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 1lrh_1_D DATA FIRST_RESID 1 DATA SEQUENCE ScVRDNSLVR DISQMPQSSY GIEGLSHITV AGALNHGMKE VEVWLQTISP DATA SEQUENCE GQRTPIHRHS CEEVFTVLKG KGTLLMGSSS LKYPGQPQEI PFFQNTTFSI DATA SEQUENCE PVNDPHQVWN SDEHEDLQVL VIISRPPAKI FLYDDWSMPH TAAVLKFPFV DATA SEQUENCE WDEDcFEAAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.646 174.600 0.077 0.000 1.055 1 S CA 0.000 58.232 58.200 0.053 0.000 1.107 1 S CB 0.000 63.224 63.200 0.040 0.000 0.593 2 c N 3.016 121.648 118.600 0.054 0.000 2.264 2 c HA 0.789 5.359 4.570 0.000 0.000 0.324 2 c C -0.576 173.537 174.090 0.040 0.000 1.267 2 c CA -0.110 56.249 56.329 0.050 0.000 1.618 2 c CB -1.191 41.336 42.510 0.029 0.000 2.278 2 c HN 0.603 nan 8.230 nan 0.000 0.499 3 V N 8.422 128.363 119.914 0.045 0.000 2.311 3 V HA 0.451 4.571 4.120 0.000 0.000 0.275 3 V C 0.350 176.453 176.094 0.015 0.000 1.022 3 V CA -0.235 62.092 62.300 0.044 0.000 0.830 3 V CB 0.545 32.411 31.823 0.072 0.000 1.012 3 V HN 0.848 nan 8.190 nan 0.000 0.452 4 R N 2.930 123.440 120.500 0.016 0.000 2.428 4 R HA 0.642 4.982 4.340 0.000 0.000 0.294 4 R C -0.887 175.453 176.300 0.067 0.000 1.000 4 R CA -0.557 55.545 56.100 0.004 0.000 0.960 4 R CB 1.219 31.523 30.300 0.007 0.000 1.076 4 R HN 0.679 nan 8.270 nan 0.000 0.475 5 D N 1.077 121.556 120.400 0.132 0.000 2.300 5 D HA -0.018 4.622 4.640 0.000 0.000 0.218 5 D C -0.710 175.709 176.300 0.198 0.000 1.326 5 D CA -0.424 53.676 54.000 0.167 0.000 0.942 5 D CB 0.480 41.386 40.800 0.177 0.000 1.495 5 D HN 0.753 nan 8.370 nan 0.000 0.545 6 N N 1.223 119.991 118.700 0.113 0.000 2.313 6 N HA 0.062 4.802 4.740 0.000 0.000 0.207 6 N C -0.031 175.511 175.510 0.053 0.000 1.141 6 N CA -0.535 52.573 53.050 0.095 0.000 0.830 6 N CB 0.515 39.044 38.487 0.070 0.000 1.008 6 N HN -0.030 nan 8.380 nan 0.000 0.481 7 S N 0.738 116.462 115.700 0.040 0.000 2.614 7 S HA 0.097 4.567 4.470 0.000 0.000 0.265 7 S C 1.171 175.771 174.600 -0.002 0.000 1.303 7 S CA -0.788 57.422 58.200 0.017 0.000 1.000 7 S CB 1.246 64.451 63.200 0.008 0.000 0.935 7 S HN 0.253 nan 8.310 nan 0.000 0.551 8 L N 3.024 124.244 121.223 -0.006 0.000 1.961 8 L HA 0.073 4.413 4.340 0.000 0.000 0.210 8 L C 0.357 177.210 176.870 -0.029 0.000 1.072 8 L CA 1.945 56.776 54.840 -0.016 0.000 0.749 8 L CB -0.353 41.700 42.059 -0.010 0.000 0.889 8 L HN 0.449 nan 8.230 nan 0.000 0.432 9 V N 1.484 121.384 119.914 -0.024 0.000 2.394 9 V HA 0.419 4.539 4.120 0.000 0.000 0.282 9 V C -0.024 176.050 176.094 -0.034 0.000 1.031 9 V CA -0.542 61.739 62.300 -0.031 0.000 0.881 9 V CB 1.225 33.034 31.823 -0.023 0.000 0.982 9 V HN 0.282 nan 8.190 nan 0.000 0.451 10 R N 2.280 122.750 120.500 -0.051 0.000 2.750 10 R HA 0.448 4.788 4.340 0.000 0.000 0.281 10 R C -1.256 175.019 176.300 -0.041 0.000 0.972 10 R CA -0.924 55.148 56.100 -0.048 0.000 0.912 10 R CB 2.166 32.416 30.300 -0.083 0.000 1.187 10 R HN 0.668 nan 8.270 nan 0.000 0.464 11 D N 2.686 123.074 120.400 -0.021 0.000 2.313 11 D HA 0.137 4.777 4.640 0.000 0.000 0.239 11 D C 1.042 177.335 176.300 -0.011 0.000 1.142 11 D CA -0.244 53.747 54.000 -0.015 0.000 0.847 11 D CB 0.898 41.695 40.800 -0.005 0.000 1.082 11 D HN 0.492 nan 8.370 nan 0.000 0.480 12 I N 2.379 122.938 120.570 -0.018 0.000 2.208 12 I HA -0.301 3.869 4.170 0.000 0.000 0.245 12 I C 2.312 178.430 176.117 0.001 0.000 1.097 12 I CA 1.233 62.525 61.300 -0.013 0.000 1.363 12 I CB -0.239 37.748 38.000 -0.023 0.000 1.051 12 I HN 0.444 nan 8.210 nan 0.000 0.413 13 S N 0.244 115.944 115.700 0.001 0.000 2.442 13 S HA -0.183 4.287 4.470 0.000 0.000 0.236 13 S C 1.711 176.319 174.600 0.013 0.000 1.007 13 S CA 0.877 59.081 58.200 0.007 0.000 0.965 13 S CB -0.183 63.020 63.200 0.005 0.000 0.773 13 S HN 0.455 nan 8.310 nan 0.000 0.504 14 Q N 0.147 119.957 119.800 0.016 0.000 2.282 14 Q HA 0.387 4.727 4.340 0.000 0.000 0.206 14 Q C -0.067 175.954 176.000 0.036 0.000 0.878 14 Q CA 0.113 55.930 55.803 0.022 0.000 0.944 14 Q CB 0.076 28.825 28.738 0.019 0.000 1.100 14 Q HN 0.630 nan 8.270 nan 0.000 0.509 15 M N 2.788 122.413 119.600 0.043 0.000 2.084 15 M HA 0.261 4.741 4.480 0.000 0.000 0.351 15 M C -2.209 174.132 176.300 0.068 0.000 1.240 15 M CA -1.631 53.712 55.300 0.072 0.000 1.083 15 M CB 0.840 33.493 32.600 0.088 0.000 1.593 15 M HN -0.272 nan 8.290 nan 0.000 0.463 16 P HA -0.048 nan 4.420 nan 0.000 0.264 16 P C -1.066 176.277 177.300 0.072 0.000 1.193 16 P CA 0.096 63.229 63.100 0.055 0.000 0.763 16 P CB 0.304 32.032 31.700 0.047 0.000 0.810 17 Q N 1.764 121.590 119.800 0.042 0.000 2.257 17 Q HA 0.702 5.042 4.340 0.000 0.000 0.262 17 Q C -0.962 175.025 176.000 -0.021 0.000 0.997 17 Q CA -0.717 55.118 55.803 0.054 0.000 0.873 17 Q CB 1.643 30.406 28.738 0.042 0.000 1.312 17 Q HN 0.323 nan 8.270 nan 0.000 0.450 18 S N 0.271 115.939 115.700 -0.054 0.000 2.570 18 S HA 0.287 4.757 4.470 0.000 0.000 0.270 18 S C 0.073 174.599 174.600 -0.124 0.000 1.149 18 S CA -0.028 58.011 58.200 -0.269 0.000 0.837 18 S CB 1.568 64.295 63.200 -0.788 0.000 1.124 18 S HN 0.804 nan 8.310 nan 0.000 0.465 19 S N 1.510 117.153 115.700 -0.095 0.000 2.527 19 S HA 0.100 4.570 4.470 0.000 0.000 0.222 19 S C 0.409 175.088 174.600 0.132 0.000 0.985 19 S CA 0.611 58.852 58.200 0.069 0.000 0.921 19 S CB -0.900 62.333 63.200 0.055 0.000 0.772 19 S HN 1.021 nan 8.310 nan 0.000 0.529 20 Y N 1.404 121.732 120.300 0.047 0.000 3.721 20 Y HA -0.199 4.351 4.550 0.000 0.000 0.218 20 Y C 1.500 177.377 175.900 -0.038 