.625 4.949 4.320 0.007 0.000 0.248 11 K C -0.980 175.319 176.600 -0.502 0.000 0.969 11 K CA -0.512 55.454 56.287 -0.536 0.000 0.882 11 K CB 1.482 33.481 32.500 -0.835 0.000 1.080 11 K HN 0.379 nan 8.250 nan 0.000 0.441 12 K N 0.251 120.523 120.400 -0.214 0.000 2.371 12 K HA 0.647 4.971 4.320 0.007 0.000 0.251 12 K C -0.455 176.203 176.600 0.096 0.000 0.934 12 K CA -0.966 55.297 56.287 -0.040 0.000 0.798 12 K CB 2.249 34.720 32.500 -0.049 0.000 1.204 12 K HN 0.752 nan 8.250 nan 0.000 0.427 13 G N 0.476 109.331 108.800 0.091 0.000 3.105 13 G HA2 0.205 4.169 3.960 0.007 0.000 0.277 13 G HA3 0.205 4.169 3.960 0.007 0.000 0.277 13 G C 0.302 174.931 174.900 -0.451 0.000 1.375 13 G CA -0.380 44.667 45.100 -0.088 0.000 0.962 13 G HN 0.505 nan 8.290 nan 0.000 0.541 14 R N -0.507 119.653 120.500 -0.566 0.000 2.097 14 R HA 0.010 4.354 4.340 0.007 0.000 0.236 14 R C 1.724 177.758 176.300 -0.443 0.000 1.135 14 R CA 2.404 58.265 56.100 -0.397 0.000 0.934 14 R CB -0.865 29.298 30.300 -0.228 0.000 0.846 14 R HN 0.628 nan 8.270 nan 0.000 0.431 15 G N -1.464 106.897 108.800 -0.731 0.000 4.432 15 G HA2 0.350 4.314 3.960 0.007 0.000 0.294 15 G HA3 0.350 4.314 3.960 0.007 0.000 0.294 15 G C -1.249 173.573 174.900 -0.129 0.000 1.141 15 G CA -0.092 44.834 45.100 -0.290 0.000 0.895 15 G HN 0.332 nan 8.290 nan 0.000 0.548 16 Y N -2.868 117.488 120.300 0.093 0.000 2.565 16 Y HA 0.645 5.255 4.550 0.101 0.000 0.330 16 Y C -1.225 174.808 175.900 0.221 0.000 1.150 16 Y CA -1.805 56.377 58.100 0.138 0.000 1.055 16 Y CB 0.914 39.445 38.460 0.118 0.000 1.337 16 Y HN -0.074 nan 8.280 nan 0.000 0.457 17 V N 3.921 124.047 119.914 0.353 0.000 2.487 17 V HA 0.697 4.821 4.120 0.007 0.000 0.298 17 V C -1.057 175.201 176.094 0.274 0.000 1.028 17 V CA -0.792 61.631 62.300 0.205 0.000 0.860 17 V CB 1.054 32.920 31.823 0.072 0.000 0.991 17 V HN 0.874 nan 8.190 nan 0.000 0.427 18 Y N 2.550 122.903 120.300 0.089 0.000 2.670 18 Y HA 0.860 5.360 4.550 -0.083 0.000 0.334 18 Y C -0.860 175.049 175.900 0.016 0.000 1.185 18 Y CA -1.391 56.740 58.100 0.051 0.000 1.053 18 Y CB 2.023 40.519 38.460 0.060 0.000 1.298 18 Y HN 0.438 nan 8.280 nan 0.000 0.459 19 Q N 2.019 121.882 119.800 0.104 0.000 2.961 19 Q HA 0.479 4.822 4.340 0.007 0.000 0.223 19 Q C -2.553 173.469 176.000 0.037 0.000 0.859 19 Q CA -0.234 55.575 55.803 0.010 0.000 0.771 19 Q CB 0.902 29.608 28.738 -0.054 0.000 1.389 19 Q HN 0.813 nan 8.270 nan 0.000 0.460 20 L N 2.486 123.755 121.223 0.078 0.000 2.316 20 L HA 0.664 5.008 4.340 0.007 0.000 0.280 20 L C -0.070 176.644 176.870 -0.260 0.000 1.006 20 L CA -0.514 54.256 54.840 -0.116 0.000 0.836 20 L CB 1.654 43.690 42.059 -0.038 0.000 1.221 20 L HN 0.416 nan 8.230 nan 0.000 0.418 21 E N 2.680 122.641 120.200 -0.398 0.000 2.256 21 E HA 0.613 4.967 4.350 0.007 0.000 0.267 21 E C -1.697 174.624 176.600 -0.464 0.000 0.892 21 E CA -0.873 55.346 56.400 -0.302 0.000 0.775 21 E CB 2.743 32.369 29.700 -0.124 0.000 1.207 21 E HN 0.320 nan 8.360 nan 0.000 0.420 22 Y N -0.286 120.065 120.300 0.085 0.000 2.457 22 Y HA 0.228 4.780 4.550 0.003 0.000 0.343 22 Y C -0.493 175.522 175.900 0.191 0.000 0.994 22 Y CA -0.912 57.280 58.100 0.153 0.000 1.031 22 Y CB 1.799 40.389 38.460 0.216 0.000 1.246 22 Y HN 0.555 nan 8.280 nan 0.000 0.449 23 H N 4.065 123.283 119.070 0.247 0.000 2.641 23 H HA 0.460 5.019 4.556 0.006 0.000 0.295 23 H C -1.518 173.934 175.328 0.208 0.000 1.070 23 H CA -0.875 55.281 56.048 0.181 0.000 1.257 23 H CB 0.809 30.655 29.762 0.140 0.000 1.393 23 H HN 0.589 nan 8.280 nan 0.000 0.464 24 L N 7.153 128.568 121.223 0.320 0.000 2.307 24 L HA 0.482 4.826 4.340 0.007 0.000 0.284 24 L C -1.396 175.505 176.870 0.051 0.000 1.023 24 L CA -0.411 54.557 54.840 0.214 0.000 0.810 24 L CB 0.974 43.226 42.059 0.322 0.000 1.231 24 L HN 0.591 nan 8.230 nan 0.000 0.423 25 I N 4.520 125.075 120.570 -0.024 0.000 2.647 25 I HA 0.600 4.774 4.170 0.007 0.000 0.295 25 I C -1.482 174.628 176.117 -0.012 0.000 1.078 25 I CA -0.504 60.656 61.300 -0.233 0.000 1.048 25 I CB 1.922 39.700 38.000 -0.370 0.000 1.239 25 I HN 0.822 nan 8.210 nan 0.000 0.421 26 W N 4.567 125.759 121.300 -0.179 0.000 3.248 26 W HA 0.736 5.399 4.660 0.005 0.000 0.311 26 W C -2.007 174.460 176.519 -0.086 0.000 1.258 26 W CA -0.943 56.309 57.345 -0.155 0.000 1.191 26 W CB 0.184 29.496 29.460 -0.247 0.000 1.389 26 W HN 0.426 nan 8.180 nan 0.000 0.561 27 C N 1.419 120.862 119.300 0.237 0.000 2.407 27 C HA 0.769 5.233 4.460 0.007 0.000 0.366 27 C C 0.649 175.955 174.990 0.527 0.000 1.213 27 C CA -0.700 58.476 59.018 0.264 0.000 2.011 27 C CB 1.379 29.193 27.740 0.123 0.000 2.306 27 C HN 0.549 nan 8.230 nan 0.000 0.527 28 V N 1.923 122.106 119.914 0.448 0.000 2.811 28 V HA 0.153 4.276 4.120 0.007 0.000 0.302 28 V C 0.360 176.527 176.094 0.122 0.000 1.063 28 V CA -0.129 62.385 62.300 0.357 0.000 1.088 28 V CB 0.737 32.670 31.823 0.183 0.000 0.982 28 V HN 0.823 nan 8.190 nan 0.000 0.485 29 K N 3.270 123.650 120.400 -0.034 0.000 2.489 29 K HA 0.032 4.356 4.320 0.007 0.000 0.278 29 K C -0.076 176.250 176.600 -0.457 0.000 1.000 29 K CA 0.593 56.670 56.287 -0.350 0.000 1.012 29 K CB -0.631 31.564 32.500 -0.508 0.000 0.903 29 K HN 0.609 nan 8.250 nan 0.000 0.485 30 Y N 1.233 121.419 120.300 -0.190 0.000 4.881 30 Y HA -0.396 4.158 4.550 0.007 0.000 0.241 30 Y C 0.715 176.388 175.900 -0.378 0.000 0.985 30 Y CA 0.809 58.686 58.100 -0.372 0.000 1.976 30 Y CB -1.664 36.353 38.460 -0.738 0.000 1.528 30 Y HN 0.857 nan 8.280 nan 0.000 0.581 31 R N 0.546 120.985 120.500 -0.102 0.000 3.525 31 R HA -0.204 4.140 4.340 0.007 0.000 0.276 31 R C -0.593 175.734 176.300 0.045 0.000 1.116 31 R CA 0.724 56.823 56.100 -0.003 0.000 0.745 31 R CB -1.316 28.990 30.300 0.010 0.000 1.185 31 R HN 0.494 nan 8.270 nan 0.000 0.454 32 H N 1.179 120.318 119.070 0.115 0.000 2.848 32 H HA 0.038 4.597 4.556 0.007 0.000 0.341 32 H C 0.423 175.794 175.328 0.071 0.000 1.060 32 H CA 0.263 56.367 56.048 0.093 0.000 1.444 32 H CB 0.708 30.525 29.762 0.092 0.000 1.446 32 H HN 0.313 nan 8.280 nan 0.000 0.583 33 Q N 2.958 122.878 119.800 0.200 0.000 3.027 33 Q HA 0.111 4.455 4.340 0.007 0.000 0.260 33 Q C 1.064 177.107 176.000 0.071 0.000 1.379 33 Q CA -0.263 55.610 55.803 0.116 0.000 1.038 33 Q CB 0.299 29.094 28.738 0.095 0.000 1.578 33 Q HN 0.506 nan 8.270 nan 0.000 0.571 34 V N -1.984 117.966 119.914 0.060 0.000 3.644 34 V HA 0.154 4.277 4.120 0.007 0.000 0.267 34 V C 0.673 176.744 176.094 -0.038 0.000 1.277 34 V CA 0.113 62.415 62.300 0.004 0.000 1.096 34 V CB -0.056 31.760 31.823 -0.011 0.000 0.828 34 V HN 0.446 nan 8.190 nan 0.000 0.446 35 L N 2.460 123.673 121.223 -0.017 0.000 2.391 35 L HA 0.512 4.856 4.340 0.007 0.000 0.249 35 L C -0.162 176.680 176.870 -0.047 0.000 1.308 35 L CA 0.148 54.965 54.840 -0.038 0.000 1.209 35 L CB 0.364 42.430 42.059 0.013 0.000 1.401 35 L HN 0.266 nan 8.230 nan 0.000 0.416 36 V N 0.945 120.819 119.914 -0.067 0.000 3.130 36 V HA 0.897 5.021 4.120 0.007 0.000 0.310 36 V C 0.815 176.866 176.094 -0.072 0.000 1.158 36 V CA 0.455 62.723 62.300 -0.054 0.000 1.029 36 V CB 1.820 33.625 31.823 -0.030 0.000 1.057 36 V HN 0.712 nan 8.190 nan 0.000 0.436 37 G N 3.728 112.498 108.800 -0.049 0.000 2.611 37 G HA2 -0.269 3.695 3.960 0.007 0.000 0.301 37 G HA3 -0.269 3.695 3.960 0.007 0.000 0.301 37 G C 0.593 175.457 174.900 -0.060 0.000 1.233 37 G CA 0.736 45.811 45.100 -0.043 0.000 0.993 37 G HN 0.893 nan 8.290 nan 0.000 0.553 38 E N 0.209 120.375 120.200 -0.057 0.000 2.204 38 E HA -0.001 4.353 4.350 0.007 0.000 0.194 38 E C 2.910 179.374 176.600 -0.227 0.000 0.989 38 E CA 1.193 57.564 56.400 -0.048 0.000 0.824 38 E CB -0.387 29.347 29.700 0.056 0.000 0.756 38 E HN 0.383 nan 8.360 nan 0.000 0.477 39 V N 1.691 121.363 119.914 -0.404 0.000 2.295 39 V HA -0.257 3.867 4.120 0.007 0.000 0.246 39 V C 2.470 178.335 176.094 -0.381 0.000 1.049 39 V CA 1.863 63.721 62.300 -0.737 0.000 1.024 39 V CB -0.877 30.638 31.823 -0.513 0.000 0.648 39 V HN 0.247 nan 8.190 nan 0.000 0.447 40 A N -0.045 122.659 122.820 -0.193 0.000 1.877 40 A HA -0.257 4.067 4.320 0.007 0.000 0.216 40 A C 2.005 179.557 177.584 -0.054 0.000 1.186 40 A CA 2.054 54.036 52.037 -0.091 0.000 0.620 40 A CB -0.679 18.283 19.000 -0.063 0.000 0.822 40 A HN 0.541 nan 8.150 nan 0.000 0.443 41 D N -0.296 120.075 120.400 -0.050 0.000 2.123 41 D HA -0.098 4.546 4.640 0.007 0.000 0.196 41 D C 2.066 178.391 176.300 0.041 0.000 0.992 41 D CA 1.523 55.523 54.000 0.001 0.000 0.833 41 D CB -0.761 40.047 40.800 0.013 0.000 0.954 41 D HN 0.448 nan 8.370 nan 0.000 0.455 42 G N 0.875 109.706 108.800 0.052 0.000 2.422 42 G HA2 -0.215 3.749 3.960 0.007 0.000 0.218 42 G HA3 -0.215 3.749 3.960 0.007 0.000 0.218 42 G C 1.603 176.596 174.900 0.155 0.000 1.146 42 G CA 0.517 45.732 45.100 0.191 0.000 0.769 42 G HN 0.225 nan 8.290 nan 0.000 0.547 43 L N 0.805 122.080 121.223 0.088 0.000 2.012 43 L HA 0.006 4.350 4.340 0.007 0.000 0.210 43 L C 2.724 179.668 176.870 0.123 0.000 1.073 43 L CA 2.015 56.934 54.840 0.133 0.000 0.748 43 L CB -0.628 41.511 42.059 0.134 0.000 0.891 43 L HN 0.153 nan 8.230 nan 0.000 0.431 44 K N -0.477 119.970 120.400 0.078 0.000 2.044 44 K HA -0.200 4.124 4.320 0.007 0.000 0.210 44 K C 1.802 178.443 176.600 0.068 0.000 1.049 44 K CA 1.734 58.057 56.287 0.061 0.000 0.927 44 K CB -0.434 32.086 32.500 0.033 0.000 0.713 44 K HN 0.428 nan 8.250 nan 0.000 0.443 45 D N 0.876 121.321 120.400 0.074 0.000 2.117 45 D HA -0.139 4.505 4.640 0.007 0.000 0.197 45 D C 1.969 178.316 176.300 0.079 0.000 0.987 45 D CA 1.096 55.138 54.000 0.071 0.000 0.829 45 D CB -0.217 40.629 40.800 0.076 0.000 0.961 45 D HN 0.212 nan 8.370 nan 0.000 0.460 46 I N 0.584 121.216 120.570 0.103 0.000 2.202 46 I HA -0.214 3.960 4.170 0.007 0.000 0.242 46 I C 2.492 178.670 176.117 0.103 0.000 1.091 46 I CA 0.619 61.983 61.300 0.107 0.000 1.368 46 I CB -0.131 37.952 38.000 0.138 0.000 1.058 46 I HN -0.043 nan 8.210 nan 0.000 0.410 47 L N 0.172 121.467 121.223 0.120 0.000 2.046 47 L HA -0.203 4.141 4.340 0.007 0.000 0.208 47 L C 2.775 179.691 176.870 0.077 0.000 1.077 47 L CA 1.472 56.383 54.840 0.119 0.000 0.747 47 L CB -0.602 41.546 42.059 0.149 0.000 0.896 47 L HN 0.190 nan 8.230 nan 0.000 0.432 48 R N -0.248 120.289 120.500 0.062 0.000 2.120 48 R HA -0.188 4.156 4.340 0.007 0.000 0.234 48 R C 1.914 178.236 176.300 0.036 0.000 1.123 48 R CA 1.611 57.736 56.100 0.041 0.000 0.975 48 R CB -0.362 29.958 30.300 0.034 0.000 0.866 48 R HN 0.348 nan 8.270 nan 0.000 0.446 49 D N 0.834 121.260 120.400 0.044 0.000 2.097 49 D HA -0.099 4.545 4.640 0.007 0.000 0.197 49 D C 1.774 178.094 176.300 0.033 0.000 0.984 49 D CA 1.085 55.108 54.000 0.037 0.000 0.826 49 D CB 0.029 40.854 40.800 0.042 0.000 0.973 49 D HN 0.116 nan 8.370 nan 0.000 0.460 50 I N 0.525 121.119 120.570 0.040 0.000 2.226 50 I HA -0.225 3.949 4.170 0.007 0.000 0.245 50 I C 2.534 178.663 176.117 0.020 0.000 1.100 50 I CA 1.046 62.365 61.300 0.032 0.000 1.374 50 I CB -0.386 37.637 38.000 0.038 0.000 1.057 50 I HN 0.040 nan 8.210 nan 0.000 0.413 51 A N 0.873 123.705 122.820 0.019 0.000 1.883 51 A HA -0.212 4.112 4.320 0.007 0.000 0.217 51 A C 2.553 180.136 177.584 -0.002 0.000 1.186 51 A CA 2.093 54.129 52.037 -0.002 0.000 0.624 51 A CB -0.910 18.089 19.000 -0.002 0.000 0.822 51 A HN 0.441 nan 8.150 nan 0.000 0.444 52 A N -0.930 121.895 122.820 0.009 0.000 1.902 52 A HA -0.209 4.115 4.320 0.007 0.000 0.217 52 A C 2.107 179.698 177.584 0.012 0.000 1.181 52 A CA 1.624 53.667 52.037 0.010 0.000 0.623 52 A CB -0.623 18.385 19.000 0.014 0.000 0.818 52 A HN 0.644 nan 8.150 nan 0.000 0.443 53 Q N -0.445 119.364 119.800 0.014 0.000 2.181 53 Q HA -0.122 4.222 4.340 0.007 0.000 0.205 53 Q C 0.910 176.918 176.000 0.013 0.000 0.980 53 Q CA 1.276 57.088 55.803 0.015 0.000 0.862 53 Q CB -0.129 28.619 28.738 0.017 0.000 0.905 53 Q HN 0.627 nan 8.270 nan 0.000 0.429 54 N N -1.079 117.627 118.700 0.010 0.000 2.230 54 N HA 0.057 4.801 4.740 0.007 0.000 0.202 54 N C 0.442 175.955 175.510 0.005 0.000 1.119 54 N CA 0.768 53.823 53.050 0.010 0.000 0.851 54 N CB 1.365 39.860 38.487 0.012 0.000 0.990 54 N HN 0.313 nan 8.380 nan 0.000 0.497 55 G N 1.350 110.153 108.800 0.005 0.000 2.179 55 G HA2 -0.270 3.694 3.960 0.007 0.000 0.257 55 G HA3 -0.270 3.694 3.960 0.007 0.000 0.257 55 G C -0.111 174.785 174.900 -0.006 0.000 1.010 55 G CA 0.076 45.181 45.100 0.008 0.000 0.736 55 G HN 0.257 nan 8.290 nan 0.000 0.513 56 L N 0.144 121.347 121.223 -0.034 0.000 2.289 56 L HA 0.532 4.876 4.340 0.007 0.000 0.285 56 L C 0.658 177.502 176.870 -0.044 0.000 1.049 56 L CA -0.691 54.104 54.840 -0.075 0.000 0.804 56 L CB 1.586 43.548 42.059 -0.161 0.000 1.195 56 L HN 0.316 nan 8.230 nan 0.000 0.428 57 E N 2.400 122.580 120.200 -0.033 0.000 2.227 57 E HA 0.327 4.681 4.350 0.007 0.000 0.282 57 E C -1.295 175.291 176.600 -0.023 0.000 1.015 57 E CA -0.712 55.678 56.400 -0.016 0.000 0.823 57 E CB 1.613 31.312 29.700 -0.002 0.000 1.081 57 E HN 0.307 nan 8.360 nan 0.000 0.396 58 V N 7.256 