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 3law_1_E DATA FIRST_RESID 6 DATA SEQUENCE KVLLKVIILG DSGVGKTSLM NQYVNKKFSN QYKATIGADF LTKEVMVDDR DATA SEQUENCE LVTMQIWDTA GQERFQSLGV AFYRGADCCV LVFDVTAPNT FKTLDSWRDE DATA SEQUENCE FLIQASPRDP ENFPFVVLGN KIDFENRQVA TKRAQAWCYS KNNIPYFETS DATA SEQUENCE AKEAINVEQA FQTIARNALK QETEV 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.605 176.600 0.008 0.000 0.988 6 K CA 0.000 56.290 56.287 0.006 0.000 0.838 6 K CB 0.000 32.502 32.500 0.003 0.000 1.064 7 V N 1.268 121.188 119.914 0.010 0.000 2.588 7 V HA 0.443 4.564 4.120 0.002 0.000 0.304 7 V C -0.761 175.342 176.094 0.015 0.000 1.042 7 V CA -1.010 61.298 62.300 0.013 0.000 0.877 7 V CB 1.589 33.421 31.823 0.015 0.000 0.996 7 V HN 0.689 nan 8.190 nan 0.000 0.425 8 L N 5.698 126.930 121.223 0.015 0.000 2.313 8 L HA 0.556 4.897 4.340 0.002 0.000 0.282 8 L C -0.667 176.221 176.870 0.031 0.000 1.092 8 L CA 0.382 55.231 54.840 0.015 0.000 0.831 8 L CB 0.442 42.506 42.059 0.008 0.000 1.159 8 L HN 0.625 nan 8.230 nan 0.000 0.442 9 L N 5.584 126.831 121.223 0.040 0.000 2.343 9 L HA 0.455 4.796 4.340 0.002 0.000 0.278 9 L C -0.373 176.556 176.870 0.098 0.000 0.996 9 L CA -0.701 54.178 54.840 0.065 0.000 0.831 9 L CB 1.653 43.750 42.059 0.063 0.000 1.232 9 L HN 0.556 nan 8.230 nan 0.000 0.413 10 K N 3.252 123.735 120.400 0.138 0.000 2.263 10 K HA 0.480 4.801 4.320 0.002 0.000 0.282 10 K C -1.120 175.636 176.600 0.259 0.000 1.089 10 K CA -0.379 56.045 56.287 0.229 0.000 0.907 10 K CB 0.883 33.528 32.500 0.242 0.000 1.148 10 K HN 0.322 nan 8.250 nan 0.000 0.470 11 V N 6.931 127.016 119.914 0.285 0.000 2.435 11 V HA 0.399 4.520 4.120 0.002 0.000 0.290 11 V C 0.115 176.414 176.094 0.342 0.000 1.030 11 V CA -0.884 61.578 62.300 0.270 0.000 0.881 11 V CB 1.165 33.130 31.823 0.238 0.000 0.983 11 V HN 0.741 nan 8.190 nan 0.000 0.445 12 I N 3.339 124.070 120.570 0.268 0.000 2.648 12 I HA 0.708 4.879 4.170 0.002 0.000 0.304 12 I C -0.917 175.287 176.117 0.145 0.000 1.009 12 I CA -0.689 60.762 61.300 0.252 0.000 1.114 12 I CB 1.947 40.053 38.000 0.178 0.000 1.293 12 I HN 0.453 nan 8.210 nan 0.000 0.449 13 I N 6.062 126.716 120.570 0.139 0.000 2.406 13 I HA 0.449 4.620 4.170 0.002 0.000 0.290 13 I C -0.615 175.488 176.117 -0.023 0.000 0.999 13 I CA -0.554 60.785 61.300 0.065 0.000 1.124 13 I CB 1.823 39.889 38.000 0.108 0.000 1.289 13 I HN 0.475 nan 8.210 nan 0.000 0.441 14 L N 5.188 126.340 121.223 -0.120 0.000 2.341 14 L HA 0.962 5.303 4.340 0.002 0.000 0.267 14 L C 0.173 176.671 176.870 -0.620 0.000 1.009 14 L CA -0.547 54.075 54.840 -0.362 0.000 0.819 14 L CB 2.152 44.070 42.059 -0.235 0.000 1.323 14 L HN 0.840 nan 8.230 nan 0.000 0.425 15 G N 0.776 108.823 108.800 -1.255 0.000 2.361 15 G HA2 0.044 4.005 3.960 0.002 0.000 0.305 15 G HA3 0.044 4.005 3.960 0.002 0.000 0.305 15 G C -1.917 172.633 174.900 -0.584 0.000 1.367 15 G CA -0.933 43.476 45.100 -1.152 0.000 0.951 15 G HN 0.418 nan 8.290 nan 0.000 0.615 16 D N -0.010 120.365 120.400 -0.040 0.000 2.368 16 D HA 0.411 5.052 4.640 0.002 0.000 0.240 16 D C 1.007 177.388 176.300 0.135 0.000 1.169 16 D CA 0.544 54.684 54.000 0.233 0.000 0.906 16 D CB 1.424 42.405 40.800 0.302 0.000 1.187 16 D HN 0.499 nan 8.370 nan 0.000 0.435 17 S N -0.351 115.453 115.700 0.174 0.000 2.533 17 S HA 0.377 4.848 4.470 0.002 0.000 0.282 17 S C 1.179 175.810 174.600 0.052 0.000 1.304 17 S CA 0.544 58.830 58.200 0.144 0.000 1.063 17 S CB 0.205 63.519 63.200 0.191 0.000 0.881 17 S HN 0.668 nan 8.310 nan 0.000 0.493 18 G N 2.369 111.171 108.800 0.005 0.000 2.194 18 G HA2 -0.300 3.661 3.960 0.002 0.000 0.236 18 G HA3 -0.300 3.661 3.960 0.002 0.000 0.236 18 G C 0.813 175.720 174.900 0.012 0.000 0.987 18 G CA 0.528 45.575 45.100 -0.089 0.000 0.635 18 G HN 1.768 nan 8.290 nan 0.000 0.520 19 V N -1.561 118.384 119.914 0.052 0.000 2.809 19 V HA 0.458 4.579 4.120 0.002 0.000 0.256 19 V C 2.046 178.180 176.094 0.066 0.000 1.080 19 V CA 2.005 64.343 62.300 0.064 0.000 1.102 19 V CB -0.421 31.440 31.823 0.064 0.000 0.705 19 V HN 2.340 nan 8.190 nan 0.000 0.475 20 G N -0.122 108.726 108.800 0.080 0.000 2.135 20 G HA2 -0.227 3.734 3.960 0.002 0.000 0.183 20 G HA3 -0.227 3.734 3.960 0.002 0.000 0.183 20 G C 0.566 175.521 174.900 0.093 0.000 1.004 20 G CA 0.368 45.530 45.100 0.104 0.000 0.677 20 G HN 0.482 nan 8.290 nan 0.000 0.512 21 K N -0.265 120.179 120.400 0.073 0.000 2.020 21 K HA -0.136 4.185 4.320 0.002 0.000 0.212 21 K C 2.672 179.321 176.600 0.083 0.000 1.050 21 K CA 2.199 58.527 56.287 0.068 0.000 0.929 21 K CB -0.355 32.169 32.500 0.039 0.000 0.714 21 K HN 0.385 nan 8.250 nan 0.000 0.443 22 T N 0.663 115.257 114.554 0.066 0.000 2.622 22 T HA -0.154 4.197 4.350 0.002 0.000 0.266 22 T C 2.116 176.843 174.700 0.045 0.000 1.047 22 T CA 1.766 63.889 62.100 0.037 0.000 1.159 22 T CB -0.357 68.517 68.868 0.011 0.000 0.863 22 T HN 0.158 nan 8.240 nan 0.000 0.422 23 S N 1.232 116.968 115.700 0.060 0.000 2.387 23 S HA -0.061 4.410 4.470 0.002 0.000 0.230 23 S C 2.025 176.718 174.600 0.155 0.000 1.035 23 S CA 0.988 59.246 58.200 0.097 0.000 1.014 23 S CB -0.567 62.739 63.200 0.176 0.000 0.836 23 S HN 0.333 nan 8.310 nan 0.000 0.466 24 L N 0.425 121.741 121.223 0.155 0.000 1.994 24 L HA -0.119 4.222 4.340 0.002 0.000 0.208 24 L C 2.589 179.562 176.870 0.171 0.000 1.071 24 L CA 1.389 56.346 54.840 0.195 0.000 0.745 24 L CB -0.454 41.743 42.059 0.229 0.000 0.892 24 L HN 0.354 nan 8.230 nan 0.000 0.431 25 M N 0.129 119.806 119.600 0.128 0.000 2.082 25 M HA -0.285 4.196 4.480 0.002 0.000 0.258 25 M C 1.916 178.206 176.300 -0.017 0.000 1.069 25 M CA 2.157 57.478 55.300 0.035 0.000 1.102 25 M CB -0.288 32.331 32.600 0.032 0.000 1.336 25 M HN 0.283 nan 8.290 nan 0.000 0.404 26 N N -1.002 117.698 118.700 -0.000 0.000 2.244 26 N HA -0.224 4.517 4.740 0.002 0.000 0.183 26 N C 1.697 177.206 175.510 -0.002 0.000 1.016 26 N CA 1.032 54.066 53.050 -0.026 0.000 0.866 26 N CB -0.063 38.404 38.487 -0.033 0.000 0.980 26 N HN 0.347 nan 8.380 nan 0.000 0.430 27 Q N 0.507 120.343 119.800 0.060 0.000 2.049 27 Q HA -0.136 4.205 4.340 