0.000 1.188 20 Y CA 0.596 58.694 58.100 -0.003 0.000 1.607 20 Y CB -2.135 36.314 38.460 -0.018 0.000 1.496 20 Y HN 0.612 nan 8.280 nan 0.000 0.626 21 G N -0.603 108.219 108.800 0.038 0.000 2.184 21 G HA2 -0.339 3.621 3.960 0.000 0.000 0.264 21 G HA3 -0.339 3.621 3.960 0.000 0.000 0.264 21 G C 0.160 175.080 174.900 0.033 0.000 0.975 21 G CA 0.093 45.203 45.100 0.016 0.000 0.642 21 G HN 0.551 nan 8.290 nan 0.000 0.536 22 I N 2.090 122.708 120.570 0.080 0.000 2.308 22 I HA 0.196 4.366 4.170 0.000 0.000 0.293 22 I C 0.349 176.525 176.117 0.098 0.000 1.078 22 I CA -0.783 60.575 61.300 0.097 0.000 1.292 22 I CB 0.636 38.733 38.000 0.162 0.000 1.423 22 I HN 0.021 nan 8.210 nan 0.000 0.493 23 E N 5.101 125.346 120.200 0.074 0.000 2.529 23 E HA -0.005 4.345 4.350 0.000 0.000 0.259 23 E C 1.238 177.894 176.600 0.094 0.000 0.966 23 E CA 0.926 57.369 56.400 0.071 0.000 0.937 23 E CB 0.599 30.334 29.700 0.057 0.000 0.923 23 E HN 0.949 nan 8.360 nan 0.000 0.468 24 G N 1.899 110.753 108.800 0.089 0.000 2.205 24 G HA2 -0.308 3.652 3.960 0.000 0.000 0.261 24 G HA3 -0.308 3.652 3.960 0.000 0.000 0.261 24 G C 0.087 175.062 174.900 0.124 0.000 0.980 24 G CA 0.491 45.652 45.100 0.102 0.000 0.632 24 G HN 0.428 nan 8.290 nan 0.000 0.533 25 L N 1.215 122.523 121.223 0.141 0.000 2.357 25 L HA 0.851 5.191 4.340 0.000 0.000 0.273 25 L C 0.178 177.140 176.870 0.154 0.000 1.080 25 L CA -0.012 54.932 54.840 0.173 0.000 0.803 25 L CB 2.063 44.259 42.059 0.229 0.000 1.174 25 L HN 0.323 nan 8.230 nan 0.000 0.443 26 S N 3.468 119.260 115.700 0.153 0.000 2.647 26 S HA 0.444 4.914 4.470 0.000 0.000 0.300 26 S C -1.392 173.304 174.600 0.160 0.000 1.129 26 S CA -0.574 57.706 58.200 0.132 0.000 1.029 26 S CB 0.130 63.380 63.200 0.085 0.000 1.007 26 S HN 0.852 nan 8.310 nan 0.000 0.484 27 H N 4.834 123.958 119.070 0.090 0.000 2.637 27 H HA 0.639 5.195 4.556 0.000 0.000 0.363 27 H C -1.457 173.905 175.328 0.055 0.000 1.131 27 H CA -0.597 55.467 56.048 0.027 0.000 1.183 27 H CB 1.306 31.087 29.762 0.033 0.000 1.637 27 H HN 0.628 nan 8.280 nan 0.000 0.531 28 I N 3.349 123.625 120.570 -0.490 0.000 2.534 28 I HA 0.055 4.225 4.170 0.000 0.000 0.288 28 I C -0.071 175.794 176.117 -0.419 0.000 1.077 28 I CA -0.526 60.643 61.300 -0.219 0.000 1.051 28 I CB 2.262 40.217 38.000 -0.076 0.000 1.234 28 I HN 0.499 nan 8.210 nan 0.000 0.425 29 T N 5.510 120.021 114.554 -0.073 0.000 2.727 29 T HA 0.105 4.455 4.350 0.000 0.000 0.295 29 T C 1.267 176.075 174.700 0.181 0.000 0.915 29 T CA -0.205 61.973 62.100 0.130 0.000 1.066 29 T CB 1.121 70.172 68.868 0.306 0.000 0.891 29 T HN 0.324 nan 8.240 nan 0.000 0.516 30 V N 2.728 122.694 119.914 0.086 0.000 2.379 30 V HA 0.124 4.244 4.120 0.000 0.000 0.245 30 V C 1.195 177.262 176.094 -0.044 0.000 1.044 30 V CA 1.493 63.799 62.300 0.010 0.000 1.036 30 V CB -0.258 31.540 31.823 -0.042 0.000 0.664 30 V HN 0.982 nan 8.190 nan 0.000 0.453 31 A N -1.126 121.728 122.820 0.056 0.000 2.497 31 A HA 0.739 5.059 4.320 0.000 0.000 0.280 31 A C -0.269 177.464 177.584 0.248 0.000 1.065 31 A CA 0.275 52.353 52.037 0.070 0.000 0.781 31 A CB 1.152 20.125 19.000 -0.046 0.000 1.289 31 A HN 0.434 nan 8.150 nan 0.000 0.415 32 G N -0.376 108.724 108.800 0.501 0.000 2.708 32 G HA2 0.711 4.671 3.960 0.000 0.000 0.289 32 G HA3 0.711 4.671 3.960 0.000 0.000 0.289 32 G C 0.684 175.696 174.900 0.187 0.000 1.416 32 G CA 0.207 45.469 45.100 0.269 0.000 0.829 32 G HN 1.459 nan 8.290 nan 0.000 0.480 33 A N -0.477 122.436 122.820 0.156 0.000 1.834 33 A HA 0.043 4.363 4.320 0.000 0.000 0.216 33 A C 2.343 179.982 177.584 0.090 0.000 1.203 33 A CA 1.814 53.925 52.037 0.124 0.000 0.621 33 A CB -0.875 18.213 19.000 0.147 0.000 0.841 33 A HN 0.555 nan 8.150 nan 0.000 0.446 34 L N -0.996 120.287 121.223 0.100 0.000 2.109 34 L HA -0.143 4.197 4.340 0.000 0.000 0.207 34 L C 2.193 179.044 176.870 -0.033 0.000 1.086 34 L CA 1.552 56.426 54.840 0.056 0.000 0.760 34 L CB -0.530 41.591 42.059 0.103 0.000 0.910 34 L HN 0.435 nan 8.230 nan 0.000 0.437 35 N N -1.229 117.385 118.700 -0.145 0.000 2.368 35 N HA -0.073 4.667 4.740 0.000 0.000 0.176 35 N C 1.123 176.353 175.510 -0.467 0.000 1.021 35 N CA 0.832 53.646 53.050 -0.393 0.000 0.888 35 N CB 0.109 38.124 38.487 -0.787 0.000 0.995 35 N HN 0.417 nan 8.380 nan 0.000 0.437 36 H N -2.743 116.369 119.070 0.070 0.000 3.360 36 H HA 0.424 4.980 4.556 -0.000 0.000 0.262 36 H C 0.872 176.225 175.328 0.041 0.000 1.149 36 H CA 0.221 56.299 56.048 0.050 0.000 1.181 36 H CB 1.326 31.114 29.762 0.045 0.000 1.564 36 H HN 0.162 nan 8.280 nan 0.000 0.565 37 G N 0.769 109.634 108.800 0.108 0.000 2.163 37 G HA2 -0.243 3.717 3.960 0.000 0.000 0.213 37 G HA3 -0.243 3.717 3.960 0.000 0.000 0.213 37 G C 0.170 175.116 174.900 0.077 0.000 0.991 37 G CA -0.220 44.927 45.100 0.079 0.000 0.653 37 G HN -0.002 nan 8.290 nan 0.000 0.518 38 M N -0.124 119.532 119.600 0.094 0.000 2.252 38 M HA 0.343 4.823 4.480 0.000 0.000 0.333 38 M C 1.349 177.682 176.300 0.055 0.000 1.111 38 M CA 0.692 56.032 55.300 0.067 0.000 1.140 38 M CB 0.612 33.254 32.600 0.070 0.000 1.538 38 M HN 0.208 nan 8.290 nan 0.000 0.448 39 K N 0.633 121.053 120.400 0.034 0.000 2.435 39 K HA 0.134 4.454 4.320 0.000 0.000 0.199 39 K C 0.824 177.435 176.600 0.018 0.000 1.153 39 K CA 0.324 56.629 56.287 0.031 0.000 0.974 39 K CB 0.940 33.455 32.500 0.024 0.000 0.997 39 K HN 0.646 nan 8.250 nan 0.000 0.547 40 E N 0.116 120.318 120.200 0.003 0.000 2.467 40 E HA 0.046 4.396 4.350 0.000 