127.161 119.914 -0.014 0.000 2.334 58 V HA 0.071 4.195 4.120 0.007 0.000 0.267 58 V C 1.116 177.203 176.094 -0.012 0.000 1.040 58 V CA -0.437 61.857 62.300 -0.010 0.000 0.866 58 V CB 0.761 32.583 31.823 -0.001 0.000 1.019 58 V HN 0.791 nan 8.190 nan 0.000 0.468 59 I N 2.961 123.523 120.570 -0.014 0.000 2.339 59 I HA 0.065 4.239 4.170 0.007 0.000 0.245 59 I C 0.952 177.053 176.117 -0.028 0.000 1.096 59 I CA 1.261 62.548 61.300 -0.022 0.000 1.408 59 I CB -0.364 37.619 38.000 -0.028 0.000 1.092 59 I HN 0.549 nan 8.210 nan 0.000 0.423 60 T N 2.232 116.770 114.554 -0.026 0.000 2.993 60 T HA 0.533 4.887 4.350 0.007 0.000 0.312 60 T C -0.610 174.078 174.700 -0.020 0.000 1.115 60 T CA -0.397 61.681 62.100 -0.035 0.000 1.027 60 T CB 2.739 71.569 68.868 -0.064 0.000 1.116 60 T HN 0.058 nan 8.240 nan 0.000 0.464 61 M N 2.949 122.535 119.600 -0.024 0.000 2.183 61 M HA 0.489 4.973 4.480 0.007 0.000 0.277 61 M C -1.874 174.405 176.300 -0.035 0.000 0.995 61 M CA -0.442 54.844 55.300 -0.022 0.000 0.969 61 M CB 1.462 34.054 32.600 -0.014 0.000 1.659 61 M HN 0.376 nan 8.290 nan 0.000 0.462 62 E N 3.893 124.070 120.200 -0.037 0.000 2.234 62 E HA 0.494 4.848 4.350 0.007 0.000 0.266 62 E C -1.409 175.138 176.600 -0.089 0.000 0.877 62 E CA -0.558 55.809 56.400 -0.054 0.000 0.758 62 E CB 2.904 32.566 29.700 -0.062 0.000 1.170 62 E HN 0.537 nan 8.360 nan 0.000 0.415 63 V N 4.362 124.216 119.914 -0.100 0.000 2.334 63 V HA 0.318 4.442 4.120 0.007 0.000 0.281 63 V C -0.131 175.874 176.094 -0.148 0.000 1.016 63 V CA -0.587 61.632 62.300 -0.134 0.000 0.832 63 V CB 0.988 32.767 31.823 -0.072 0.000 0.999 63 V HN 0.607 nan 8.190 nan 0.000 0.439 64 M N 6.611 126.056 119.600 -0.260 0.000 2.494 64 M HA 0.468 4.952 4.480 0.007 0.000 0.300 64 M C -1.505 174.720 176.300 -0.124 0.000 1.189 64 M CA -2.145 53.013 55.300 -0.237 0.000 0.982 64 M CB 0.678 32.993 32.600 -0.475 0.000 1.534 64 M HN 0.156 nan 8.290 nan 0.000 0.488 65 P HA -0.150 nan 4.420 nan 0.000 0.216 65 P C -0.120 177.216 177.300 0.060 0.000 1.150 65 P CA 1.380 64.487 63.100 0.013 0.000 0.837 65 P CB 0.056 31.775 31.700 0.032 0.000 0.786 66 D N -3.329 117.136 120.400 0.107 0.000 2.469 66 D HA 0.022 4.666 4.640 0.007 0.000 0.215 66 D C 0.551 177.006 176.300 0.259 0.000 1.154 66 D CA -0.140 53.970 54.000 0.184 0.000 0.832 66 D CB -0.539 40.371 40.800 0.183 0.000 1.008 66 D HN 0.315 nan 8.370 nan 0.000 0.506 67 H N -2.366 116.713 119.070 0.015 0.000 2.917 67 H HA 0.574 5.134 4.556 0.006 0.000 0.299 67 H C -1.964 173.203 175.328 -0.267 0.000 1.418 67 H CA -0.889 55.087 56.048 -0.121 0.000 1.138 67 H CB 0.657 30.316 29.762 -0.172 0.000 1.830 67 H HN -0.186 nan 8.280 nan 0.000 0.514 68 V N 1.545 121.100 119.914 -0.599 0.000 2.735 68 V HA 0.335 4.459 4.120 0.007 0.000 0.310 68 V C -0.497 175.176 176.094 -0.702 0.000 1.061 68 V CA -0.669 61.173 62.300 -0.763 0.000 0.913 68 V CB 1.861 32.913 31.823 -1.285 0.000 1.005 68 V HN 0.746 nan 8.190 nan 0.000 0.428 69 H N 4.888 123.756 119.070 -0.338 0.000 2.589 69 H HA 0.653 5.212 4.556 0.006 0.000 0.335 69 H C -1.159 174.110 175.328 -0.098 0.000 1.019 69 H CA -0.347 55.637 56.048 -0.106 0.000 1.213 69 H CB 2.123 31.912 29.762 0.045 0.000 1.472 69 H HN 0.396 nan 8.280 nan 0.000 0.508 70 L N 3.802 125.089 121.223 0.107 0.000 2.401 70 L HA 0.324 4.668 4.340 0.007 0.000 0.266 70 L C -0.942 176.035 176.870 0.178 0.000 0.991 70 L CA -1.080 53.814 54.840 0.090 0.000 0.818 70 L CB 2.725 44.826 42.059 0.070 0.000 1.321 70 L HN 0.239 nan 8.230 nan 0.000 0.413 71 L N 3.916 125.190 121.223 0.085 0.000 2.345 71 L HA 0.569 4.913 4.340 0.007 0.000 0.274 71 L C -0.888 176.008 176.870 0.045 0.000 0.999 71 L CA 0.023 54.902 54.840 0.065 0.000 0.849 71 L CB 1.292 43.332 42.059 -0.030 0.000 1.220 71 L HN 0.403 nan 8.230 nan 0.000 0.422 72 L N 2.457 123.724 121.223 0.072 0.000 2.334 72 L HA 0.668 5.012 4.340 0.007 0.000 0.272 72 L C 0.119 177.002 176.870 0.022 0.000 1.020 72 L CA -0.612 54.235 54.840 0.011 0.000 0.812 72 L CB 1.993 44.000 42.059 -0.087 0.000 1.264 72 L HN 0.547 nan 8.230 nan 0.000 0.439 73 S N 0.864 116.558 115.700 -0.009 0.000 2.478 73 S HA 0.870 5.344 4.470 0.007 0.000 0.312 73 S C -0.727 173.890 174.600 0.028 0.000 1.094 73 S CA -0.308 57.898 58.200 0.011 0.000 1.081 73 S CB 1.387 64.593 63.200 0.009 0.000 1.007 73 S HN 0.732 nan 8.310 