0.002 0.000 0.198 27 Q C 1.701 177.728 176.000 0.044 0.000 0.971 27 Q CA 1.400 57.250 55.803 0.078 0.000 0.833 27 Q CB -0.389 28.427 28.738 0.131 0.000 0.896 27 Q HN 0.514 nan 8.270 nan 0.000 0.434 28 Y N -0.805 119.416 120.300 -0.130 0.000 2.114 28 Y HA -0.198 4.352 4.550 0.002 0.000 0.284 28 Y C 1.863 177.626 175.900 -0.229 0.000 1.143 28 Y CA 1.622 59.572 58.100 -0.250 0.000 1.135 28 Y CB 0.038 38.115 38.460 -0.639 0.000 0.980 28 Y HN 0.016 nan 8.280 nan 0.000 0.499 29 V N 0.861 120.558 119.914 -0.362 0.000 2.256 29 V HA -0.245 3.876 4.120 0.002 0.000 0.240 29 V C 1.508 177.446 176.094 -0.260 0.000 1.036 29 V CA 2.181 64.241 62.300 -0.400 0.000 1.008 29 V CB -0.502 31.155 31.823 -0.276 0.000 0.648 29 V HN 0.462 nan 8.190 nan 0.000 0.453 30 N N -0.572 118.031 118.700 -0.163 0.000 2.373 30 N HA 0.046 4.787 4.740 0.002 0.000 0.181 30 N C 0.659 176.120 175.510 -0.082 0.000 1.082 30 N CA 0.154 53.134 53.050 -0.116 0.000 0.885 30 N CB 0.205 38.637 38.487 -0.093 0.000 0.977 30 N HN 0.458 nan 8.380 nan 0.000 0.462 31 K N -0.184 120.176 120.400 -0.067 0.000 3.341 31 K HA -0.145 4.176 4.320 0.002 0.000 0.305 31 K C -0.586 176.018 176.600 0.007 0.000 1.270 31 K CA 0.880 57.150 56.287 -0.028 0.000 0.897 31 K CB -0.774 31.700 32.500 -0.043 0.000 1.264 31 K HN 0.187 nan 8.250 nan 0.000 0.468 32 K N 0.341 120.750 120.400 0.015 0.000 2.118 32 K HA 0.549 4.870 4.320 0.002 0.000 0.254 32 K C -0.569 176.109 176.600 0.132 0.000 0.961 32 K CA -0.598 55.716 56.287 0.045 0.000 0.876 32 K CB 1.218 33.714 32.500 -0.005 0.000 1.077 32 K HN 0.056 nan 8.250 nan 0.000 0.440 33 F N 0.146 120.082 119.950 -0.024 0.000 2.573 33 F HA 0.259 4.787 4.527 0.003 0.000 0.316 33 F C -0.958 174.837 175.800 -0.008 0.000 1.148 33 F CA -0.419 57.572 58.000 -0.014 0.000 0.940 33 F CB 2.043 41.033 39.000 -0.016 0.000 1.214 33 F HN 0.410 nan 8.300 nan 0.000 0.448 34 S N 4.666 119.942 115.700 -0.707 0.000 2.502 34 S HA 0.341 4.812 4.470 0.002 0.000 0.304 34 S C 0.364 174.584 174.600 -0.634 0.000 1.097 34 S CA -0.730 57.202 58.200 -0.447 0.000 1.045 34 S CB 1.059 64.108 63.200 -0.253 0.000 1.019 34 S HN 0.810 nan 8.310 nan 0.000 0.481 35 N N 2.795 121.350 118.700 -0.242 0.000 2.188 35 N HA -0.061 4.680 4.740 0.002 0.000 0.184 35 N C -0.018 175.463 175.510 -0.048 0.000 1.018 35 N CA 0.783 53.787 53.050 -0.077 0.000 0.858 35 N CB -0.162 38.381 38.487 0.093 0.000 0.989 35 N HN 0.740 nan 8.380 nan 0.000 0.426 36 Q N 0.829 120.596 119.800 -0.055 0.000 2.257 36 Q HA -0.036 4.305 4.340 0.002 0.000 0.273 36 Q C -0.493 175.504 176.000 -0.006 0.000 1.153 36 Q CA 0.072 55.866 55.803 -0.016 0.000 0.922 36 Q CB -0.519 28.193 28.738 -0.043 0.000 1.242 36 Q HN 0.313 nan 8.270 nan 0.000 0.409 37 Y N 3.399 123.667 120.300 -0.053 0.000 2.496 37 Y HA 0.093 4.645 4.550 0.003 0.000 0.334 37 Y C -0.473 175.405 175.900 -0.036 0.000 1.080 37 Y CA -0.041 58.033 58.100 -0.042 0.000 1.355 37 Y CB 0.574 39.032 38.460 -0.002 0.000 1.193 37 Y HN 0.402 nan 8.280 nan 0.000 0.523 38 K N 4.904 124.961 120.400 -0.571 0.000 2.221 38 K HA 0.697 5.018 4.320 0.002 0.000 0.243 38 K C -1.143 174.949 176.600 -0.847 0.000 0.968 38 K CA -1.159 54.731 56.287 -0.661 0.000 0.846 38 K CB 1.887 34.183 32.500 -0.340 0.000 1.141 38 K HN 0.710 nan 8.250 nan 0.000 0.434 39 A N 1.938 124.366 122.820 -0.653 0.000 2.341 39 A HA 0.236 4.557 4.320 0.002 0.000 0.326 39 A C -0.183 177.167 177.584 -0.390 0.000 1.402 39 A CA -0.495 51.313 52.037 -0.380 0.000 0.957 39 A CB -0.224 18.727 19.000 -0.082 0.000 1.151 39 A HN 0.645 nan 8.150 nan 0.000 0.533 40 T N 3.062 117.491 114.554 -0.209 0.000 2.777 40 T HA 0.071 4.422 4.350 0.002 0.000 0.273 40 T C 0.342 174.864 174.700 -0.297 0.000 1.016 40 T CA 1.150 63.138 62.100 -0.186 0.000 1.156 40 T CB -0.668 68.181 68.868 -0.031 0.000 1.019 40 T HN 0.396 nan 8.240 nan 0.000 0.503 41 I N 1.808 122.168 120.570 -0.350 0.000 2.577 41 I HA 0.500 4.671 4.170 0.002 0.000 0.305 41 I C 1.325 177.432 176.117 -0.017 0.000 0.986 41 I CA -0.693 60.462 61.300 -0.242 0.000 1.189 41 I CB 0.716 38.530 38.000 -0.310 0.000 1.355 41 I HN 0.767 nan 8.210 nan 0.000 0.476 42 G N 3.721 112.588 108.800 0.111 0.000 2.945 42 G HA2 0.045 4.006 3.960 0.002 0.000 0.304 42 G HA3 0.045 4.006 3.960 0.002 0.000 0.304 42 G C 0.473 175.404 174.900 0.052 0.000 0.260 42 G CA -0.006 45.169 45.100 0.126 0.000 1.210 42 G HN 1.106 nan 8.290 nan 0.000 0.218 43 A N 2.413 125.231 122.820 -0.003 0.000 2.615 43 A HA 0.319 4.640 4.320 0.002 0.000 0.240 43 A C 0.609 178.259 177.584 0.110 0.000 1.003 43 A CA 1.113 53.107 52.037 -0.072 0.000 0.778 43 A CB 0.208 18.813 19.000 -0.659 0.000 0.907 43 A HN 0.852 nan 8.150 nan 0.000 0.507 44 D N 0.725 121.150 120.400 0.041 0.000 2.819 44 D HA 0.621 5.262 4.640 0.002 0.000 0.232 44 D C -0.696 175.370 176.300 -0.391 0.000 1.160 44 D CA -0.242 53.638 54.000 -0.200 0.000 0.858 44 D CB 1.341 41.984 40.800 -0.262 0.000 1.610 44 D HN 0.354 nan 8.370 nan 0.000 0.481 45 F N 0.586 120.058 119.950 -0.797 0.000 2.450 45 F HA 0.749 5.277 4.527 0.002 0.000 0.328 45 F C -0.909 174.607 175.800 -0.472 0.000 1.068 45 F CA -0.893 56.592 58.000 -0.857 0.000 1.007 45 F CB 0.790 38.841 39.000 -1.581 0.000 1.251 45 F HN 0.069 nan 8.300 nan 0.000 0.492 46 L N 1.157 122.302 121.223 -0.130 0.000 2.370 46 L HA 0.564 4.905 4.340 0.002 0.000 0.266 46 L C -0.404 176.461 176.870 -0.007 0.000 1.002 46 L CA -0.987 53.793 54.840 -0.100 0.000 0.818 46 L CB 2.777 44.754 42.059 -0.138 0.000 1.325 46 L HN 0.952 nan 8.230 nan 0.000 0.418 47 T N -0.853 113.696 114.554 -0.008 0.000 2.829 47 T HA 0.499 4.850 4.350 0.002 0.000 0.282 47 T C -0.593 174.057 174.700 -0.084 0.000 0.990 47 T CA -0.796 61.291 62.100 -0.022 0.000 1.028 47 T CB 1.953 70.823 68.868 0.004 0.000 0.951 47 T HN 0.525 nan 8.240 nan 0.000 0.460 48 K N 1.946 122.293 120.400 -0.088 0.000 2.397 48 K HA 0.350 4.671 4.320 0.002 0.000 0.253 48 K C -0.710 175.847 176.600 -0.071 0.000 0.932 48 K CA -0.539 55.666 56.287 -0.137 0.000 0.795 48 K CB 1.675 34.012 32.500 -0.271 0.000 1.159 48 K HN 0.720 nan 8.250 nan 0.000 0.424 49 E N 2.258 122.413 120.200 -0.075 