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_E DATA FIRST_RESID -2 DATA SEQUENCE GSHMTYVILP LEMKKGRGYV YQLEYHLIWC VKYRHQVLVG EVADGLKDIL DATA SEQUENCE RDIAAQNGLE VITMEVMPDH VHLLLSATPQ QAIPDFVKAL KGASARRMFV DATA SEQUENCE AYPQLKEKLW GGNLWNPSYC ILTVSENTRA QIQKYIESQH D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 -2 G C 0.000 174.928 174.900 0.047 0.000 0.946 -2 G CA 0.000 45.112 45.100 0.021 0.000 0.502 -1 S N 1.147 116.874 115.700 0.046 0.000 2.642 -1 S HA 0.266 4.736 4.470 -0.001 0.000 0.308 -1 S C 0.001 174.671 174.600 0.117 0.000 1.255 -1 S CA 0.420 58.654 58.200 0.056 0.000 1.057 -1 S CB 0.697 63.915 63.200 0.030 0.000 0.785 -1 S HN 1.504 nan 8.310 nan 0.000 0.500 0 H N 1.972 121.030 119.070 -0.020 0.000 3.149 0 H HA 0.489 5.045 4.556 -0.001 0.000 0.334 0 H C -1.031 174.265 175.328 -0.052 0.000 1.000 0 H CA -0.714 55.321 56.048 -0.022 0.000 1.415 0 H CB 0.852 30.605 29.762 -0.015 0.000 1.819 0 H HN 0.691 nan 8.280 nan 0.000 0.486 1 M N 4.400 123.713 119.600 -0.478 0.000 2.146 1 M HA 0.401 4.880 4.480 -0.001 0.000 0.357 1 M C -0.886 174.954 176.300 -0.768 0.000 1.261 1 M CA 0.366 55.358 55.300 -0.513 0.000 1.106 1 M CB 0.566 32.970 32.600 -0.326 0.000 1.612 1 M HN 0.697 nan 8.290 nan 0.000 0.470 2 T N 4.520 118.671 114.554 -0.672 0.000 2.930 2 T HA 0.668 5.018 4.350 -0.001 0.000 0.290 2 T C -1.413 172.918 174.700 -0.615 0.000 1.052 2 T CA -0.311 61.516 62.100 -0.454 0.000 1.017 2 T CB 0.968 69.732 68.868 -0.172 0.000 1.137 2 T HN 0.473 nan 8.240 nan 0.000 0.511 3 Y N -0.416 119.863 120.300 -0.035 0.000 2.570 3 Y HA 0.694 5.244 4.550 0.001 0.000 0.345 3 Y C -0.400 175.507 175.900 0.010 0.000 1.014 3 Y CA -1.018 57.078 58.100 -0.007 0.000 1.063 3 Y CB 1.846 40.303 38.460 -0.005 0.000 1.272 3 Y HN 0.291 nan 8.280 nan 0.000 0.477 4 V N 3.532 123.549 119.914 0.171 0.000 2.709 4 V HA 0.453 4.573 4.120 -0.001 0.000 0.308 4 V C -0.838 175.317 176.094 0.103 0.000 1.062 4 V CA -0.825 61.536 62.300 0.102 0.000 0.901 4 V CB 1.820 33.676 31.823 0.056 0.000 1.003 4 V HN 0.476 nan 8.190 nan 0.000 0.425 5 I N 5.333 125.945 120.570 0.070 0.000 2.385 5 I HA 0.600 4.769 4.170 -0.001 0.000 0.294 5 I C -0.281 175.853 176.117 0.029 0.000 0.988 5 I CA -0.129 61.202 61.300 0.051 0.000 1.265 5 I CB 1.118 39.141 38.000 0.037 0.000 1.388 5 I HN 0.314 nan 8.210 nan 0.000 0.480 6 L N 5.486 126.719 121.223 0.017 0.000 2.434 6 L HA 0.552 4.892 4.340 -0.001 0.000 0.260 6 L C -2.392 174.470 176.870 -0.013 0.000 0.983 6 L CA -1.681 53.158 54.840 -0.002 0.000 0.820 6 L CB 2.251 44.302 42.059 -0.013 0.000 1.361 6 L HN 0.395 nan 8.230 nan 0.000 0.410 7 P HA 0.225 nan 4.420 nan 0.000 0.271 7 P C -1.030 176.249 177.300 -0.036 0.000 1.220 7 P CA -0.324 62.762 63.100 -0.023 0.000 0.768 7 P CB 0.632 32.319 31.700 -0.022 0.000 0.848 8 L N 4.070 125.270 121.223 -0.039 0.000 2.283 8 L HA 0.239 4.579 4.340 -0.001 0.000 0.281 8 L C -0.196 176.642 176.870 -0.054 0.000 1.033 8 L CA -0.034 54.774 54.840 -0.053 0.000 0.848 8 L CB 0.334 42.361 42.059 -0.053 0.000 1.226 8 L HN 0.252 nan 8.230 nan 0.000 0.429 9 E N 6.832 126.996 120.200 -0.060 0.000 2.261 9 E HA 0.310 4.660 4.350 -0.001 0.000 0.239 9 E C -0.624 175.925 176.600 -0.086 0.000 0.991 9 E CA 0.015 56.376 56.400 -0.065 0.000 0.847 9 E CB 0.705 30.372 29.700 -0.055 0.000 1.223 9 E HN 0.629 nan 8.360 nan 0.000 0.446 10 M N 0.903 120.441 119.600 -0.104 0.000 2.654 10 M HA 0.370 4.850 4.480 -0.001 0.000 0.310 10 M C 0.090 176.259 176.300 -0.219 0.000 1.211 10 M CA -1.065 54.145 55.300 -0.151 0.000 0.947 10 M CB 1.379 33.902 32.600 -0.129 0.000 1.647 10 M HN -0.131 nan 8.290 nan 0.000 0.481 11 K N 1.424 121.582 120.400 -0.402 0.000 2.185 11 K HA 0.392 4.712 4.320 -0.001 0.000 0.271 11 K C -0.921 175.361 176.600 -0.531 0.000 1.013 11 K CA -0.078 55.874 56.287 -0.558 0.000 0.943 11 K CB 0.803 32.705 32.500 -0.997 0.000 0.998 11 K HN 0.354 nan 8.250 nan 0.000 0.468 12 K N 0.484 120.736 120.400 -0.246 0.000 2.375 12 K HA 0.689 5.009 4.320 -0.001 0.000 0.249 12 K C -0.342 176.315 176.600 0.094 0.000 0.942 12 K CA -1.072 55.183 56.287 -0.054 0.000 0.806 12 K CB 2.277 34.745 32.500 -0.053 0.000 1.227 12 K HN 0.735 nan 8.250 nan 0.000 0.430 13 G N 0.350 109.197 108.800 0.078 0.000 2.866 13 G HA2 0.230 4.190 3.960 -0.001 0.000 0.289 13 G HA3 0.230 4.190 3.960 -0.001 0.000 0.289 13 G C 0.228 174.859 174.900 -0.448 0.000 1.396 13 G CA -0.484 44.562 45.100 -0.091 0.000 0.848 13 G HN 0.524 nan 8.290 nan 0.000 0.515 14 R N -0.386 119.795 120.500 -0.533 0.000 2.154 14 R HA -0.028 4.312 4.340 -0.001 0.000 0.236 14 R C 1.663 177.714 176.300 -0.414 0.000 1.121 14 R CA 2.654 58.524 56.100 -0.384 0.000 0.915 14 R CB -0.954 29.199 30.300 -0.245 0.000 0.856 14 R HN 0.739 nan 8.270 nan 0.000 0.431 15 G N -1.395 107.022 108.800 -0.638 0.000 4.547 15 G HA2 0.391 4.351 3.960 -0.001 0.000 0.301 15 G HA3 0.391 4.351 3.960 -0.001 0.000 0.301 15 G C -1.302 