nan 0.000 0.475 74 A N 2.809 125.684 122.820 0.092 0.000 2.530 74 A HA 0.883 5.207 4.320 0.007 0.000 0.288 74 A C 0.102 177.749 177.584 0.104 0.000 1.172 74 A CA -0.646 51.446 52.037 0.093 0.000 0.733 74 A CB 0.992 20.059 19.000 0.113 0.000 1.320 74 A HN 0.920 nan 8.150 nan 0.000 0.419 75 T N -1.976 112.554 114.554 -0.040 0.000 2.881 75 T HA 0.538 4.892 4.350 0.007 0.000 0.278 75 T C -2.162 172.289 174.700 -0.415 0.000 0.982 75 T CA -1.425 60.424 62.100 -0.420 0.000 0.989 75 T CB 0.926 69.615 68.868 -0.298 0.000 1.058 75 T HN 0.211 nan 8.240 nan 0.000 0.529 76 P HA 0.004 nan 4.420 nan 0.000 0.223 76 P C 1.193 178.319 177.300 -0.290 0.000 1.151 76 P CA 0.745 63.582 63.100 -0.438 0.000 0.787 76 P CB 0.016 31.340 31.700 -0.626 0.000 0.788 77 Q N -0.978 118.630 119.800 -0.319 0.000 2.435 77 Q HA -0.002 4.341 4.340 0.007 0.000 0.207 77 Q C 0.546 176.501 176.000 -0.076 0.000 0.956 77 Q CA 0.702 56.396 55.803 -0.182 0.000 0.917 77 Q CB -0.505 28.133 28.738 -0.167 0.000 0.997 77 Q HN 0.435 nan 8.270 nan 0.000 0.497 78 Q N 0.517 120.302 119.800 -0.025 0.000 2.389 78 Q HA 0.488 4.832 4.340 0.007 0.000 0.244 78 Q C -0.840 175.227 176.000 0.112 0.000 1.056 78 Q CA -0.485 55.370 55.803 0.085 0.000 0.908 78 Q CB 1.132 29.960 28.738 0.150 0.000 1.273 78 Q HN 0.200 nan 8.270 nan 0.000 0.471 79 A N 3.135 125.942 122.820 -0.021 0.000 2.440 79 A HA 0.149 4.473 4.320 0.007 0.000 0.251 79 A C 0.958 178.242 177.584 -0.500 0.000 1.089 79 A CA -0.276 51.660 52.037 -0.169 0.000 0.779 79 A CB 0.211 19.120 19.000 -0.152 0.000 1.022 79 A HN 0.958 nan 8.150 nan 0.000 0.492 80 I N 2.618 122.744 120.570 -0.740 0.000 2.091 80 I HA -0.205 3.969 4.170 0.007 0.000 0.239 80 I C -0.567 174.858 176.117 -1.153 0.000 1.061 80 I CA 1.869 62.327 61.300 -1.404 0.000 1.317 80 I CB -1.169 36.367 38.000 -0.772 0.000 1.031 80 I HN 0.492 nan 8.210 nan 0.000 0.401 81 P HA -0.156 nan 4.420 nan 0.000 0.216 81 P C 0.894 177.938 177.300 -0.427 0.000 1.150 81 P CA 1.539 64.367 63.100 -0.453 0.000 0.843 81 P CB -0.057 31.502 31.700 -0.234 0.000 0.787 82 D N -0.974 119.205 120.400 -0.369 0.000 2.097 82 D HA -0.152 4.492 4.640 0.007 0.000 0.195 82 D C 1.670 177.868 176.300 -0.171 0.000 0.989 82 D CA 1.173 55.040 54.000 -0.221 0.000 0.827 82 D CB -1.010 39.711 40.800 -0.132 0.000 0.966 82 D HN 0.294 nan 8.370 nan 0.000 0.456 83 F N 0.067 119.902 119.950 -0.191 0.000 2.325 83 F HA 0.050 4.578 4.527 0.002 0.000 0.299 83 F C 1.939 177.586 175.800 -0.256 0.000 1.090 83 F CA 0.226 58.115 58.000 -0.186 0.000 1.392 83 F CB -1.043 37.869 39.000 -0.147 0.000 1.053 83 F HN -0.191 nan 8.300 nan 0.000 0.521 84 V N 1.330 121.053 119.914 -0.319 0.000 2.358 84 V HA -0.238 3.886 4.120 0.007 0.000 0.246 84 V C 2.720 178.561 176.094 -0.422 0.000 1.047 84 V CA 2.172 64.210 62.300 -0.437 0.000 1.035 84 V CB -0.743 30.529 31.823 -0.918 0.000 0.658 84 V HN 0.443 nan 8.190 nan 0.000 0.452 85 K N 0.472 120.666 120.400 -0.343 0.000 2.057 85 K HA -0.169 4.155 4.320 0.007 0.000 0.207 85 K C 2.189 178.684 176.600 -0.176 0.000 1.049 85 K CA 1.583 57.724 56.287 -0.244 0.000 0.931 85 K CB -0.310 32.082 32.500 -0.179 0.000 0.714 85 K HN 0.400 nan 8.250 nan 0.000 0.440 86 A N 1.429 124.174 122.820 -0.125 0.000 1.877 86 A HA -0.131 4.192 4.320 0.007 0.000 0.216 86 A C 2.156 179.690 177.584 -0.083 0.000 1.186 86 A CA 1.383 53.379 52.037 -0.068 0.000 0.620 86 A CB -0.593 18.397 19.000 -0.017 0.000 0.822 86 A HN 0.317 nan 8.150 nan 0.000 0.443 87 L N -0.895 120.248 121.223 -0.133 0.000 2.005 87 L HA -0.168 4.176 4.340 0.007 0.000 0.207 87 L C 2.658 179.331 176.870 -0.328 0.000 1.072 87 L CA 1.805 56.541 54.840 -0.173 0.000 0.744 87 L CB -0.392 41.572 42.059 -0.159 0.000 0.895 87 L HN 0.311 nan 8.230 nan 0.000 0.433 88 K N -0.201 119.828 120.400 -0.618 0.000 2.007 88 K HA -0.059 4.265 4.320 0.007 0.000 0.206 88 K C 2.152 178.690 176.600 -0.104 0.000 1.047 88 K CA 1.221 57.072 56.287 -0.727 0.000 0.937 88 K CB -0.592 31.277 32.500 -1.052 0.000 0.718 88 K HN 0.345 nan 8.250 nan 0.000 0.438 89 G N 1.350 110.090 108.800 -0.101 0.000 2.459 89 G HA2 -0.297 3.667 3.960 0.007 0.000 0.217 89 G HA3 -0.297 3.667 3.960 0.007 0.000 0.217 89 G C 1.665 176.599 174.900 0.056 0.000 1.183 89 G CA 1.139 46.245 45.100 0.009 0.000 0.776 89 G HN 0.364 nan 8.290 nan 0.000 0.552 90 A N 1.050 123.887 122.820 