0.000 2.227 49 E HA 0.316 4.667 4.350 0.002 0.000 0.282 49 E C -1.281 175.299 176.600 -0.033 0.000 1.015 49 E CA -0.650 55.727 56.400 -0.039 0.000 0.823 49 E CB 2.087 31.764 29.700 -0.038 0.000 1.081 49 E HN 0.210 nan 8.360 nan 0.000 0.396 50 V N 3.482 123.399 119.914 0.004 0.000 3.114 50 V HA 0.398 4.519 4.120 0.002 0.000 0.308 50 V C -1.419 174.693 176.094 0.029 0.000 1.168 50 V CA -0.880 61.436 62.300 0.028 0.000 1.015 50 V CB 2.303 34.178 31.823 0.088 0.000 1.050 50 V HN 0.648 nan 8.190 nan 0.000 0.433 51 M N 5.266 124.884 119.600 0.031 0.000 2.101 51 M HA 0.661 5.142 4.480 0.002 0.000 0.340 51 M C -1.630 174.689 176.300 0.032 0.000 1.057 51 M CA -0.025 55.290 55.300 0.025 0.000 0.984 51 M CB 1.104 33.713 32.600 0.016 0.000 1.560 51 M HN 0.306 nan 8.290 nan 0.000 0.435 52 V N 5.113 125.044 119.914 0.030 0.000 2.407 52 V HA 0.312 4.433 4.120 0.002 0.000 0.291 52 V C -0.608 175.500 176.094 0.023 0.000 1.018 52 V CA -0.749 61.569 62.300 0.030 0.000 0.842 52 V CB 1.291 33.134 31.823 0.033 0.000 0.996 52 V HN 0.963 nan 8.190 nan 0.000 0.426 53 D N 4.729 125.141 120.400 0.021 0.000 2.980 53 D HA -0.178 4.463 4.640 0.002 0.000 0.218 53 D C 0.297 176.606 176.300 0.015 0.000 1.225 53 D CA 1.089 55.100 54.000 0.018 0.000 0.804 53 D CB -0.491 40.319 40.800 0.018 0.000 0.906 53 D HN 0.888 nan 8.370 nan 0.000 0.396 54 D N -0.913 119.495 120.400 0.014 0.000 3.077 54 D HA -0.230 4.411 4.640 0.002 0.000 0.212 54 D C -0.047 176.259 176.300 0.010 0.000 1.125 54 D CA 0.990 54.997 54.000 0.011 0.000 0.970 54 D CB -0.569 40.237 40.800 0.010 0.000 1.110 54 D HN 0.574 nan 8.370 nan 0.000 0.419 55 R N 0.066 120.573 120.500 0.012 0.000 2.500 55 R HA 0.404 4.745 4.340 0.002 0.000 0.299 55 R C -0.665 175.644 176.300 0.014 0.000 1.038 55 R CA -0.980 55.127 56.100 0.012 0.000 0.903 55 R CB 1.756 32.064 30.300 0.013 0.000 1.177 55 R HN 0.003 nan 8.270 nan 0.000 0.455 56 L N 3.931 125.160 121.223 0.010 0.000 2.410 56 L HA 0.250 4.591 4.340 0.002 0.000 0.273 56 L C -0.882 175.995 176.870 0.012 0.000 1.144 56 L CA 0.311 55.157 54.840 0.010 0.000 0.863 56 L CB 1.059 43.121 42.059 0.004 0.000 1.140 56 L HN 0.286 nan 8.230 nan 0.000 0.463 57 V N 4.429 124.353 119.914 0.017 0.000 2.588 57 V HA 0.404 4.525 4.120 0.002 0.000 0.304 57 V C -0.014 176.092 176.094 0.019 0.000 1.042 57 V CA -0.570 61.743 62.300 0.022 0.000 0.877 57 V CB 2.140 33.983 31.823 0.034 0.000 0.996 57 V HN 0.844 nan 8.190 nan 0.000 0.425 58 T N 6.627 121.189 114.554 0.013 0.000 2.743 58 T HA 0.459 4.810 4.350 0.002 0.000 0.293 58 T C -0.146 174.565 174.700 0.018 0.000 0.945 58 T CA -0.031 62.073 62.100 0.005 0.000 1.030 58 T CB 0.461 69.325 68.868 -0.006 0.000 0.912 58 T HN 0.463 nan 8.240 nan 0.000 0.483 59 M N 3.343 122.959 119.600 0.027 0.000 2.129 59 M HA 0.273 4.753 4.480 0.002 0.000 0.348 59 M C -0.004 176.309 176.300 0.020 0.000 1.116 59 M CA -0.529 54.804 55.300 0.055 0.000 1.022 59 M CB 1.419 34.087 32.600 0.113 0.000 1.599 59 M HN 0.530 nan 8.290 nan 0.000 0.449 60 Q N 4.911 124.717 119.800 0.009 0.000 2.390 60 Q HA 0.441 4.782 4.340 0.002 0.000 0.249 60 Q C -1.364 174.635 176.000 -0.001 0.000 0.996 60 Q CA -0.322 55.432 55.803 -0.082 0.000 0.899 60 Q CB 0.595 29.219 28.738 -0.190 0.000 1.216 60 Q HN 0.658 nan 8.270 nan 0.000 0.465 61 I N 3.769 124.331 120.570 -0.013 0.000 2.304 61 I HA 0.236 4.407 4.170 0.002 0.000 0.291 61 I C -0.775 175.347 176.117 0.009 0.000 1.018 61 I CA -0.532 60.815 61.300 0.079 0.000 1.260 61 I CB 0.584 38.637 38.000 0.088 0.000 1.390 61 I HN 0.520 nan 8.210 nan 0.000 0.475 62 W N 5.376 126.743 121.300 0.111 0.000 2.335 62 W HA 0.315 4.975 4.660 -0.000 0.000 0.307 62 W C 0.005 176.532 176.519 0.013 0.000 1.117 62 W CA -0.196 57.182 57.345 0.054 0.000 1.228 62 W CB 0.955 30.421 29.460 0.010 0.000 1.240 62 W HN 0.365 nan 8.180 nan 0.000 0.468 63 D N 2.450 122.953 120.400 0.171 0.000 2.217 63 D HA 0.462 5.103 4.640 0.002 0.000 0.243 63 D C -0.184 176.167 176.300 0.084 0.000 1.054 63 D CA -0.167 53.895 54.000 0.103 0.000 0.838 63 D CB 1.254 42.078 40.800 0.039 0.000 1.162 63 D HN 0.268 nan 8.370 nan 0.000 0.472 64 T N -0.010 114.596 114.554 0.087 0.000 2.930 64 T HA 0.813 5.164 4.350 0.002 0.000 0.290 64 T C -0.239 174.529 174.700 0.112 0.000 1.052 64 T CA -1.056 61.112 62.100 0.112 0.000 1.017 64 T CB 1.469 70.441 68.868 0.173 0.000 1.137 64 T HN 0.393 nan 8.240 nan 0.000 0.511 65 A N 0.397 123.319 122.820 0.169 0.000 2.309 65 A HA 0.699 5.020 4.320 0.002 0.000 0.298 65 A C 1.399 179.129 177.584 0.244 0.000 1.165 65 A CA -0.233 51.928 52.037 0.207 0.000 0.821 65 A CB 0.284 19.453 19.000 0.282 0.000 1.102 65 A HN 1.156 nan 8.150 nan 0.000 0.500 66 G N 0.850 109.789 108.800 0.231 0.000 2.404 66 G HA2 -0.033 3.928 3.960 0.002 0.000 0.214 66 G HA3 -0.033 3.928 3.960 0.002 0.000 0.214 66 G C 0.715 175.815 174.900 0.333 0.000 1.189 66 G CA 0.362 45.635 45.100 0.287 0.000 0.789 66 G HN 0.815 nan 8.290 nan 0.000 0.533 67 Q N 0.096 120.072 119.800 0.293 0.000 2.369 67 Q HA 0.060 4.401 4.340 0.002 0.000 0.295 67 Q C 0.998 177.119 176.000 0.200 0.000 1.075 67 Q CA 0.078 56.022 55.803 0.235 0.000 0.941 67 Q CB 0.935 29.820 28.738 0.245 0.000 1.260 67 Q HN 0.431 nan 8.270 nan 0.000 0.417 68 E N 2.464 122.737 120.200 0.120 0.000 2.299 68 E HA -0.133 4.218 4.350 0.002 0.000 0.193 68 E C 1.291 177.911 176.600 0.033 0.000 0.998 68 E CA 0.389 56.845 56.400 0.094 0.000 0.851 68 E CB 0.359 30.093 29.700 0.058 0.000 0.795 68 E HN 0.490 nan 8.360 nan 0.000 0.492 69 R N -0.042 120.415 120.500 -0.072 0.000 2.088 69 R HA -0.108 4.233 4.340 0.002 0.000 0.232 69 R C 0.931 177.114 176.300 -0.195 0.000 1.136 69 R CA 1.075 57.033 56.100 -0.236 0.000 0.926 69 R CB -0.741 29.248 30.300 -0.519 0.000 0.837 69 R HN 0.033 nan 8.270 nan 0.000 0.429 70 F N 1.860 121.868 119.950 0.098 0.000 2.679 70 F HA 0.154 4.681 4.527 0.000 0.000 0.351 70 F C 0.375 176.256 175.800 0.135 0.000 1.279 70 F CA 0.051 58.112 58.000 0.101 0.000 1.227 70 F CB 0.120 39.172 39.000 0.087 0.000 1.623 70 F HN 0.198 nan 8.300 nan 0.000 0.666 71 Q N 2.722 122.678 119.800 0.260 0.000 4.206 71 Q HA 