173.523 174.900 -0.126 0.000 1.240 15 G CA -0.037 44.903 45.100 -0.267 0.000 0.970 15 G HN 0.386 nan 8.290 nan 0.000 0.574 16 Y N -2.796 117.558 120.300 0.090 0.000 2.521 16 Y HA 0.633 5.182 4.550 -0.001 0.000 0.326 16 Y C -1.226 174.792 175.900 0.195 0.000 1.176 16 Y CA -1.884 56.293 58.100 0.129 0.000 1.079 16 Y CB 0.712 39.247 38.460 0.125 0.000 1.341 16 Y HN -0.049 nan 8.280 nan 0.000 0.456 17 V N 3.983 124.105 119.914 0.347 0.000 2.555 17 V HA 0.743 4.863 4.120 -0.001 0.000 0.302 17 V C -0.932 175.333 176.094 0.285 0.000 1.038 17 V CA -0.831 61.595 62.300 0.209 0.000 0.887 17 V CB 1.180 33.047 31.823 0.073 0.000 0.991 17 V HN 0.910 nan 8.190 nan 0.000 0.434 18 Y N 1.706 122.060 120.300 0.091 0.000 2.705 18 Y HA 0.822 5.372 4.550 -0.001 0.000 0.332 18 Y C -0.938 174.972 175.900 0.017 0.000 1.221 18 Y CA -1.138 56.991 58.100 0.049 0.000 1.059 18 Y CB 1.841 40.330 38.460 0.048 0.000 1.298 18 Y HN 0.383 nan 8.280 nan 0.000 0.459 19 Q N 2.271 122.161 119.800 0.151 0.000 3.025 19 Q HA 0.394 4.733 4.340 -0.001 0.000 0.216 19 Q C -2.225 173.816 176.000 0.068 0.000 0.828 19 Q CA -0.116 55.715 55.803 0.046 0.000 0.806 19 Q CB 1.652 30.369 28.738 -0.034 0.000 1.423 19 Q HN 0.881 nan 8.270 nan 0.000 0.455 20 L N 2.053 123.349 121.223 0.123 0.000 2.316 20 L HA 0.581 4.921 4.340 -0.001 0.000 0.280 20 L C 0.039 176.817 176.870 -0.153 0.000 1.006 20 L CA -0.390 54.418 54.840 -0.054 0.000 0.836 20 L CB 1.576 43.656 42.059 0.036 0.000 1.221 20 L HN 0.269 nan 8.230 nan 0.000 0.418 21 E N 2.550 122.556 120.200 -0.322 0.000 2.256 21 E HA 0.603 4.953 4.350 -0.001 0.000 0.267 21 E C -1.718 174.654 176.600 -0.379 0.000 0.892 21 E CA -0.820 55.450 56.400 -0.216 0.000 0.775 21 E CB 2.671 32.319 29.700 -0.087 0.000 1.207 21 E HN 0.293 nan 8.360 nan 0.000 0.420 22 Y N -0.149 120.197 120.300 0.077 0.000 2.442 22 Y HA 0.233 4.783 4.550 -0.000 0.000 0.344 22 Y C -0.491 175.523 175.900 0.190 0.000 0.976 22 Y CA -0.891 57.297 58.100 0.146 0.000 1.040 22 Y CB 1.653 40.235 38.460 0.203 0.000 1.228 22 Y HN 0.549 nan 8.280 nan 0.000 0.451 23 H N 3.951 123.172 119.070 0.253 0.000 2.690 23 H HA 0.484 5.040 4.556 -0.001 0.000 0.289 23 H C -1.520 173.946 175.328 0.230 0.000 1.089 23 H CA -0.845 55.318 56.048 0.192 0.000 1.299 23 H CB 0.799 30.649 29.762 0.146 0.000 1.405 23 H HN 0.589 nan 8.280 nan 0.000 0.463 24 L N 7.214 128.665 121.223 0.381 0.000 2.322 24 L HA 0.487 4.827 4.340 -0.001 0.000 0.281 24 L C -1.388 175.581 176.870 0.166 0.000 1.014 24 L CA -0.495 54.515 54.840 0.284 0.000 0.815 24 L CB 1.091 43.371 42.059 0.369 0.000 1.247 24 L HN 0.593 nan 8.230 nan 0.000 0.421 25 I N 4.369 124.989 120.570 0.083 0.000 2.647 25 I HA 0.599 4.769 4.170 -0.001 0.000 0.295 25 I C -1.474 174.695 176.117 0.088 0.000 1.078 25 I CA -0.519 60.701 61.300 -0.134 0.000 1.048 25 I CB 1.833 39.653 38.000 -0.300 0.000 1.239 25 I HN 0.812 nan 8.210 nan 0.000 0.421 26 W N 4.336 125.528 121.300 -0.180 0.000 3.213 26 W HA 0.766 5.426 4.660 0.000 0.000 0.318 26 W C -1.865 174.595 176.519 -0.099 0.000 1.248 26 W CA -0.767 56.482 57.345 -0.159 0.000 1.187 26 W CB 0.301 29.606 29.460 -0.259 0.000 1.403 26 W HN 0.429 nan 8.180 nan 0.000 0.556 27 C N 1.157 120.588 119.300 0.219 0.000 2.423 27 C HA 0.772 5.231 4.460 -0.001 0.000 0.378 27 C C 0.492 175.741 174.990 0.431 0.000 1.244 27 C CA -0.653 58.498 59.018 0.221 0.000 1.978 27 C CB 1.514 29.323 27.740 0.115 0.000 2.252 27 C HN 0.540 nan 8.230 nan 0.000 0.526 28 V N 1.855 121.986 119.914 0.363 0.000 2.732 28 V HA 0.206 4.326 4.120 -0.001 0.000 0.297 28 V C 0.274 176.444 176.094 0.127 0.000 1.060 28 V CA -0.209 62.296 62.300 0.341 0.000 1.038 28 V CB 1.150 33.108 31.823 0.227 0.000 1.003 28 V HN 0.797 nan 8.190 nan 0.000 0.481 29 K N 3.483 123.885 120.400 0.003 0.000 2.489 29 K HA 0.024 4.344 4.320 -0.001 0.000 0.278 29 K C -0.084 176.266 176.600 -0.417 0.000 1.000 29 K CA 0.646 56.731 56.287 -0.335 0.000 1.012 29 K CB -0.590 31.606 32.500 -0.508 0.000 0.903 29 K HN 0.603 nan 8.250 nan 0.000 0.485 30 Y N 1.155 121.365 120.300 -0.151 0.000 4.753 30 Y HA -0.393 4.156 4.550 -0.001 0.000 0.232 30 Y C 0.726 176.438 175.900 -0.314 0.000 1.029 30 Y CA 0.787 58.697 58.100 -0.316 0.000 1.996 30 Y CB -1.819 36.266 38.460 -0.626 0.000 1.602 30 Y HN 0.855 nan 8.280 nan 0.000 0.621 31 R N 0.443 120.906 120.500 -0.061 0.000 3.627 31 R HA -0.212 4.128 4.340 -0.001 0.000 0.281 31 R C -0.571 175.771 176.300 0.070 0.000 1.140 31 R CA 0.747 56.860 56.100 0.021 0.000 0.761 31 R CB -1.308 29.004 30.300 0.020 0.000 1.181 31 R HN 0.509 nan 8.270 nan 0.000 0.472 32 H N 1.432 120.574 119.070 0.120 0.000 2.929 32 H HA 0.020 4.576 4.556 -0.001 0.000 0.317 32 H C 0.401 175.774 175.328 0.075 0.000 1.031 32 H CA 0.363 56.470 56.048 0.099 0.000 1.466 32 H CB 0.677 30.501 29.762 0.103 0.000 1.482 32 H HN 0.317 nan 8.280 nan 0.000 0.561 33 Q N 3.580 123.502 119.800 0.203 0.000 3.026 33 Q HA 