0.000 0.213 40 E C -0.179 176.400 176.600 -0.036 0.000 0.823 40 E CA 0.008 56.400 56.400 -0.013 0.000 1.233 40 E CB 1.618 31.308 29.700 -0.016 0.000 1.233 40 E HN 0.009 nan 8.360 nan 0.000 0.585 41 V N -0.758 119.131 119.914 -0.041 0.000 3.007 41 V HA 0.664 4.784 4.120 0.000 0.000 0.311 41 V C -1.137 174.910 176.094 -0.080 0.000 1.120 41 V CA -0.963 61.287 62.300 -0.083 0.000 0.980 41 V CB 2.312 34.078 31.823 -0.095 0.000 1.033 41 V HN 0.105 nan 8.190 nan 0.000 0.429 42 E N 1.497 121.603 120.200 -0.156 0.000 2.321 42 E HA 0.739 5.089 4.350 0.000 0.000 0.278 42 E C -2.171 174.216 176.600 -0.355 0.000 0.902 42 E CA -0.710 55.593 56.400 -0.161 0.000 0.758 42 E CB 2.700 32.352 29.700 -0.079 0.000 1.213 42 E HN 0.748 nan 8.360 nan 0.000 0.426 43 V N 4.138 123.893 119.914 -0.264 0.000 2.487 43 V HA 0.522 4.642 4.120 0.000 0.000 0.298 43 V C -0.883 175.117 176.094 -0.157 0.000 1.028 43 V CA -0.693 61.429 62.300 -0.296 0.000 0.860 43 V CB 1.106 32.831 31.823 -0.163 0.000 0.991 43 V HN 0.590 nan 8.190 nan 0.000 0.427 44 W N 4.407 125.566 121.300 -0.234 0.000 2.689 44 W HA 0.713 5.373 4.660 0.000 0.000 0.340 44 W C -0.705 175.619 176.519 -0.324 0.000 1.060 44 W CA -1.596 55.537 57.345 -0.353 0.000 1.218 44 W CB 1.840 31.039 29.460 -0.434 0.000 1.410 44 W HN 0.391 nan 8.180 nan 0.000 0.528 45 L N 2.837 123.981 121.223 -0.133 0.000 2.319 45 L HA 0.445 4.785 4.340 0.000 0.000 0.281 45 L C -0.481 176.306 176.870 -0.139 0.000 1.005 45 L CA -0.075 54.702 54.840 -0.105 0.000 0.828 45 L CB 0.855 42.864 42.059 -0.083 0.000 1.227 45 L HN 0.394 nan 8.230 nan 0.000 0.415 46 Q N 3.172 122.953 119.800 -0.031 0.000 2.375 46 Q HA 0.599 4.939 4.340 0.000 0.000 0.271 46 Q C -1.124 174.931 176.000 0.091 0.000 1.074 46 Q CA -0.809 55.008 55.803 0.025 0.000 0.808 46 Q CB 2.577 31.372 28.738 0.095 0.000 1.327 46 Q HN 0.551 nan 8.270 nan 0.000 0.441 47 T N 2.531 117.148 114.554 0.104 0.000 2.812 47 T HA 0.494 4.844 4.350 0.000 0.000 0.282 47 T C -0.601 174.188 174.700 0.147 0.000 0.990 47 T CA -0.500 61.672 62.100 0.120 0.000 0.960 47 T CB 0.654 69.577 68.868 0.091 0.000 0.948 47 T HN 0.299 nan 8.240 nan 0.000 0.438 48 I N 3.600 124.270 120.570 0.167 0.000 2.404 48 I HA 0.360 4.530 4.170 0.000 0.000 0.293 48 I C 1.040 177.245 176.117 0.147 0.000 0.992 48 I CA -0.691 60.717 61.300 0.180 0.000 1.149 48 I CB 1.694 39.833 38.000 0.232 0.000 1.315 48 I HN 0.736 nan 8.210 nan 0.000 0.446 49 S N 7.317 123.097 115.700 0.133 0.000 2.645 49 S HA 0.531 5.001 4.470 0.000 0.000 0.266 49 S C -2.641 172.021 174.600 0.104 0.000 1.258 49 S CA -1.246 57.018 58.200 0.106 0.000 0.990 49 S CB 0.672 63.926 63.200 0.091 0.000 0.967 49 S HN 0.345 nan 8.310 nan 0.000 0.556 50 P HA 0.193 nan 4.420 nan 0.000 0.261 50 P C 1.080 178.432 177.300 0.086 0.000 1.173 50 P CA 1.641 64.767 63.100 0.044 0.000 0.760 50 P CB -0.068 31.632 31.700 -0.001 0.000 0.783 51 G N 1.453 110.329 108.800 0.126 0.000 2.234 51 G HA2 -0.227 3.733 3.960 0.000 0.000 0.260 51 G HA3 -0.227 3.733 3.960 0.000 0.000 0.260 51 G C 0.166 175.281 174.900 0.358 0.000 0.987 51 G CA -0.256 45.018 45.100 0.290 0.000 0.625 51 G HN 0.544 nan 8.290 nan 0.000 0.532 52 Q N 0.328 120.293 119.800 0.275 0.000 2.354 52 Q HA 0.639 4.979 4.340 0.000 0.000 0.244 52 Q C 0.584 176.799 176.000 0.358 0.000 0.969 52 Q CA 0.262 56.220 55.803 0.259 0.000 0.885 52 Q CB 0.896 29.754 28.738 0.200 0.000 1.241 52 Q HN 0.619 nan 8.270 nan 0.000 0.461 53 R N -0.140 120.518 120.500 0.263 0.000 2.744 53 R HA 0.395 4.735 4.340 0.000 0.000 0.279 53 R C -0.181 176.259 176.300 0.234 0.000 0.977 53 R CA -0.552 55.711 56.100 0.271 0.000 0.906 53 R CB 1.594 31.974 30.300 0.133 0.000 1.197 53 R HN 0.736 nan 8.270 nan 0.000 0.463 54 T N -0.184 114.539 114.554 0.280 0.000 2.813 54 T HA 0.319 4.669 4.350 0.000 0.000 0.297 54 T C -1.962 172.862 174.700 0.207 0.000 1.036 54 T CA -1.403 60.859 62.100 0.269 0.000 1.044 54 T CB 0.697 69.779 68.868 0.358 0.000 0.993 54 T HN 0.276 nan 8.240 nan 0.000 0.535 55 P HA 0.252 nan 4.420 nan 0.000 0.270 55 P C -0.138 177.257 177.300 0.158 0.000 1.223 55 P CA -0.507 62.670 63.100 0.129 0.000 0.785 55 P CB 0.352 32.127 31.700 0.125 0.000 0.923 56 I N 3.476 124.037 120.570 -0.015 0.000 2.533 56 I HA 0.122 4.292 4.170 0.000 0.000 0.284 56 I C 1.232 177.371 176.117 0.036 0.000 1.109 56 I CA 0.475 61.643 61.300 -0.221 0.000 1.412 56 I CB -0.258 37.327 38.000 -0.691 0.000 1.396 56 I HN 0.548 nan 8.210 nan 0.000 0.543 57 H N 6.192 125.167 119.070 -0.158 0.000 2.918 57 H HA 0.718 5.274 4.556 0.000 0.000 0.303 57 H C -1.475 173.834 175.328 -0.031 0.000 1.380 57 H CA -1.334 54.738 56.048 0.041 0.000 1.134 57 H CB 1.524 31.269 29.762 -0.029 0.000 1.842 57 H HN 0.652 nan 8.280 nan 0.000 0.533 58 R N 0.286 120.887 120.500 0.169 0.000 2.774 58 R HA 0.612 4.952 4.340 0.000 0.000 0.272 58 R C -1.843 174.508 176.300 0.085 0.000 1.000 58 R CA -0.942 55.183 56.100 0.042 0.000 0.906 58 R CB 2.014 32.437 30.300 0.204 0.000 1.227 58 R HN 0.839 nan 8.270 nan 0.000 0.468 59 H N -1.823 117.479 119.070 0.388 0.000 3.038 59 H HA 0.336 4.892 4.556 0.000 0.000 0.362 59 H C -1.304 174.150 175.328 0.210 0.000 1.167 59 H CA -1.155 55.088 56.048 0.324 0.000 1.197 59 H CB 1.729 31.673 29.762 0.302 0.000 1.840 59 H HN 0.578 nan 8.280 nan 0.000 0.540 60 S N 1.781 117.674 115.700 0.321 0.000 4.139 60 S HA 0.467 4.937 4.470 0.000 0.000 0.215 60 S C -0.217 174.472 174.600 0.148 0.000 1.390 60 S CA 0.136 58.449 58.200 0.188 0.000 0.885 