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 1cqv_1_A DATA FIRST_RESID 1 DATA SEQUENCE ESQPDPTPDE LHKSSEFTGT MGNMKYLYDD HYVSATKVMS VDKFLAHDLI DATA SEQUENCE YNISDKKLKN YDKVKTELLN EDLAKKYKDE VVDVYGSNYY VNCYFSSKXX DATA SEQUENCE XXXXXGGKTC MYGGITKHEG NHFDNGNLQN VLIRVYENKR NTISFEVQTD DATA SEQUENCE KKSVTAQELD IKARNFLINK KNLYEFNSSP YETGYIKFIE NNGNTFWYDM DATA SEQUENCE MPAPGDKFDQ SKYLMMYNDN KTVDSKSVKI EVHLTTKNG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.616 176.600 0.026 0.000 1.382 1 E CA 0.000 56.407 56.400 0.013 0.000 0.976 1 E CB 0.000 29.708 29.700 0.013 0.000 0.812 2 S N 1.086 116.812 115.700 0.044 0.000 2.572 2 S HA 0.391 4.861 4.470 -0.000 0.000 0.279 2 S C 0.419 175.064 174.600 0.075 0.000 1.341 2 S CA 0.187 58.432 58.200 0.074 0.000 1.043 2 S CB 1.226 64.474 63.200 0.081 0.000 0.887 2 S HN 0.610 nan 8.310 nan 0.000 0.516 3 Q N 1.958 121.822 119.800 0.107 0.000 2.304 3 Q HA 0.232 4.572 4.340 -0.000 0.000 0.260 3 Q C -2.297 173.797 176.000 0.157 0.000 0.965 3 Q CA -2.063 53.802 55.803 0.103 0.000 0.898 3 Q CB 0.290 29.065 28.738 0.063 0.000 1.196 3 Q HN 0.447 nan 8.270 nan 0.000 0.402 4 P HA -0.063 nan 4.420 nan 0.000 0.265 4 P C -0.833 176.585 177.300 0.197 0.000 1.187 4 P CA 0.086 63.256 63.100 0.117 0.000 0.766 4 P CB 0.458 32.204 31.700 0.077 0.000 0.820 5 D N 2.993 123.403 120.400 0.017 0.000 2.346 5 D HA 0.085 4.725 4.640 -0.000 0.000 0.236 5 D C -1.958 174.066 176.300 -0.461 0.000 1.259 5 D CA -0.843 52.978 54.000 -0.298 0.000 0.898 5 D CB -1.069 39.511 40.800 -0.367 0.000 1.178 5 D HN 0.250 nan 8.370 nan 0.000 0.457 6 P HA 0.006 nan 4.420 nan 0.000 0.262 6 P C -0.258 176.768 177.300 -0.457 0.000 1.182 6 P CA 0.230 62.741 63.100 -0.982 0.000 0.761 6 P CB 0.043 30.798 31.700 -1.574 0.000 0.795 7 T N 2.182 116.594 114.554 -0.236 0.000 2.898 7 T HA 0.186 4.536 4.350 -0.000 0.000 0.301 7 T C -1.518 173.096 174.700 -0.144 0.000 1.049 7 T CA -1.389 60.628 62.100 -0.139 0.000 1.095 7 T CB 0.230 69.069 68.868 -0.047 0.000 0.976 7 T HN 0.216 nan 8.240 nan 0.000 0.539 8 P HA -0.083 nan 4.420 nan 0.000 0.216 8 P C 1.156 178.436 177.300 -0.033 0.000 1.153 8 P CA 1.216 64.273 63.100 -0.071 0.000 0.848 8 P CB -0.058 31.616 31.700 -0.043 0.000 0.787 9 D N 0.569 120.961 120.400 -0.014 0.000 2.312 9 D HA -0.176 4.464 4.640 -0.000 0.000 0.211 9 D C 1.568 177.887 176.300 0.032 0.000 0.964 9 D CA 0.880 54.889 54.000 0.015 0.000 0.877 9 D CB -0.741 40.072 40.800 0.021 0.000 0.924 9 D HN 0.419 nan 8.370 nan 0.000 0.515 10 E N 0.432 120.642 120.200 0.017 0.000 2.340 10 E HA 0.037 4.387 4.350 -0.000 0.000 0.194 10 E C 0.847 177.481 176.600 0.056 0.000 0.996 10 E CA -0.337 56.098 56.400 0.058 0.000 0.869 10 E CB -0.202 29.546 29.700 0.080 0.000 0.835 10 E HN 0.188 nan 8.360 nan 0.000 0.493 11 L N 3.038 124.264 121.223 0.006 0.000 2.525 11 L HA 0.052 4.392 4.340 -0.000 0.000 0.278 11 L C 0.300 177.241 176.870 0.118 0.000 1.218 11 L CA 0.067 54.911 54.840 0.008 0.000 0.878 11 L CB 0.003 42.054 42.059 -0.013 0.000 1.127 11 L HN 0.232 nan 8.230 nan 0.000 0.492 12 H N 3.102 122.266 119.070 0.157 0.000 2.928 12 H HA 0.083 4.639 4.556 -0.000 0.000 0.338 12 H C -0.344 175.058 175.328 0.123 0.000 1.047 12 H CA -0.141 55.990 56.048 0.138 0.000 1.435 12 H CB 0.516 30.365 29.762 0.146 0.000 1.428 12 H HN 0.427 nan 8.280 nan 0.000 0.590 13 K N 1.679 122.224 120.400 0.241 0.000 2.213 13 K HA 0.070 4.390 4.320 -0.000 0.000 0.270 13 K C 0.894 177.597 176.600 0.172 0.000 1.002 13 K CA -0.328 56.065 56.287 0.177 0.000 0.868 13 K CB 1.512 34.094 32.500 0.138 0.000 1.093 13 K HN 0.682 nan 8.250 nan 0.000 0.454 14 S N 0.583 116.382 115.700 0.164 0.000 2.419 14 S HA -0.191 4.279 4.470 -0.000 0.000 0.233 14 S C 1.825 176.528 174.600 0.173 0.000 1.016 14 S CA 1.495 59.801 58.200 0.177 0.000 0.974 14 S CB -0.306 62.992 63.200 0.165 0.000 0.786 14 S HN 0.648 nan 8.310 nan 0.000 0.492 15 S N 1.605 117.381 115.700 0.127 0.000 2.474 15 S HA -0.013 4.457 4.470 -0.000 0.000 0.235 15 S C 1.340 175.996 174.600 0.092 0.000 0.997 15 S CA 0.737 58.994 58.200 0.094 0.000 0.949 15 S CB -0.482 62.760 63.200 0.070 0.000 0.766 15 S HN 0.722 nan 8.310 nan 0.000 0.517 16 E N -0.214 120.060 120.200 0.123 0.000 2.474 16 E HA 0.260 4.610 4.350 -0.000 0.000 0.195 16 E C -0.523 176.169 176.600 0.154 0.000 1.039 16 E CA -0.324 56.142 56.400 0.111 0.000 0.881 16 E CB 0.237 30.002 29.700 0.108 0.000 0.970 16 E HN 0.639 nan 8.360 nan 0.000 0.486 17 F N 0.179 120.136 119.950 0.010 0.000 2.427 17 F HA 0.261 4.788 4.527 -0.000 0.000 0.346 17 F C 0.731 176.522 175.800 -0.014 0.000 1.120 17 F CA -0.170 57.826 58.000 -0.007 0.000 1.033 17 F CB 1.883 40.869 39.000 -0.024 0.000 1.126 17 F HN -0.344 nan 8.300 nan 0.000 0.462 18 T N 4.009 118.150 114.554 -0.689 0.000 3.040 18 T HA 0.295 4.645 4.350 -0.000 0.000 0.266 18 T C 0.774 175.037 174.700 -0.729 0.000 1.005 18 T CA 0.361 62.137 62.100 -0.540 0.000 0.906 18 T CB -0.360 68.357 68.868 -0.252 0.000 1.082 18 T HN 0.788 nan 8.240 nan 0.000 0.531 19 G N 0.671 108.586 108.800 -1.474 0.000 2.504 19 G HA2 0.373 4.333 3.960 -0.000 0.000 0.257 19 G HA3 0.373 4.333 3.960 -0.000 0.000 0.257 19 G C -0.501 174.046 174.900 -0.589 0.000 1.451 19 G CA -0.236 44.344 45.100 -0.867 0.000 1.059 19 G HN 0.281 nan 8.290 nan 0.000 0.550 20 T N 1.057 115.495 114.554 -0.193 0.000 2.738 20 T HA 0.184 4.534 4.350 -0.000 0.000 0.298 20 T C 1.161 175.824 174.700 -0.061 0.000 0.962 20 T CA -0.279 61.694 62.100 -0.211 0.000 0.972 20 T CB 1.351 70.039 68.868 -0.301 0.000 0.928 20 T HN 0.361 nan 8.240 nan 0.000 0.474 21 M N 3.374 122.938 119.600 -0.059 0.000 2.460 21 M HA 0.137 4.617 4.480 -0.000 0.000 0.263 21 M C 2.140 178.316 176.300 -0.206 0.000 1.071 21 M CA 1.201 56.457 55.300 -0.074 0.000 1.096 21 M CB -0.612 32.002 32.600 0.023 0.000 1.408 21 M HN 0.709 nan 8.290 nan 0.000 0.463 22 G N -0.105 108.513 108.800 -0.304 0.000 2.498 22 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 22 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 22 G C 1.269 176.138 174.900 -0.052 0.000 1.119 22 G CA 0.843 45.858 45.100 -0.142 0.000 0.766 22 G HN 0.485 nan 8.290 nan 0.000 0.552 23 N N -0.146 118.496 118.700 -0.097 0.000 2.396 23 N HA -0.014 4.726 4.740 -0.000 0.000 0.180 23 N C 1.876 177.379 175.510 -0.012 0.000 1.028 23 N CA 0.889 53.956 53.050 0.029 0.000 0.893 23 N CB -0.133 38.458 38.487 0.174 0.000 0.967 23 N HN 0.403 nan 8.380 nan 0.000 0.440 24 M N 0.874 120.227 119.600 -0.413 0.000 2.299 24 M HA 0.073 4.553 4.480 -0.000 0.000 0.264 24 M C 1.838 177.958 176.300 -0.300 0.000 1.095 24 M CA 1.412 56.349 55.300 -0.605 0.000 1.165 24 M CB -0.102 31.747 32.600 -1.252 0.000 1.349 24 M HN -0.119 nan 8.290 nan 0.000 0.446 25 K N -0.935 119.332 120.400 -0.223 0.000 2.074 25 K HA -0.280 4.040 4.320 -0.000 0.000 0.209 25 K C 2.116 178.819 176.600 0.172 0.000 1.048 25 K CA 2.130 58.478 56.287 0.102 0.000 0.926 25 K CB -0.708 31.904 32.500 0.186 0.000 0.713 25 K HN 0.497 nan 8.250 nan 0.000 0.444 26 Y N 1.516 121.816 120.300 -0.000 0.000 2.193 26 Y HA -0.229 4.321 4.550 -0.000 0.000 0.285 26 Y C 1.631 177.366 175.900 -0.275 0.000 1.166 26 Y CA 1.716 59.774 58.100 -0.069 0.000 1.181 26 Y CB -0.158 38.265 38.460 -0.061 0.000 0.976 26 Y HN 0.069 nan 8.280 nan 0.000 0.520 27 L N -1.538 119.558 121.223 -0.211 0.000 2.362 27 L HA -0.187 4.153 4.340 -0.000 0.000 0.219 27 L C 1.087 177.695 176.870 -0.436 0.000 1.134 27 L CA 1.245 55.816 54.840 -0.449 0.000 0.807 27 L CB -0.373 41.526 42.059 -0.268 0.000 0.927 27 L HN 0.298 nan 8.230 nan 0.000 0.447 28 Y N -2.696 117.677 120.300 0.121 0.000 2.432 28 Y HA 0.150 4.700 4.550 -0.000 0.000 0.252 28 Y C 0.568 176.615 175.900 0.246 0.000 1.097 28 Y CA -0.795 57.460 58.100 0.259 0.000 1.250 28 Y CB 0.657 39.310 38.460 0.323 0.000 1.245 28 Y HN -0.076 nan 8.280 nan 0.000 0.522 29 D N 1.763 122.333 120.400 0.283 0.000 2.422 29 D HA 0.062 4.702 4.640 -0.000 0.000 0.227 29 D C -0.463 175.969 176.300 0.219 0.000 1.190 29 D CA 0.083 54.228 54.000 0.241 0.000 0.905 29 D CB -0.107 40.812 40.800 0.199 0.000 1.034 29 D HN 0.188 nan 8.370 nan 0.000 0.507 30 D N 3.083 123.641 120.400 0.263 