0.131 4.471 4.340 0.002 0.000 0.121 71 Q C -1.311 174.799 176.000 0.182 0.000 0.844 71 Q CA -0.235 55.715 55.803 0.244 0.000 0.903 71 Q CB 0.379 29.265 28.738 0.246 0.000 1.510 71 Q HN 0.512 nan 8.270 nan 0.000 0.505 72 S N 1.026 116.834 115.700 0.180 0.000 2.581 72 S HA 0.604 5.075 4.470 0.002 0.000 0.306 72 S C -1.346 173.334 174.600 0.133 0.000 1.080 72 S CA -0.621 57.659 58.200 0.133 0.000 0.925 72 S CB 1.426 64.681 63.200 0.092 0.000 1.128 72 S HN 0.551 nan 8.310 nan 0.000 0.451 73 L N 3.256 124.551 121.223 0.120 0.000 2.310 73 L HA 0.558 4.899 4.340 0.002 0.000 0.266 73 L C 0.146 177.066 176.870 0.084 0.000 1.432 73 L CA 0.561 55.467 54.840 0.110 0.000 0.696 73 L CB 0.423 42.531 42.059 0.082 0.000 0.898 73 L HN 1.085 nan 8.230 nan 0.000 0.534 74 G N 0.819 109.681 108.800 0.104 0.000 4.331 74 G HA2 0.371 4.332 3.960 0.002 0.000 0.299 74 G HA3 0.371 4.332 3.960 0.002 0.000 0.299 74 G C 0.209 175.164 174.900 0.092 0.000 1.158 74 G CA 0.282 45.429 45.100 0.077 0.000 0.916 74 G HN 0.399 nan 8.290 nan 0.000 0.553 75 V N -1.304 118.673 119.914 0.104 0.000 2.399 75 V HA 0.497 4.618 4.120 0.002 0.000 0.245 75 V C 0.793 176.822 176.094 -0.109 0.000 1.089 75 V CA 0.341 62.670 62.300 0.050 0.000 1.196 75 V CB -0.171 31.734 31.823 0.137 0.000 1.221 75 V HN 0.380 nan 8.190 nan 0.000 0.482 76 A N 4.295 127.063 122.820 -0.087 0.000 2.631 76 A HA 0.562 4.883 4.320 0.002 0.000 0.294 76 A C 0.834 178.363 177.584 -0.093 0.000 1.156 76 A CA -0.062 51.921 52.037 -0.090 0.000 0.963 76 A CB -0.232 18.749 19.000 -0.032 0.000 1.202 76 A HN 1.022 nan 8.150 nan 0.000 0.523 77 F N -3.118 116.762 119.950 -0.116 0.000 2.512 77 F HA 0.107 4.635 4.527 0.002 0.000 0.296 77 F C 1.487 177.108 175.800 -0.298 0.000 1.110 77 F CA 0.127 57.897 58.000 -0.384 0.000 1.446 77 F CB -0.802 37.667 39.000 -0.885 0.000 1.092 77 F HN 0.201 nan 8.300 nan 0.000 0.554 78 Y N 1.599 121.525 120.300 -0.623 0.000 2.219 78 Y HA -0.178 4.373 4.550 0.001 0.000 0.283 78 Y C 1.321 177.114 175.900 -0.178 0.000 1.191 78 Y CA 1.121 59.038 58.100 -0.304 0.000 1.199 78 Y CB -0.414 37.834 38.460 -0.353 0.000 0.972 78 Y HN -0.032 nan 8.280 nan 0.000 0.527 79 R N -0.091 120.394 120.500 -0.025 0.000 2.357 79 R HA 0.297 4.638 4.340 0.002 0.000 0.296 79 R C 1.234 177.539 176.300 0.007 0.000 1.052 79 R CA 0.564 56.642 56.100 -0.037 0.000 0.988 79 R CB 0.740 31.010 30.300 -0.051 0.000 1.025 79 R HN 0.421 nan 8.270 nan 0.000 0.469 80 G N 1.162 109.979 108.800 0.028 0.000 2.205 80 G HA2 -0.347 3.614 3.960 0.002 0.000 0.261 80 G HA3 -0.347 3.614 3.960 0.002 0.000 0.261 80 G C 0.348 175.325 174.900 0.128 0.000 0.980 80 G CA 0.160 45.302 45.100 0.069 0.000 0.632 80 G HN 0.875 nan 8.290 nan 0.000 0.533 81 A N 0.211 123.131 122.820 0.166 0.000 2.498 81 A HA 0.501 4.822 4.320 0.002 0.000 0.239 81 A C 1.072 178.896 177.584 0.400 0.000 1.068 81 A CA 1.052 53.252 52.037 0.272 0.000 0.766 81 A CB 0.276 19.472 19.000 0.327 0.000 1.003 81 A HN 0.243 nan 8.150 nan 0.000 0.497 82 D N -0.317 120.262 120.400 0.297 0.000 2.392 82 D HA 0.172 4.813 4.640 0.002 0.000 0.206 82 D C -0.071 176.187 176.300 -0.070 0.000 1.046 82 D CA 0.606 54.680 54.000 0.123 0.000 0.865 82 D CB 0.461 41.294 40.800 0.055 0.000 0.969 82 D HN 0.468 nan 8.370 nan 0.000 0.509 83 C N 0.263 119.650 119.300 0.145 0.000 3.171 83 C HA 0.549 5.010 4.460 0.002 0.000 0.336 83 C C -1.400 173.704 174.990 0.189 0.000 1.198 83 C CA -0.930 58.106 59.018 0.030 0.000 1.319 83 C CB 0.859 28.583 27.740 -0.028 0.000 1.682 83 C HN 0.321 nan 8.230 nan 0.000 0.497 84 C N 5.338 124.670 119.300 0.054 0.000 2.319 84 C HA 0.795 5.256 4.460 0.002 0.000 0.323 84 C C -0.561 174.412 174.990 -0.028 0.000 1.277 84 C CA -0.173 58.721 59.018 -0.208 0.000 1.517 84 C CB 0.065 27.205 27.740 -1.000 0.000 2.206 84 C HN 0.764 nan 8.230 nan 0.000 0.486 85 V N 8.220 128.140 119.914 0.010 0.000 2.328 85 V HA 0.358 4.478 4.120 0.002 0.000 0.278 85 V C 0.004 176.134 176.094 0.061 0.000 1.021 85 V CA -0.188 62.138 62.300 0.043 0.000 0.838 85 V CB 1.041 32.843 31.823 -0.034 0.000 0.999 85 V HN 0.736 nan 8.190 nan 0.000 0.447 86 L N 6.079 127.390 121.223 0.146 0.000 2.275 86 L HA 0.630 4.971 4.340 0.002 0.000 0.288 86 L C -0.368 176.577 176.870 0.125 0.000 1.046 86 L CA -0.495 54.416 54.840 0.119 0.000 0.805 86 L CB 1.538 43.725 42.059 0.212 0.000 1.193 86 L HN 0.364 nan 8.230 nan 0.000 0.426 87 V N 3.047 122.989 119.914 0.047 0.000 2.715 87 V HA 0.603 4.724 4.120 0.002 0.000 0.310 87 V C -0.489 175.719 176.094 0.191 0.000 1.054 87 V CA -0.752 61.599 62.300 0.086 0.000 0.928 87 V CB 1.710 33.536 31.823 0.004 0.000 1.007 87 V HN 0.608 nan 8.190 nan 0.000 0.437 88 F N -0.222 119.771 119.950 0.072 0.000 2.631 88 F HA 0.676 5.204 4.527 0.001 0.000 0.308 88 F C -0.864 175.008 175.800 0.120 0.000 1.097 88 F CA -0.986 57.075 58.000 0.102 0.000 0.952 88 F CB 1.600 40.693 39.000 0.156 0.000 1.307 88 F HN 0.449 nan 8.300 nan 0.000 0.450 89 D N 2.226 122.739 120.400 0.189 0.000 2.348 89 D HA 0.166 4.807 4.640 0.002 0.000 0.253 89 D C 1.203 177.632 176.300 0.215 0.000 1.161 89 D CA 0.019 54.084 54.000 0.107 0.000 0.876 89 D CB 2.088 42.971 40.800 0.137 0.000 1.160 89 D HN 0.655 nan 8.370 nan 0.000 0.459 90 V N 1.782 121.738 119.914 0.070 0.000 3.380 90 V HA -0.054 4.066 4.120 0.002 0.000 0.268 90 V C 1.665 177.853 176.094 0.157 0.000 1.168 90 V CA 1.549 63.961 62.300 0.186 0.000 1.156 90 V CB -0.936 30.948 31.823 0.100 0.000 0.785 90 V HN 0.650 nan 8.190 nan 0.000 0.487 91 T N -2.404 112.226 114.554 0.127 0.000 3.081 91 T HA 0.539 4.890 4.350 0.002 0.000 0.250 91 T C 0.736 175.472 174.700 0.060 0.000 1.100 91 T CA 0.577 62.717 62.100 0.066 0.000 1.038 91 T CB 0.114 68.980 68.868 -0.002 0.000 0.962 91 T HN 0.957 nan 8.240 nan 0.000 0.516 92 A N 2.248 125.136 122.820 0.114 0.000 2.323 92 A HA 0.702 5.023 4.320 0.002 0.000 0.305 92 A C -2.147 175.530 177.584 0.155 0.000 1.275 92 A CA -1.703 50.400 52.037 0.109 0.000 0.804 92 A CB 1.533 20.593 19.000 0.101 0.000 1.152 92 A HN 0.054 nan 8.150 nan 0.000 0.487 93 P HA -0.108 nan 4.420 nan 0.000 0.220 93 P C 0.814 178.191 177.300 0.128 