60 S CB -1.847 61.431 63.200 0.130 0.000 1.560 60 S HN 0.815 nan 8.310 nan 0.000 0.449 61 C N 1.166 120.569 119.300 0.172 0.000 3.306 61 C HA 0.610 5.070 4.460 0.000 0.000 0.335 61 C C -0.562 174.464 174.990 0.060 0.000 1.382 61 C CA -1.241 57.818 59.018 0.069 0.000 1.254 61 C CB 0.546 28.281 27.740 -0.008 0.000 1.555 61 C HN 0.561 nan 8.230 nan 0.000 0.463 62 E N 0.549 120.742 120.200 -0.012 0.000 2.349 62 E HA 0.542 4.892 4.350 0.000 0.000 0.262 62 E C -0.583 175.968 176.600 -0.082 0.000 1.088 62 E CA -0.017 56.370 56.400 -0.021 0.000 0.899 62 E CB 1.040 30.715 29.700 -0.042 0.000 1.044 62 E HN 0.706 nan 8.360 nan 0.000 0.420 63 E N 1.202 121.368 120.200 -0.057 0.000 2.307 63 E HA 0.288 4.638 4.350 0.000 0.000 0.280 63 E C -1.967 174.570 176.600 -0.105 0.000 0.900 63 E CA -0.410 55.906 56.400 -0.141 0.000 0.790 63 E CB 1.461 31.131 29.700 -0.049 0.000 1.261 63 E HN 0.163 nan 8.360 nan 0.000 0.405 64 V N 4.928 124.699 119.914 -0.237 0.000 2.540 64 V HA 0.533 4.653 4.120 0.000 0.000 0.302 64 V C -0.777 175.090 176.094 -0.380 0.000 1.035 64 V CA -0.620 61.562 62.300 -0.197 0.000 0.873 64 V CB 1.097 32.808 31.823 -0.186 0.000 0.992 64 V HN 0.548 nan 8.190 nan 0.000 0.428 65 F N 2.170 121.826 119.950 -0.491 0.000 2.450 65 F HA 0.711 5.238 4.527 0.000 0.000 0.332 65 F C 0.600 176.036 175.800 -0.607 0.000 1.093 65 F CA -0.541 57.082 58.000 -0.628 0.000 1.003 65 F CB 2.229 40.511 39.000 -1.196 0.000 1.151 65 F HN 0.512 nan 8.300 nan 0.000 0.474 66 T N -0.407 114.005 114.554 -0.236 0.000 2.879 66 T HA 0.639 4.989 4.350 0.000 0.000 0.290 66 T C -1.131 173.504 174.700 -0.109 0.000 0.993 66 T CA -0.807 61.183 62.100 -0.184 0.000 0.975 66 T CB 1.040 69.830 68.868 -0.131 0.000 0.981 66 T HN 0.294 nan 8.240 nan 0.000 0.439 67 V N 5.856 125.720 119.914 -0.082 0.000 2.353 67 V HA 0.239 4.359 4.120 0.000 0.000 0.264 67 V C 1.344 177.469 176.094 0.052 0.000 1.049 67 V CA -0.443 61.870 62.300 0.022 0.000 0.896 67 V CB 0.297 32.179 31.823 0.098 0.000 1.025 67 V HN 0.926 nan 8.190 nan 0.000 0.475 68 L N 3.492 124.749 121.223 0.057 0.000 2.131 68 L HA 0.164 4.504 4.340 0.000 0.000 0.206 68 L C 0.883 177.798 176.870 0.075 0.000 1.087 68 L CA 1.208 56.079 54.840 0.052 0.000 0.767 68 L CB -0.034 42.048 42.059 0.038 0.000 0.917 68 L HN 0.537 nan 8.230 nan 0.000 0.441 69 K N -1.211 119.250 120.400 0.100 0.000 2.546 69 K HA 0.543 4.863 4.320 0.000 0.000 0.264 69 K C -0.455 176.225 176.600 0.134 0.000 0.937 69 K CA -0.102 56.248 56.287 0.104 0.000 0.833 69 K CB 2.555 35.105 32.500 0.084 0.000 1.378 69 K HN 0.065 nan 8.250 nan 0.000 0.432 70 G N 1.768 110.646 108.800 0.129 0.000 2.627 70 G HA2 -0.166 3.794 3.960 0.000 0.000 0.214 70 G HA3 -0.166 3.794 3.960 0.000 0.000 0.214 70 G C -1.364 173.631 174.900 0.158 0.000 1.331 70 G CA -0.724 44.451 45.100 0.125 0.000 0.891 70 G HN 0.468 nan 8.290 nan 0.000 0.539 71 K N -1.109 119.344 120.400 0.087 0.000 2.533 71 K HA 0.789 5.109 4.320 0.000 0.000 0.272 71 K C 0.295 176.721 176.600 -0.289 0.000 0.985 71 K CA -0.136 56.142 56.287 -0.014 0.000 0.876 71 K CB 2.134 34.603 32.500 -0.051 0.000 1.452 71 K HN 1.752 nan 8.250 nan 0.000 0.439 72 G N -0.389 107.893 108.800 -0.863 0.000 2.428 72 G HA2 0.437 4.397 3.960 0.000 0.000 0.305 72 G HA3 0.437 4.397 3.960 0.000 0.000 0.305 72 G C -1.590 172.476 174.900 -1.391 0.000 1.260 72 G CA -0.475 43.963 45.100 -1.104 0.000 0.853 72 G HN 0.375 nan 8.290 nan 0.000 0.480 73 T N 0.472 114.504 114.554 -0.869 0.000 2.921 73 T HA 0.509 4.859 4.350 0.000 0.000 0.297 73 T C -1.247 173.507 174.700 0.089 0.000 1.013 73 T CA -0.311 61.581 62.100 -0.348 0.000 0.990 73 T CB 1.759 70.556 68.868 -0.118 0.000 1.023 73 T HN 0.750 nan 8.240 nan 0.000 0.447 74 L N 4.675 125.960 121.223 0.104 0.000 2.275 74 L HA 0.599 4.939 4.340 0.000 0.000 0.288 74 L C -1.168 175.719 176.870 0.028 0.000 1.046 74 L CA -0.331 54.513 54.840 0.007 0.000 0.805 74 L CB 0.243 42.038 42.059 -0.439 0.000 1.193 74 L HN 0.569 nan 8.230 nan 0.000 0.426 75 L N 6.712 128.005 121.223 0.118 0.000 2.287 75 L HA 0.526 4.866 4.340 0.000 0.000 0.287 75 L C -0.368 176.577 176.870 0.126 0.000 1.022 75 L CA -0.235 54.649 54.840 0.074 0.000 0.814 75 L CB 1.514 43.677 42.059 0.173 0.000 1.217 75 L HN 0.733 nan 8.230 nan 0.000 0.420 76 M N 1.696 121.280 119.600 -0.027 0.000 2.393 76 M HA 0.591 5.071 4.480 0.000 0.000 0.299 76 M C -0.092 176.195 176.300 -0.022 0.000 1.103 76 M CA -0.312 55.029 55.300 0.068 0.000 0.910 76 M CB 2.740 35.357 32.600 0.030 0.000 1.659 76 M HN 0.665 nan 8.290 nan 0.000 0.445 77 G N 0.866 109.759 108.800 0.155 0.000 2.971 77 G HA2 0.709 4.669 3.960 0.000 0.000 0.235 77 G HA3 0.709 4.669 3.960 0.000 0.000 0.235 77 G C -1.055 173.899 174.900 0.091 0.000 1.351 77 G CA -0.474 44.688 45.100 0.103 0.000 1.039 77 G HN 0.709 nan 8.290 nan 0.000 0.563 78 S N -1.861 113.898 115.700 0.100 0.000 2.621 78 S HA 0.520 4.990 4.470 0.000 0.000 0.302 78 S C 0.748 175.395 174.600 0.078 0.000 1.093 78 S CA 0.419 58.657 58.200 0.063 0.000 1.017 78 S CB 1.867 65.082 63.200 0.025 0.000 1.077 78 S HN 1.188 nan 8.310 nan 0.000 0.517 79 S N 0.287 115.960 115.700 -0.045 0.000 2.540 79 S HA 0.105 4.575 4.470 0.000 0.000 0.218 79 S C 1.307 175.785 174.600 -0.205 0.000 0.977 79 S CA 0.292 58.339 58.200 -0.255 0.000 0.918 79 S CB -0.521 62.567 63.200 -0.187 0.000 0.806 79 S HN 0.886 nan 8.310 nan 0.000 0.496 80 S N 1.433 117.100 115.700 -0.055 0.000 2.468 80 S HA 0.358 4.828 4.470 0.000 0.000 0.226 80 S C 0.718 