0.083 4.423 4.340 -0.001 0.000 0.258 33 Q C 1.134 177.176 176.000 0.071 0.000 1.388 33 Q CA -0.220 55.653 55.803 0.117 0.000 1.000 33 Q CB 0.297 29.091 28.738 0.093 0.000 1.634 33 Q HN 0.520 nan 8.270 nan 0.000 0.571 34 V N -1.735 118.215 119.914 0.060 0.000 3.565 34 V HA 0.120 4.240 4.120 -0.001 0.000 0.260 34 V C 0.816 176.884 176.094 -0.043 0.000 1.231 34 V CA 0.145 62.444 62.300 -0.002 0.000 1.100 34 V CB -0.048 31.764 31.823 -0.019 0.000 0.807 34 V HN 0.452 nan 8.190 nan 0.000 0.454 35 L N 4.189 125.401 121.223 -0.019 0.000 2.376 35 L HA 0.411 4.751 4.340 -0.001 0.000 0.250 35 L C -0.177 176.660 176.870 -0.053 0.000 1.335 35 L CA -0.029 54.786 54.840 -0.041 0.000 1.214 35 L CB -0.246 41.816 42.059 0.006 0.000 1.395 35 L HN 0.426 nan 8.230 nan 0.000 0.424 36 V N -1.919 117.949 119.914 -0.077 0.000 3.078 36 V HA 0.992 5.112 4.120 -0.001 0.000 0.311 36 V C 0.685 176.727 176.094 -0.086 0.000 1.138 36 V CA -0.085 62.176 62.300 -0.064 0.000 1.007 36 V CB 1.258 33.057 31.823 -0.040 0.000 1.045 36 V HN 0.613 nan 8.190 nan 0.000 0.432 37 G N 1.242 110.005 108.800 -0.061 0.000 2.596 37 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.295 37 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.295 37 G C 0.858 175.714 174.900 -0.073 0.000 1.240 37 G CA 1.118 46.184 45.100 -0.056 0.000 0.985 37 G HN 1.386 nan 8.290 nan 0.000 0.555 38 E N -0.165 119.990 120.200 -0.075 0.000 2.204 38 E HA -0.054 4.296 4.350 -0.001 0.000 0.195 38 E C 2.730 179.204 176.600 -0.209 0.000 0.990 38 E CA 1.567 57.930 56.400 -0.062 0.000 0.821 38 E CB -0.167 29.542 29.700 0.015 0.000 0.750 38 E HN 0.418 nan 8.360 nan 0.000 0.477 39 V N 1.100 120.774 119.914 -0.400 0.000 2.358 39 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 39 V C 2.498 178.413 176.094 -0.298 0.000 1.047 39 V CA 1.761 63.654 62.300 -0.677 0.000 1.035 39 V CB -0.863 30.644 31.823 -0.527 0.000 0.658 39 V HN 0.371 nan 8.190 nan 0.000 0.452 40 A N 0.127 122.852 122.820 -0.159 0.000 1.877 40 A HA -0.238 4.082 4.320 -0.001 0.000 0.216 40 A C 2.021 179.590 177.584 -0.024 0.000 1.186 40 A CA 1.970 53.967 52.037 -0.068 0.000 0.620 40 A CB -0.652 18.314 19.000 -0.057 0.000 0.822 40 A HN 0.535 nan 8.150 nan 0.000 0.443 41 D N -0.213 120.174 120.400 -0.022 0.000 2.104 41 D HA -0.109 4.530 4.640 -0.001 0.000 0.194 41 D C 2.081 178.421 176.300 0.068 0.000 0.994 41 D CA 1.582 55.595 54.000 0.021 0.000 0.830 41 D CB -0.811 40.005 40.800 0.026 0.000 0.959 41 D HN 0.443 nan 8.370 nan 0.000 0.452 42 G N 1.045 109.911 108.800 0.110 0.000 2.418 42 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.217 42 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.217 42 G C 1.626 176.641 174.900 0.192 0.000 1.158 42 G CA 0.627 45.867 45.100 0.234 0.000 0.771 42 G HN 0.235 nan 8.290 nan 0.000 0.545 43 L N 0.756 122.067 121.223 0.146 0.000 2.046 43 L HA 0.025 4.365 4.340 -0.001 0.000 0.208 43 L C 2.690 179.646 176.870 0.143 0.000 1.077 43 L CA 1.972 56.912 54.840 0.166 0.000 0.747 43 L CB -0.551 41.608 42.059 0.166 0.000 0.896 43 L HN 0.139 nan 8.230 nan 0.000 0.432 44 K N -0.418 120.039 120.400 0.094 0.000 2.063 44 K HA -0.178 4.142 4.320 -0.001 0.000 0.208 44 K C 1.788 178.433 176.600 0.076 0.000 1.048 44 K CA 1.647 57.977 56.287 0.071 0.000 0.928 44 K CB -0.433 32.090 32.500 0.040 0.000 0.713 44 K HN 0.439 nan 8.250 nan 0.000 0.442 45 D N 1.078 121.526 120.400 0.080 0.000 2.097 45 D HA -0.140 4.500 4.640 -0.001 0.000 0.195 45 D C 2.017 178.364 176.300 0.079 0.000 0.989 45 D CA 1.077 55.120 54.000 0.071 0.000 0.827 45 D CB -0.282 40.561 40.800 0.072 0.000 0.966 45 D HN 0.197 nan 8.370 nan 0.000 0.456 46 I N 0.761 121.393 120.570 0.103 0.000 2.142 46 I HA -0.246 3.924 4.170 -0.001 0.000 0.240 46 I C 2.564 178.747 176.117 0.110 0.000 1.078 46 I CA 0.739 62.103 61.300 0.108 0.000 1.343 46 I CB -0.242 37.841 38.000 0.138 0.000 1.046 46 I HN -0.029 nan 8.210 nan 0.000 0.405 47 L N 0.228 121.531 121.223 0.133 0.000 2.012 47 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 47 L C 2.829 179.750 176.870 0.085 0.000 1.073 47 L CA 1.577 56.497 54.840 0.133 0.000 0.748 47 L CB -0.655 41.501 42.059 0.161 0.000 0.891 47 L HN 0.203 nan 8.230 nan 0.000 0.431 48 R N -0.231 120.310 120.500 0.068 0.000 2.105 48 R HA -0.214 4.126 4.340 -0.001 0.000 0.239 48 R C 1.902 178.225 176.300 0.039 0.000 1.135 48 R CA 1.822 57.949 56.100 0.045 0.000 0.967 48 R CB -0.436 29.886 30.300 0.037 0.000 0.861 48 R HN 0.393 nan 8.270 nan 0.000 0.442 49 D N 0.645 121.073 120.400 0.046 0.000 2.097 49 D HA -0.098 4.542 4.640 -0.001 0.000 0.197 49 D C 1.807 178.129 176.300 0.036 0.000 0.984 49 D CA 1.052 55.075 54.000 0.039 0.000 0.826 49 D CB 0.038 40.864 40.800 0.042 0.000 0.973 49 D HN 0.105 nan 8.370 nan 0.000 0.460 50 I N 0.578 121.175 120.570 0.045 0.000 2.163 50 I HA -0.264 3.906 4.170 -0.001 0.000 0.243 50 I C 2.534 178.666 176.117 0.024 0.000 1.085 50 