0.000 1.148 93 P CA 1.153 64.310 63.100 0.095 0.000 0.803 93 P CB 0.218 31.940 31.700 0.035 0.000 0.782 94 N N -0.965 117.795 118.700 0.100 0.000 2.223 94 N HA -0.126 4.614 4.740 0.002 0.000 0.185 94 N C 1.599 177.173 175.510 0.107 0.000 1.016 94 N CA 1.948 55.048 53.050 0.083 0.000 0.863 94 N CB -1.544 36.983 38.487 0.067 0.000 0.983 94 N HN 0.293 nan 8.380 nan 0.000 0.429 95 T N -2.720 111.933 114.554 0.165 0.000 3.023 95 T HA -0.025 4.326 4.350 0.002 0.000 0.266 95 T C 1.630 176.444 174.700 0.190 0.000 1.093 95 T CA 0.226 62.455 62.100 0.216 0.000 1.129 95 T CB -0.483 68.539 68.868 0.256 0.000 0.899 95 T HN 0.235 nan 8.240 nan 0.000 0.491 96 F N 1.677 121.581 119.950 -0.077 0.000 2.335 96 F HA 0.369 4.897 4.527 0.002 0.000 0.296 96 F C 2.142 177.699 175.800 -0.405 0.000 1.091 96 F CA 0.471 58.194 58.000 -0.462 0.000 1.399 96 F CB 0.019 38.621 39.000 -0.662 0.000 1.067 96 F HN -0.043 nan 8.300 nan 0.000 0.520 97 K N -0.200 120.106 120.400 -0.157 0.000 2.365 97 K HA -0.063 4.258 4.320 0.002 0.000 0.199 97 K C 1.614 178.059 176.600 -0.258 0.000 1.045 97 K CA 1.482 57.637 56.287 -0.221 0.000 0.962 97 K CB -0.224 32.252 32.500 -0.040 0.000 0.759 97 K HN 0.370 nan 8.250 nan 0.000 0.469 98 T N -0.523 113.932 114.554 -0.165 0.000 3.088 98 T HA 0.079 4.430 4.350 0.002 0.000 0.259 98 T C 1.747 176.396 174.700 -0.085 0.000 1.122 98 T CA 0.155 62.202 62.100 -0.088 0.000 1.095 98 T CB -0.048 68.894 68.868 0.124 0.000 0.930 98 T HN 0.065 nan 8.240 nan 0.000 0.508 99 L N 1.105 122.160 121.223 -0.280 0.000 2.083 99 L HA -0.113 4.228 4.340 0.002 0.000 0.209 99 L C 2.680 179.485 176.870 -0.109 0.000 1.083 99 L CA 1.430 56.089 54.840 -0.302 0.000 0.752 99 L CB -0.547 40.895 42.059 -1.029 0.000 0.899 99 L HN 0.277 nan 8.230 nan 0.000 0.433 100 D N -0.440 119.891 120.400 -0.114 0.000 2.097 100 D HA -0.151 4.490 4.640 0.002 0.000 0.195 100 D C 2.269 178.575 176.300 0.010 0.000 0.989 100 D CA 1.584 55.636 54.000 0.087 0.000 0.827 100 D CB 0.207 41.057 40.800 0.083 0.000 0.966 100 D HN 0.233 nan 8.370 nan 0.000 0.456 101 S N -0.038 115.604 115.700 -0.097 0.000 2.370 101 S HA -0.181 4.289 4.470 0.002 0.000 0.226 101 S C 1.718 176.211 174.600 -0.178 0.000 1.033 101 S CA 0.928 59.008 58.200 -0.201 0.000 1.011 101 S CB -0.456 62.526 63.200 -0.364 0.000 0.852 101 S HN 0.438 nan 8.310 nan 0.000 0.457 102 W N 1.433 122.743 121.300 0.016 0.000 2.436 102 W HA 0.112 4.773 4.660 0.001 0.000 0.284 102 W C 2.755 179.344 176.519 0.117 0.000 1.225 102 W CA 0.218 57.608 57.345 0.075 0.000 1.271 102 W CB -0.077 29.419 29.460 0.060 0.000 1.114 102 W HN 0.167 nan 8.180 nan 0.000 0.559 103 R N 0.662 121.318 120.500 0.260 0.000 2.057 103 R HA -0.136 4.205 4.340 0.002 0.000 0.229 103 R C 1.770 178.182 176.300 0.187 0.000 1.136 103 R CA 1.871 58.047 56.100 0.127 0.000 0.952 103 R CB -0.580 29.675 30.300 -0.075 0.000 0.848 103 R HN 0.037 nan 8.270 nan 0.000 0.430 104 D N 0.880 121.339 120.400 0.098 0.000 2.137 104 D HA -0.224 4.417 4.640 0.002 0.000 0.189 104 D C 0.530 176.876 176.300 0.076 0.000 0.998 104 D CA 1.243 55.279 54.000 0.059 0.000 0.839 104 D CB -0.403 40.397 40.800 -0.000 0.000 0.962 104 D HN 0.332 nan 8.370 nan 0.000 0.446 105 E N -0.930 119.310 120.200 0.067 0.000 2.384 105 E HA 0.181 4.532 4.350 0.002 0.000 0.266 105 E C 0.214 176.962 176.600 0.248 0.000 1.012 105 E CA -0.038 56.392 56.400 0.049 0.000 0.901 105 E CB 0.428 30.130 29.700 0.004 0.000 0.967 105 E HN 0.150 nan 8.360 nan 0.000 0.435 106 F N 2.324 122.206 119.950 -0.113 0.000 2.468 106 F HA -0.343 4.185 4.527 0.001 0.000 0.755 106 F C 0.260 176.021 175.800 -0.065 0.000 0.486 106 F CA 1.008 58.996 58.000 -0.020 0.000 0.951 106 F CB -1.368 37.805 39.000 0.288 0.000 1.753 106 F HN 0.466 nan 8.300 nan 0.000 0.279 107 L N 1.831 123.058 121.223 0.008 0.000 2.129 107 L HA -0.239 4.102 4.340 0.002 0.000 0.212 107 L C 2.279 179.028 176.870 -0.201 0.000 1.087 107 L CA 1.591 56.347 54.840 -0.139 0.000 0.757 107 L CB -0.656 41.473 42.059 0.115 0.000 0.896 107 L HN 0.434 nan 8.230 nan 0.000 0.434 108 I N -0.471 120.010 120.570 -0.148 0.000 2.163 108 I HA -0.224 3.947 4.170 0.002 0.000 0.240 108 I C 2.639 178.603 176.117 -0.255 0.000 1.081 108 I CA 1.491 62.691 61.300 -0.167 0.000 1.353 108 I CB -0.926 36.995 38.000 -0.132 0.000 1.054 108 I HN 0.404 nan 8.210 nan 0.000 0.407 109 Q N 0.456 120.030 119.800 -0.376 0.000 2.089 109 Q HA 0.051 4.392 4.340 0.002 0.000 0.195 109 Q C 2.333 178.087 176.000 -0.410 0.000 0.963 109 Q CA 1.500 57.026 55.803 -0.462 0.000 0.834 109 Q CB -0.515 27.708 28.738 -0.859 0.000 0.906 109 Q HN 0.457 nan 8.270 nan 0.000 0.452 110 A N 1.574 124.050 122.820 -0.574 0.000 2.015 110 A HA -0.073 4.248 4.320 0.002 0.000 0.219 110 A C 1.271 178.623 177.584 -0.387 0.000 1.163 110 A CA 1.074 52.772 52.037 -0.566 0.000 0.646 110 A CB -0.446 17.861 19.000 -1.155 0.000 0.806 110 A HN 0.406 nan 8.150 nan 0.000 0.448 111 S N -0.186 115.302 115.700 -0.354 0.000 3.247 111 S HA -0.101 4.370 4.470 0.002 0.000 0.341 111 S C -2.090 172.418 174.600 -0.153 0.000 0.924 111 S CA 0.372 58.447 58.200 -0.209 0.000 1.323 111 S CB -1.205 61.903 63.200 -0.153 0.000 0.918 111 S HN 0.507 nan 8.310 nan 0.000 0.523 112 P HA 0.400 nan 4.420 nan 0.000 0.287 112 P C -0.091 177.226 177.300 0.029 0.000 1.270 112 P CA -0.915 62.165 63.100 -0.033 0.000 0.844 112 P CB 0.632 32.343 31.700 0.018 0.000 1.068 113 R N 1.696 122.228 120.500 0.054 0.000 2.480 113 R HA -0.019 4.321 4.340 0.002 0.000 0.303 113 R C -0.198 176.148 176.300 0.076 0.000 0.985 113 R CA 0.583 56.713 56.100 0.049 0.000 1.051 113 R CB -0.725 29.601 30.300 0.044 0.000 0.935 113 R HN 0.581 nan 8.270 nan 0.000 0.410 114 D N 4.217 124.652 120.400 0.058 0.000 3.205 114 D HA -0.103 4.538 4.640 0.002 0.000 0.227 114 D C -1.918 174.455 176.300 0.121 0.000 1.171 114 D CA -0.068 53.974 54.000 0.071 0.000 0.929 114 D CB 0.278 41.115 40.800 0.062 0.000 0.900 114 D HN 0.397 nan 8.370 nan 0.000 0.404 115 P HA -0.149 nan 4.420 nan 0.000 0.219 115 P C 1.157 178.590 177.300 0.222 0.000 1.146 115 P CA 0.786 63.984 63.100 0.164 0.000 0.808 115 P CB 0.232 