0.029 0.000 1.930 90 A HA 0.000 4.324 4.320 0.007 0.000 0.217 90 A C 2.754 180.397 177.584 0.099 0.000 1.175 90 A CA 2.576 54.645 52.037 0.054 0.000 0.627 90 A CB -0.732 18.287 19.000 0.033 0.000 0.815 90 A HN 0.777 nan 8.150 nan 0.000 0.443 91 S N 0.285 116.069 115.700 0.139 0.000 2.383 91 S HA 0.024 4.498 4.470 0.007 0.000 0.227 91 S C 2.106 176.836 174.600 0.215 0.000 1.026 91 S CA 1.328 59.661 58.200 0.222 0.000 0.981 91 S CB -0.702 62.698 63.200 0.334 0.000 0.818 91 S HN 0.883 nan 8.310 nan 0.000 0.472 92 A N 2.698 125.667 122.820 0.248 0.000 1.883 92 A HA -0.075 4.249 4.320 0.007 0.000 0.217 92 A C 2.286 179.907 177.584 0.062 0.000 1.186 92 A CA 1.929 53.968 52.037 0.004 0.000 0.624 92 A CB -0.852 18.182 19.000 0.057 0.000 0.822 92 A HN 0.538 nan 8.150 nan 0.000 0.444 93 R N 0.056 120.636 120.500 0.135 0.000 2.070 93 R HA -0.074 4.270 4.340 0.007 0.000 0.232 93 R C 2.264 178.646 176.300 0.135 0.000 1.138 93 R CA 2.064 58.255 56.100 0.153 0.000 0.936 93 R CB -0.569 29.793 30.300 0.104 0.000 0.839 93 R HN 0.525 nan 8.270 nan 0.000 0.429 94 R N -0.497 120.064 120.500 0.101 0.000 2.096 94 R HA -0.071 4.273 4.340 0.007 0.000 0.235 94 R C 2.213 178.568 176.300 0.090 0.000 1.127 94 R CA 1.528 57.680 56.100 0.087 0.000 0.968 94 R CB -0.306 30.046 30.300 0.085 0.000 0.861 94 R HN 0.302 nan 8.270 nan 0.000 0.440 95 M N -0.414 119.230 119.600 0.073 0.000 2.132 95 M HA -0.107 4.377 4.480 0.007 0.000 0.263 95 M C 2.047 178.379 176.300 0.053 0.000 1.065 95 M CA 1.523 56.862 55.300 0.065 0.000 1.122 95 M CB -0.704 31.834 32.600 -0.105 0.000 1.365 95 M HN 0.093 nan 8.290 nan 0.000 0.411 96 F N -0.319 119.664 119.950 0.055 0.000 2.186 96 F HA -0.179 4.352 4.527 0.007 0.000 0.299 96 F C 2.368 178.184 175.800 0.026 0.000 1.090 96 F CA 0.589 58.611 58.000 0.037 0.000 1.307 96 F CB -0.202 38.802 39.000 0.007 0.000 1.019 96 F HN -0.129 nan 8.300 nan 0.000 0.489 97 V N -0.405 119.625 119.914 0.193 0.000 2.323 97 V HA -0.248 3.876 4.120 0.007 0.000 0.244 97 V C 2.436 178.523 176.094 -0.011 0.000 1.041 97 V CA 1.747 64.096 62.300 0.082 0.000 1.025 97 V CB -1.058 30.797 31.823 0.054 0.000 0.656 97 V HN 0.333 nan 8.190 nan 0.000 0.451 98 A N -1.422 121.350 122.820 -0.079 0.000 1.968 98 A HA -0.057 4.267 4.320 0.007 0.000 0.217 98 A C 0.990 178.178 177.584 -0.660 0.000 1.169 98 A CA 1.134 52.950 52.037 -0.369 0.000 0.638 98 A CB -0.299 18.446 19.000 -0.424 0.000 0.812 98 A HN 0.618 nan 8.150 nan 0.000 0.446 99 Y N -1.620 118.709 120.300 0.048 0.000 2.662 99 Y HA 0.339 4.893 4.550 0.006 0.000 0.358 99 Y C -2.145 173.815 175.900 0.099 0.000 1.041 99 Y CA -2.044 56.084 58.100 0.047 0.000 1.184 99 Y CB 0.947 39.412 38.460 0.008 0.000 1.114 99 Y HN 0.147 nan 8.280 nan 0.000 0.650 100 P HA -0.234 nan 4.420 nan 0.000 0.221 100 P C 1.304 178.719 177.300 0.191 0.000 1.145 100 P CA 1.567 64.775 63.100 0.178 0.000 0.795 100 P CB 0.243 32.000 31.700 0.095 0.000 0.775 101 Q N -0.388 119.518 119.800 0.177 0.000 2.297 101 Q HA -0.137 4.207 4.340 0.007 0.000 0.208 101 Q C 1.783 177.884 176.000 0.168 0.000 0.981 101 Q CA 1.106 56.999 55.803 0.150 0.000 0.876 101 Q CB -1.214 27.603 28.738 0.132 0.000 0.921 101 Q HN 0.296 nan 8.270 nan 0.000 0.446 102 L N 0.763 122.116 121.223 0.218 0.000 2.191 102 L HA -0.130 4.214 4.340 0.007 0.000 0.212 102 L C 2.266 179.334 176.870 0.330 0.000 1.103 102 L CA 0.992 55.964 54.840 0.219 0.000 0.769 102 L CB -0.427 41.716 42.059 0.139 0.000 0.908 102 L HN 0.182 nan 8.230 nan 0.000 0.438 103 K N 0.046 120.650 120.400 0.340 0.000 2.360 103 K HA -0.148 4.176 4.320 0.007 0.000 0.201 103 K C 1.777 178.564 176.600 0.311 0.000 1.046 103 K CA 0.749 57.198 56.287 0.269 0.000 0.945 103 K CB -0.107 32.478 32.500 0.141 0.000 0.750 103 K HN 0.396 nan 8.250 nan 0.000 0.464 104 E N 1.147 121.490 120.200 0.238 0.000 2.058 104 E HA -0.175 4.179 4.350 0.007 0.000 0.194 104 E C 1.624 178.452 176.600 0.379 0.000 0.997 104 E CA 1.432 57.963 56.400 0.219 0.000 0.801 104 E CB -0.010 29.763 29.700 0.121 0.000 0.746 104 E HN 0.340 nan 8.360 nan 0.000 0.450 105 K N -0.346 120.206 120.400 0.254 0.000 2.354 105 K HA 0.205 4.529 4.320 0.007 0.000 0.194 105 K C 0.397 176.964 176.600 -0.055 0.000 1.045 105 K CA 0.029 56.378 56.287 0.103 0.000 1.026 105 K CB 0.623 32.975 32.500 -0.246 0.000 0.866 105 K HN -0.026 nan 8.250 nan 0.000 