0.000 2.810 30 D HA -0.309 4.331 4.640 -0.000 0.000 0.224 30 D C -1.312 175.120 176.300 0.220 0.000 1.222 30 D CA 1.188 55.350 54.000 0.271 0.000 0.698 30 D CB -1.260 39.651 40.800 0.185 0.000 0.961 30 D HN 0.644 nan 8.370 nan 0.000 0.403 31 H N 1.133 120.291 119.070 0.146 0.000 3.096 31 H HA 0.540 5.096 4.556 -0.000 0.000 0.335 31 H C -1.353 174.029 175.328 0.089 0.000 0.990 31 H CA -0.653 55.371 56.048 -0.041 0.000 1.393 31 H CB 0.534 30.184 29.762 -0.186 0.000 1.742 31 H HN 0.198 nan 8.280 nan 0.000 0.501 32 Y N 1.529 121.586 120.300 -0.406 0.000 2.638 32 Y HA 0.469 5.019 4.550 -0.000 0.000 0.334 32 Y C -2.183 173.470 175.900 -0.412 0.000 1.182 32 Y CA -1.359 56.496 58.100 -0.410 0.000 1.102 32 Y CB 0.008 38.200 38.460 -0.447 0.000 1.343 32 Y HN 0.332 nan 8.280 nan 0.000 0.463 33 V N 2.022 121.778 119.914 -0.265 0.000 2.644 33 V HA 0.704 4.824 4.120 -0.000 0.000 0.295 33 V C -0.239 175.744 176.094 -0.185 0.000 1.053 33 V CA -0.251 61.928 62.300 -0.202 0.000 0.987 33 V CB 1.534 33.215 31.823 -0.237 0.000 1.006 33 V HN 0.791 nan 8.190 nan 0.000 0.472 34 S N 2.106 117.754 115.700 -0.086 0.000 2.614 34 S HA 0.839 5.309 4.470 -0.000 0.000 0.275 34 S C -0.800 173.806 174.600 0.009 0.000 1.161 34 S CA 0.072 58.259 58.200 -0.021 0.000 0.969 34 S CB 1.404 64.665 63.200 0.100 0.000 1.059 34 S HN 1.225 nan 8.310 nan 0.000 0.482 35 A N 2.248 125.072 122.820 0.006 0.000 2.594 35 A HA 0.863 5.183 4.320 -0.000 0.000 0.295 35 A C -0.532 177.053 177.584 0.001 0.000 1.071 35 A CA -0.604 51.430 52.037 -0.006 0.000 0.685 35 A CB 1.759 20.733 19.000 -0.043 0.000 1.285 35 A HN 0.833 nan 8.150 nan 0.000 0.405 36 T N -0.455 114.098 114.554 -0.002 0.000 2.861 36 T HA 0.578 4.928 4.350 -0.000 0.000 0.287 36 T C -0.388 174.274 174.700 -0.063 0.000 1.003 36 T CA -0.265 61.826 62.100 -0.015 0.000 0.977 36 T CB 0.438 69.306 68.868 -0.000 0.000 0.996 36 T HN 0.926 nan 8.240 nan 0.000 0.448 37 K N 1.310 121.645 120.400 -0.107 0.000 3.419 37 K HA -0.103 4.217 4.320 -0.000 0.000 0.272 37 K C 0.113 176.699 176.600 -0.023 0.000 0.973 37 K CA 0.727 56.932 56.287 -0.137 0.000 0.749 37 K CB -2.186 30.162 32.500 -0.254 0.000 1.403 37 K HN 0.815 nan 8.250 nan 0.000 0.456 38 V N -2.332 117.599 119.914 0.028 0.000 2.881 38 V HA 0.765 4.885 4.120 -0.000 0.000 0.316 38 V C 0.025 176.266 176.094 0.245 0.000 1.070 38 V CA -1.107 61.266 62.300 0.122 0.000 0.976 38 V CB 2.217 34.124 31.823 0.141 0.000 1.038 38 V HN 0.355 nan 8.190 nan 0.000 0.446 39 M N 3.463 123.227 119.600 0.273 0.000 2.326 39 M HA 0.538 5.018 4.480 -0.000 0.000 0.306 39 M C 0.166 176.511 176.300 0.075 0.000 1.054 39 M CA -0.388 55.054 55.300 0.237 0.000 0.922 39 M CB 2.206 34.877 32.600 0.118 0.000 1.632 39 M HN 1.173 nan 8.290 nan 0.000 0.436 40 S N 2.932 118.495 115.700 -0.228 0.000 2.559 40 S HA 0.143 4.613 4.470 -0.000 0.000 0.282 40 S C 0.609 175.045 174.600 -0.273 0.000 1.336 40 S CA -0.081 57.679 58.200 -0.733 0.000 1.037 40 S CB 0.600 63.364 63.200 -0.727 0.000 0.853 40 S HN 0.917 nan 8.310 nan 0.000 0.523 41 V N -2.275 117.497 119.914 -0.236 0.000 3.645 41 V HA 0.472 4.591 4.120 -0.000 0.000 0.275 41 V C 0.045 176.100 176.094 -0.065 0.000 1.356 41 V CA 0.516 62.760 62.300 -0.094 0.000 1.051 41 V CB -0.518 31.282 31.823 -0.039 0.000 0.828 41 V HN 0.899 nan 8.190 nan 0.000 0.441 42 D N -0.715 119.634 120.400 -0.085 0.000 2.710 42 D HA 0.473 5.113 4.640 -0.000 0.000 0.276 42 D C -1.408 174.878 176.300 -0.024 0.000 1.267 42 D CA -0.464 53.521 54.000 -0.025 0.000 0.772 42 D CB 2.182 42.993 40.800 0.017 0.000 1.299 42 D HN 0.248 nan 8.370 nan 0.000 0.421 43 K N 0.596 121.010 120.400 0.024 0.000 2.444 43 K HA 0.536 4.856 4.320 -0.000 0.000 0.252 43 K C -0.454 176.233 176.600 0.146 0.000 0.993 43 K CA -0.739 55.577 56.287 0.048 0.000 0.847 43 K CB 2.432 34.949 32.500 0.028 0.000 1.340 43 K HN 0.354 nan 8.250 nan 0.000 0.446 44 F N 0.643 120.558 119.950 -0.058 0.000 2.129 44 F HA 0.379 4.906 4.527 -0.000 0.000 0.234 44 F C -0.258 175.512 175.800 -0.051 0.000 1.092 44 F CA -0.517 57.451 58.000 -0.053 0.000 1.242 44 F CB 0.445 39.382 39.000 -0.106 0.000 1.604 44 F HN 0.190 nan 8.300 nan 0.000 0.527 45 L N 1.064 122.095 121.223 -0.319 0.000 2.475 45 L HA 0.280 4.620 4.340 -0.000 0.000 0.253 45 L C 1.515 178.271 176.870 -0.189 0.000 1.198 45 L CA 0.028 54.635 54.840 -0.388 0.000 0.814 45 L CB 0.530 42.290 42.059 -0.498 0.000 1.134 45 L HN 0.411 nan 8.230 nan 0.000 0.478 46 A N -0.246 122.439 122.820 -0.226 0.000 2.015 46 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 46 A C 1.694 179.280 177.584 0.004 0.000 1.163 46 A CA 1.265 53.241 52.037 -0.102 0.000 0.646 46 A CB -0.963 17.971 19.000 -0.111 0.000 0.806 46 A HN 0.950 nan 8.150 nan 0.000 0.448 47 H N -1.019 118.034 119.070 -0.029 0.000 2.538 47 H HA 0.307 4.863 4.556 -0.000 0.000 0.286 47 H C -0.765 174.570 175.328 0.012 0.000 1.035 47 H CA -0.015 56.033 56.048 0.001 0.000 1.169 47 H CB -0.304 29.464 29.762 0.011 0.000 1.417 47 H HN 0.561 nan 8.280 nan 0.000 0.567 48 D N 0.668 121.207 120.400 0.231 0.000 2.523 48 D HA 0.472 5.112 4.640 -0.000 0.000 0.236 48 D C -0.790 175.546 176.300 0.060 0.000 1.094 48 D CA -0.924 53.156 54.000 0.133 0.000 0.942 48 D CB 1.891 42.770 40.800 0.131 0.000 1.447 48 D HN 0.176 nan 8.370 nan 0.000 0.479 49 L N 0.365 121.605 121.223 0.028 0.000 2.410 49 L HA 0.521 4.861 4.340 -0.000 0.000 0.270 49 L C -0.729 176.090 176.870 -0.085 0.000 0.983 49 L CA -0.965 53.843 54.840 -0.053 0.000 0.822 49 L CB 1.887 43.932 42.059 -0.024 0.000 1.285 49 L HN 0.383 nan 8.230 nan 0.000 0.409 50 I N 2.499 122.970 120.570 -0.165 0.000 2.377 50 I HA 0.393 4.563 4.170 -0.000 0.000 0.293 50 I C -1.011 174.980 176.117 -0.209 0.000 0.987 50 I CA -0.439 60.823 61.300 -0.063 0.000 1.185 50 I CB 1.360 39.388 38.000 0.046 0.000 1.341 50 I HN 0.397 nan 8.210 nan 0.000 0.455 51 Y N 3.824 124.153 120.300 0.047 0.000 2.468 51 Y HA 0.359 4.909 4.550 -0.000 0.000 0.342 51 Y C 0.217 176.149 175.900 0.053 0.000 1.021 51 Y CA -1.006 57.118 58.100 0.040 0.000 1.079 51 Y CB 1.322 39.794 38.460 0.021 0.000 1.226 51 Y HN 0.416 nan 8.280 nan 0.000 0.460 52 N N 3.390 122.209 118.700 0.198 0.000 2.482 52 N HA 0.329 5.069 4.740 -0.000 0.000 0.242 52 N C -1.237 174.361 175.510 0.146 0.000 1.100 52 N CA 0.256 53.388 53.050 0.138 0.000 0.946 52 N CB 0.018 38.558 38.487 0.088 0.000 1.227 52 N HN 0.520 nan 8.380 nan 0.000 0.508 53 I N 0.723 121.390 120.570 0.161 0.000 2.499 53 I HA 0.200 4.370 4.170 -0.000 0.000 0.288 53 I C -0.235 176.000 176.117 0.197 0.000 1.048 53 I CA -0.524 60.869 61.300 0.155 0.000 1.062 53 I CB 1.824 39.910 38.000 0.143 0.000 1.238 53 I HN 0.086 nan 8.210 nan 0.000 0.426 54 S N 3.670 119.415 115.700 0.076 0.000 2.489 54 S HA 0.183 4.653 4.470 -0.000 0.000 0.291 54 S C -0.441 174.008 174.600 -0.250 0.000 1.151 54 S CA -0.537 57.619 58.200 -0.072 0.000 1.082 54 S CB 1.253 64.406 63.200 -0.079 0.000 1.019 54 S HN 0.566 nan 8.310 nan 0.000 0.492 55 D N 2.360 122.289 120.400 -0.784 0.000 2.502 55 D HA 0.104 4.743 4.640 -0.000 0.000 0.249 55 D C 0.999 177.076 176.300 -0.373 0.000 1.188 55 D CA 0.323 53.765 54.000 -0.929 0.000 0.890 55 D CB 0.648 40.746 40.800 -1.170 0.000 1.140 55 D HN 0.644 nan 8.370 nan 0.000 0.505 56 K N 3.315 123.573 120.400 -0.236 0.000 2.243 56 K HA 0.017 4.337 4.320 -0.000 0.000 0.201 56 K C 1.992 178.514 176.600 -0.129 0.000 1.051 56 K CA 1.601 57.802 56.287 -0.144 0.000 0.970 56 K CB -0.455 31.987 32.500 -0.097 0.000 0.755 56 K HN 0.549 nan 8.250 nan 0.000 0.465 57 K N -0.658 119.651 120.400 -0.151 0.000 2.387 57 K HA 0.561 4.881 4.320 -0.000 0.000 0.197 57 K C 1.753 178.298 176.600 -0.092 0.000 1.127 57 K CA 0.842 57.064 56.287 -0.108 0.000 0.950 57 K CB 0.161 32.594 32.500 -0.111 0.000 1.017 57 K HN 0.188 nan 8.250 nan 0.000 0.519 58 L N -1.679 119.477 121.223 -0.111 0.000 2.749 58 L HA 0.317 4.657 4.340 -0.000 0.000 0.242 58 L C 1.360 178.175 176.870 -0.092 0.000 1.103 58 L CA 1.621 56.417 54.840 -0.073 0.000 0.906 58 L CB 1.318 43.360 42.059 -0.028 0.000 1.228 58 L HN 0.494 nan 8.230 nan 0.000 0.517 59 K N -0.557 119.750 120.400 -0.156 0.000 3.392 59 K HA -0.159 4.161 4.320 -0.000 0.000 0.288 59 K C 0.719 177.237 176.600 -0.136 0.000 1.373 59 K CA 0.983 57.179 56.287 -0.152 0.000 0.873 59 K CB -3.323 29.121 32.500 -0.094 0.000 1.547 59 K HN 0.463 nan 8.250 nan 0.000 0.491 60 N N -0.730 117.883 118.700 -0.144 0.000 2.416 60 N HA 0.165 4.905 4.740 -0.000 0.000 0.177 60 N C 0.585 176.169 175.510 0.122 0.000 1.036 60 N CA 1.645 54.694 53.050 -0.002 0.000 0.901 60 N CB -0.024 38.554 38.487 0.152 0.000 0.976 60 N HN 1.069 nan 8.380 nan 0.000 0.444 61 Y N -1.847 118.482 120.300 0.048 0.000 2.592 61 Y HA 0.427 4.977 4.550 -0.000 0.000 0.334 61 Y C -0.879 175.017 175.900 -0.007 0.000 1.136 61 Y CA -1.419 56.699 58.100 0.031 0.000 1.042 61 Y CB 0.657 39.150 38.460 0.054 0.000 1.325 61 Y HN -0.229 nan 8.280 nan 0.000 0.457 62 D N -0.737 119.752 120.400 0.148 0.000 2.520 62 D HA 0.238 4.878 4.640 -0.000 0.000 0.223 62 D C -0.510 175.877 176.300 0.145 0.000 1.186 62 D CA -0.228 53.831 54.000 0.099 0.000 0.821 62 D CB 0.632 41.442 40.800 0.017 0.000 1.072 62 D HN 0.447 nan 8.370 nan 0.000 0.518 63 K N 0.425 120.919 120.400 0.157 0.000 2.378 63 K HA 0.579 4.899 4.320 -0.000 0.000 0.252 63 K C -1.585 175.087 176.600 0.121 0.000 0.931 63 K CA -0.993 55.365 56.287 0.119 0.000 0.794 63 K CB 3.173 35.676 32.500 0.004 0.000 1.181 63 K HN -0.031 nan 8.250 nan 0.000 0.425 64 V N 2.575 122.570 119.914 0.134 0.000 2.588 64 V HA 0.566 4.686 4.120 -0.000 0.000 0.304 64 V C -1.448 174.721 176.094 0.124 0.000 1.042 64 V CA -0.641 61.682 62.300 0.040 0.000 0.877 64 V CB 1.581 33.294 31.823 -0.183 0.000 0.996 64 V HN 0.755 nan 8.190 nan 0.000 0.425 65 K N 4.441 124.856 120.400 0.025 0.000 2.235 65 K HA 0.638 4.958 4.320 -0.000 0.000 0.266 65 K C -0.549 175.965 176.600 -0.144 0.000 0.980 65 K CA -0.287 55.935 56.287 -0.108 0.000 0.849 65 K CB 1.560 33.755 32.500 -0.507 0.000 1.098 65 K HN 0.845 nan 8.250 nan 0.000 0.445 66 T N 2.885 117.419 114.554 -0.034 0.000 2.875 66 T HA 0.253 4.603 4.350 -0.000 0.000 0.284 66 T C -0.541 174.103 174.700 -0.093 0.000 0.995 66 T CA -0.764 61.292 62.100 -0.074 0.000 1.060 66 T CB 1.353 70.231 68.868 0.016 0.000 0.967 66 T HN 0.544 nan 8.240 nan 0.000 0.476 67 E N 1.672 121.766 120.200 -0.176 0.000 2.179 67 E HA 0.554 4.904 4.350 -0.000 0.000 0.275 67 E C -0.752 175.799 176.600 -0.083 0.000 0.945 67 E CA -0.618 55.683 56.400 -0.166 0.000 0.792 67 E CB 1.680 31.233 29.700 -0.246 0.000 1.125 67 E HN 0.419 nan 8.360 nan 0.000 0.397 68 L N 2.293 123.402 121.223 -0.189 0.000 2.286 68 L HA 0.256 4.596 4.340 -0.000 0.000 0.265 68 L C 1.009 177.766 176.870 -0.188 0.000 1.012 68 L CA -0.656 54.130 54.840 -0.090 0.000 0.818 68 L CB 0.877 42.945 42.059 0.014 0.000 1.337 68 L HN 0.495 nan 8.230 nan 0.000 0.438 69 L N 1.329 122.509 121.223 -0.072 0.000 2.079 69 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 69 L C 0.350 177.230 176.870 0.016 0.000 1.081 69 L CA 1.859 56.667 54.840 -0.054 0.000 0.752 69 L CB -0.546 41.493 42.059 -0.033 0.000 0.896 69 L HN 0.963 nan 8.230 nan 0.000 0.433 70 N N -4.194 114.541 118.700 0.057 0.000 2.934 70 N HA 0.109 4.849 4.740 -0.000 0.000 0.253 70 N C 0.207 175.789 175.510 0.121 0.000 1.466 70 N CA -0.442 52.673 53.050 0.109 0.000 0.858 70 N CB 0.174 38.695 38.487 0.056 0.000 1.459 70 N HN -0.041 nan 8.380 nan 0.000 0.532 71 E N -0.744 119.515 120.200 0.099 0.000 2.153 71 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 71 E C 0.030 176.658 176.600 0.047 0.000 0.988 71 E CA 1.270 57.712 56.400 0.069 0.000 0.811 71 E CB -0.046 29.671 29.700 0.027 0.000 0.746 71 E HN 0.515 nan 8.360 nan 0.000 0.466 72 D N 0.544 120.964 120.400 0.033 0.000 2.097 72 D HA -0.164 4.476 4.640 -0.000 0.000 0.195 72 D C 2.107 178.419 176.300 0.020 0.000 0.989 72 D CA 0.748 54.756 54.000 0.013 0.000 0.827 72 D CB -0.279 40.523 40.800 0.003 0.000 0.966 72 D HN 0.226 nan 8.370 nan 0.000 0.456 73 L N 0.621 121.876 121.223 0.053 0.000 2.083 73 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 73 L C 2.492 179.454 176.870 0.153 0.000 1.083 73 L CA 1.122 56.026 54.840 0.108 0.000 0.752 73 L CB -0.307 41.836 42.059 0.139 0.000 0.899 73 L HN -0.016 nan 8.230 nan 0.000 0.433 74 A N -0.194 122.700 122.820 0.123 0.000 1.898 74 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 74 A C 2.375 180.014 177.584 0.092 0.000 1.181 74 A CA 1.799 53.914 52.037 0.130 0.000 0.620 74 A CB -0.372 18.696 19.000 0.113 0.000 0.819 74 A HN 0.315 nan 8.150 nan 0.000 0.442 75 K N 0.025 120.452 120.400 0.045 0.000 2.057 75 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 75 K C 2.157 178.744 176.600 -0.023 0.000 1.050 75 K CA 1.696 57.990 56.287 0.011 0.000 0.935 75 K CB -0.197 32.300 32.500 -0.005 0.000 0.715 75 K HN 0.421 nan 8.250 nan 0.000 0.439 76 K N -0.349 120.006 120.400 -0.075 0.000 2.044 76 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 76 K C 1.432 177.872 176.600 -0.266 0.000 1.049 76 K CA 1.900 58.047 56.287 -0.232 0.000 0.927 76 K CB -0.142 32.110 32.500 -0.412 0.000 0.713 76 K HN 0.284 nan 8.250 nan 0.000 0.443 77 Y N 0.116 120.441 120.300 0.042 0.000 2.462 77 Y HA 0.096 4.646 4.550 -0.000 0.000 0.261 77 Y C 2.030 177.974 175.900 0.074 0.000 1.146 77 Y CA 0.016 58.157 58.100 0.069 0.000 1.283 77 Y CB 0.349 38.866 38.460 0.095 0.000 1.090 77 Y HN 0.046 nan 8.280 nan 0.000 0.526 78 K N 0.668 121.153 120.400 0.141 0.000 2.044 78 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 78 K C 0.302 176.939 176.600 0.061 0.000 1.049 78 K CA 2.223 58.554 56.287 0.073 0.000 0.927 78 K CB -0.056 32.461 32.500 0.029 0.000 0.713 78 K HN 0.214 nan 8.250 nan 0.000 0.443 79 D N 0.662 121.099 120.400 0.061 0.000 2.402 79 D HA 0.056 4.696 4.640 -0.000 0.000 0.216 79 D C -0.365 175.984 176.300 0.082 0.000 1.128 79 D CA 0.132 54.165 54.000 0.055 0.000 0.833 79 D CB 0.354 41.172 40.800 0.029 0.000 0.971 79 D HN 0.193 nan 8.370 nan 0.000 0.503 80 E N 0.755 121.029 120.200 0.125 0.000 2.354 80 E HA 0.127 4.476 4.350 -0.000 0.000 0.269 80 E C 0.107 176.814 176.600 0.179 0.000 1.036 80 E CA -0.291 56.201 56.400 0.153 0.000 0.876 80 E CB 2.211 32.044 29.700 0.221 0.000 1.009 80 E HN -0.133 nan 8.360 nan 0.000 0.416 81 V N 4.029 124.035 119.914 0.153 0.000 2.415 81 V HA 0.073 4.193 4.120 -0.000 0.000 0.267 81 V C 0.535 176.733 176.094 0.173 0.000 1.042 81 V CA -0.160 62.229 62.300 0.148 0.000 1.000 81 V CB 0.302 32.199 31.823 0.122 0.000 1.015 81 V HN 0.428 nan 8.190 nan 0.000 0.478 82 V N 2.041 122.041 119.914 0.143 0.000 3.074 82 V HA 0.767 4.887 4.120 -0.000 0.000 0.314 82 V C -0.810 175.299 176.094 0.025 0.000 1.117 82 V CA -0.942 61.416 62.300 0.097 0.000 1.014 82 V CB 2.581 34.433 31.823 0.049 0.000 1.057 82 V HN 0.632 nan 8.190 nan 0.000 0.438 83 D N 1.267 121.682 120.400 0.025 0.000 2.198 83 D HA 0.688 5.328 4.640 -0.000 0.000 0.247 83 D C -0.789 175.469 176.300 -0.069 0.000 1.010 83 D CA -0.145 53.863 54.000 0.013 0.000 0.880 83 D CB 2.269 43.140 40.800 0.120 0.000 1.209 83 D HN 0.548 nan 8.370 nan 0.000 0.451 84 V N 2.061 121.930 119.914 -0.075 0.000 2.540 84 V HA 0.409 4.529 4.120 -0.000 0.000 0.302 84 V C -1.190 174.925 176.094 0.034 0.000 1.035 84 V CA -0.787 61.444 62.300 -0.115 0.000 0.873 84 V CB 1.694 33.361 31.823 -0.260 0.000 0.992 84 V HN 0.514 nan 8.190 nan 0.000 0.428 85 Y N 2.563 122.812 120.300 -0.085 0.000 2.358 85 Y HA 0.727 5.277 4.550 -0.000 0.000 0.324 85 Y C 0.049 175.909 175.900 -0.066 0.000 1.123 85 Y CA 0.062 58.136 58.100 -0.043 0.000 1.067 85 Y CB 2.115 40.547 38.460 -0.047 0.000 1.230 85 Y HN 0.906 nan 8.280 nan 0.000 0.429 86 G N 1.803 110.602 108.800 -0.002 0.000 2.368 86 G HA2 0.330 4.290 3.960 -0.000 0.000 0.293 86 G HA3 0.330 4.290 3.960 -0.000 0.000 0.293 86 G C -1.887 173.006 174.900 -0.013 0.000 1.467 86 G CA -0.855 44.263 45.100 0.029 0.000 0.804 86 G HN 0.533 nan 8.290 nan 0.000 0.535 87 S N 0.303 116.041 115.700 0.063 0.000 2.475 87 S HA 0.491 4.961 4.470 -0.000 0.000 0.281 87 S C 0.377 175.059 174.600 0.137 0.000 1.198 87 S CA -0.752 57.514 58.200 0.111 0.000 1.063 87 S CB -0.047 63.223 63.200 0.117 0.000 0.972 87 S HN 0.833 nan 8.310 nan 0.000 0.486 88 N N 3.482 122.219 118.700 0.062 