175.325 174.600 0.010 0.000 1.051 80 S CA -0.437 57.744 58.200 -0.032 0.000 0.943 80 S CB -0.669 62.514 63.200 -0.029 0.000 0.810 80 S HN 0.439 nan 8.310 nan 0.000 0.509 81 L N 1.497 122.732 121.223 0.021 0.000 2.475 81 L HA 0.312 4.652 4.340 0.000 0.000 0.250 81 L C 1.627 178.519 176.870 0.037 0.000 1.224 81 L CA -0.471 54.343 54.840 -0.044 0.000 0.821 81 L CB 0.270 42.218 42.059 -0.186 0.000 1.141 81 L HN 0.042 nan 8.230 nan 0.000 0.494 82 K N -0.374 119.989 120.400 -0.061 0.000 2.362 82 K HA -0.070 4.250 4.320 0.000 0.000 0.200 82 K C -0.686 175.874 176.600 -0.066 0.000 1.046 82 K CA 1.049 57.359 56.287 0.038 0.000 0.952 82 K CB -0.053 32.489 32.500 0.069 0.000 0.753 82 K HN 0.458 nan 8.250 nan 0.000 0.466 83 Y N -4.702 115.491 120.300 -0.179 0.000 2.615 83 Y HA 0.357 4.907 4.550 0.000 0.000 0.341 83 Y C -2.624 173.135 175.900 -0.235 0.000 1.089 83 Y CA -3.102 54.739 58.100 -0.433 0.000 1.049 83 Y CB 0.664 39.022 38.460 -0.171 0.000 1.296 83 Y HN -0.264 nan 8.280 nan 0.000 0.470 84 P HA 0.026 nan 4.420 nan 0.000 0.216 84 P C 0.486 177.933 177.300 0.246 0.000 1.153 84 P CA 2.511 65.743 63.100 0.220 0.000 0.858 84 P CB -0.120 31.709 31.700 0.214 0.000 0.789 85 G N -1.030 108.016 108.800 0.410 0.000 2.795 85 G HA2 -0.185 3.775 3.960 0.000 0.000 0.664 85 G HA3 -0.185 3.775 3.960 0.000 0.000 0.664 85 G C -0.829 174.147 174.900 0.126 0.000 1.381 85 G CA -0.623 44.649 45.100 0.287 0.000 0.853 85 G HN 0.422 nan 8.290 nan 0.000 0.545 86 Q N 0.947 120.757 119.800 0.016 0.000 2.300 86 Q HA 0.493 4.833 4.340 0.000 0.000 0.280 86 Q C -1.347 174.465 176.000 -0.312 0.000 1.033 86 Q CA -0.488 55.216 55.803 -0.165 0.000 0.903 86 Q CB 0.692 29.367 28.738 -0.104 0.000 1.195 86 Q HN 0.581 nan 8.270 nan 0.000 0.386 87 P HA 0.109 nan 4.420 nan 0.000 0.279 87 P C -1.180 175.895 177.300 -0.374 0.000 1.252 87 P CA -0.429 62.270 63.100 -0.668 0.000 0.811 87 P CB 0.783 31.675 31.700 -1.346 0.000 1.035 88 Q N 0.416 120.063 119.800 -0.256 0.000 2.332 88 Q HA 0.206 4.546 4.340 0.000 0.000 0.263 88 Q C -0.096 175.815 176.000 -0.149 0.000 0.979 88 Q CA 0.414 56.123 55.803 -0.157 0.000 0.885 88 Q CB 0.526 29.200 28.738 -0.106 0.000 1.218 88 Q HN 0.334 nan 8.270 nan 0.000 0.405 89 E N 2.871 123.011 120.200 -0.100 0.000 2.145 89 E HA 0.379 4.729 4.350 0.000 0.000 0.262 89 E C -1.072 175.508 176.600 -0.033 0.000 0.883 89 E CA -0.440 55.928 56.400 -0.052 0.000 0.748 89 E CB 1.091 30.779 29.700 -0.019 0.000 1.140 89 E HN 0.381 nan 8.360 nan 0.000 0.417 90 I N 4.252 124.799 120.570 -0.037 0.000 2.436 90 I HA 0.283 4.453 4.170 0.000 0.000 0.289 90 I C -2.414 173.679 176.117 -0.039 0.000 1.010 90 I CA -2.465 58.813 61.300 -0.037 0.000 1.098 90 I CB 1.564 39.530 38.000 -0.056 0.000 1.266 90 I HN 0.237 nan 8.210 nan 0.000 0.434 91 P HA 0.314 nan 4.420 nan 0.000 0.275 91 P C -1.048 176.263 177.300 0.020 0.000 1.228 91 P CA -0.089 62.957 63.100 -0.089 0.000 0.786 91 P CB 0.390 32.069 31.700 -0.034 0.000 0.927 92 F N 1.084 121.012 119.950 -0.037 0.000 2.629 92 F HA 0.845 5.372 4.527 0.000 0.000 0.316 92 F C -0.933 174.895 175.800 0.047 0.000 1.081 92 F CA -1.534 56.408 58.000 -0.096 0.000 0.954 92 F CB 1.019 39.955 39.000 -0.108 0.000 1.337 92 F HN 0.312 nan 8.300 nan 0.000 0.474 93 F N -1.516 118.639 119.950 0.342 0.000 2.824 93 F HA 0.514 5.041 4.527 0.000 0.000 0.330 93 F C -0.466 175.473 175.800 0.230 0.000 1.175 93 F CA -1.651 56.467 58.000 0.197 0.000 0.974 93 F CB 0.757 39.804 39.000 0.078 0.000 1.430 93 F HN 0.828 nan 8.300 nan 0.000 0.507 94 Q N 1.351 121.391 119.800 0.400 0.000 2.315 94 Q HA 0.069 4.409 4.340 0.000 0.000 0.289 94 Q C 0.022 176.146 176.000 0.205 0.000 1.044 94 Q CA 0.690 56.644 55.803 0.252 0.000 0.920 94 Q CB 0.145 29.002 28.738 0.197 0.000 1.214 94 Q HN 0.828 nan 8.270 nan 0.000 0.392 95 N N 1.359 120.122 118.700 0.104 0.000 2.747 95 N HA -0.153 4.588 4.740 0.000 0.000 0.249 95 N C -1.373 174.127 175.510 -0.017 0.000 1.107 95 N CA 1.355 54.436 53.050 0.052 0.000 0.707 95 N CB -1.181 37.356 38.487 0.083 0.000 1.054 95 N HN 0.794 nan 8.380 nan 0.000 0.555 96 T N -4.234 110.264 114.554 -0.094 0.000 2.952 96 T HA 0.710 5.060 4.350 0.000 0.000 0.286 96 T C 0.310 174.939 174.700 -0.118 0.000 1.024 96 T CA -0.303 61.700 62.100 -0.162 0.000 1.029 96 T CB 2.587 71.273 68.868 -0.302 0.000 1.094 96 T HN 0.125 nan 8.240 nan 0.000 0.515 97 T N 0.868 115.365 114.554 -0.095 0.000 2.903 97 T HA 0.719 5.069 4.350 0.000 0.000 0.299 97 T C -1.945 172.727 174.700 -0.046 0.000 1.093 97 T CA -0.918 61.077 62.100 -0.175 0.000 1.002 97 T CB 0.778 69.567 68.868 -0.132 0.000 1.127 97 T HN 0.740 nan 8.240 nan 0.000 0.488 98 F N 0.105 120.013 119.950 -0.070 0.000 2.628 98 F HA 0.793 5.320 4.527 0.000 0.000 0.309 98 F C -0.685 175.133 175.800 0.029 0.000 1.108 98 F CA -1.008 56.956 58.000 -0.061 0.000 0.971 98 F CB 1.206 40.120 39.000 -0.143 0.000 1.279 98 F HN 0.376 nan 8.300 nan 0.000 0.441 99 S N 3.074 118.878 115.700 0.172 0.000 2.501 99 S HA 0.686 5.156 4.470 0.000 0.000 0.301 99 S C -0.735 173.943 174.600 0.131 0.000 1.096 99 S CA -0.655 57.614 58.200 0.115 0.000 1.063 99 S CB 1.477 64.700 63.200 0.037 0.000 1.042 99 S HN 0.480 nan 8.310 nan 0.000 0.494 100 I N 4.042 124.681 120.570 0.115 0.000 2.291 100 I HA 0.317 4.487 4.170 0.000 0.000 0.290 100 I C -2.290 173.830 176.117 0.005 0.000 1.050 100 I CA -2.908 58.397 61.300 0.009 0.000 1.245 100 I CB -0.077 37.832 38.000 -0.151 0.000 1.405 100 I HN 0.271 nan 8.210 nan 0.000 0.478 101 