I CA 1.115 62.437 61.300 0.038 0.000 1.347 50 I CB -0.458 37.572 38.000 0.048 0.000 1.044 50 I HN 0.056 nan 8.210 nan 0.000 0.408 51 A N 0.936 123.770 122.820 0.023 0.000 1.883 51 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 51 A C 2.576 180.161 177.584 0.002 0.000 1.186 51 A CA 2.212 54.250 52.037 0.002 0.000 0.624 51 A CB -1.015 17.986 19.000 0.002 0.000 0.822 51 A HN 0.448 nan 8.150 nan 0.000 0.444 52 A N -0.791 122.036 122.820 0.012 0.000 1.908 52 A HA -0.245 4.075 4.320 -0.001 0.000 0.218 52 A C 2.111 179.703 177.584 0.013 0.000 1.181 52 A CA 1.766 53.810 52.037 0.012 0.000 0.627 52 A CB -0.672 18.338 19.000 0.016 0.000 0.818 52 A HN 0.676 nan 8.150 nan 0.000 0.445 53 Q N -0.413 119.396 119.800 0.015 0.000 2.170 53 Q HA -0.103 4.237 4.340 -0.001 0.000 0.203 53 Q C 1.030 177.038 176.000 0.013 0.000 0.976 53 Q CA 1.327 57.139 55.803 0.015 0.000 0.858 53 Q CB -0.174 28.574 28.738 0.017 0.000 0.907 53 Q HN 0.698 nan 8.270 nan 0.000 0.433 54 N N -0.763 117.943 118.700 0.010 0.000 2.230 54 N HA 0.067 4.807 4.740 -0.001 0.000 0.202 54 N C 0.268 175.781 175.510 0.005 0.000 1.119 54 N CA 0.587 53.643 53.050 0.010 0.000 0.851 54 N CB 1.200 39.694 38.487 0.011 0.000 0.990 54 N HN 0.287 nan 8.380 nan 0.000 0.497 55 G N 1.660 110.463 108.800 0.006 0.000 2.246 55 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.273 55 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.273 55 G C -0.208 174.688 174.900 -0.006 0.000 1.055 55 G CA 0.083 45.189 45.100 0.009 0.000 0.851 55 G HN 0.244 nan 8.290 nan 0.000 0.500 56 L N 0.016 121.220 121.223 -0.031 0.000 2.296 56 L HA 0.499 4.839 4.340 -0.001 0.000 0.286 56 L C 0.623 177.468 176.870 -0.042 0.000 1.023 56 L CA -0.734 54.062 54.840 -0.073 0.000 0.812 56 L CB 1.723 43.692 42.059 -0.149 0.000 1.223 56 L HN 0.332 nan 8.230 nan 0.000 0.421 57 E N 2.837 123.020 120.200 -0.029 0.000 2.229 57 E HA 0.290 4.640 4.350 -0.001 0.000 0.283 57 E C -1.211 175.378 176.600 -0.019 0.000 1.030 57 E CA -0.667 55.727 56.400 -0.011 0.000 0.836 57 E CB 1.483 31.186 29.700 0.006 0.000 1.068 57 E HN 0.303 nan 8.360 nan 0.000 0.401 58 V N 7.309 127.216 119.914 -0.011 0.000 2.385 58 V HA 0.058 4.178 4.120 -0.001 0.000 0.269 58 V C 1.110 177.200 176.094 -0.007 0.000 1.043 58 V CA -0.402 61.894 62.300 -0.007 0.000 0.906 58 V CB 0.907 32.731 31.823 0.002 0.000 0.995 58 V HN 0.784 nan 8.190 nan 0.000 0.467 59 I N 2.985 123.550 120.570 -0.009 0.000 2.429 59 I HA 0.103 4.272 4.170 -0.001 0.000 0.247 59 I C 0.945 177.048 176.117 -0.023 0.000 1.099 59 I CA 1.186 62.477 61.300 -0.016 0.000 1.422 59 I CB -0.240 37.748 38.000 -0.020 0.000 1.112 59 I HN 0.548 nan 8.210 nan 0.000 0.430 60 T N 2.406 116.946 114.554 -0.023 0.000 2.952 60 T HA 0.543 4.893 4.350 -0.001 0.000 0.305 60 T C -0.624 174.064 174.700 -0.021 0.000 1.064 60 T CA -0.363 61.716 62.100 -0.034 0.000 1.008 60 T CB 2.728 71.558 68.868 -0.064 0.000 1.078 60 T HN 0.033 nan 8.240 nan 0.000 0.459 61 M N 2.948 122.533 119.600 -0.025 0.000 2.224 61 M HA 0.620 5.100 4.480 -0.001 0.000 0.281 61 M C -1.956 174.321 176.300 -0.039 0.000 1.025 61 M CA -0.523 54.762 55.300 -0.026 0.000 0.954 61 M CB 1.729 34.320 32.600 -0.015 0.000 1.639 61 M HN 0.478 nan 8.290 nan 0.000 0.461 62 E N 3.268 123.441 120.200 -0.045 0.000 2.241 62 E HA 0.537 4.887 4.350 -0.001 0.000 0.263 62 E C -1.768 174.769 176.600 -0.105 0.000 0.882 62 E CA -0.370 55.996 56.400 -0.057 0.000 0.769 62 E CB 2.365 32.038 29.700 -0.045 0.000 1.185 62 E HN 0.493 nan 8.360 nan 0.000 0.415 63 V N 5.227 125.073 119.914 -0.112 0.000 2.347 63 V HA 0.417 4.537 4.120 -0.001 0.000 0.280 63 V C -0.268 175.727 176.094 -0.165 0.000 1.021 63 V CA -0.638 61.572 62.300 -0.151 0.000 0.847 63 V CB 0.943 32.716 31.823 -0.084 0.000 0.990 63 V HN 0.726 nan 8.190 nan 0.000 0.444 64 M N 7.765 127.194 119.600 -0.284 0.000 2.444 64 M HA 0.467 4.946 4.480 -0.001 0.000 0.319 64 M C -1.221 174.991 176.300 -0.147 0.000 1.183 64 M CA -2.317 52.826 55.300 -0.261 0.000 1.032 64 M CB 1.169 33.453 32.600 -0.526 0.000 1.569 64 M HN 0.222 nan 8.290 nan 0.000 0.468 65 P HA -0.201 nan 4.420 nan 0.000 0.217 65 P C -0.147 177.182 177.300 0.049 0.000 1.148 65 P CA 1.763 64.864 63.100 0.001 0.000 0.834 65 P CB 0.016 31.730 31.700 0.023 0.000 0.783 66 D N -2.855 117.598 120.400 0.088 0.000 2.500 66 D HA 0.029 4.668 4.640 -0.001 0.000 0.217 66 D C 0.810 177.246 176.300 0.227 0.000 1.159 66 D CA -0.210 53.891 54.000 0.168 0.000 0.828 66 D CB -0.468 40.440 40.800 0.181 0.000 1.039 66 D HN 0.361 nan 8.370 nan 0.000 0.512 67 H N -2.168 116.891 119.070 -0.017 0.000 2.987 67 H HA 0.562 5.117 4.556 -0.001 0.000 0.316 67 H C -1.956 173.189 175.328 -0.304 0.000 1.380 67 H CA -0.869 55.084 56.048 -0.157 0.000 1.160 67 H CB 0.638 30.289 29.762 -0.185 0.000 1.865 67 H HN -0.188 nan 8.280 nan 0.000 0.521 68 V N 1.594 121.114 119.914 -0.657 0.000 2.769 68 V HA 0.340 4.460 4.120 -0.001 0.000 0.312 68 V C -0.413 175.229 176.094 -0.753 0.000 1.061 68 V CA -0.668 61.143 62.300 -0.814 0.000 0.931 68 V CB 1.868 32.907 31.823 -1.306 0.000 1.010 68 V HN 0.754 nan 8.190 nan 0.000 0.433 69 H N 4.584 123.436 119.070 -0.363 0.000 2.727 69 H HA 0.625 5.181 4.556 -0.000 0.000 0.330 69 H C -1.149 174.113 175.328 -0.110 0.000 0.986 69 H CA -0.274 55.703 56.048 -0.117 0.000 1.251 69 H CB 1.917 31.692 29.762 0.022 0.000 1.493 69 H HN 0.401 nan 8.280 nan 0.000 0.515 70 L N 3.632 124.910 121.223 0.092 0.000 2.370 70 L HA 0.382 4.722 4.340 -0.001 0.000 0.266 70 L C -0.821 176.147 176.870 0.163 0.000 1.002 70 L CA -1.160 53.731 54.840 0.085 0.000 0.818 70 L CB 2.704 44.818 42.059 0.091 0.000 1.325 70 L HN 0.252 nan 8.230 nan 0.000 0.418 71 L N 3.508 124.777 121.223 0.078 0.000 2.377 71 L HA 0.562 4.901 4.340 -0.001 0.000 0.270 71 L C -1.104 175.795 176.870 0.049 0.000 0.991 71 L CA 0.059 54.938 54.840 0.066 0.000 0.851 71 L CB 1.234 43.278 42.059 -0.026 0.000 1.218 71 L HN 0.397 nan 8.230 nan 0.000 0.420 72 L N 2.544 123.812 121.223 0.076 0.000 2.334 72 L HA 0.692 5.032 4.340 -0.001 0.000 0.272 72 L C 0.160 177.061 176.870 0.050 0.000 1.020 72 L CA -0.652 54.195 54.840 0.011 0.000 0.812 72 L CB 1.946 43.931 42.059 -0.123 0.000 1.264 72 L HN 0.561 nan 8.230 nan 0.000 0.439 73 S N 0.622 116.330 115.700 0.014 0.000 2.473 73 S HA 0.875 5.345 4.470 -0.001 0.000 0.307 73 S C -0.719 173.911 174.600 0.051 0.000 1.094 73 S CA -0.301 57.930 58.200 0.051 0.000 1.070 73 S CB 1.389 64.612 63.200 0.039 0.000 1.019 73 S HN 0.739 nan 8.310 nan 0.000 0.480 74 A N 2.705 125.600 122.820 0.125 0.000 2.530 74 A HA 0.881 5.201 4.320 -0.001 0.000 0.288 74 A C 0.048 177.678 177.584 0.077 0.000 1.172 74 A CA -0.659 51.428 52.037 0.084 0.000 0.733 74 A CB 0.987 20.012 19.000 0.041 0.000 1.320 74 A HN 0.904 nan 8.150 nan 0.000 0.419 75 T N -1.921 112.585 114.554 -0.080 0.000 2.902 75 T HA 0.541 4.891 4.350 -0.001 0.000 0.280 75 T C -2.162 172.266 174.700 -0.453 0.000 0.992 75 T CA -1.475 60.341 62.100 -0.475 0.000 1.015 75 T CB 1.003 69.691 68.868 -0.300 0.000 1.044 75 T HN 0.210 nan 8.240 nan 0.000 0.520 76 P HA -0.023 nan 4.420 nan 0.000 0.220 76 P C 1.169 178.288 177.300 -0.301 0.000 1.148 76 P CA 0.809 63.630 63.100 -0.466 0.000 0.803 76 P CB 0.021 31.319 31.700 -0.670 0.000 0.782 77 Q N -1.090 118.521 119.800 -0.315 0.000 2.432 77 Q HA 0.013 4.353 4.340 -0.001 0.000 0.205 77 Q C 0.575 176.527 176.000 -0.081 0.000 0.945 77 Q CA 0.660 56.359 55.803 -0.173 0.000 0.924 77 Q CB -0.469 28.184 28.738 -0.142 0.000 1.016 77 Q HN 0.425 nan 8.270 nan 0.000 0.503 78 Q N 0.636 120.410 119.800 -0.043 0.000 2.490 78 Q HA 0.471 4.811 4.340 -0.001 0.000 0.226 78 Q C -0.794 175.254 176.000 0.079 0.000 1.132 78 Q CA -0.495 55.343 55.803 0.058 0.000 0.928 78 Q CB 0.922 29.730 28.738 0.117 0.000 1.299 78 Q HN 0.212 nan 8.270 nan 0.000 0.528 79 A N 2.669 125.460 122.820 -0.047 0.000 2.511 79 A HA 0.066 4.385 4.320 -0.001 0.000 0.242 79 A C 1.029 178.317 177.584 -0.494 0.000 1.069 79 A CA -0.153 51.778 52.037 -0.178 0.000 0.763 79 A CB 0.187 19.093 19.000 -0.156 0.000 1.001 79 A HN 0.928 nan 8.150 nan 0.000 0.498 80 I N 2.579 122.732 120.570 -0.695 0.000 2.118 80 I HA -0.214 3.955 4.170 -0.001 0.000 0.241 80 I C -0.572 174.839 176.117 -1.177 0.000 1.070 80 I CA 1.905 62.401 61.300 -1.340 0.000 1.327 80 I CB -1.183 36.383 38.000 -0.724 0.000 1.034 80 I HN 0.501 nan 8.210 nan 0.000 0.405 81 P HA -0.145 nan 4.420 nan 0.000 0.216 81 P C 0.929 177.965 177.300 -0.441 0.000 1.150 81 P CA 1.466 64.284 63.100 -0.469 0.000 0.837 81 P CB -0.056 31.500 31.700 -0.241 0.000 0.786 82 D N -0.648 119.521 120.400 -0.385 0.000 2.084 82 D HA -0.156 4.484 4.640 -0.001 0.000 0.194 82 D C 1.725 177.909 176.300 -0.193 0.000 0.990 82 D CA 1.237 55.097 54.000 -0.234 0.000 0.826 82 D CB -1.014 39.700 40.800 -0.143 0.000 0.971 82 D HN 0.285 nan 8.370 nan 0.000 0.453 83 F N 0.427 120.253 119.950 -0.208 0.000 2.407 83 F HA 0.018 4.545 4.527 -0.001 0.000 0.299 83 F C 1.916 177.546 175.800 -0.283 0.000 1.097 83 F CA 0.232 58.107 58.000 -0.208 0.000 1.422 83 F CB -1.038 37.856 39.000 -0.178 0.000 1.067 83 F HN -0.198 nan 8.300 nan 0.000 0.539 84 V N 1.131 120.837 119.914 -0.346 0.000 2.407 84 V HA -0.201 3.918 4.120 -0.001 0.000 0.245 84 V C 2.697 178.529 176.094 -0.437 0.000 1.041 84 V CA 1.998 64.014 62.300 -0.473 0.000 1.040 84 V CB -0.734 30.531 31.823 -0.929 0.000 0.671 84 V HN 0.400 nan 8.190 nan 0.000 0.455 85 K N 0.596 120.788 120.400 -0.347 0.000 2.032 85 K HA -0.207 4.113 4.320 -0.001 0.000 0.209 85 K C 2.228 178.728 176.600 -0.166 0.000 1.048 85 K CA 1.718 57.865 56.287 -0.234 0.000 0.927 85 K CB -0.367 32.030 32.500 -0.172 0.000 0.712 85 K HN 0.394 nan 8.250 nan 0.000 0.441 86 A N 1.540 124.287 122.820 -0.122 0.000 1.865 86 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 86 A C 2.212 179.754 177.584 -0.069 