0.000 2.472 88 N HA 0.455 5.195 4.740 -0.000 0.000 0.289 88 N C -0.893 174.744 175.510 0.212 0.000 1.156 88 N CA -0.481 52.559 53.050 -0.018 0.000 0.940 88 N CB 0.941 39.196 38.487 -0.387 0.000 1.200 88 N HN 0.692 nan 8.380 nan 0.000 0.511 89 Y N -3.199 117.027 120.300 -0.122 0.000 2.615 89 Y HA 0.541 5.091 4.550 -0.000 0.000 0.341 89 Y C -0.836 174.907 175.900 -0.262 0.000 1.089 89 Y CA -1.030 57.066 58.100 -0.007 0.000 1.049 89 Y CB 1.087 39.597 38.460 0.083 0.000 1.296 89 Y HN 0.441 nan 8.280 nan 0.000 0.470 90 Y N 0.049 120.432 120.300 0.138 0.000 2.550 90 Y HA 0.300 4.850 4.550 -0.000 0.000 0.275 90 Y C 0.263 176.208 175.900 0.075 0.000 1.148 90 Y CA -0.260 57.859 58.100 0.031 0.000 1.200 90 Y CB 0.919 39.430 38.460 0.084 0.000 1.299 90 Y HN 0.380 nan 8.280 nan 0.000 0.509 91 V N 3.597 123.697 119.914 0.311 0.000 2.425 91 V HA -0.020 4.100 4.120 -0.000 0.000 0.276 91 V C -0.131 176.058 176.094 0.159 0.000 1.017 91 V CA 0.166 62.586 62.300 0.199 0.000 1.062 91 V CB -0.490 31.419 31.823 0.144 0.000 0.997 91 V HN 0.602 nan 8.190 nan 0.000 0.476 92 N N 1.988 120.698 118.700 0.016 0.000 2.783 92 N HA -0.176 4.564 4.740 -0.000 0.000 0.247 92 N C -0.061 175.117 175.510 -0.554 0.000 1.089 92 N CA 0.986 53.846 53.050 -0.317 0.000 0.690 92 N CB -1.418 36.959 38.487 -0.183 0.000 0.991 92 N HN 0.861 nan 8.380 nan 0.000 0.552 93 C N 2.216 121.357 119.300 -0.266 0.000 2.158 93 C HA 0.370 4.830 4.460 -0.000 0.000 0.350 93 C C 0.400 175.330 174.990 -0.100 0.000 1.064 93 C CA -0.730 58.132 59.018 -0.261 0.000 1.507 93 C CB -1.880 25.687 27.740 -0.289 0.000 1.934 93 C HN 0.261 nan 8.230 nan 0.000 0.479 94 Y N 4.971 125.353 120.300 0.136 0.000 2.365 94 Y HA 0.503 5.053 4.550 -0.000 0.000 0.340 94 Y C 0.385 176.288 175.900 0.006 0.000 1.016 94 Y CA -0.492 57.693 58.100 0.142 0.000 1.196 94 Y CB 0.409 39.000 38.460 0.217 0.000 1.167 94 Y HN 0.544 nan 8.280 nan 0.000 0.509 95 F N -0.037 119.837 119.950 -0.127 0.000 2.631 95 F HA 0.347 4.874 4.527 -0.000 0.000 0.350 95 F C 1.344 176.574 175.800 -0.950 0.000 1.080 95 F CA -0.609 57.054 58.000 -0.562 0.000 1.026 95 F CB 1.461 40.269 39.000 -0.319 0.000 1.347 95 F HN 0.468 nan 8.300 nan 0.000 0.501 96 S N 0.409 115.531 115.700 -0.963 0.000 2.446 96 S HA 0.201 4.671 4.470 -0.000 0.000 0.200 96 S C 0.680 175.182 174.600 -0.164 0.000 1.248 96 S CA 1.779 59.658 58.200 -0.535 0.000 1.813 96 S CB -0.607 62.450 63.200 -0.239 0.000 0.870 96 S HN 1.013 nan 8.310 nan 0.000 0.371 97 S N -1.350 114.300 115.700 -0.084 0.000 4.266 97 S HA 0.528 4.998 4.470 -0.000 0.000 0.071 97 S C -0.366 174.212 174.600 -0.036 0.000 0.860 97 S CA 0.543 58.715 58.200 -0.047 0.000 0.847 97 S CB -1.097 62.091 63.200 -0.020 0.000 0.824 97 S HN 0.866 nan 8.310 nan 0.000 0.757 107 G N 0.416 109.218 108.800 0.004 0.000 2.667 107 G HA2 0.533 4.493 3.960 -0.000 0.000 0.250 107 G HA3 0.533 4.493 3.960 -0.000 0.000 0.250 107 G C -0.307 174.610 174.900 0.027 0.000 1.212 107 G CA -0.185 44.939 45.100 0.041 0.000 0.874 107 G HN 0.522 nan 8.290 nan 0.000 0.561 108 K N -0.710 119.680 120.400 -0.017 0.000 2.427 108 K HA 0.580 4.900 4.320 -0.000 0.000 0.252 108 K C -0.522 176.052 176.600 -0.043 0.000 0.931 108 K CA -0.461 55.719 56.287 -0.178 0.000 0.793 108 K CB 2.403 34.430 32.500 -0.788 0.000 1.211 108 K HN 0.535 nan 8.250 nan 0.000 0.426 109 T N 0.859 115.321 114.554 -0.154 0.000 2.906 109 T HA 0.580 4.930 4.350 -0.000 0.000 0.295 109 T C -0.967 173.494 174.700 -0.397 0.000 1.075 109 T CA -0.455 61.348 62.100 -0.496 0.000 1.005 109 T CB 0.738 69.049 68.868 -0.928 0.000 1.136 109 T HN 0.658 nan 8.240 nan 0.000 0.498 110 C N 3.844 122.710 119.300 -0.724 0.000 2.486 110 C HA 0.971 5.431 4.460 -0.000 0.000 0.348 110 C C -0.054 174.518 174.990 -0.697 0.000 1.203 110 C CA -0.633 57.911 59.018 -0.790 0.000 1.911 110 C CB 0.806 27.837 27.740 -1.181 0.000 2.340 110 C HN 1.057 nan 8.230 nan 0.000 0.511 111 M N 0.467 119.817 119.600 -0.418 0.000 3.493 111 M HA 0.563 5.043 4.480 -0.000 0.000 0.300 111 M C -2.355 173.753 176.300 -0.320 0.000 1.288 111 M CA -0.725 54.488 55.300 -0.146 0.000 0.867 111 M CB 1.506 34.049 32.600 -0.096 0.000 1.735 111 M HN 0.576 nan 8.290 nan 0.000 0.518 112 Y N -0.092 120.264 120.300 0.094 0.000 2.512 112 Y HA 0.701 5.251 4.550 -0.000 0.000 0.348 112 Y C 1.000 176.914 175.900 0.024 0.000 0.990 112 Y CA 0.326 58.451 58.100 0.042 0.000 1.033 112 Y CB 1.881 40.362 38.460 0.035 0.000 1.259 112 Y HN 1.150 nan 8.280 nan 0.000 0.461 113 G N 1.487 110.369 108.800 0.136 0.000 2.652 113 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.318 113 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.318 113 G C 1.147 176.031 174.900 -0.028 0.000 1.295 113 G CA 0.930 46.052 45.100 0.037 0.000 0.999 113 G HN 2.081 nan 8.290 nan 0.000 0.548 114 G N -1.234 107.532 108.800 -0.056 0.000 2.162 114 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.260 114 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.260 114 G C 0.536 175.359 174.900 -0.128 0.000 0.976 114 G CA 1.299 46.358 45.100 -0.069 0.000 0.655 114 G HN 2.284 nan 8.290 nan 0.000 0.533 115 I N -0.617 119.820 120.570 -0.222 0.000 2.412 115 I HA 0.860 5.030 4.170 -0.000 0.000 0.296 115 I C 0.062 175.941 176.117 -0.396 0.000 0.987 115 I CA -0.287 60.814 61.300 -0.333 0.000 1.180 115 I CB 2.248 40.007 38.000 -0.401 0.000 1.340 115 I HN 0.186 nan 8.210 nan 0.000 0.455 116 T N 1.744 116.157 114.554 -0.236 0.000 2.893 116 T HA 0.480 4.830 4.350 -0.000 0.000 0.293 116 T C -0.466 174.235 174.700 0.001 0.000 1.027 116 T CA -1.148 60.876 62.100 -0.126 0.000 0.988 116 T CB 1.547 70.374 68.868 -0.069 0.000 1.043 116 T HN 0.670 nan 8.240 nan 0.000 0.461 117 K N 1.516 121.992 120.400 0.128 0.000 2.489 117 K HA 0.095 4.415 4.320 -0.000 0.000 0.278 117 K C 1.016 177.662 176.600 0.077 0.000 1.000 117 K CA -0.169 56.209 56.287 0.151 0.000 1.012 117 K CB 0.265 32.847 32.500 0.136 0.000 0.903 117 K HN 0.817 nan 8.250 nan 0.000 0.485 118 H N 1.627 120.712 119.070 0.025 0.000 2.343 118 H HA 0.007 4.563 4.556 -0.000 0.000 0.303 118 H C -0.015 175.300 175.328 -0.022 0.000 1.068 118 H CA 1.004 57.064 56.048 0.020 0.000 1.359 118 H CB 0.195 30.008 29.762 0.084 0.000 1.402 118 H HN 0.613 nan 8.280 nan 0.000 0.515 119 E N -0.228 119.876 120.200 -0.159 0.000 2.414 119 E HA 0.244 4.594 4.350 -0.000 0.000 0.263 119 E C 1.069 177.539 176.600 -0.217 0.000 1.000 119 E CA 1.105 57.361 56.400 -0.239 0.000 0.914 119 E CB 0.117 29.794 29.700 -0.037 0.000 0.948 119 E HN 0.705 nan 8.360 nan 0.000 0.444 120 G N 3.960 112.625 108.800 -0.226 0.000 2.168 120 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.263 120 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.263 120 G C 0.870 175.610 174.900 -0.266 0.000 0.977 120 G CA 0.651 45.638 45.100 -0.188 0.000 0.659 120 G HN 0.583 nan 8.290 nan 0.000 0.533 121 N N 0.148 118.597 118.700 -0.417 0.000 2.214 121 N HA 0.167 4.907 4.740 -0.000 0.000 0.214 121 N C 0.380 175.428 175.510 -0.769 0.000 1.132 121 N CA -0.048 52.685 53.050 -0.529 0.000 0.856 121 N CB 0.169 38.362 38.487 -0.490 0.000 1.020 121 N HN 0.583 nan 8.380 nan 0.000 0.509 122 H N -1.041 117.874 119.070 -0.257 0.000 2.797 122 H HA 0.275 4.831 4.556 -0.000 0.000 0.362 122 H C -0.670 174.520 175.328 -0.231 0.000 1.183 122 H CA -0.609 55.304 56.048 -0.223 0.000 1.197 122 H CB 0.643 30.372 29.762 -0.055 0.000 1.835 122 H HN -0.106 nan 8.280 nan 0.000 0.567 123 F N 0.903 120.939 119.950 0.143 0.000 2.420 123 F HA 0.062 4.589 4.527 -0.000 0.000 0.352 123 F C 1.281 177.115 175.800 0.056 0.000 1.108 123 F CA -0.411 57.629 58.000 0.066 0.000 1.162 123 F CB 0.577 39.606 39.000 0.049 0.000 1.118 123 F HN 0.509 nan 8.300 nan 0.000 0.510 124 D N 0.946 121.461 120.400 0.192 0.000 2.220 124 D HA -0.264 4.376 4.640 -0.000 0.000 0.198 124 D C 1.445 177.808 176.300 0.106 0.000 1.001 124 D CA 1.562 55.630 54.000 0.113 0.000 0.875 124 D CB -0.197 40.654 40.800 0.086 0.000 0.921 124 D HN 0.483 nan 8.370 nan 0.000 0.454 125 N N -1.082 117.694 118.700 0.127 0.000 2.446 125 N HA 0.084 4.824 4.740 -0.000 0.000 0.179 125 N C 1.210 176.768 175.510 0.079 0.000 1.054 125 