0.530 106 L N 1.143 122.435 121.223 0.115 0.000 2.433 106 L HA 0.277 4.621 4.340 0.007 0.000 0.256 106 L C -0.335 176.573 176.870 0.064 0.000 1.063 106 L CA -0.700 54.166 54.840 0.044 0.000 0.922 106 L CB 0.488 42.717 42.059 0.283 0.000 1.238 106 L HN 0.266 nan 8.230 nan 0.000 0.466 107 W N 0.155 121.509 121.300 0.090 0.000 3.177 107 W HA 0.384 5.048 4.660 0.007 0.000 0.309 107 W C 1.278 177.785 176.519 -0.020 0.000 1.224 107 W CA -0.037 57.299 57.345 -0.015 0.000 1.718 107 W CB -0.164 29.289 29.460 -0.012 0.000 1.078 107 W HN 0.353 nan 8.180 nan 0.000 0.618 108 G N 0.879 109.560 108.800 -0.200 0.000 2.956 108 G HA2 0.284 4.248 3.960 0.007 0.000 0.207 108 G HA3 0.284 4.248 3.960 0.007 0.000 0.207 108 G C 1.421 176.299 174.900 -0.036 0.000 1.162 108 G CA 0.241 45.306 45.100 -0.058 0.000 0.796 108 G HN 0.918 nan 8.290 nan 0.000 0.527 109 G N -0.414 108.323 108.800 -0.104 0.000 2.136 109 G HA2 -0.245 3.719 3.960 0.007 0.000 0.242 109 G HA3 -0.245 3.719 3.960 0.007 0.000 0.242 109 G C -0.088 174.808 174.900 -0.006 0.000 0.989 109 G CA -0.020 45.006 45.100 -0.123 0.000 0.682 109 G HN 0.509 nan 8.290 nan 0.000 0.522 110 N N -0.359 118.375 118.700 0.057 0.000 2.352 110 N HA 0.434 5.178 4.740 0.007 0.000 0.291 110 N C 0.729 176.306 175.510 0.112 0.000 1.040 110 N CA -0.609 52.490 53.050 0.082 0.000 0.864 110 N CB 2.088 40.552 38.487 -0.039 0.000 1.440 110 N HN 0.077 nan 8.380 nan 0.000 0.483 111 L N 0.458 121.643 121.223 -0.063 0.000 2.298 111 L HA 0.352 4.696 4.340 0.007 0.000 0.209 111 L C -0.372 176.139 176.870 -0.598 0.000 1.084 111 L CA 0.485 54.992 54.840 -0.554 0.000 0.816 111 L CB 0.385 41.703 42.059 -1.234 0.000 0.967 111 L HN 0.439 nan 8.230 nan 0.000 0.460 112 W N 0.297 121.589 121.300 -0.013 0.000 2.639 112 W HA 0.285 4.950 4.660 0.009 0.000 0.347 112 W C 0.241 176.720 176.519 -0.066 0.000 1.067 112 W CA -0.958 56.381 57.345 -0.010 0.000 1.218 112 W CB 0.463 29.890 29.460 -0.057 0.000 1.393 112 W HN -0.123 nan 8.180 nan 0.000 0.557 113 N N 3.427 122.294 118.700 0.279 0.000 2.458 113 N HA 0.018 4.762 4.740 0.007 0.000 0.258 113 N C -1.124 174.447 175.510 0.101 0.000 1.219 113 N CA -0.977 52.128 53.050 0.092 0.000 0.902 113 N CB 1.186 39.739 38.487 0.111 0.000 1.076 113 N HN 0.164 nan 8.380 nan 0.000 0.455 114 P HA 0.013 nan 4.420 nan 0.000 0.242 114 P C -0.223 177.102 177.300 0.042 0.000 1.197 114 P CA 0.399 63.517 63.100 0.031 0.000 0.765 114 P CB 0.344 32.044 31.700 0.000 0.000 0.936 115 S N -0.136 115.589 115.700 0.041 0.000 2.681 115 S HA 0.579 5.053 4.470 0.007 0.000 0.299 115 S C -0.549 174.114 174.600 0.105 0.000 1.113 115 S CA -0.373 57.832 58.200 0.009 0.000 1.013 115 S CB 0.657 63.826 63.200 -0.052 0.000 1.076 115 S HN 0.175 nan 8.310 nan 0.000 0.534 116 Y N -1.527 118.759 120.300 -0.023 0.000 2.562 116 Y HA 0.765 5.319 4.550 0.006 0.000 0.345 116 Y C -0.724 175.166 175.900 -0.016 0.000 1.045 116 Y CA -1.366 56.737 58.100 0.005 0.000 1.028 116 Y CB 0.421 38.868 38.460 -0.023 0.000 1.297 116 Y HN 0.678 nan 8.280 nan 0.000 0.463 117 C N 5.564 124.930 119.300 0.109 0.000 2.379 117 C HA 0.861 5.325 4.460 0.007 0.000 0.323 117 C C -0.757 174.294 174.990 0.102 0.000 1.262 117 C CA -0.767 58.249 59.018 -0.004 0.000 1.581 117 C CB -0.170 27.525 27.740 -0.075 0.000 2.221 117 C HN 0.954 nan 8.230 nan 0.000 0.497 118 I N 5.933 126.562 120.570 0.099 0.000 2.692 118 I HA 0.664 4.838 4.170 0.007 0.000 0.293 118 I C -1.837 174.373 176.117 0.155 0.000 1.200 118 I CA -0.610 60.793 61.300 0.172 0.000 1.036 118 I CB 1.627 39.789 38.000 0.270 0.000 1.258 118 I HN 0.641 nan 8.210 nan 0.000 0.421 119 L N 5.600 126.947 121.223 0.208 0.000 2.401 119 L HA 0.556 4.900 4.340 0.007 0.000 0.266 119 L C 0.008 177.038 176.870 0.267 0.000 0.991 119 L CA -0.510 54.452 54.840 0.203 0.000 0.818 119 L CB 2.290 44.445 42.059 0.161 0.000 1.321 119 L HN 0.616 nan 8.230 nan 0.000 0.413 120 T N -0.430 114.249 114.554 0.209 0.000 2.919 120 T HA 0.583 4.937 4.350 0.007 0.000 0.302 120 T C -0.091 174.638 174.700 0.048 0.000 1.031 120 T CA -0.615 61.552 62.100 0.111 0.000 1.127 120 T CB 1.041 69.953 68.868 0.073 0.000 0.952 120 T HN 0.253 nan 8.240 nan 0.000 0.540 121 V N 2.784 122.677 119.914 -0.036 0.000 2.656 121 V HA 0.669 4.793 4.120 0.007 0.000 0.307 121 V C 0.030 176.091 176.094 -0.054 0.000 1.051 121 V CA -0.881 61.406 