31.985 31.700 0.087 0.000 0.779 116 E N -1.001 119.284 120.200 0.140 0.000 2.268 116 E HA -0.092 4.258 4.350 0.002 0.000 0.195 116 E C 1.081 177.762 176.600 0.136 0.000 0.995 116 E CA 0.876 57.344 56.400 0.113 0.000 0.836 116 E CB -0.652 29.078 29.700 0.050 0.000 0.763 116 E HN 0.290 nan 8.360 nan 0.000 0.491 117 N N -0.375 118.416 118.700 0.153 0.000 2.205 117 N HA 0.036 4.777 4.740 0.002 0.000 0.201 117 N C -0.330 175.283 175.510 0.170 0.000 1.128 117 N CA -0.231 52.897 53.050 0.131 0.000 0.867 117 N CB 0.004 38.532 38.487 0.068 0.000 0.996 117 N HN 0.018 nan 8.380 nan 0.000 0.503 118 F N 3.621 123.653 119.950 0.136 0.000 2.623 118 F HA 0.081 4.608 4.527 0.001 0.000 0.383 118 F C -1.675 174.180 175.800 0.092 0.000 1.077 118 F CA -1.527 56.535 58.000 0.104 0.000 1.268 118 F CB 0.567 39.647 39.000 0.133 0.000 1.053 118 F HN 0.034 nan 8.300 nan 0.000 0.571 119 P HA 0.092 nan 4.420 nan 0.000 0.275 119 P C -1.086 176.162 177.300 -0.086 0.000 1.276 119 P CA 0.381 63.368 63.100 -0.188 0.000 0.782 119 P CB -0.029 31.493 31.700 -0.297 0.000 0.851 120 F N 2.426 122.490 119.950 0.190 0.000 2.432 120 F HA 0.467 4.995 4.527 0.002 0.000 0.329 120 F C 0.611 176.496 175.800 0.142 0.000 1.076 120 F CA -0.589 57.530 58.000 0.198 0.000 1.018 120 F CB 1.724 40.850 39.000 0.211 0.000 1.201 120 F HN 0.038 nan 8.300 nan 0.000 0.489 121 V N 2.712 122.823 119.914 0.328 0.000 2.709 121 V HA 0.476 4.597 4.120 0.002 0.000 0.308 121 V C -0.949 175.324 176.094 0.299 0.000 1.062 121 V CA -0.896 61.565 62.300 0.269 0.000 0.901 121 V CB 2.105 34.023 31.823 0.157 0.000 1.003 121 V HN 0.443 nan 8.190 nan 0.000 0.425 122 V N 5.595 125.726 119.914 0.362 0.000 2.398 122 V HA 0.502 4.623 4.120 0.002 0.000 0.286 122 V C -0.322 175.982 176.094 0.351 0.000 1.026 122 V CA -0.459 62.102 62.300 0.435 0.000 0.868 122 V CB 1.635 33.846 31.823 0.646 0.000 0.982 122 V HN 0.614 nan 8.190 nan 0.000 0.443 123 L N 4.390 125.747 121.223 0.223 0.000 2.287 123 L HA 0.635 4.976 4.340 0.002 0.000 0.287 123 L C 0.767 177.552 176.870 -0.142 0.000 1.022 123 L CA -0.428 54.425 54.840 0.021 0.000 0.814 123 L CB 1.651 43.672 42.059 -0.063 0.000 1.217 123 L HN 0.757 nan 8.230 nan 0.000 0.420 124 G N 2.910 111.518 108.800 -0.320 0.000 2.571 124 G HA2 0.149 4.110 3.960 0.002 0.000 0.327 124 G HA3 0.149 4.110 3.960 0.002 0.000 0.327 124 G C -0.524 174.084 174.900 -0.486 0.000 1.008 124 G CA -0.336 44.318 45.100 -0.743 0.000 1.136 124 G HN 0.665 nan 8.290 nan 0.000 0.444 125 N N 1.799 120.202 118.700 -0.494 0.000 2.466 125 N HA 0.295 5.036 4.740 0.002 0.000 0.294 125 N C -0.182 175.259 175.510 -0.115 0.000 1.129 125 N CA -0.517 52.402 53.050 -0.217 0.000 0.931 125 N CB 0.662 39.070 38.487 -0.132 0.000 1.193 125 N HN 0.437 nan 8.380 nan 0.000 0.500 126 K N 1.736 122.098 120.400 -0.063 0.000 3.239 126 K HA -0.085 4.236 4.320 0.002 0.000 0.269 126 K C 0.811 177.399 176.600 -0.021 0.000 1.193 126 K CA 0.306 56.581 56.287 -0.020 0.000 0.803 126 K CB -1.894 30.708 32.500 0.170 0.000 1.320 126 K HN 0.639 nan 8.250 nan 0.000 0.509 127 I N -2.041 118.484 120.570 -0.075 0.000 3.684 127 I HA -0.049 4.122 4.170 0.002 0.000 0.304 127 I C 1.489 177.558 176.117 -0.081 0.000 1.278 127 I CA 0.557 61.832 61.300 -0.041 0.000 1.272 127 I CB -0.138 37.839 38.000 -0.038 0.000 1.029 127 I HN 0.097 nan 8.210 nan 0.000 0.458 128 D N 1.345 121.623 120.400 -0.205 0.000 2.312 128 D HA -0.100 4.541 4.640 0.002 0.000 0.211 128 D C 0.621 176.758 176.300 -0.272 0.000 0.964 128 D CA 0.346 54.181 54.000 -0.275 0.000 0.877 128 D CB -0.583 39.977 40.800 -0.400 0.000 0.924 128 D HN 0.417 nan 8.370 nan 0.000 0.515 129 F N 1.131 121.065 119.950 -0.025 0.000 2.410 129 F HA 0.179 4.707 4.527 0.001 0.000 0.334 129 F C 1.987 177.782 175.800 -0.007 0.000 1.134 129 F CA -0.622 57.371 58.000 -0.012 0.000 1.227 129 F CB 1.250 40.248 39.000 -0.003 0.000 1.194 129 F HN -0.256 nan 8.300 nan 0.000 0.571 130 E N 0.894 121.231 120.200 0.228 0.000 2.076 130 E HA -0.116 4.235 4.350 0.002 0.000 0.190 130 E C 0.375 177.033 176.600 0.097 0.000 0.979 130 E CA 0.411 56.882 56.400 0.119 0.000 0.807 130 E CB -0.016 29.733 29.700 0.082 0.000 0.761 130 E HN 0.533 nan 8.360 nan 0.000 0.454 131 N N 2.682 121.435 118.700 0.089 0.000 3.050 131 N HA -0.003 4.737 4.740 0.002 0.000 0.289 131 N C -0.448 175.087 175.510 0.041 0.000 1.209 131 N CA 0.033 53.104 53.050 0.035 0.000 1.154 131 N CB -0.175 38.303 38.487 -0.015 0.000 1.444 131 N HN 0.131 nan 8.380 nan 0.000 0.529 132 R N -0.128 120.410 120.500 0.062 0.000 2.441 132 R HA 0.182 4.523 4.340 0.002 0.000 0.284 132 R C 0.034 176.356 176.300 0.037 0.000 1.070 132 R CA -0.443 55.696 56.100 0.065 0.000 1.047 132 R CB 1.020 31.367 30.300 0.079 0.000 1.016 132 R HN 0.283 nan 8.270 nan 0.000 0.477 133 Q N 1.152 120.973 119.800 0.035 0.000 2.217 133 Q HA 0.193 4.534 4.340 0.002 0.000 0.217 133 Q C -0.620 175.366 176.000 -0.023 0.000 0.844 133 Q CA -0.095 55.712 55.803 0.007 0.000 0.957 133 Q CB 1.544 30.286 28.738 0.007 0.000 1.127 133 Q HN 0.423 nan 8.270 nan 0.000 0.503 134 V N 1.251 121.158 119.914 -0.013 0.000 2.409 134 V HA 0.555 4.676 4.120 0.002 0.000 0.291 134 V C -0.199 175.859 176.094 -0.060 0.000 1.020 134 V CA -0.899 61.332 62.300 -0.116 0.000 0.848 134 V CB 1.347 33.071 31.823 -0.166 0.000 0.990 134 V HN 0.179 nan 8.190 nan 0.000 0.430 135 A N 3.854 126.610 122.820 -0.107 0.000 2.371 135 A HA 0.466 4.787 4.320 0.002 0.000 0.257 135 A C 1.420 178.991 177.584 -0.022 0.000 1.089 135 A CA 0.251 52.261 52.037 -0.045 0.000 0.794 135 A CB 0.308 19.277 19.000 -0.051 0.000 1.029 135 A HN 0.886 nan 8.150 nan 0.000 0.488 136 T N 1.430 116.015 114.554 0.052 0.000 2.555 136 T HA -0.226 4.125 4.350 0.002 0.000 0.264 136 T C 1.950 176.657 174.700 0.012 0.000 1.083 136 T CA 1.824 63.990 62.100 0.111 0.000 1.179 136 T CB -0.356 68.592 68.868 0.133 0.000 0.863 136 T HN 0.775 nan 8.240 nan 0.000 0.412 137 K N 0.532 120.932 120.400 -0.000 0.000 2.207 137 K HA -0.270 4.051 4.320 0.002 0.000 0.208 137 K C 2.482 179.052 176.600 -0.051 0.000 1.046 137 K CA 1.345 57.616 56.287 -0.026 0.000 0.929 137 K CB -0.076 32.411 32.500 -0.020 0.000 0.720 137 K HN 0.076 nan 8.250 nan 0.000 0.463 138 R N -0.150 120.298 120.500 -0.086 0.000 2.100 138 R HA 0.020 4.361 4.340 0.002 0.000 0.220 138 R C 2.086 178.331 176.300 -0.091 0.000 1.091 138 R CA 1.206 57.240 56.100 -0.110 0.000 0.986 138 R CB -0.284 29.888 30.300 -0.214 0.000 0.888 138 R HN 0.305 nan 8.270 nan 0.000 0.444 139 A N 0.365 123.061 122.820 -0.206 0.000 1.897 139 A HA -0.141 4.180 4.320 0.002 0.000 0.215 139 A C 2.041 179.502 177.584 -0.204 0.000 1.181 139 A CA 1.027 52.984 52.037 -0.132 0.000 0.620 139 A CB -0.407 18.381 19.000 -0.355 0.000 0.821 139 A HN 0.363 nan 8.150 nan 0.000 0.443 140 Q N -0.691 118.927 119.800 -0.304 0.000 2.297 140 Q HA -0.100 4.241 4.340 0.002 0.000 0.208 140 Q C 2.059 178.051 176.000 -0.014 0.000 0.981 140 Q CA 1.217 56.916 55.803 -0.174 0.000 0.876 140 Q CB -0.277 28.419 28.738 -0.070 0.000 0.921 140 Q HN 0.702 nan 8.270 nan 0.000 0.446 141 A N -0.482 122.358 122.820 0.033 0.000 1.843 141 A HA -0.163 4.158 4.320 0.002 0.000 0.213 141 A C 1.619 179.304 177.584 0.167 0.000 1.202 141 A CA 0.932 53.027 52.037 0.097 0.000 0.607 141 A CB -1.217 17.836 19.000 0.088 0.000 0.847 141 A HN 0.686 nan 8.150 nan 0.000 0.445 142 W N 0.699 122.023 121.300 0.039 0.000 2.301 142 W HA -0.319 4.342 4.660 0.001 0.000 0.325 142 W C 2.356 178.874 176.519 -0.003 0.000 1.250 142 W CA 2.411 59.764 57.345 0.013 0.000 1.261 142 W CB -0.858 28.596 29.460 -0.011 0.000 1.157 142 W HN 0.397 nan 8.180 nan 0.000 0.473 143 C N -0.856 118.559 119.300 0.193 0.000 2.391 143 C HA -0.291 4.170 4.460 0.002 0.000 0.276 143 C C 2.526 177.472 174.990 -0.073 0.000 1.217 143 C CA 1.466 60.500 59.018 0.028 0.000 1.766 143 C CB -1.913 25.938 27.740 0.184 0.000 2.046 143 C HN 0.558 nan 8.230 nan 0.000 0.475 144 Y N 1.928 122.157 120.300 -0.118 0.000 2.163 144 Y HA -0.188 4.363 4.550 0.002 0.000 0.288 144 Y C 2.713 178.508 175.900 -0.176 0.000 1.136 144 Y CA 1.801 59.834 58.100 -0.111 0.000 1.147 144 Y CB -0.259 38.164 38.460 -0.062 0.000 0.987 144 Y HN 0.404 nan 8.280 nan 0.000 0.509 145 S N -0.234 115.370 115.700 -0.160 0.000 2.571 145 S HA -0.100 4.370 4.470 0.002 0.000 0.245 145 S C 0.358 174.703 174.600 -0.425 0.000 0.976 145 S CA 0.700 58.734 58.200 -0.275 0.000 0.954 145 S CB -0.335 62.718 63.200 -0.245 0.000 0.756 145 S HN 0.260 nan 8.310 nan 0.000 0.535 146 K N 1.751 121.852 120.400 -0.498 0.000 2.920 146 K HA 0.266 4.587 4.320 0.002 0.000 0.175 146 K C -0.539 175.873 176.600 -0.313 0.000 1.099 146 K CA -0.385 55.606 56.287 -0.492 0.000 0.939 146 K CB 0.287 32.281 32.500 -0.843 0.000 1.148 146 K HN 0.169 nan 8.250 nan 0.000 0.613 147 N N 2.124 120.669 118.700 -0.258 0.000 2.725 147 N HA -0.254 4.487 4.740 0.002 0.000 0.249 147 N C -0.171 175.251 175.510 -0.146 0.000 1.103 147 N CA 0.930 53.880 53.050 -0.168 0.000 0.707 147 N CB -1.035 37.417 38.487 -0.058 0.000 1.043 147 N HN 0.883 nan 8.380 nan 0.000 0.553 148 N N -0.336 118.225 118.700 -0.232 0.000 2.714 148 N HA -0.227 4.514 4.740 0.002 0.000 0.252 148 N C -0.060 175.459 175.510 0.016 0.000 1.014 148 N CA 0.754 53.741 53.050 -0.106 0.000 0.735 148 N CB -1.220 37.209 38.487 -0.097 0.000 0.924 148 N HN 0.653 nan 8.380 nan 0.000 0.540 149 I N -1.909 118.675 120.570 0.023 0.000 2.474 149 I HA 0.482 4.653 4.170 0.002 0.000 0.287 149 I C -2.081 174.117 176.117 0.136 0.000 1.048 149 I CA -1.822 59.539 61.300 0.102 0.000 1.383 149 I CB 0.771 38.863 38.000 0.154 0.000 1.412 149 I HN -0.090 nan 8.210 nan 0.000 0.531 150 P HA 0.015 nan 4.420 nan 0.000 0.266 150 P C -1.501 175.844 177.300 0.075 0.000 1.193 150 P CA 0.470 63.594 63.100 0.039 0.000 0.770 150 P CB 0.137 31.880 31.700 0.071 0.000 0.836 151 Y N 2.910 123.028 120.300 -0.304 0.000 2.406 151 Y HA 0.629 5.180 4.550 0.001 0.000 0.340 151 Y C -1.625 173.973 175.900 -0.504 0.000 0.975 151 Y CA -0.969 57.017 58.100 -0.190 0.000 1.056 151 Y CB 1.036 39.508 38.460 0.019 0.000 1.210 151 Y HN 0.219 nan 8.280 nan 0.000 0.448 152 F N 3.668 123.216 119.950 -0.670 0.000 2.565 152 F HA 0.462 4.990 4.527 0.002 0.000 0.313 152 F C -0.523 174.842 175.800 -0.725 0.000 1.091 152 F CA -0.892 56.772 58.000 -0.560 0.000 0.915 152 F CB 2.192 41.018 39.000 -0.289 0.000 1.208 152 F HN 0.367 nan 8.300 nan 0.000 0.453 153 E N 2.146 122.174 120.200 -0.288 0.000 2.114 153 E HA 0.384 4.735 4.350 0.002 0.000 0.266 153 E C -0.817 175.715 176.600 -0.112 0.000 0.896 153 E CA -0.554 55.709 56.400 -0.228 0.000 0.750 153 E CB 1.911 31.538 29.700 -0.122 0.000 1.121 153 E HN 0.660 nan 8.360 nan 0.000 0.413 154 T N -0.707 113.770 114.554 -0.128 0.000 2.942 154 T HA 0.527 4.878 4.350 0.002 0.000 0.289 154 T C -0.100 174.542 174.700 -0.097 0.000 1.044 154 T CA -0.976 61.066 62.100 -0.097 0.000 1.023 154 T CB 1.866 70.679 68.868 -0.092 0.000 1.123 154 T HN 0.188 nan 8.240 nan 0.000 0.512 155 S N -0.293 115.351 115.700 -0.093 0.000 2.774 155 S HA 0.561 5.032 4.470 0.002 0.000 0.297 155 S C 1.191 175.729 174.600 -0.104 0.000 1.143 155 S CA -0.280 57.845 58.200 -0.125 0.000 1.090 155 S CB 0.499 63.591 63.200 -0.180 0.000 1.019 155 S HN 1.078 nan 8.310 nan 0.000 0.482 156 A N 4.879 127.673 122.820 -0.043 0.000 2.076 156 A HA -0.067 4.254 4.320 0.002 0.000 0.220 156 A C 1.974 179.493 177.584 -0.109 0.000 1.160 156 A CA 1.816 53.883 52.037 0.050 0.000 0.653 156 A CB -0.388 18.743 19.000 0.219 0.000 0.801 156 A HN 0.832 nan 8.150 nan 0.000 0.455 157 K N -0.322 119.776 120.400 -0.503 0.000 2.044 157 K HA -0.029 4.291 4.320 0.002 0.000 0.204 157 K C 1.344 177.605 176.600 -0.565 0.000 1.045 157 K CA 1.376 56.969 56.287 -1.157 0.000 0.951 157 K CB -0.067 31.654 32.500 -1.299 0.000 0.738 157 K HN 0.467 nan 8.250 nan 0.000 0.443 158 E N -0.539 119.445 120.200 -0.361 0.000 2.444 158 E HA 0.171 4.522 4.350 0.002 0.000 0.191 158 E C 0.019 176.536 176.600 -0.138 0.000 1.041 158 E CA 0.365 56.631 56.400 -0.224 0.000 0.883 158 E CB 0.768 30.348 29.700 -0.200 0.000 1.024 158 E HN 0.465 nan 8.360 nan 0.000 0.470 159 A N 0.961 123.710 122.820 -0.118 0.000 3.153 159 A HA -0.206 4.115 4.320 0.002 0.000 0.265 159 A C 0.527 178.083 