N CA 0.942 54.041 53.050 0.083 0.000 0.905 125 N CB 0.431 38.953 38.487 0.057 0.000 0.973 125 N HN 0.241 nan 8.380 nan 0.000 0.448 126 G N -0.541 108.329 108.800 0.118 0.000 2.162 126 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 126 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 126 G C 0.023 174.966 174.900 0.072 0.000 0.976 126 G CA 0.057 45.209 45.100 0.088 0.000 0.655 126 G HN 0.285 nan 8.290 nan 0.000 0.533 127 N N -0.364 118.376 118.700 0.067 0.000 2.364 127 N HA 0.667 5.407 4.740 -0.000 0.000 0.264 127 N C 0.541 176.039 175.510 -0.020 0.000 1.263 127 N CA -0.164 52.882 53.050 -0.006 0.000 0.959 127 N CB 0.514 38.968 38.487 -0.056 0.000 1.204 127 N HN 0.294 nan 8.380 nan 0.000 0.550 128 L N 0.656 121.827 121.223 -0.087 0.000 2.334 128 L HA 0.343 4.683 4.340 -0.000 0.000 0.276 128 L C 0.088 176.817 176.870 -0.235 0.000 1.014 128 L CA -0.920 53.871 54.840 -0.082 0.000 0.815 128 L CB 1.490 43.534 42.059 -0.025 0.000 1.268 128 L HN 0.321 nan 8.230 nan 0.000 0.428 129 Q N 2.751 122.411 119.800 -0.233 0.000 2.303 129 Q HA 0.271 4.611 4.340 -0.000 0.000 0.257 129 Q C -0.881 175.045 176.000 -0.124 0.000 0.941 129 Q CA -0.214 55.410 55.803 -0.297 0.000 0.931 129 Q CB 0.814 29.409 28.738 -0.238 0.000 1.215 129 Q HN 0.379 nan 8.270 nan 0.000 0.437 130 N N 2.508 121.129 118.700 -0.131 0.000 2.529 130 N HA 0.364 5.104 4.740 -0.000 0.000 0.278 130 N C -1.210 174.244 175.510 -0.094 0.000 1.146 130 N CA -0.155 52.836 53.050 -0.098 0.000 0.980 130 N CB 1.468 39.898 38.487 -0.096 0.000 1.124 130 N HN 0.323 nan 8.380 nan 0.000 0.458 131 V N 2.590 122.440 119.914 -0.106 0.000 2.525 131 V HA 0.253 4.373 4.120 -0.000 0.000 0.299 131 V C -0.290 175.683 176.094 -0.202 0.000 1.034 131 V CA -0.906 61.323 62.300 -0.117 0.000 0.863 131 V CB 1.878 33.650 31.823 -0.085 0.000 0.999 131 V HN 0.444 nan 8.190 nan 0.000 0.423 132 L N 6.572 127.670 121.223 -0.209 0.000 2.305 132 L HA 0.555 4.895 4.340 -0.000 0.000 0.281 132 L C -0.491 176.150 176.870 -0.381 0.000 1.085 132 L CA 0.318 54.982 54.840 -0.292 0.000 0.813 132 L CB 0.696 42.630 42.059 -0.208 0.000 1.157 132 L HN 0.435 nan 8.230 nan 0.000 0.436 133 I N 5.770 125.972 120.570 -0.612 0.000 2.339 133 I HA 0.419 4.589 4.170 -0.000 0.000 0.290 133 I C 0.238 176.025 176.117 -0.551 0.000 0.994 133 I CA -0.290 60.603 61.300 -0.678 0.000 1.191 133 I CB 0.903 38.198 38.000 -1.175 0.000 1.343 133 I HN 0.632 nan 8.210 nan 0.000 0.458 134 R N 4.325 124.618 120.500 -0.344 0.000 2.407 134 R HA 0.694 5.034 4.340 -0.000 0.000 0.303 134 R C -0.950 175.188 176.300 -0.270 0.000 0.981 134 R CA -0.708 55.218 56.100 -0.290 0.000 0.905 134 R CB 2.322 32.494 30.300 -0.215 0.000 1.099 134 R HN 0.349 nan 8.270 nan 0.000 0.459 135 V N 4.515 124.245 119.914 -0.307 0.000 2.448 135 V HA 0.325 4.445 4.120 -0.000 0.000 0.295 135 V C -1.079 174.796 176.094 -0.366 0.000 1.025 135 V CA -0.767 61.398 62.300 -0.224 0.000 0.859 135 V CB 1.227 33.010 31.823 -0.067 0.000 0.988 135 V HN 0.596 nan 8.190 nan 0.000 0.431 136 Y N 2.461 122.555 120.300 -0.344 0.000 2.352 136 Y HA 0.558 5.108 4.550 -0.000 0.000 0.339 136 Y C 0.433 176.224 175.900 -0.181 0.000 0.992 136 Y CA -0.776 57.157 58.100 -0.278 0.000 1.100 136 Y CB 1.615 39.826 38.460 -0.415 0.000 1.192 136 Y HN 0.594 nan 8.280 nan 0.000 0.458 137 E N 3.020 123.236 120.200 0.026 0.000 2.176 137 E HA 0.262 4.612 4.350 -0.000 0.000 0.267 137 E C -0.748 175.904 176.600 0.087 0.000 0.893 137 E CA -0.854 55.585 56.400 0.065 0.000 0.761 137 E CB 0.890 30.651 29.700 0.101 0.000 1.133 137 E HN 0.552 nan 8.360 nan 0.000 0.409 138 N N 3.755 122.514 118.700 0.098 0.000 2.699 138 N HA -0.258 4.482 4.740 -0.000 0.000 0.256 138 N C -0.573 174.991 175.510 0.090 0.000 0.993 138 N CA 1.327 54.428 53.050 0.085 0.000 0.759 138 N CB -0.841 37.688 38.487 0.070 0.000 0.906 138 N HN 0.801 nan 8.380 nan 0.000 0.541 139 K N -3.119 117.356 120.400 0.125 0.000 3.529 139 K HA -0.273 4.047 4.320 -0.000 0.000 0.313 139 K C -0.146 176.580 176.600 0.211 0.000 1.316 139 K CA 1.351 57.735 56.287 0.163 0.000 0.988 139 K CB -0.723 31.833 32.500 0.094 0.000 1.252 139 K HN 0.486 nan 8.250 nan 0.000 0.438 140 R N 1.576 122.158 120.500 0.136 0.000 2.294 140 R HA 0.185 4.525 4.340 -0.000 0.000 0.319 140 R C 0.059 176.301 176.300 -0.097 0.000 0.984 140 R CA -0.503 55.630 56.100 0.054 0.000 0.861 140 R CB 0.911 31.216 30.300 0.009 0.000 1.104 140 R HN 0.170 nan 8.270 nan 0.000 0.451 141 N N 2.554 121.066 118.700 -0.314 0.000 2.406 141 N HA -0.060 4.680 4.740 -0.000 0.000 0.269 141 N C 0.496 175.806 175.510 -0.332 0.000 1.210 141 N CA -0.154 52.472 53.050 -0.706 0.000 0.966 141 N CB 0.769 38.721 38.487 -0.893 0.000 1.293 141 N HN 0.619 nan 8.380 nan 0.000 0.491 142 T N 1.692 116.095 114.554 -0.251 0.000 2.809 142 T HA 0.036 4.386 4.350 -0.000 0.000 0.260 142 T C 1.122 175.765 174.700 -0.095 0.000 1.039 142 T CA 0.711 62.736 62.100 -0.124 0.000 1.141 142 T CB -0.173 68.653 68.868 -0.069 0.000 0.869 142 T HN 0.587 nan 8.240 nan 0.000 0.437 143 I N -2.283 118.229 120.570 -0.095 0.000 3.006 143 I HA 0.785 4.955 4.170 -0.000 0.000 0.306 143 I C -1.659 174.437 176.117 -0.036 0.000 1.250 143 I CA -1.287 59.998 61.300 -0.024 0.000 0.996 143 I CB 2.643 40.685 38.000 0.070 0.000 1.261 143 I HN -0.136 nan 8.210 nan 0.000 0.442 144 S N 2.536 118.235 115.700 -0.001 0.000 2.548 144 S HA 0.848 5.318 4.470 -0.000 0.000 0.276 144 S C -1.093 173.500 174.600 -0.011 0.000 1.129 144 S CA -0.588 57.565 58.200 -0.078 0.000 0.931 144 S CB 1.667 64.776 63.200 -0.152 0.000 1.068 144 S HN 0.726 nan 8.310 nan 0.000 0.480 145 F N -0.409 119.369 119.950 -0.286 0.000 2.645 145 F HA 0.722 5.249 4.527 -0.000 0.000 0.310 145 F C -0.881 174.707 175.800 -0.354 0.000 1.102 145 F CA -1.032 56.732 58.000 -0.394 0.000 0.952 145 F CB 1.019 39.537 39.000 -0.803 0.000 1.326 145 F HN 0.373 nan 8.300 nan 0.000 0.456 146 E N 2.116 122.182 120.200 -0.223 0.000 2.175 146 E HA 0.545 4.895 4.350 -0.000 0.000 0.278 146 E C -0.537 175.985 176.600 -0.130 0.000 0.969 146 E CA -1.154 55.110 56.400 -0.226 0.000 0.796 146 E CB 2.474 32.100 29.700 -0.123 0.000 1.104 146 E HN 0.657 nan 8.360 nan 0.000 0.395 147 V N 0.564 120.389 119.914 -0.148 0.000 3.211 147 V HA 0.531 4.651 4.120 -0.000 0.000 0.319 147 V C -0.502 175.565 176.094 -0.046 0.000 1.096 147 V CA -0.744 61.535 62.300 -0.035 0.000 1.029 147 V CB 1.516 33.332 31.823 -0.011 0.000 1.137 147 V HN 0.622 nan 8.190 nan 0.000 0.453 148 Q N -0.036 119.750 119.800 -0.023 0.000 2.423 148 Q HA 0.754 5.094 4.340 -0.000 0.000 0.278 148 Q C -0.745 175.239 176.000 -0.026 0.000 1.097 148 Q CA -0.382 55.405 55.803 -0.026 0.000 0.809 148 Q CB 2.267 30.998 28.738 -0.012 0.000 1.391 148 Q HN 0.990 nan 8.270 nan 0.000 0.428 149 T N -0.494 114.062 114.554 0.003 0.000 2.900 149 T HA 0.227 4.577 4.350 -0.000 0.000 0.303 149 T C -0.817 173.964 174.700 0.136 0.000 1.142 149 T CA -0.610 61.511 62.100 0.036 0.000 1.007 149 T CB 0.974 69.859 68.868 0.028 0.000 1.156 149 T HN 0.760 nan 8.240 nan 0.000 0.490 150 D N 1.902 122.409 120.400 0.179 0.000 2.339 150 D HA 0.113 4.753 4.640 -0.000 0.000 0.217 150 D C 0.077 176.658 176.300 0.468 0.000 1.050 150 D CA 0.067 54.249 54.000 0.304 0.000 0.856 150 D CB 0.257 41.158 40.800 0.168 0.000 0.922 150 D HN 0.350 nan 8.370 nan 0.000 0.518 151 K N 0.641 121.223 120.400 0.303 0.000 2.244 151 K HA 0.290 4.610 4.320 -0.000 0.000 0.260 151 K C 0.875 177.443 176.600 -0.053 0.000 0.951 151 K CA -0.693 55.640 56.287 0.077 0.000 0.826 151 K CB 2.452 34.961 32.500 0.016 0.000 1.108 151 K HN -0.231 nan 8.250 nan 0.000 0.433 152 K N 0.474 120.611 120.400 -0.438 0.000 2.025 152 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 152 K C 0.881 177.385 176.600 -0.160 0.000 1.049 152 K CA 0.982 56.962 56.287 -0.512 0.000 0.933 152 K CB 0.102 32.205 32.500 -0.661 0.000 0.714 152 K HN 0.337 nan 8.250 nan 0.000 0.438 153 S N 1.372 116.980 115.700 -0.153 0.000 2.520 153 S HA 0.286 4.756 4.470 -0.000 0.000 0.324 153 S C -0.982 173.587 174.600 -0.053 0.000 1.069 153 S CA -0.707 57.450 58.200 -0.073 0.000 1.121 153 S CB 0.927 64.079 63.200 -0.081 0.000 0.971 153 