0.000 1.191 86 A CA 1.630 53.630 52.037 -0.061 0.000 0.623 86 A CB -0.733 18.257 19.000 -0.017 0.000 0.826 86 A HN 0.336 nan 8.150 nan 0.000 0.444 87 L N -0.974 120.175 121.223 -0.125 0.000 2.005 87 L HA -0.201 4.138 4.340 -0.001 0.000 0.207 87 L C 2.706 179.428 176.870 -0.246 0.000 1.072 87 L CA 1.959 56.706 54.840 -0.156 0.000 0.744 87 L CB -0.440 41.493 42.059 -0.209 0.000 0.895 87 L HN 0.343 nan 8.230 nan 0.000 0.433 88 K N -0.218 119.867 120.400 -0.524 0.000 2.007 88 K HA -0.068 4.252 4.320 -0.001 0.000 0.206 88 K C 2.151 178.808 176.600 0.095 0.000 1.047 88 K CA 1.225 57.198 56.287 -0.525 0.000 0.937 88 K CB -0.607 31.344 32.500 -0.914 0.000 0.718 88 K HN 0.351 nan 8.250 nan 0.000 0.438 89 G N 1.349 110.147 108.800 -0.004 0.000 2.459 89 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.217 89 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.217 89 G C 1.664 176.620 174.900 0.095 0.000 1.183 89 G CA 1.193 46.332 45.100 0.065 0.000 0.776 89 G HN 0.370 nan 8.290 nan 0.000 0.552 90 A N 1.066 123.925 122.820 0.065 0.000 1.933 90 A HA -0.012 4.307 4.320 -0.001 0.000 0.218 90 A C 2.758 180.413 177.584 0.118 0.000 1.175 90 A CA 2.626 54.709 52.037 0.075 0.000 0.628 90 A CB -0.744 18.286 19.000 0.050 0.000 0.814 90 A HN 0.783 nan 8.150 nan 0.000 0.444 91 S N 0.269 116.080 115.700 0.184 0.000 2.382 91 S HA 0.027 4.496 4.470 -0.001 0.000 0.228 91 S C 2.096 176.807 174.600 0.184 0.000 1.027 91 S CA 1.313 59.668 58.200 0.258 0.000 0.991 91 S CB -0.695 62.771 63.200 0.443 0.000 0.823 91 S HN 0.872 nan 8.310 nan 0.000 0.469 92 A N 2.694 125.618 122.820 0.173 0.000 1.877 92 A HA -0.047 4.272 4.320 -0.001 0.000 0.216 92 A C 2.272 179.872 177.584 0.028 0.000 1.186 92 A CA 1.835 53.797 52.037 -0.125 0.000 0.620 92 A CB -0.844 18.110 19.000 -0.077 0.000 0.822 92 A HN 0.546 nan 8.150 nan 0.000 0.443 93 R N 0.014 120.585 120.500 0.118 0.000 2.088 93 R HA -0.122 4.218 4.340 -0.001 0.000 0.232 93 R C 2.294 178.666 176.300 0.120 0.000 1.136 93 R CA 2.210 58.396 56.100 0.143 0.000 0.926 93 R CB -0.567 29.790 30.300 0.095 0.000 0.837 93 R HN 0.526 nan 8.270 nan 0.000 0.429 94 R N -0.493 120.056 120.500 0.082 0.000 2.105 94 R HA -0.120 4.220 4.340 -0.001 0.000 0.239 94 R C 2.337 178.664 176.300 0.045 0.000 1.135 94 R CA 1.737 57.873 56.100 0.059 0.000 0.967 94 R CB -0.367 29.970 30.300 0.062 0.000 0.861 94 R HN 0.303 nan 8.270 nan 0.000 0.442 95 M N -0.382 119.234 119.600 0.026 0.000 2.117 95 M HA -0.128 4.351 4.480 -0.001 0.000 0.262 95 M C 2.087 178.391 176.300 0.007 0.000 1.065 95 M CA 1.619 56.924 55.300 0.009 0.000 1.114 95 M CB -0.730 31.776 32.600 -0.158 0.000 1.361 95 M HN 0.111 nan 8.290 nan 0.000 0.408 96 F N -0.289 119.673 119.950 0.019 0.000 2.171 96 F HA -0.194 4.333 4.527 -0.000 0.000 0.300 96 F C 2.408 178.212 175.800 0.006 0.000 1.090 96 F CA 0.650 58.659 58.000 0.016 0.000 1.293 96 F CB -0.350 38.645 39.000 -0.009 0.000 1.013 96 F HN -0.121 nan 8.300 nan 0.000 0.486 97 V N -0.178 119.836 119.914 0.167 0.000 2.270 97 V HA -0.301 3.819 4.120 -0.001 0.000 0.245 97 V C 2.490 178.565 176.094 -0.032 0.000 1.043 97 V CA 1.912 64.248 62.300 0.060 0.000 1.014 97 V CB -1.173 30.669 31.823 0.032 0.000 0.645 97 V HN 0.346 nan 8.190 nan 0.000 0.447 98 A N -1.584 121.158 122.820 -0.131 0.000 1.969 98 A HA -0.084 4.236 4.320 -0.001 0.000 0.218 98 A C 1.076 178.274 177.584 -0.644 0.000 1.169 98 A CA 1.201 52.984 52.037 -0.424 0.000 0.635 98 A CB -0.350 18.303 19.000 -0.578 0.000 0.810 98 A HN 0.652 nan 8.150 nan 0.000 0.445 99 Y N -1.829 118.491 120.300 0.034 0.000 2.584 99 Y HA 0.318 4.868 4.550 -0.000 0.000 0.358 99 Y C -2.117 173.834 175.900 0.084 0.000 1.028 99 Y CA -1.893 56.226 58.100 0.032 0.000 1.148 99 Y CB 0.977 39.431 38.460 -0.011 0.000 1.126 99 Y HN 0.147 nan 8.280 nan 0.000 0.658 100 P HA -0.230 nan 4.420 nan 0.000 0.219 100 P C 1.400 178.817 177.300 0.196 0.000 1.146 100 P CA 1.472 64.686 63.100 0.190 0.000 0.808 100 P CB 0.303 32.067 31.700 0.107 0.000 0.779 101 Q N -0.449 119.455 119.800 0.174 0.000 2.368 101 Q HA -0.129 4.210 4.340 -0.001 0.000 0.210 101 Q C 1.871 177.961 176.000 0.151 0.000 0.982 101 Q CA 1.170 57.057 55.803 0.139 0.000 0.884 101 Q CB -1.366 27.440 28.738 0.114 0.000 0.933 101 Q HN 0.362 nan 8.270 nan 0.000 0.460 102 L N 0.651 121.993 121.223 0.198 0.000 2.201 102 L HA -0.099 4.241 4.340 -0.001 0.000 0.212 102 L C 2.254 179.311 176.870 0.312 0.000 1.105 102 L CA 1.033 55.987 54.840 0.190 0.000 0.775 102 L CB -0.373 41.744 42.059 0.097 0.000 0.913 102 L HN 0.144 nan 8.230 nan 0.000 0.440 103 K N 0.193 120.802 120.400 0.349 0.000 2.519 103 K HA -0.140 4.180 4.320 -0.001 0.000 0.196 103 K C 1.613 178.411 176.600 0.331 0.000 1.041 103 K CA 0.698 57.168 56.287 0.305 0.000 0.954 103 K CB -0.023 32.578 32.500 0.168 0.000 0.774 103 K HN 0.479 nan 8.250 nan 0.000 0.480 104 E N 0.752 121.102 120.200 0.250 0.000 2.152 104 E HA -0.139 