177.584 -0.046 0.000 1.212 159 A CA 0.513 52.519 52.037 -0.051 0.000 1.018 159 A CB -1.887 17.095 19.000 -0.029 0.000 1.130 159 A HN 0.264 nan 8.150 nan 0.000 0.873 160 I N 0.446 120.973 120.570 -0.071 0.000 2.742 160 I HA 0.032 4.203 4.170 0.002 0.000 0.287 160 I C 1.430 177.515 176.117 -0.054 0.000 1.186 160 I CA 1.304 62.568 61.300 -0.060 0.000 1.417 160 I CB -0.585 37.373 38.000 -0.071 0.000 1.377 160 I HN 0.528 nan 8.210 nan 0.000 0.556 161 N N 3.615 122.285 118.700 -0.049 0.000 2.955 161 N HA -0.169 4.572 4.740 0.002 0.000 0.230 161 N C 1.250 176.677 175.510 -0.138 0.000 0.891 161 N CA 1.220 54.221 53.050 -0.081 0.000 1.002 161 N CB -0.765 37.691 38.487 -0.052 0.000 1.063 161 N HN 0.425 nan 8.380 nan 0.000 0.601 162 V N 0.760 120.638 119.914 -0.060 0.000 2.332 162 V HA -0.237 3.884 4.120 0.002 0.000 0.248 162 V C 2.362 178.457 176.094 0.002 0.000 1.055 162 V CA 2.551 64.857 62.300 0.009 0.000 1.038 162 V CB -0.353 31.532 31.823 0.102 0.000 0.651 162 V HN 0.312 nan 8.190 nan 0.000 0.450 163 E N 0.228 120.436 120.200 0.012 0.000 2.046 163 E HA -0.224 4.127 4.350 0.002 0.000 0.190 163 E C 2.321 178.866 176.600 -0.091 0.000 0.982 163 E CA 1.627 58.052 56.400 0.041 0.000 0.800 163 E CB -0.391 29.353 29.700 0.073 0.000 0.756 163 E HN 0.660 nan 8.360 nan 0.000 0.449 164 Q N -0.568 119.138 119.800 -0.156 0.000 2.124 164 Q HA -0.159 4.182 4.340 0.002 0.000 0.202 164 Q C 1.897 177.555 176.000 -0.569 0.000 0.977 164 Q CA 1.611 57.269 55.803 -0.241 0.000 0.850 164 Q CB -0.185 28.456 28.738 -0.162 0.000 0.901 164 Q HN 0.312 nan 8.270 nan 0.000 0.429 165 A N -0.248 122.105 122.820 -0.779 0.000 1.897 165 A HA -0.076 4.245 4.320 0.002 0.000 0.215 165 A C 1.670 178.788 177.584 -0.778 0.000 1.181 165 A CA 0.818 52.106 52.037 -1.247 0.000 0.620 165 A CB -0.726 17.669 19.000 -1.010 0.000 0.821 165 A HN 0.467 nan 8.150 nan 0.000 0.443 166 F N 0.392 119.985 119.950 -0.594 0.000 2.259 166 F HA -0.149 4.379 4.527 0.002 0.000 0.298 166 F C 2.711 178.308 175.800 -0.338 0.000 1.088 166 F CA 1.276 58.927 58.000 -0.582 0.000 1.358 166 F CB -0.062 38.163 39.000 -1.292 0.000 1.040 166 F HN 0.189 nan 8.300 nan 0.000 0.505 167 Q N -0.056 119.682 119.800 -0.104 0.000 2.096 167 Q HA -0.207 4.134 4.340 0.002 0.000 0.208 167 Q C 2.202 178.183 176.000 -0.032 0.000 0.993 167 Q CA 2.377 58.163 55.803 -0.028 0.000 0.862 167 Q CB -1.443 27.277 28.738 -0.030 0.000 0.915 167 Q HN 0.344 nan 8.270 nan 0.000 0.416 168 T N 2.118 116.619 114.554 -0.089 0.000 2.777 168 T HA -0.049 4.302 4.350 0.002 0.000 0.266 168 T C 2.007 176.703 174.700 -0.006 0.000 1.040 168 T CA 0.807 62.908 62.100 0.001 0.000 1.141 168 T CB -0.126 68.820 68.868 0.129 0.000 0.868 168 T HN 0.145 nan 8.240 nan 0.000 0.444 169 I N 1.937 122.454 120.570 -0.087 0.000 2.185 169 I HA -0.240 3.931 4.170 0.002 0.000 0.246 169 I C 2.848 178.966 176.117 0.003 0.000 1.088 169 I CA 1.710 62.969 61.300 -0.069 0.000 1.347 169 I CB -1.447 36.452 38.000 -0.168 0.000 1.041 169 I HN 0.223 nan 8.210 nan 0.000 0.415 170 A N 0.645 123.483 122.820 0.031 0.000 1.874 170 A HA -0.175 4.146 4.320 0.002 0.000 0.214 170 A C 2.535 180.138 177.584 0.030 0.000 1.189 170 A CA 1.275 53.346 52.037 0.056 0.000 0.615 170 A CB -0.627 18.427 19.000 0.089 0.000 0.830 170 A HN 0.330 nan 8.150 nan 0.000 0.443 171 R N -0.049 120.466 120.500 0.026 0.000 2.096 171 R HA -0.223 4.118 4.340 0.002 0.000 0.240 171 R C 1.794 178.097 176.300 0.004 0.000 1.139 171 R CA 2.169 58.281 56.100 0.020 0.000 0.952 171 R CB -0.363 29.953 30.300 0.027 0.000 0.854 171 R HN 0.519 nan 8.270 nan 0.000 0.436 172 N N 0.259 118.958 118.700 -0.002 0.000 2.084 172 N HA -0.121 4.620 4.740 0.002 0.000 0.190 172 N C 1.562 177.027 175.510 -0.076 0.000 1.030 172 N CA 1.711 54.741 53.050 -0.033 0.000 0.849 172 N CB -0.459 38.011 38.487 -0.027 0.000 1.012 172 N HN 0.365 nan 8.380 nan 0.000 0.423 173 A N 0.776 123.560 122.820 -0.060 0.000 1.877 173 A HA -0.089 4.232 4.320 0.002 0.000 0.216 173 A C 2.238 179.794 177.584 -0.047 0.000 1.186 173 A CA 1.118 53.112 52.037 -0.072 0.000 0.620 173 A CB -0.912 18.083 19.000 -0.009 0.000 0.822 173 A HN 0.282 nan 8.150 nan 0.000 0.443 174 L N 0.066 121.280 121.223 -0.016 0.000 1.990 174 L HA -0.240 4.101 4.340 0.002 0.000 0.213 174 L C 2.404 179.263 176.870 -0.018 0.000 1.072 174 L CA 2.892 57.728 54.840 -0.006 0.000 0.755 174 L CB -0.486 41.577 42.059 0.007 0.000 0.889 174 L HN 0.494 nan 8.230 nan 0.000 0.432 175 K N -0.841 119.544 120.400 -0.026 0.000 2.001 175 K HA -0.339 3.982 4.320 0.002 0.000 0.214 175 K C 2.261 178.834 176.600 -0.046 0.000 1.050 175 K CA 2.146 58.415 56.287 -0.029 0.000 0.934 175 K CB -0.434 32.048 32.500 -0.030 0.000 0.718 175 K HN 0.457 nan 8.250 nan 0.000 0.443 176 Q N 1.052 120.800 119.800 -0.087 0.000 2.096 176 Q HA -0.250 4.091 4.340 0.002 0.000 0.208 176 Q C 2.008 177.970 176.000 -0.064 0.000 0.993 176 Q CA 2.239 57.969 55.803 -0.122 0.000 0.862 176 Q CB -0.396 28.183 28.738 -0.265 0.000 0.915 176 Q HN 0.406 nan 8.270 nan 0.000 0.416 177 E N -0.852 119.321 120.200 -0.044 0.000 2.110 177 E HA -0.147 4.204 4.350 0.002 0.000 0.193 177 E C 1.769 178.367 176.600 -0.003 0.000 0.988 177 E CA 1.711 58.105 56.400 -0.010 0.000 0.804 177 E CB -0.123 29.578 29.700 0.002 0.000 0.745 177 E HN 0.549 nan 8.360 nan 0.000 0.458 178 T N 1.471 116.020 114.554 -0.008 0.000 2.788 178 T HA -0.124 4.227 4.350 0.002 0.000 0.268 178 T C 1.556 176.256 174.700 -0.000 0.000 1.044 178 T CA 1.017 63.116 62.100 -0.002 0.000 1.139 178 T CB -0.083 68.783 68.868 -0.003 0.000 0.867 178 T HN 0.160 nan 8.240 nan 0.000 0.454 179 E N 0.928 121.125 120.200 -0.005 0.000 2.070 179 E HA -0.066 4.285 4.350 0.002 0.000 0.197 179 E C 1.398 178.003 176.600 0.009 0.000 1.004 179 E CA 0.564 56.964 56.400 0.000 0.000 0.805 179 E CB -0.674 29.023 29.700 -0.004 0.000 0.744 179 E HN 0.324 nan 8.360 nan 0.000 0.451 180 V N 0.000 119.921 119.914 0.011 0.000 2.409 180 V HA 0.000 4.121 4.120 0.002 0.000 0.244 180 V CA 0.000 62.312 62.300 0.020 0.000 1.235 180 V CB 0.000 31.841 31.823 0.030 0.000 1.184 180 V HN 0.000 nan 8.190 nan 0.000 0.556