P HA -0.042 nan 4.420 nan 0.000 0.266 101 P C 0.052 177.365 177.300 0.022 0.000 1.186 101 P CA -0.180 62.926 63.100 0.010 0.000 0.767 101 P CB 0.463 32.164 31.700 0.002 0.000 0.820 102 V N 3.904 123.837 119.914 0.033 0.000 2.584 102 V HA -0.150 3.970 4.120 0.000 0.000 0.303 102 V C 1.323 177.441 176.094 0.041 0.000 1.035 102 V CA 1.303 63.638 62.300 0.057 0.000 1.172 102 V CB -1.402 30.445 31.823 0.040 0.000 0.896 102 V HN 0.796 nan 8.190 nan 0.000 0.486 103 N N 1.247 119.990 118.700 0.071 0.000 2.936 103 N HA -0.162 4.578 4.740 0.000 0.000 0.236 103 N C -0.163 175.351 175.510 0.007 0.000 0.930 103 N CA 0.922 53.990 53.050 0.030 0.000 0.966 103 N CB -0.514 37.956 38.487 -0.028 0.000 1.090 103 N HN 0.776 nan 8.380 nan 0.000 0.592 104 D N 1.653 122.062 120.400 0.015 0.000 2.425 104 D HA 0.127 4.767 4.640 0.000 0.000 0.247 104 D C -2.167 174.208 176.300 0.125 0.000 1.147 104 D CA -0.875 53.146 54.000 0.035 0.000 0.879 104 D CB 0.526 41.338 40.800 0.019 0.000 1.179 104 D HN 0.146 nan 8.370 nan 0.000 0.456 105 P HA 0.097 nan 4.420 nan 0.000 0.271 105 P C -0.549 176.883 177.300 0.220 0.000 1.220 105 P CA 0.174 63.281 63.100 0.012 0.000 0.768 105 P CB 0.615 32.130 31.700 -0.310 0.000 0.848 106 H N 0.951 119.954 119.070 -0.111 0.000 3.017 106 H HA 0.598 5.154 4.556 0.000 0.000 0.346 106 H C -1.607 173.744 175.328 0.038 0.000 1.286 106 H CA -0.929 55.160 56.048 0.068 0.000 1.120 106 H CB 1.637 31.416 29.762 0.028 0.000 1.860 106 H HN 0.466 nan 8.280 nan 0.000 0.542 107 Q N 1.296 121.268 119.800 0.286 0.000 2.309 107 Q HA 0.536 4.876 4.340 0.000 0.000 0.273 107 Q C -1.985 174.214 176.000 0.332 0.000 1.040 107 Q CA -0.877 55.087 55.803 0.268 0.000 0.834 107 Q CB 3.076 32.000 28.738 0.311 0.000 1.345 107 Q HN 0.501 nan 8.270 nan 0.000 0.414 108 V N 3.661 123.794 119.914 0.365 0.000 2.384 108 V HA 0.489 4.609 4.120 0.000 0.000 0.287 108 V C -1.058 175.313 176.094 0.462 0.000 1.020 108 V CA -0.545 61.987 62.300 0.387 0.000 0.850 108 V CB 1.089 33.130 31.823 0.363 0.000 0.987 108 V HN 0.760 nan 8.190 nan 0.000 0.436 109 W N 5.987 127.410 121.300 0.206 0.000 2.532 109 W HA 0.503 5.163 4.660 -0.000 0.000 0.321 109 W C -0.248 176.323 176.519 0.086 0.000 1.037 109 W CA -1.504 55.923 57.345 0.136 0.000 1.220 109 W CB 1.373 30.884 29.460 0.087 0.000 1.361 109 W HN 0.556 nan 8.180 nan 0.000 0.468 110 N N 3.287 122.060 118.700 0.123 0.000 2.663 110 N HA 0.027 4.767 4.740 0.000 0.000 0.250 110 N C 0.584 175.790 175.510 -0.506 0.000 1.129 110 N CA 0.376 53.355 53.050 -0.117 0.000 0.995 110 N CB 0.570 39.096 38.487 0.065 0.000 1.324 110 N HN 0.355 nan 8.380 nan 0.000 0.512 111 S N 0.691 115.770 115.700 -1.035 0.000 2.603 111 S HA -0.007 4.463 4.470 0.000 0.000 0.220 111 S C 0.458 174.728 174.600 -0.551 0.000 0.967 111 S CA -0.408 57.023 58.200 -1.282 0.000 0.920 111 S CB -0.049 62.022 63.200 -1.882 0.000 0.773 111 S HN 0.549 nan 8.310 nan 0.000 0.529 112 D N 1.653 121.847 120.400 -0.343 0.000 2.345 112 D HA 0.155 4.795 4.640 0.000 0.000 0.247 112 D C 0.935 177.143 176.300 -0.153 0.000 1.108 112 D CA -0.097 53.790 54.000 -0.189 0.000 0.894 112 D CB 0.766 41.504 40.800 -0.104 0.000 1.203 112 D HN 0.098 nan 8.370 nan 0.000 0.430 113 E N 1.384 121.479 120.200 -0.175 0.000 2.371 113 E HA -0.083 4.267 4.350 0.000 0.000 0.194 113 E C 0.508 176.800 176.600 -0.513 0.000 1.012 113 E CA 0.671 56.873 56.400 -0.331 0.000 0.860 113 E CB 0.266 29.718 29.700 -0.413 0.000 0.811 113 E HN 0.605 nan 8.360 nan 0.000 0.502 114 H N -0.551 118.518 119.070 -0.001 0.000 3.091 114 H HA 0.112 4.668 4.556 0.000 0.000 0.249 114 H C 0.255 175.593 175.328 0.016 0.000 0.985 114 H CA -0.065 55.989 56.048 0.010 0.000 1.177 114 H CB 0.762 30.528 29.762 0.006 0.000 1.456 114 H HN 0.055 nan 8.280 nan 0.000 0.467 115 E N 1.275 121.539 120.200 0.107 0.000 2.202 115 E HA 0.215 4.565 4.350 0.000 0.000 0.272 115 E C -0.941 175.699 176.600 0.067 0.000 0.951 115 E CA -0.984 55.468 56.400 0.085 0.000 0.813 115 E CB 1.567 31.313 29.700 0.077 0.000 1.151 115 E HN -0.036 nan 8.360 nan 0.000 0.398 116 D N 1.467 121.912 120.400 0.075 0.000 2.382 116 D HA 0.144 4.784 4.640 0.000 0.000 0.240 116 D C -0.595 175.763 176.300 0.097 0.000 1.146 116 D CA -0.168 53.882 54.000 0.083 0.000 0.897 116 D CB 0.898 41.747 40.800 0.082 0.000 1.197 116 D HN 0.334 nan 8.370 nan 0.000 0.432 117 L N 1.447 122.744 121.223 0.123 0.000 2.296 117 L HA 0.328 4.668 4.340 0.000 0.000 0.286 117 L C -0.767 176.202 176.870 0.165 0.000 1.023 117 L CA -0.231 54.707 54.840 0.163 0.000 0.812 117 L CB 1.341 43.528 42.059 0.212 0.000 1.223 117 L HN 0.255 nan 8.230 nan 0.000 0.421 118 Q N 4.410 124.300 119.800 0.151 0.000 2.310 118 Q HA 0.708 5.048 4.340 0.000 0.000 0.270 118 Q C -1.580 174.493 176.000 0.122 0.000 1.025 118 Q CA -0.786 55.091 55.803 0.123 0.000 0.772 118 Q CB 2.037 30.825 28.738 0.085 0.000 1.253 118 Q HN 0.718 nan 8.270 nan 0.000 0.450 119 V N 1.195 121.184 119.914 0.124 0.000 3.001 119 V HA 0.666 4.786 4.120 0.000 0.000 0.314 119 V C -0.903 175.208 176.094 0.029 0.000 1.099 119 V CA -1.081 61.278 62.300 0.098 0.000 0.989 119 V CB 1.873 33.820 31.823 0.207 0.000 1.040 119 V HN 0.746 nan 8.190 nan 0.000 0.434 120 L N 2.656 123.858 121.223 -0.035 0.000 2.295 120 L HA 0.714 5.054 4.340 0.000 0.000 0.285 120 L C -0.693 176.052 176.870 -0.207 0.000 1.035 120 L CA -0.664 54.116 54.840 -0.100 0.000 0.806 120 L CB 1.902 43.898 42.059 -0.106 0.000 1.214 120 L HN 0.604 nan 8.230 nan 0.000 0.426 121 V