S HN 0.053 nan 8.310 nan 0.000 0.463 154 V N 5.673 125.579 119.914 -0.013 0.000 2.628 154 V HA 0.711 4.831 4.120 -0.000 0.000 0.306 154 V C 0.372 176.457 176.094 -0.015 0.000 1.045 154 V CA -0.478 61.812 62.300 -0.016 0.000 0.905 154 V CB 1.954 33.780 31.823 0.005 0.000 0.997 154 V HN 1.013 nan 8.190 nan 0.000 0.436 155 T N 4.041 118.571 114.554 -0.040 0.000 2.940 155 T HA 0.320 4.670 4.350 -0.000 0.000 0.309 155 T C 1.363 176.055 174.700 -0.012 0.000 1.056 155 T CA 0.300 62.375 62.100 -0.041 0.000 1.137 155 T CB 1.212 70.042 68.868 -0.065 0.000 0.976 155 T HN 1.363 nan 8.240 nan 0.000 0.547 156 A N 1.971 124.780 122.820 -0.018 0.000 1.948 156 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 156 A C 2.425 180.082 177.584 0.122 0.000 1.177 156 A CA 2.096 54.115 52.037 -0.030 0.000 0.636 156 A CB -1.154 17.690 19.000 -0.260 0.000 0.815 156 A HN 1.029 nan 8.150 nan 0.000 0.449 157 Q N -0.430 119.340 119.800 -0.051 0.000 2.062 157 Q HA -0.307 4.033 4.340 -0.000 0.000 0.209 157 Q C 2.113 178.037 176.000 -0.126 0.000 0.996 157 Q CA 2.356 57.928 55.803 -0.385 0.000 0.859 157 Q CB -0.251 28.066 28.738 -0.702 0.000 0.920 157 Q HN 0.819 nan 8.270 nan 0.000 0.415 158 E N -0.187 119.959 120.200 -0.089 0.000 2.058 158 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 158 E C 2.111 178.630 176.600 -0.135 0.000 0.997 158 E CA 1.381 57.648 56.400 -0.222 0.000 0.801 158 E CB -0.172 29.264 29.700 -0.441 0.000 0.746 158 E HN 0.472 nan 8.360 nan 0.000 0.450 159 L N 0.836 122.073 121.223 0.023 0.000 2.017 159 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 159 L C 2.592 179.590 176.870 0.213 0.000 1.073 159 L CA 1.432 56.345 54.840 0.122 0.000 0.745 159 L CB -0.671 41.529 42.059 0.235 0.000 0.894 159 L HN 0.239 nan 8.230 nan 0.000 0.432 160 D N 0.809 121.435 120.400 0.376 0.000 2.103 160 D HA -0.209 4.431 4.640 -0.000 0.000 0.190 160 D C 2.174 178.696 176.300 0.370 0.000 0.997 160 D CA 1.627 55.888 54.000 0.436 0.000 0.833 160 D CB -0.108 41.090 40.800 0.664 0.000 0.961 160 D HN 0.257 nan 8.370 nan 0.000 0.447 161 I N 0.229 121.044 120.570 0.409 0.000 2.118 161 I HA -0.309 3.861 4.170 -0.000 0.000 0.241 161 I C 2.505 178.854 176.117 0.387 0.000 1.070 161 I CA 1.395 63.012 61.300 0.529 0.000 1.327 161 I CB -0.265 38.016 38.000 0.469 0.000 1.034 161 I HN 0.023 nan 8.210 nan 0.000 0.405 162 K N 0.799 121.339 120.400 0.235 0.000 2.063 162 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 162 K C 2.249 179.021 176.600 0.286 0.000 1.048 162 K CA 1.654 58.061 56.287 0.201 0.000 0.928 162 K CB -0.328 32.218 32.500 0.077 0.000 0.713 162 K HN 0.372 nan 8.250 nan 0.000 0.442 163 A N 1.546 124.528 122.820 0.270 0.000 1.873 163 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 163 A C 2.052 179.846 177.584 0.350 0.000 1.186 163 A CA 1.182 53.434 52.037 0.359 0.000 0.616 163 A CB -0.319 18.795 19.000 0.190 0.000 0.823 163 A HN 0.181 nan 8.150 nan 0.000 0.442 164 R N -0.254 120.390 120.500 0.239 0.000 2.092 164 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 164 R C 2.198 178.631 176.300 0.222 0.000 1.119 164 R CA 1.113 57.299 56.100 0.144 0.000 0.970 164 R CB -0.542 29.722 30.300 -0.060 0.000 0.864 164 R HN 0.708 nan 8.270 nan 0.000 0.440 165 N N 0.885 119.772 118.700 0.313 0.000 2.061 165 N HA -0.237 4.503 4.740 -0.000 0.000 0.193 165 N C 1.727 177.342 175.510 0.174 0.000 1.030 165 N CA 1.447 54.664 53.050 0.279 0.000 0.856 165 N CB -0.121 38.551 38.487 0.309 0.000 1.023 165 N HN 0.132 nan 8.380 nan 0.000 0.424 166 F N 1.575 121.537 119.950 0.020 0.000 2.102 166 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 166 F C 2.251 177.904 175.800 -0.245 0.000 1.105 166 F CA 1.128 59.021 58.000 -0.178 0.000 1.239 166 F CB -0.245 38.509 39.000 -0.410 0.000 0.991 166 F HN 0.012 nan 8.300 nan 0.000 0.474 167 L N -0.336 120.866 121.223 -0.035 0.000 2.156 167 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 167 L C 2.360 179.147 176.870 -0.139 0.000 1.095 167 L CA 0.861 55.636 54.840 -0.108 0.000 0.770 167 L CB -0.522 41.522 42.059 -0.025 0.000 0.914 167 L HN 0.195 nan 8.230 nan 0.000 0.439 168 I N 0.009 120.537 120.570 -0.070 0.000 2.179 168 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 168 I C 2.251 178.325 176.117 -0.071 0.000 1.088 168 I CA 1.254 62.540 61.300 -0.023 0.000 1.357 168 I CB -0.317 37.747 38.000 0.107 0.000 1.051 168 I HN 0.349 nan 8.210 nan 0.000 0.409 169 N N 0.609 119.223 118.700 -0.143 0.000 2.142 169 N HA -0.195 4.545 4.740 -0.000 0.000 0.186 169 N C 1.856 177.209 175.510 -0.262 0.000 1.023 169 N CA 1.166 54.104 53.050 -0.187 0.000 0.852 169 N CB -0.218 38.132 38.487 -0.229 0.000 0.998 169 N HN 0.208 nan 8.380 nan 0.000 0.424 170 K N 1.112 121.251 120.400 -0.434 0.000 2.137 170 K HA 0.070 4.390 4.320 -0.000 0.000 0.202 170 K C 1.017 177.495 176.600 -0.204 0.000 1.052 170 K CA 1.305 57.332 56.287 -0.433 0.000 0.961 170 K CB 0.289 32.358 32.500 -0.718 0.000 0.741 170 K HN -0.166 nan 8.250 nan 0.000 0.452 171 K N 0.295 120.608 120.400 -0.145 0.000 2.438 171 K HA 0.206 4.526 4.320 -0.000 0.000 0.206 171 K C -0.469 176.156 176.600 0.041 0.000 1.081 171 K CA 0.008 56.288 56.287 -0.012 0.000 1.053 171 K CB 0.322 32.844 32.500 0.036 0.000 0.908 171 K HN 0.167 nan 8.250 nan 0.000 0.556 172 N N 1.059 119.751 118.700 -0.013 0.000 2.735 172 N HA -0.196 4.544 4.740 -0.000 0.000 0.248 172 N C 0.687 176.222 175.510 0.042 0.000 1.083 172 N CA 0.561 53.620 53.050 0.015 0.000 0.703 172 N CB -1.424 37.067 38.487 0.006 0.000 1.005 172 N HN 0.129 nan 8.380 nan 0.000 0.550 173 L N -0.871 120.334 121.223 -0.031 0.000 2.043 173 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 173 L C 0.084 176.767 176.870 -0.312 0.000 1.075 173 L CA 1.877 56.610 54.840 -0.178 0.000 0.752 173 L CB -0.142 41.626 42.059 -0.485 0.000 0.891 173 L HN 0.338 nan 8.230 nan 0.000 0.432 174 Y N -0.219 120.137 120.300 0.093 0.000 2.409 174 Y HA 0.560 5.110 4.550 -0.000 0.000 0.343 174 Y C 0.252 176.193 175.900 0.067 0.000 0.973 174 Y CA -1.152 56.985 58.100 0.061 0.000 1.064 174 Y CB 1.249 39.728 38.460 0.031 0.000 1.207 174 Y HN 0.084 nan 8.280 nan 0.000 0.452 175 E N 1.564 121.892 120.200 0.213 0.000 2.396 175 E HA 0.229 4.579 4.350 -0.000 0.000 0.251 175 E C 0.087 176.789 176.600 0.170 0.000 0.949 175 E CA -0.869 55.639 56.400 0.179 0.000 0.834 175 E CB 1.361 31.145 29.700 0.141 0.000 1.309 175 E HN 0.578 nan 8.360 nan 0.000 0.405 176 F N 1.692 121.691 119.950 0.082 0.000 2.069 176 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 176 F C 1.732 177.572 175.800 0.066 0.000 1.113 176 F CA 1.979 60.021 58.000 0.069 0.000 1.214 176 F CB -0.016 39.014 39.000 0.051 0.000 0.978 176 F HN 0.321 nan 8.300 nan 0.000 0.474 177 N N -0.947 117.804 118.700 0.084 0.000 2.220 177 N HA -0.016 4.724 4.740 -0.000 0.000 0.182 177 N C 0.948 176.448 175.510 -0.015 0.000 1.023 177 N CA 1.182 54.231 53.050 -0.000 0.000 0.856 177 N CB 0.103 38.679 38.487 0.148 0.000 0.997 177 N HN 0.300 nan 8.380 nan 0.000 0.429 178 S N -1.480 114.251 115.700 0.051 0.000 3.070 178 S HA 0.467 4.937 4.470 -0.000 0.000 0.320 178 S C -1.503 173.164 174.600 0.111 0.000 1.215 178 S CA -0.544 57.708 58.200 0.086 0.000 0.956 178 S CB 1.067 64.309 63.200 0.071 0.000 1.337 178 S HN 0.088 nan 8.310 nan 0.000 0.639 179 S N 0.575 116.343 115.700 0.113 0.000 2.542 179 S HA 0.681 5.151 4.470 -0.000 0.000 0.293 179 S C -2.280 172.326 174.600 0.012 0.000 1.089 179 S CA -1.618 56.649 58.200 0.111 0.000 0.961 179 S CB 1.626 64.947 63.200 0.201 0.000 1.062 179 S HN 0.539 nan 8.310 nan 0.000 0.483 180 P HA 0.111 nan 4.420 nan 0.000 0.237 180 P C -0.594 176.401 177.300 -0.508 0.000 1.178 180 P CA 0.526 63.439 63.100 -0.312 0.000 0.766 180 P CB -0.181 31.265 31.700 -0.422 0.000 0.876 181 Y N -0.191 120.111 120.300 0.004 0.000 2.352 181 Y HA 0.280 4.830 4.550 -0.000 0.000 0.326 181 Y C 1.921 177.846 175.900 0.042 0.000 1.166 181 Y CA -0.614 57.494 58.100 0.012 0.000 1.182 181 Y CB 1.100 39.553 38.460 -0.010 0.000 1.216 181 Y HN -0.237 nan 8.280 nan 0.000 0.474 182 E N 0.353 120.674 120.200 0.202 0.000 2.099 182 E HA 0.081 4.431 4.350 -0.000 0.000 