62.300 -0.021 0.000 0.893 121 V CB 2.042 33.859 31.823 -0.011 0.000 0.999 121 V HN 1.259 nan 8.190 nan 0.000 0.426 122 S N 1.771 117.450 115.700 -0.034 0.000 2.566 122 S HA 0.495 4.969 4.470 0.007 0.000 0.298 122 S C 0.602 175.178 174.600 -0.040 0.000 1.083 122 S CA -0.599 57.576 58.200 -0.041 0.000 0.978 122 S CB 2.234 65.415 63.200 -0.031 0.000 1.073 122 S HN 0.808 nan 8.310 nan 0.000 0.491 123 E N 1.327 121.498 120.200 -0.048 0.000 2.106 123 E HA -0.117 4.237 4.350 0.007 0.000 0.192 123 E C 0.078 176.655 176.600 -0.039 0.000 0.984 123 E CA 0.888 57.260 56.400 -0.046 0.000 0.806 123 E CB 0.083 29.751 29.700 -0.053 0.000 0.750 123 E HN 0.633 nan 8.360 nan 0.000 0.458 124 N N 0.333 119.009 118.700 -0.039 0.000 2.518 124 N HA 0.106 4.850 4.740 0.007 0.000 0.284 124 N C -0.320 175.180 175.510 -0.016 0.000 1.230 124 N CA 0.061 53.094 53.050 -0.029 0.000 0.941 124 N CB 1.477 39.941 38.487 -0.038 0.000 1.219 124 N HN 0.073 nan 8.380 nan 0.000 0.560 125 T N -2.675 111.876 114.554 -0.005 0.000 2.849 125 T HA 0.206 4.560 4.350 0.007 0.000 0.284 125 T C 1.302 176.010 174.700 0.013 0.000 1.004 125 T CA -0.546 61.557 62.100 0.005 0.000 1.021 125 T CB 1.667 70.540 68.868 0.009 0.000 1.013 125 T HN 0.515 nan 8.240 nan 0.000 0.527 126 R N 0.755 121.266 120.500 0.018 0.000 2.083 126 R HA -0.129 4.215 4.340 0.007 0.000 0.237 126 R C 2.486 178.805 176.300 0.032 0.000 1.137 126 R CA 1.693 57.808 56.100 0.025 0.000 0.951 126 R CB -1.119 29.196 30.300 0.026 0.000 0.851 126 R HN 0.851 nan 8.270 nan 0.000 0.434 127 A N 0.884 123.721 122.820 0.029 0.000 1.908 127 A HA -0.236 4.088 4.320 0.007 0.000 0.218 127 A C 2.088 179.698 177.584 0.043 0.000 1.181 127 A CA 1.671 53.727 52.037 0.032 0.000 0.627 127 A CB -0.485 18.530 19.000 0.025 0.000 0.818 127 A HN 0.559 nan 8.150 nan 0.000 0.445 128 Q N -0.673 119.151 119.800 0.040 0.000 2.079 128 Q HA -0.060 4.284 4.340 0.007 0.000 0.200 128 Q C 2.034 178.083 176.000 0.083 0.000 0.974 128 Q CA 1.426 57.260 55.803 0.052 0.000 0.840 128 Q CB -0.296 28.461 28.738 0.031 0.000 0.898 128 Q HN 0.741 nan 8.270 nan 0.000 0.430 129 I N 0.690 121.300 120.570 0.066 0.000 2.179 129 I HA -0.308 3.866 4.170 0.007 0.000 0.242 129 I C 2.376 178.581 176.117 0.146 0.000 1.088 129 I CA 1.305 62.661 61.300 0.094 0.000 1.357 129 I CB -0.197 37.832 38.000 0.048 0.000 1.051 129 I HN 0.252 nan 8.210 nan 0.000 0.409 130 Q N 0.367 120.223 119.800 0.093 0.000 2.084 130 Q HA -0.268 4.076 4.340 0.007 0.000 0.202 130 Q C 2.191 178.238 176.000 0.078 0.000 0.978 130 Q CA 1.487 57.336 55.803 0.077 0.000 0.844 130 Q CB -0.092 28.676 28.738 0.050 0.000 0.898 130 Q HN 0.165 nan 8.270 nan 0.000 0.426 131 K N 0.253 120.703 120.400 0.084 0.000 2.063 131 K HA -0.208 4.116 4.320 0.007 0.000 0.208 131 K C 1.743 178.400 176.600 0.094 0.000 1.048 131 K CA 1.346 57.678 56.287 0.075 0.000 0.928 131 K CB -0.517 32.028 32.500 0.076 0.000 0.713 131 K HN 0.287 nan 8.250 nan 0.000 0.442 132 Y N 0.519 120.830 120.300 0.019 0.000 2.181 132 Y HA -0.119 4.434 4.550 0.004 0.000 0.288 132 Y C 1.675 177.583 175.900 0.014 0.000 1.146 132 Y CA 1.743 59.854 58.100 0.018 0.000 1.164 132 Y CB -0.192 38.276 38.460 0.014 0.000 0.982 132 Y HN 0.017 nan 8.280 nan 0.000 0.515 133 I N 0.349 120.922 120.570 0.005 0.000 2.248 133 I HA -0.307 3.867 4.170 0.007 0.000 0.248 133 I C 2.148 178.179 176.117 -0.144 0.000 1.107 133 I CA 1.475 62.722 61.300 -0.088 0.000 1.373 133 I CB -0.379 37.645 38.000 0.040 0.000 1.055 133 I HN 0.281 nan 8.210 nan 0.000 0.418 134 E N 0.561 120.710 120.200 -0.084 0.000 2.106 134 E HA -0.158 4.196 4.350 0.007 0.000 0.192 134 E C 2.367 178.905 176.600 -0.104 0.000 0.984 134 E CA 1.643 58.002 56.400 -0.069 0.000 0.806 134 E CB -0.416 29.269 29.700 -0.025 0.000 0.750 134 E HN 0.559 nan 8.360 nan 0.000 0.458 135 S N -0.058 115.555 115.700 -0.145 0.000 2.423 135 S HA -0.141 4.333 4.470 0.007 0.000 0.231 135 S C 0.581 175.050 174.600 -0.219 0.000 1.014 135 S CA 0.584 58.698 58.200 -0.143 0.000 0.965 135 S CB 0.031 63.168 63.200 -0.104 0.000 0.785 135 S HN 0.254 nan 8.310 nan 0.000 0.495 136 Q N 0.000 119.590 119.800 -0.351 0.000 2.315 136 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 136 Q CA 0.000 55.614 55.803 -0.316 0.000 1.022 136 Q CB 0.000 28.640 28.738 -0.163 0.000 1.108 136 Q HN 0.000 nan 8.270 nan 0.000 0.481