N 4.865 124.611 119.914 -0.281 0.000 2.495 121 V HA 0.504 4.624 4.120 0.000 0.000 0.298 121 V C -0.186 175.551 176.094 -0.596 0.000 1.031 121 V CA -0.479 61.488 62.300 -0.555 0.000 0.871 121 V CB 1.975 33.477 31.823 -0.535 0.000 0.988 121 V HN 0.485 nan 8.190 nan 0.000 0.432 122 I N 5.744 125.962 120.570 -0.587 0.000 2.509 122 I HA 0.631 4.801 4.170 0.000 0.000 0.293 122 I C -0.342 175.457 176.117 -0.530 0.000 1.020 122 I CA -0.439 60.556 61.300 -0.509 0.000 1.088 122 I CB 1.873 39.675 38.000 -0.331 0.000 1.267 122 I HN 0.632 nan 8.210 nan 0.000 0.430 123 I N 1.548 121.798 120.570 -0.533 0.000 2.892 123 I HA 0.765 4.935 4.170 0.000 0.000 0.306 123 I C -0.052 175.906 176.117 -0.266 0.000 1.078 123 I CA -0.571 60.467 61.300 -0.437 0.000 1.032 123 I CB 2.225 39.900 38.000 -0.541 0.000 1.229 123 I HN 0.581 nan 8.210 nan 0.000 0.435 124 S N 1.992 117.582 115.700 -0.184 0.000 2.738 124 S HA 0.535 5.005 4.470 0.000 0.000 0.284 124 S C 0.174 174.728 174.600 -0.076 0.000 1.146 124 S CA -0.785 57.349 58.200 -0.110 0.000 0.997 124 S CB 0.898 64.054 63.200 -0.074 0.000 1.081 124 S HN 0.842 nan 8.310 nan 0.000 0.553 125 R N -0.502 119.976 120.500 -0.038 0.000 3.109 125 R HA -0.118 4.222 4.340 0.000 0.000 0.241 125 R C -2.304 174.002 176.300 0.009 0.000 0.882 125 R CA 0.461 56.556 56.100 -0.009 0.000 0.604 125 R CB -2.246 28.053 30.300 -0.001 0.000 1.040 125 R HN 0.596 nan 8.270 nan 0.000 0.480 126 P HA 0.198 nan 4.420 nan 0.000 0.274 126 P C -2.126 175.249 177.300 0.126 0.000 1.237 126 P CA -1.196 61.953 63.100 0.082 0.000 0.793 126 P CB 0.660 32.406 31.700 0.075 0.000 0.977 127 P HA 0.218 nan 4.420 nan 0.000 0.278 127 P C -0.560 176.894 177.300 0.258 0.000 1.266 127 P CA -0.482 62.795 63.100 0.295 0.000 0.807 127 P CB 0.499 32.452 31.700 0.421 0.000 1.094 128 A N 1.871 124.895 122.820 0.341 0.000 2.511 128 A HA 0.221 4.541 4.320 0.000 0.000 0.242 128 A C 0.114 177.809 177.584 0.186 0.000 1.069 128 A CA 0.195 52.392 52.037 0.267 0.000 0.763 128 A CB -0.413 18.841 19.000 0.424 0.000 1.001 128 A HN 0.294 nan 8.150 nan 0.000 0.498 129 K N 3.042 123.479 120.400 0.061 0.000 2.423 129 K HA 0.451 4.771 4.320 0.000 0.000 0.234 129 K C -0.924 175.689 176.600 0.022 0.000 1.051 129 K CA 0.027 56.255 56.287 -0.097 0.000 1.021 129 K CB 0.341 32.697 32.500 -0.241 0.000 1.474 129 K HN 0.584 nan 8.250 nan 0.000 0.474 130 I N 2.656 123.232 120.570 0.011 0.000 2.342 130 I HA 0.308 4.478 4.170 0.000 0.000 0.291 130 I C -0.260 175.834 176.117 -0.038 0.000 1.010 130 I CA -0.693 60.647 61.300 0.067 0.000 1.308 130 I CB 0.492 38.384 38.000 -0.180 0.000 1.400 130 I HN 0.223 nan 8.210 nan 0.000 0.488 131 F N 6.421 126.432 119.950 0.100 0.000 2.436 131 F HA 0.501 5.028 4.527 0.000 0.000 0.340 131 F C -0.066 175.737 175.800 0.006 0.000 1.113 131 F CA -0.505 57.504 58.000 0.016 0.000 1.022 131 F CB 1.151 40.127 39.000 -0.041 0.000 1.128 131 F HN 0.146 nan 8.300 nan 0.000 0.466 132 L N 4.115 125.396 121.223 0.096 0.000 2.309 132 L HA 0.440 4.780 4.340 0.000 0.000 0.282 132 L C -1.037 175.795 176.870 -0.063 0.000 1.036 132 L CA -0.923 53.969 54.840 0.087 0.000 0.806 132 L CB 1.036 43.135 42.059 0.068 0.000 1.220 132 L HN 0.478 nan 8.230 nan 0.000 0.429 133 Y N -0.009 120.277 120.300 -0.023 0.000 2.420 133 Y HA 0.175 4.725 4.550 0.000 0.000 0.334 133 Y C 0.701 176.524 175.900 -0.129 0.000 1.094 133 Y CA -0.959 57.087 58.100 -0.089 0.000 1.126 133 Y CB 1.190 39.534 38.460 -0.193 0.000 1.217 133 Y HN 0.631 nan 8.280 nan 0.000 0.462 134 D N -1.567 118.847 120.400 0.024 0.000 2.348 134 D HA 0.060 4.700 4.640 0.000 0.000 0.211 134 D C -0.449 175.805 176.300 -0.077 0.000 0.998 134 D CA 0.588 54.571 54.000 -0.028 0.000 0.873 134 D CB 0.140 40.923 40.800 -0.028 0.000 0.925 134 D HN 0.537 nan 8.370 nan 0.000 0.524 135 D N -2.095 118.247 120.400 -0.097 0.000 2.710 135 D HA 0.046 4.686 4.640 0.000 0.000 0.276 135 D C -0.614 175.563 176.300 -0.205 0.000 1.267 135 D CA -1.067 52.829 54.000 -0.173 0.000 0.772 135 D CB -0.371 40.402 40.800 -0.044 0.000 1.299 135 D HN -0.021 nan 8.370 nan 0.000 0.421 136 W N 0.335 121.621 121.300 -0.024 0.000 2.721 136 W HA 0.044 4.704 4.660 0.000 0.000 0.245 136 W C 1.940 178.440 176.519 -0.031 0.000 1.276 136 W CA 0.960 58.279 57.345 -0.043 0.000 1.342 136 W CB -0.091 29.347 29.460 -0.037 0.000 1.135 136 W HN 0.490 nan 8.180 nan 0.000 0.654 137 S N -0.878 114.857 115.700 0.057 0.000 2.556 137 S HA 0.139 4.609 4.470 0.000 0.000 0.216 137 S C 0.742 175.247 174.600 -0.159 0.000 0.970 137 S CA -0.539 57.549 58.200 -0.187 0.000 0.912 137 S CB -0.382 62.663 63.200 -0.258 0.000 0.790 137 S HN 0.207 nan 8.310 nan 0.000 0.504 138 M N 3.428 123.032 119.600 0.007 0.000 2.246 138 M HA 0.291 4.771 4.480 0.000 0.000 0.350 138 M C -2.657 173.709 176.300 0.111 0.000 1.406 138 M CA -1.836 53.497 55.300 0.054 0.000 1.089 138 M CB 0.593 33.258 32.600 0.108 0.000 1.782 138 M HN -0.060 nan 8.290 nan 0.000 0.457 139 P HA 0.074 nan 4.420 nan 0.000 0.269 139 P C -0.570 176.756 177.300 0.043 0.000 1.209 139 P CA 0.258 63.388 63.100 0.049 0.000 0.776 139 P CB 0.294 32.033 31.700 0.064 0.000 0.876 140 H N 0.190 119.382 119.070 0.203 0.000 2.387 140 H HA -0.145 4.411 4.556 0.000 0.000 0.299 140 H C 1.825 177.121 175.328 -0.054 0.000 1.099 140 H CA 2.278 58.403 56.048 0.127 0.000 1.315 140 H CB -0.603 29.220 29.762 0.101 0.000 1.380 140 H HN 0.506 nan 8.280 nan 0.000 0.513 141 T N -1.866 112.733 114.554 0.075 0.000 2.962 141 T HA -0.007 4.343 4.350 