0.191 182 E C -0.105 176.597 176.600 0.170 0.000 0.962 182 E CA 0.909 57.400 56.400 0.151 0.000 0.826 182 E CB 0.380 30.147 29.700 0.111 0.000 0.788 182 E HN 0.632 nan 8.360 nan 0.000 0.461 183 T N -1.024 113.635 114.554 0.175 0.000 2.916 183 T HA 0.781 5.131 4.350 -0.000 0.000 0.292 183 T C -0.971 173.814 174.700 0.143 0.000 1.055 183 T CA -0.260 61.938 62.100 0.163 0.000 1.009 183 T CB 1.713 70.663 68.868 0.137 0.000 1.118 183 T HN 0.218 nan 8.240 nan 0.000 0.497 184 G N 1.752 110.647 108.800 0.158 0.000 2.750 184 G HA2 0.585 4.545 3.960 -0.000 0.000 0.298 184 G HA3 0.585 4.545 3.960 -0.000 0.000 0.298 184 G C -2.044 172.999 174.900 0.239 0.000 1.412 184 G CA -0.760 44.400 45.100 0.099 0.000 1.078 184 G HN 0.755 nan 8.290 nan 0.000 0.573 185 Y N 0.414 120.747 120.300 0.056 0.000 2.534 185 Y HA 0.802 5.352 4.550 -0.000 0.000 0.345 185 Y C -0.966 175.009 175.900 0.125 0.000 1.031 185 Y CA -1.765 56.414 58.100 0.131 0.000 1.022 185 Y CB 2.000 40.469 38.460 0.014 0.000 1.292 185 Y HN 0.603 nan 8.280 nan 0.000 0.459 186 I N 3.893 124.651 120.570 0.314 0.000 2.339 186 I HA 0.445 4.615 4.170 -0.000 0.000 0.290 186 I C -1.062 175.127 176.117 0.120 0.000 0.994 186 I CA -0.748 60.611 61.300 0.099 0.000 1.191 186 I CB 0.942 39.010 38.000 0.114 0.000 1.343 186 I HN 0.826 nan 8.210 nan 0.000 0.458 187 K N 7.206 127.587 120.400 -0.031 0.000 2.274 187 K HA 0.447 4.767 4.320 -0.000 0.000 0.262 187 K C -1.627 174.754 176.600 -0.364 0.000 0.961 187 K CA -0.527 55.746 56.287 -0.023 0.000 0.833 187 K CB 0.997 33.548 32.500 0.086 0.000 1.102 187 K HN 0.426 nan 8.250 nan 0.000 0.436 188 F N 4.202 123.850 119.950 -0.504 0.000 2.399 188 F HA 0.442 4.969 4.527 -0.000 0.000 0.334 188 F C 0.018 175.597 175.800 -0.368 0.000 1.097 188 F CA -0.750 56.931 58.000 -0.531 0.000 1.076 188 F CB 1.041 39.401 39.000 -1.067 0.000 1.162 188 F HN 0.287 nan 8.300 nan 0.000 0.495 189 I N 2.169 122.720 120.570 -0.031 0.000 2.448 189 I HA 0.230 4.400 4.170 -0.000 0.000 0.281 189 I C -0.429 175.726 176.117 0.063 0.000 1.027 189 I CA -0.380 60.928 61.300 0.013 0.000 1.111 189 I CB 1.279 39.276 38.000 -0.005 0.000 1.236 189 I HN 0.553 nan 8.210 nan 0.000 0.452 190 E N 3.936 124.200 120.200 0.107 0.000 2.314 190 E HA 0.147 4.497 4.350 -0.000 0.000 0.262 190 E C 0.495 177.138 176.600 0.072 0.000 1.093 190 E CA -0.403 56.065 56.400 0.113 0.000 0.908 190 E CB 0.786 30.577 29.700 0.151 0.000 1.091 190 E HN 0.575 nan 8.360 nan 0.000 0.425 191 N N 1.431 120.167 118.700 0.060 0.000 2.521 191 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 191 N C 0.413 175.946 175.510 0.038 0.000 1.146 191 N CA 0.445 53.520 53.050 0.042 0.000 0.893 191 N CB -0.227 38.282 38.487 0.036 0.000 0.975 191 N HN 0.371 nan 8.380 nan 0.000 0.451 192 N N -0.651 118.075 118.700 0.045 0.000 2.370 192 N HA 0.153 4.893 4.740 -0.000 0.000 0.198 192 N C 1.164 176.698 175.510 0.040 0.000 1.156 192 N CA 0.415 53.488 53.050 0.037 0.000 0.839 192 N CB -0.293 38.215 38.487 0.036 0.000 0.989 192 N HN 0.283 nan 8.380 nan 0.000 0.468 193 G N -0.100 108.727 108.800 0.044 0.000 2.205 193 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.261 193 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.261 193 G C -0.091 174.846 174.900 0.061 0.000 0.980 193 G CA 0.170 45.296 45.100 0.043 0.000 0.632 193 G HN 0.695 nan 8.290 nan 0.000 0.533 194 N N 1.326 120.076 118.700 0.082 0.000 2.492 194 N HA 0.388 5.128 4.740 -0.000 0.000 0.260 194 N C 0.261 175.865 175.510 0.157 0.000 1.215 194 N CA 1.258 54.378 53.050 0.117 0.000 0.923 194 N CB 0.451 39.017 38.487 0.131 0.000 1.092 194 N HN 0.516 nan 8.380 nan 0.000 0.448 195 T N 0.343 115.001 114.554 0.174 0.000 2.893 195 T HA 0.709 5.059 4.350 -0.000 0.000 0.291 195 T C -0.582 174.288 174.700 0.283 0.000 1.028 195 T CA -0.803 61.394 62.100 0.162 0.000 0.995 195 T CB 1.140 70.068 68.868 0.101 0.000 1.051 195 T HN 0.473 nan 8.240 nan 0.000 0.470 196 F N -0.873 119.137 119.950 0.101 0.000 2.713 196 F HA 0.879 5.406 4.527 -0.000 0.000 0.311 196 F C -2.002 173.854 175.800 0.094 0.000 1.141 196 F CA -1.471 56.529 58.000 0.001 0.000 0.939 196 F CB 1.343 40.257 39.000 -0.144 0.000 1.325 196 F HN 0.956 nan 8.300 nan 0.000 0.453 197 W N 0.709 121.967 121.300 -0.069 0.000 3.213 197 W HA 0.675 5.335 4.660 -0.000 0.000 0.318 197 W C -2.897 173.587 176.519 -0.057 0.000 1.248 197 W CA -1.767 55.508 57.345 -0.117 0.000 1.187 197 W CB 0.730 30.196 29.460 0.009 0.000 1.403 197 W HN 0.763 nan 8.180 nan 0.000 0.556 198 Y N 1.452 122.071 120.300 0.531 0.000 2.376 198 Y HA 0.159 4.709 4.550 -0.000 0.000 0.340 198 Y C 0.507 176.724 175.900 0.528 0.000 0.965 198 Y CA -1.079 57.209 58.100 0.313 0.000 1.078 198 Y CB 1.619 40.228 38.460 0.249 0.000 1.193 198 Y HN 0.258 nan 8.280 nan 0.000 0.452 199 D N 3.454 124.214 120.400 0.600 0.000 2.434 199 D HA 0.024 4.664 4.640 -0.000 0.000 0.252 199 D C 0.443 177.050 176.300 0.512 0.000 1.185 199 D CA 0.557 54.863 54.000 0.510 0.000 0.886 199 D CB 0.993 41.943 40.800 0.250 0.000 1.148 199 D HN 0.671 nan 8.370 nan 0.000 0.483 200 M N 2.627 122.493 119.600 0.443 0.000 2.595 200 M HA 0.035 4.515 4.480 -0.000 0.000 0.248 200 M C 0.339 176.836 176.300 0.329 0.000 1.119 200 M CA 0.439 55.982 55.300 0.405 0.000 1.079 200 M CB 0.241 33.001 32.600 0.267 0.000 1.472 200 M HN 0.208 nan 8.290 nan 0.000 0.501 201 M N 1.345 121.123 119.600 0.297 0.000 2.423 201 M HA 0.432 4.912 4.480 -0.000 0.000 0.335 201 M C -2.307 174.043 176.300 0.084 0.000 1.177 201 M CA -2.794 52.601 55.300 0.158 0.000 1.038 201 M CB 0.751 33.480 32.600 0.215 0.000 1.641 201 M HN -0.244 nan 8.290 nan 0.000 0.455 202 P HA 0.147 nan 4.420 nan 0.000 0.269 202 P C -0.720 176.407 177.300 -0.289 0.000 1.209 202 P CA -0.305 62.570 63.100 -0.375 0.000 0.776 202 P CB 0.160 31.115 31.700 -1.241 0.000 0.876 203 A N 4.847 127.478 122.820 -0.315 0.000 2.561 203 A HA 0.252 4.572 4.320 -0.000 0.000 0.234 203 A C -1.743 175.766 177.584 -0.124 0.000 1.055 203 A CA -0.768 50.940 52.037 -0.549 0.000 0.756 203 A CB -1.583 17.279 19.000 -0.231 0.000 0.986 203 A HN 0.465 nan 8.150 nan 0.000 0.505 204 P HA 0.391 nan 4.420 nan 0.000 0.266 204 P C 0.513 177.893 177.300 0.133 0.000 1.193 204 P CA 1.227 64.384 63.100 0.095 0.000 0.770 204 P CB 0.588 32.328 31.700 0.066 0.000 0.836 205 G N 1.926 110.814 108.800 0.148 0.000 2.325 205 G HA2 0.124 4.084 3.960 -0.000 0.000 0.285 205 G HA3 0.124 4.084 3.960 -0.000 0.000 0.285 205 G C -1.048 173.843 174.900 -0.016 0.000 1.303 205 G CA 0.035 45.187 45.100 0.086 0.000 0.970 205 G HN 0.597 nan 8.290 nan 0.000 0.490 206 D N -0.413 119.964 120.400 -0.038 0.000 2.538 206 D HA 0.298 4.938 4.640 -0.000 0.000 0.231 206 D C 0.207 176.472 176.300 -0.058 0.000 1.229 206 D CA 0.035 53.961 54.000 -0.123 0.000 0.828 206 D CB 0.490 41.242 40.800 -0.080 0.000 1.035 206 D HN 0.412 nan 8.370 nan 0.000 0.495 207 K N 0.595 121.031 120.400 0.060 0.000 2.589 207 K HA 0.175 4.495 4.320 -0.000 0.000 0.253 207 K C -1.850 174.948 176.600 0.330 0.000 0.974 207 K CA -0.636 55.736 56.287 0.141 0.000 0.835 207 K CB 1.677 34.225 32.500 0.080 0.000 1.272 207 K HN -0.038 nan 8.250 nan 0.000 0.444 208 F N 2.996 123.098 119.950 0.254 0.000 2.427 208 F HA 0.215 4.742 4.527 -0.000 0.000 0.352 208 F C 0.246 176.080 175.800 0.058 0.000 1.100 208 F CA -0.573 57.528 58.000 0.168 0.000 1.191 208 F CB 0.705 39.773 39.000 0.115 0.000 1.128 208 F HN 0.347 nan 8.300 nan 0.000 0.533 209 D N 5.691 125.695 120.400 -0.659 0.000 2.472 209 D HA 0.161 4.801 4.640 -0.000 0.000 0.234 209 D C 0.718 176.532 176.300 -0.810 0.000 1.088 209 D CA -0.063 53.633 54.000 -0.507 0.000 0.882 209 D CB 0.961 41.599 40.800 -0.270 0.000 1.037 209 D HN 0.741 nan 8.370 nan 0.000 0.520 210 Q N 1.309 120.723 119.800 -0.642 0.000 2.029 210 Q HA -0.205 4.135 4.340 -0.000 0.000 0.209 210 Q C 1.675 177.420 176.000 -0.426 0.000 0.999 210 Q CA 1.877 57.419 55.803 -0.435 0.000 0.857 210 Q CB -0.103 28.579 28.738 -0.093 0.000 0.926 210 Q HN 0.467 nan 8.270 nan 0.000 0.415 211 S N 0.373 115.730 115.700 -0.572 0.000 2.356 211 S HA -0.221 4.249 4.470 -0.000 0.000 0.223 211 S C 1.919 176.323 174.600 -0.326 0.000 