4.211 4.350 -0.001 0.000 0.192 104 E C 1.375 178.203 176.600 0.380 0.000 0.983 104 E CA 1.081 57.615 56.400 0.224 0.000 0.818 104 E CB 0.135 29.903 29.700 0.113 0.000 0.758 104 E HN 0.267 nan 8.360 nan 0.000 0.467 105 K N -0.220 120.337 120.400 0.263 0.000 2.370 105 K HA 0.217 4.536 4.320 -0.001 0.000 0.194 105 K C 0.327 176.898 176.600 -0.048 0.000 1.070 105 K CA 0.076 56.401 56.287 0.064 0.000 0.998 105 K CB 0.838 33.129 32.500 -0.350 0.000 0.911 105 K HN -0.085 nan 8.250 nan 0.000 0.533 106 L N 1.236 122.547 121.223 0.146 0.000 2.433 106 L HA 0.299 4.639 4.340 -0.001 0.000 0.256 106 L C -0.566 176.396 176.870 0.153 0.000 1.063 106 L CA -0.639 54.264 54.840 0.106 0.000 0.922 106 L CB 0.550 42.796 42.059 0.311 0.000 1.238 106 L HN 0.298 nan 8.230 nan 0.000 0.466 107 W N 0.230 121.600 121.300 0.117 0.000 3.127 107 W HA 0.405 5.065 4.660 -0.000 0.000 0.344 107 W C 1.249 177.765 176.519 -0.004 0.000 1.151 107 W CA -0.072 57.278 57.345 0.007 0.000 1.765 107 W CB -0.150 29.311 29.460 0.002 0.000 1.085 107 W HN 0.350 nan 8.180 nan 0.000 0.596 108 G N 0.909 109.619 108.800 -0.150 0.000 2.848 108 G HA2 0.278 4.238 3.960 -0.001 0.000 0.208 108 G HA3 0.278 4.238 3.960 -0.001 0.000 0.208 108 G C 1.440 176.329 174.900 -0.018 0.000 1.152 108 G CA 0.363 45.445 45.100 -0.030 0.000 0.789 108 G HN 0.942 nan 8.290 nan 0.000 0.531 109 G N -0.567 108.180 108.800 -0.089 0.000 2.141 109 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.231 109 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.231 109 G C -0.083 174.801 174.900 -0.028 0.000 0.984 109 G CA -0.059 44.957 45.100 -0.140 0.000 0.660 109 G HN 0.502 nan 8.290 nan 0.000 0.525 110 N N -0.294 118.443 118.700 0.061 0.000 2.295 110 N HA 0.510 5.250 4.740 -0.001 0.000 0.293 110 N C 0.579 176.187 175.510 0.162 0.000 1.040 110 N CA -0.530 52.584 53.050 0.107 0.000 0.840 110 N CB 1.999 40.480 38.487 -0.010 0.000 1.468 110 N HN 0.146 nan 8.380 nan 0.000 0.478 111 L N 1.220 122.447 121.223 0.008 0.000 2.316 111 L HA 0.428 4.768 4.340 -0.001 0.000 0.207 111 L C -0.227 176.422 176.870 -0.369 0.000 1.070 111 L CA 0.905 55.490 54.840 -0.424 0.000 0.820 111 L CB 0.127 41.509 42.059 -1.130 0.000 0.992 111 L HN 0.494 nan 8.230 nan 0.000 0.466 112 W N 0.475 121.786 121.300 0.018 0.000 2.516 112 W HA 0.358 5.018 4.660 -0.000 0.000 0.343 112 W C 0.418 176.912 176.519 -0.041 0.000 1.094 112 W CA -1.046 56.314 57.345 0.024 0.000 1.250 112 W CB 0.248 29.711 29.460 0.005 0.000 1.308 112 W HN -0.095 nan 8.180 nan 0.000 0.588 113 N N 3.321 122.188 118.700 0.278 0.000 2.492 113 N HA 0.020 4.760 4.740 -0.001 0.000 0.260 113 N C -1.101 174.467 175.510 0.097 0.000 1.215 113 N CA -1.058 52.045 53.050 0.088 0.000 0.923 113 N CB 1.162 39.705 38.487 0.093 0.000 1.092 113 N HN 0.163 nan 8.380 nan 0.000 0.448 114 P HA 0.005 nan 4.420 nan 0.000 0.239 114 P C -0.349 176.973 177.300 0.037 0.000 1.184 114 P CA 0.438 63.557 63.100 0.032 0.000 0.760 114 P CB 0.298 31.998 31.700 0.001 0.000 0.884 115 S N -0.085 115.634 115.700 0.032 0.000 2.638 115 S HA 0.576 5.046 4.470 -0.001 0.000 0.298 115 S C -0.492 174.156 174.600 0.080 0.000 1.111 115 S CA -0.414 57.783 58.200 -0.005 0.000 1.027 115 S CB 0.750 63.913 63.200 -0.062 0.000 1.064 115 S HN 0.173 nan 8.310 nan 0.000 0.525 116 Y N -1.573 118.708 120.300 -0.032 0.000 2.576 116 Y HA 0.801 5.351 4.550 -0.001 0.000 0.346 116 Y C -0.704 175.188 175.900 -0.013 0.000 1.018 116 Y CA -1.391 56.706 58.100 -0.005 0.000 1.050 116 Y CB 0.584 39.014 38.460 -0.051 0.000 1.280 116 Y HN 0.671 nan 8.280 nan 0.000 0.474 117 C N 5.098 124.483 119.300 0.142 0.000 2.369 117 C HA 0.829 5.289 4.460 -0.001 0.000 0.322 117 C C -0.828 174.240 174.990 0.129 0.000 1.258 117 C CA -0.756 58.277 59.018 0.025 0.000 1.487 117 C CB -0.346 27.365 27.740 -0.047 0.000 2.165 117 C HN 0.929 nan 8.230 nan 0.000 0.483 118 I N 6.176 126.823 120.570 0.128 0.000 2.656 118 I HA 0.696 4.866 4.170 -0.001 0.000 0.292 118 I C -1.794 174.421 176.117 0.164 0.000 1.144 118 I CA -0.659 60.757 61.300 0.194 0.000 1.038 118 I CB 1.672 39.851 38.000 0.299 0.000 1.244 118 I HN 0.614 nan 8.210 nan 0.000 0.420 119 L N 5.445 126.790 121.223 0.203 0.000 2.401 119 L HA 0.554 4.894 4.340 -0.001 0.000 0.266 119 L C -0.023 176.992 176.870 0.240 0.000 0.991 119 L CA -0.481 54.471 54.840 0.187 0.000 0.818 119 L CB 2.280 44.422 42.059 0.138 0.000 1.321 119 L HN 0.605 nan 8.230 nan 0.000 0.413 120 T N -0.556 114.094 114.554 0.161 0.000 2.913 120 T HA 0.647 4.997 4.350 -0.001 0.000 0.297 120 T C -0.154 174.550 174.700 0.005 0.000 1.029 120 T CA -0.649 61.467 62.100 0.027 0.000 1.104 120 T CB 1.172 70.036 68.868 -0.006 0.000 0.964 120 T HN 0.259 nan 8.240 nan 0.000 0.532 121 V N 2.713 122.583 119.914 -0.072 0.000 2.638 121 V HA 0.633 4.753 4.120 -0.001 0.000 0.306 121 V C 0.027 176.081 176.094 -0.068 0.000 1.052 121 V CA -0.886 61.392 62.300 -0.037 0.000 0.885 