0.000 0.000 0.270 141 T C 2.079 176.764 174.700 -0.025 0.000 1.088 141 T CA 0.783 62.883 62.100 0.001 0.000 1.127 141 T CB -0.157 68.722 68.868 0.019 0.000 0.883 141 T HN 0.401 nan 8.240 nan 0.000 0.493 142 A N 1.246 124.047 122.820 -0.032 0.000 2.132 142 A HA 0.718 5.038 4.320 0.000 0.000 0.213 142 A C 1.564 179.087 177.584 -0.102 0.000 1.154 142 A CA 0.261 52.270 52.037 -0.046 0.000 0.753 142 A CB -0.772 18.209 19.000 -0.033 0.000 0.826 142 A HN 0.784 nan 8.150 nan 0.000 0.469 143 A N 0.058 122.739 122.820 -0.231 0.000 2.531 143 A HA 0.416 4.736 4.320 0.000 0.000 0.236 143 A C 0.164 177.751 177.584 0.006 0.000 1.062 143 A CA 0.101 51.936 52.037 -0.338 0.000 0.760 143 A CB -0.068 18.470 19.000 -0.770 0.000 0.995 143 A HN 0.463 nan 8.150 nan 0.000 0.501 144 V N 4.307 124.226 119.914 0.008 0.000 2.385 144 V HA 0.181 4.301 4.120 0.000 0.000 0.269 144 V C 0.272 176.361 176.094 -0.009 0.000 1.043 144 V CA -0.457 61.867 62.300 0.040 0.000 0.906 144 V CB 0.732 32.541 31.823 -0.022 0.000 0.995 144 V HN 0.785 nan 8.190 nan 0.000 0.467 145 L N 5.701 126.841 121.223 -0.138 0.000 2.455 145 L HA 0.362 4.702 4.340 0.000 0.000 0.272 145 L C 0.198 176.926 176.870 -0.238 0.000 1.174 145 L CA 0.261 54.776 54.840 -0.543 0.000 0.869 145 L CB 0.479 42.144 42.059 -0.658 0.000 1.130 145 L HN 0.634 nan 8.230 nan 0.000 0.474 146 K N 5.642 125.949 120.400 -0.155 0.000 2.499 146 K HA 0.362 4.682 4.320 0.000 0.000 0.215 146 K C -1.877 174.706 176.600 -0.030 0.000 1.041 146 K CA -0.236 55.995 56.287 -0.093 0.000 1.031 146 K CB -0.152 32.320 32.500 -0.046 0.000 1.479 146 K HN 0.442 nan 8.250 nan 0.000 0.518 147 F N 4.667 124.450 119.950 -0.278 0.000 2.539 147 F HA 0.594 5.121 4.527 -0.000 0.000 0.318 147 F C -2.320 173.179 175.800 -0.502 0.000 1.135 147 F CA -2.348 55.457 58.000 -0.326 0.000 0.915 147 F CB 1.250 40.079 39.000 -0.284 0.000 1.176 147 F HN 0.357 nan 8.300 nan 0.000 0.440 148 P HA 0.155 nan 4.420 nan 0.000 0.272 148 P C -0.687 176.299 177.300 -0.523 0.000 1.230 148 P CA -0.066 62.333 63.100 -1.168 0.000 0.788 148 P CB 0.714 31.683 31.700 -1.218 0.000 0.949 149 F N 1.041 120.683 119.950 -0.513 0.000 2.403 149 F HA 0.010 4.537 4.527 -0.000 0.000 0.320 149 F C 1.952 177.259 175.800 -0.822 0.000 1.176 149 F CA -0.231 57.347 58.000 -0.704 0.000 1.206 149 F CB 0.640 39.060 39.000 -0.966 0.000 1.235 149 F HN 0.168 nan 8.300 nan 0.000 0.565 150 V N 0.840 119.949 119.914 -1.343 0.000 2.469 150 V HA -0.256 3.864 4.120 0.000 0.000 0.251 150 V C 1.458 177.082 176.094 -0.783 0.000 1.064 150 V CA 1.828 63.614 62.300 -0.857 0.000 1.066 150 V CB -1.635 29.790 31.823 -0.663 0.000 0.667 150 V HN 0.924 nan 8.190 nan 0.000 0.461 151 W N 0.541 121.327 121.300 -0.857 0.000 3.077 151 W HA 0.360 5.020 4.660 -0.000 0.000 0.245 151 W C 1.173 177.356 176.519 -0.560 0.000 1.316 151 W CA 0.124 56.697 57.345 -1.287 0.000 1.537 151 W CB -0.857 27.605 29.460 -1.664 0.000 1.131 151 W HN 0.185 nan 8.180 nan 0.000 0.695 152 D N 0.487 120.734 120.400 -0.255 0.000 2.441 152 D HA -0.041 4.599 4.640 0.000 0.000 0.210 152 D C 1.487 177.733 176.300 -0.090 0.000 1.102 152 D CA 0.249 54.217 54.000 -0.054 0.000 0.840 152 D CB 0.163 40.963 40.800 0.001 0.000 0.990 152 D HN 0.337 nan 8.370 nan 0.000 0.505 153 E N 1.077 121.164 120.200 -0.189 0.000 2.038 153 E HA -0.178 4.172 4.350 0.000 0.000 0.195 153 E C 1.202 177.794 176.600 -0.013 0.000 1.000 153 E CA 1.043 57.356 56.400 -0.146 0.000 0.803 153 E CB 0.171 29.758 29.700 -0.190 0.000 0.750 153 E HN 0.149 nan 8.360 nan 0.000 0.448 154 D N 0.175 120.580 120.400 0.007 0.000 2.104 154 D HA -0.140 4.500 4.640 0.000 0.000 0.194 154 D C 2.046 178.369 176.300 0.039 0.000 0.994 154 D CA 0.935 54.954 54.000 0.032 0.000 0.830 154 D CB -0.494 40.338 40.800 0.054 0.000 0.959 154 D HN 0.229 nan 8.370 nan 0.000 0.452 155 c N 0.242 118.870 118.600 0.047 0.000 2.450 155 c HA -0.045 4.525 4.570 0.000 0.000 0.279 155 c C 2.463 176.578 174.090 0.042 0.000 1.335 155 c CA -0.390 55.960 56.329 0.036 0.000 1.749 155 c CB -1.224 41.304 42.510 0.032 0.000 1.963 155 c HN 0.264 nan 8.230 nan 0.000 0.501 156 F N 2.644 122.543 119.950 -0.085 0.000 2.075 156 F HA -0.151 4.376 4.527 0.000 0.000 0.297 156 F C 2.386 178.127 175.800 -0.099 0.000 1.113 156 F CA 1.906 59.836 58.000 -0.118 0.000 1.218 156 F CB -0.309 38.546 39.000 -0.242 0.000 0.984 156 F HN 0.145 nan 8.300 nan 0.000 0.472 157 E N 0.820 121.092 120.200 0.119 0.000 2.118 157 E HA -0.214 4.136 4.350 0.000 0.000 0.195 157 E C 2.345 178.899 176.600 -0.077 0.000 0.992 157 E CA 1.239 57.643 56.400 0.007 0.000 0.804 157 E CB -1.117 28.612 29.700 0.047 0.000 0.741 157 E HN 0.518 nan 8.360 nan 0.000 0.458 158 A N 0.999 123.785 122.820 -0.056 0.000 2.121 158 A HA 0.089 4.409 4.320 0.000 0.000 0.218 158 A C 2.167 179.697 177.584 -0.090 0.000 1.154 158 A CA 1.401 53.404 52.037 -0.057 0.000 0.679 158 A CB -0.191 18.792 19.000 -0.028 0.000 0.795 158 A HN 0.218 nan 8.150 nan 0.000 0.458 159 A N -0.664 122.067 122.820 -0.148 0.000 2.308 159 A HA 0.270 4.590 4.320 0.000 0.000 0.217 159 A C 1.055 178.514 177.584 -0.209 0.000 1.216 159 A CA -0.135 51.805 52.037 -0.163 0.000 0.864 159 A CB -0.062 18.836 19.000 -0.170 0.000 0.902 159 A HN 0.469 nan 8.150 nan 0.000 0.499 160 K N 0.000 120.255 120.400 -0.241 0.000 2.780 160 K HA 0.000 4.320 4.320 0.000 0.000 0.191 160 K CA 0.000 56.159 56.287 -0.213 0.000 0.838 160 K CB 0.000 32.388 32.500 -0.187 0.000 1.064 160 K HN 0.000 nan 8.250 nan 0.000 0.543