1.032 211 S CA 1.699 59.463 58.200 -0.728 0.000 1.005 211 S CB -0.123 62.755 63.200 -0.536 0.000 0.867 211 S HN 0.273 nan 8.310 nan 0.000 0.449 212 K N -0.863 119.373 120.400 -0.274 0.000 2.057 212 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 212 K C 2.080 178.523 176.600 -0.262 0.000 1.049 212 K CA 1.718 57.868 56.287 -0.229 0.000 0.931 212 K CB -0.482 31.920 32.500 -0.163 0.000 0.714 212 K HN 0.558 nan 8.250 nan 0.000 0.440 213 Y N 1.108 121.185 120.300 -0.371 0.000 2.181 213 Y HA -0.140 4.410 4.550 -0.000 0.000 0.288 213 Y C 1.577 177.296 175.900 -0.302 0.000 1.146 213 Y CA 1.522 59.463 58.100 -0.264 0.000 1.164 213 Y CB -0.059 38.300 38.460 -0.169 0.000 0.982 213 Y HN 0.006 nan 8.280 nan 0.000 0.515 214 L N -0.236 120.807 121.223 -0.300 0.000 2.275 214 L HA -0.225 4.115 4.340 -0.000 0.000 0.215 214 L C 2.597 179.055 176.870 -0.687 0.000 1.119 214 L CA 1.234 55.888 54.840 -0.310 0.000 0.790 214 L CB -0.497 41.656 42.059 0.156 0.000 0.919 214 L HN 0.361 nan 8.230 nan 0.000 0.443 215 M N 0.491 119.469 119.600 -1.036 0.000 2.260 215 M HA -0.268 4.212 4.480 -0.000 0.000 0.261 215 M C 2.389 178.185 176.300 -0.840 0.000 1.066 215 M CA 1.661 56.089 55.300 -1.454 0.000 1.082 215 M CB -0.087 31.948 32.600 -0.941 0.000 1.388 215 M HN 0.387 nan 8.290 nan 0.000 0.419 216 M N -1.429 117.719 119.600 -0.754 0.000 2.346 216 M HA -0.229 4.251 4.480 -0.000 0.000 0.263 216 M C 0.800 176.769 176.300 -0.552 0.000 1.064 216 M CA 1.774 56.682 55.300 -0.654 0.000 1.083 216 M CB -1.176 30.937 32.600 -0.813 0.000 1.399 216 M HN 0.255 nan 8.290 nan 0.000 0.435 217 Y N 2.063 122.121 120.300 -0.404 0.000 2.529 217 Y HA 0.004 4.554 4.550 -0.000 0.000 0.290 217 Y C 1.826 177.642 175.900 -0.141 0.000 1.177 217 Y CA -0.016 57.936 58.100 -0.248 0.000 1.305 217 Y CB -0.592 37.789 38.460 -0.133 0.000 1.047 217 Y HN 0.560 nan 8.280 nan 0.000 0.522 218 N N 0.038 118.696 118.700 -0.070 0.000 2.512 218 N HA -0.167 4.573 4.740 -0.000 0.000 0.183 218 N C 0.740 176.234 175.510 -0.028 0.000 1.073 218 N CA 1.399 54.445 53.050 -0.007 0.000 0.911 218 N CB -0.597 37.857 38.487 -0.056 0.000 0.964 218 N HN 0.433 nan 8.380 nan 0.000 0.447 219 D N -0.339 120.030 120.400 -0.053 0.000 2.347 219 D HA -0.119 4.521 4.640 -0.000 0.000 0.215 219 D C 0.347 176.626 176.300 -0.035 0.000 0.976 219 D CA 0.048 54.014 54.000 -0.057 0.000 0.884 219 D CB -0.826 39.916 40.800 -0.097 0.000 0.915 219 D HN 0.401 nan 8.370 nan 0.000 0.526 220 N N -0.295 118.395 118.700 -0.018 0.000 2.741 220 N HA -0.246 4.494 4.740 -0.000 0.000 0.251 220 N C -0.579 174.903 175.510 -0.048 0.000 1.112 220 N CA 0.425 53.459 53.050 -0.027 0.000 0.750 220 N CB -0.738 37.738 38.487 -0.017 0.000 1.119 220 N HN 0.156 nan 8.380 nan 0.000 0.561 221 K N 1.814 122.166 120.400 -0.081 0.000 2.530 221 K HA -0.005 4.315 4.320 -0.000 0.000 0.280 221 K C 0.022 176.561 176.600 -0.102 0.000 1.004 221 K CA 0.851 57.046 56.287 -0.152 0.000 1.071 221 K CB 0.392 32.696 32.500 -0.326 0.000 0.876 221 K HN 0.267 nan 8.250 nan 0.000 0.487 222 T N 0.724 115.231 114.554 -0.079 0.000 2.932 222 T HA 0.708 5.058 4.350 -0.000 0.000 0.289 222 T C -0.222 174.475 174.700 -0.005 0.000 1.039 222 T CA -0.551 61.528 62.100 -0.035 0.000 1.024 222 T CB 1.409 70.265 68.868 -0.019 0.000 1.090 222 T HN 0.530 nan 8.240 nan 0.000 0.496 223 V N -1.391 118.546 119.914 0.039 0.000 3.078 223 V HA 0.721 4.841 4.120 -0.000 0.000 0.311 223 V C -1.201 174.936 176.094 0.071 0.000 1.138 223 V CA -1.228 61.125 62.300 0.089 0.000 1.007 223 V CB 1.865 33.794 31.823 0.177 0.000 1.045 223 V HN 1.007 nan 8.190 nan 0.000 0.432 224 D N 1.999 122.446 120.400 0.078 0.000 2.393 224 D HA 0.331 4.971 4.640 -0.000 0.000 0.232 224 D C 1.464 177.823 176.300 0.098 0.000 1.192 224 D CA 0.545 54.584 54.000 0.066 0.000 0.882 224 D CB 1.469 42.303 40.800 0.058 0.000 1.038 224 D HN 0.899 nan 8.370 nan 0.000 0.499 225 S N 3.787 119.559 115.700 0.120 0.000 2.402 225 S HA -0.308 4.162 4.470 -0.000 0.000 0.233 225 S C 1.803 176.484 174.600 0.135 0.000 1.030 225 S CA 1.091 59.377 58.200 0.143 0.000 1.003 225 S CB -0.291 63.028 63.200 0.199 0.000 0.813 225 S HN 0.574 nan 8.310 nan 0.000 0.477 226 K N 1.379 121.887 120.400 0.179 0.000 2.283 226 K HA -0.035 4.285 4.320 -0.000 0.000 0.202 226 K C 1.860 178.497 176.600 0.061 0.000 1.048 226 K CA 1.410 57.770 56.287 0.121 0.000 0.948 226 K CB -0.129 32.484 32.500 0.189 0.000 0.742 226 K HN 0.617 nan 8.250 nan 0.000 0.458 227 S N -1.194 114.544 115.700 0.063 0.000 2.649 227 S HA 0.115 4.585 4.470 -0.000 0.000 0.246 227 S C 0.314 174.938 174.600 0.040 0.000 1.057 227 S CA -0.562 57.663 58.200 0.042 0.000 1.051 227 S CB 0.349 63.576 63.200 0.045 0.000 1.018 227 S HN 0.042 nan 8.310 nan 0.000 0.569 228 V N 2.287 122.236 119.914 0.058 0.000 3.051 228 V HA 0.480 4.600 4.120 -0.000 0.000 0.306 228 V C -0.686 175.417 176.094 0.016 0.000 1.083 228 V CA -0.019 62.322 62.300 0.070 0.000 1.104 228 V CB 1.124 33.029 31.823 0.138 0.000 1.027 228 V HN 0.489 nan 8.190 nan 0.000 0.483 229 K N 5.427 125.822 120.400 -0.009 0.000 2.267 229 K HA 0.715 5.035 4.320 -0.000 0.000 0.246 229 K C -1.242 175.271 176.600 -0.146 0.000 0.954 229 K CA -0.368 55.876 56.287 -0.072 0.000 0.824 229 K CB 2.188 34.655 32.500 -0.056 0.000 1.167 229 K HN 0.585 nan 8.250 nan 0.000 0.431 230 I N 1.487 121.921 120.570 -0.227 0.000 2.582 230 I HA 0.290 4.460 4.170 -0.000 0.000 0.292 230 I C -0.912 175.033 176.117 -0.286 0.000 1.066 230 I CA -0.662 60.411 61.300 -0.380 0.000 1.053 230 I CB 2.302 39.993 38.000 -0.514 0.000 1.241 230 I HN 0.509 nan 8.210 nan 0.000 0.421 231 E N 4.855 124.902 120.200 -0.256 0.000 2.224 231 E HA 0.483 4.833 4.350 -0.000 0.000 0.265 231 E C -1.382 175.090 176.600 -0.213 0.000 0.878 231 E CA -0.701 55.599 56.400 -0.166 0.000 0.759 231 E CB 3.148 32.834 29.700 -0.022 0.000 1.164 231 E HN 0.195 nan 8.360 nan 0.000 0.414 232 V N 4.028 123.791 119.914 -0.252 0.000 2.394 232 V HA 0.208 4.328 4.120 -0.000 0.000 0.282 232 V C -0.379 175.477 176.094 -0.397 0.000 1.031 232 V CA -0.527 61.618 62.300 -0.257 0.000 0.881 232 V CB 0.878 32.598 31.823 -0.172 0.000 0.982 232 V HN 0.664 nan 8.190 nan 0.000 0.451 233 H N 5.672 124.429 119.070 -0.522 0.000 2.708 233 H HA 0.462 5.018 4.556 -0.000 0.000 0.320 233 H C -1.234 173.840 175.328 -0.423 0.000 0.991 233 H CA -0.715 54.997 56.048 -0.560 0.000 1.243 233 H CB 1.990 31.066 29.762 -1.144 0.000 1.446 233 H HN 0.275 nan 8.280 nan 0.000 0.502 234 L N 2.981 124.108 121.223 -0.161 0.000 2.342 234 L HA 0.374 4.714 4.340 -0.000 0.000 0.271 234 L C 0.649 177.539 176.870 0.033 0.000 1.008 234 L CA -0.634 54.118 54.840 -0.148 0.000 0.818 234 L CB 1.852 43.651 42.059 -0.433 0.000 1.296 234 L HN 0.670 nan 8.230 nan 0.000 0.427 235 T N -2.875 111.756 114.554 0.128 0.000 2.907 235 T HA 0.520 4.870 4.350 -0.000 0.000 0.292 235 T C 0.628 175.481 174.700 0.255 0.000 1.043 235 T CA 0.129 62.330 62.100 0.168 0.000 1.003 235 T CB 1.813 70.752 68.868 0.118 0.000 1.084 235 T HN 0.683 nan 8.240 nan 0.000 0.483 236 T N -2.170 112.492 114.554 0.180 0.000 3.015 236 T HA 0.195 4.545 4.350 -0.000 0.000 0.250 236 T C 2.291 177.028 174.700 0.062 0.000 1.057 236 T CA 1.123 63.275 62.100 0.087 0.000 1.066 236 T CB -0.838 68.046 68.868 0.027 0.000 0.959 236 T HN 1.095 nan 8.240 nan 0.000 0.488 237 K N 2.424 122.866 120.400 0.071 0.000 2.859 237 K HA -0.384 3.936 4.320 -0.000 0.000 0.200 237 K C 1.941 178.566 176.600 0.041 0.000 0.923 237 K CA 2.726 59.046 56.287 0.055 0.000 0.831 237 K CB -2.422 30.114 32.500 0.061 0.000 1.414 237 K HN 0.771 nan 8.250 nan 0.000 0.535 238 N N 0.053 118.779 118.700 0.044 0.000 2.220 238 N HA 0.128 4.867 4.740 -0.000 0.000 0.182 238 N C 0.986 176.509 175.510 0.022 0.000 1.023 238 N CA 2.166 55.236 53.050 0.035 0.000 0.856 238 N CB 0.431 38.944 38.487 0.043 0.000 0.997 238 N HN 1.134 nan 8.380 nan 0.000 0.429 239 G N 0.000 108.808 108.800 0.014 0.000 5.446 239 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 239 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 239 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 239 G HN 0.000 nan 8.290 nan 0.000 0.925