121 V CB 2.007 33.822 31.823 -0.012 0.000 0.999 121 V HN 1.258 nan 8.190 nan 0.000 0.424 122 S N 1.938 117.612 115.700 -0.044 0.000 2.607 122 S HA 0.528 4.998 4.470 -0.001 0.000 0.303 122 S C 0.644 175.218 174.600 -0.043 0.000 1.086 122 S CA -0.588 57.582 58.200 -0.049 0.000 0.995 122 S CB 2.342 65.518 63.200 -0.040 0.000 1.084 122 S HN 0.780 nan 8.310 nan 0.000 0.507 123 E N 1.216 121.387 120.200 -0.050 0.000 2.072 123 E HA -0.159 4.191 4.350 -0.001 0.000 0.191 123 E C 0.668 177.244 176.600 -0.041 0.000 0.985 123 E CA 1.428 57.800 56.400 -0.047 0.000 0.801 123 E CB -0.059 29.609 29.700 -0.054 0.000 0.750 123 E HN 0.769 nan 8.360 nan 0.000 0.452 124 N N -0.490 118.184 118.700 -0.042 0.000 2.717 124 N HA 0.096 4.836 4.740 -0.001 0.000 0.314 124 N C -0.352 175.145 175.510 -0.022 0.000 1.324 124 N CA -0.085 52.945 53.050 -0.033 0.000 0.902 124 N CB 0.062 38.526 38.487 -0.039 0.000 1.126 124 N HN -0.021 nan 8.380 nan 0.000 0.579 125 T N -4.752 109.795 114.554 -0.012 0.000 2.950 125 T HA 0.390 4.740 4.350 -0.001 0.000 0.288 125 T C 1.003 175.706 174.700 0.005 0.000 1.035 125 T CA -0.872 61.227 62.100 -0.003 0.000 1.028 125 T CB 2.159 71.028 68.868 0.002 0.000 1.109 125 T HN 0.622 nan 8.240 nan 0.000 0.514 126 R N 0.427 120.933 120.500 0.010 0.000 2.096 126 R HA -0.126 4.214 4.340 -0.001 0.000 0.240 126 R C 2.440 178.754 176.300 0.024 0.000 1.139 126 R CA 1.852 57.962 56.100 0.017 0.000 0.952 126 R CB -1.070 29.241 30.300 0.018 0.000 0.854 126 R HN 0.823 nan 8.270 nan 0.000 0.436 127 A N 0.592 123.424 122.820 0.020 0.000 1.908 127 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 127 A C 2.087 179.689 177.584 0.030 0.000 1.181 127 A CA 1.649 53.699 52.037 0.023 0.000 0.627 127 A CB -0.511 18.498 19.000 0.016 0.000 0.818 127 A HN 0.532 nan 8.150 nan 0.000 0.445 128 Q N -0.680 119.136 119.800 0.026 0.000 2.079 128 Q HA -0.063 4.277 4.340 -0.001 0.000 0.200 128 Q C 1.986 178.026 176.000 0.066 0.000 0.974 128 Q CA 1.505 57.329 55.803 0.035 0.000 0.840 128 Q CB -0.280 28.468 28.738 0.016 0.000 0.898 128 Q HN 0.746 nan 8.270 nan 0.000 0.430 129 I N 0.558 121.161 120.570 0.055 0.000 2.226 129 I HA -0.312 3.858 4.170 -0.001 0.000 0.245 129 I C 2.234 178.429 176.117 0.129 0.000 1.100 129 I CA 1.232 62.583 61.300 0.086 0.000 1.374 129 I CB -0.168 37.857 38.000 0.042 0.000 1.057 129 I HN 0.265 nan 8.210 nan 0.000 0.413 130 Q N 0.545 120.393 119.800 0.081 0.000 2.170 130 Q HA -0.215 4.125 4.340 -0.001 0.000 0.203 130 Q C 2.136 178.175 176.000 0.065 0.000 0.976 130 Q CA 1.288 57.131 55.803 0.067 0.000 0.858 130 Q CB -0.071 28.694 28.738 0.045 0.000 0.907 130 Q HN 0.496 nan 8.270 nan 0.000 0.433 131 K N -0.231 120.212 120.400 0.071 0.000 2.103 131 K HA -0.159 4.161 4.320 -0.001 0.000 0.204 131 K C 1.944 178.584 176.600 0.066 0.000 1.052 131 K CA 1.035 57.355 56.287 0.055 0.000 0.945 131 K CB -0.192 32.334 32.500 0.043 0.000 0.722 131 K HN 0.198 nan 8.250 nan 0.000 0.443 132 Y N 2.111 122.414 120.300 0.005 0.000 2.145 132 Y HA -0.205 4.344 4.550 -0.001 0.000 0.286 132 Y C 1.859 177.759 175.900 -0.000 0.000 1.145 132 Y CA 1.293 59.400 58.100 0.012 0.000 1.148 132 Y CB -0.245 38.219 38.460 0.007 0.000 0.981 132 Y HN -0.086 nan 8.280 nan 0.000 0.507 133 I N 0.172 120.721 120.570 -0.035 0.000 2.163 133 I HA -0.285 3.885 4.170 -0.001 0.000 0.243 133 I C 2.414 178.407 176.117 -0.206 0.000 1.085 133 I CA 1.902 63.117 61.300 -0.141 0.000 1.347 133 I CB -0.464 37.536 38.000 0.000 0.000 1.044 133 I HN 0.217 nan 8.210 nan 0.000 0.408 134 E N 1.218 121.372 120.200 -0.078 0.000 2.118 134 E HA -0.221 4.129 4.350 -0.001 0.000 0.195 134 E C 2.153 178.739 176.600 -0.024 0.000 0.992 134 E CA 1.761 58.161 56.400 0.000 0.000 0.804 134 E CB -0.204 29.523 29.700 0.045 0.000 0.741 134 E HN 0.489 nan 8.360 nan 0.000 0.458 135 S N -0.787 114.860 115.700 -0.090 0.000 2.515 135 S HA -0.097 4.373 4.470 -0.001 0.000 0.231 135 S C 1.792 176.317 174.600 -0.124 0.000 0.987 135 S CA 0.649 58.819 58.200 -0.050 0.000 0.936 135 S CB -0.101 63.098 63.200 -0.001 0.000 0.766 135 S HN 0.125 nan 8.310 nan 0.000 0.528 136 Q N 0.999 120.627 119.800 -0.287 0.000 2.378 136 Q HA 0.199 4.539 4.340 -0.001 0.000 0.205 136 Q C -0.065 175.813 176.000 -0.204 0.000 0.954 136 Q CA 0.781 56.396 55.803 -0.315 0.000 0.901 136 Q CB -0.324 28.161 28.738 -0.423 0.000 0.981 136 Q HN 0.801 nan 8.270 nan 0.000 0.483 137 H N 0.615 119.639 119.070 -0.075 0.000 2.652 137 H HA 0.134 4.690 4.556 -0.001 0.000 0.349 137 H C 0.010 175.317 175.328 -0.036 0.000 1.099 137 H CA 0.133 56.153 56.048 -0.046 0.000 1.417 137 H CB 0.592 30.334 29.762 -0.033 0.000 1.457 137 H HN 0.133 nan 8.280 nan 0.000 0.568 138 D N 0.000 120.465 120.400 0.108 0.000 6.856 138 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 138 D CA 0.000 54.027 54.000 0.046 0.000 0.868 138 D CB 0.000 40.828 40.800 0.047 0.000 0.688 138 D HN 0.000 nan 8.370 nan 0.000 0.683