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_B 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 0.000 176.610 176.600 0.017 0.000 0.988 6 K CA 0.000 56.295 56.287 0.014 0.000 0.838 6 K CB 0.000 32.507 32.500 0.011 0.000 1.064 7 V N 3.347 123.273 119.914 0.020 0.000 2.378 7 V HA 0.427 4.535 4.120 -0.020 0.000 0.288 7 V C -0.519 175.592 176.094 0.029 0.000 1.016 7 V CA -0.918 61.396 62.300 0.024 0.000 0.840 7 V CB 1.230 33.067 31.823 0.023 0.000 0.994 7 V HN 0.221 nan 8.190 nan 0.000 0.431 8 L N 6.273 127.515 121.223 0.031 0.000 2.380 8 L HA 0.567 4.895 4.340 -0.020 0.000 0.273 8 L C -0.776 176.122 176.870 0.046 0.000 1.138 8 L CA 0.593 55.456 54.840 0.037 0.000 0.832 8 L CB 0.777 42.858 42.059 0.036 0.000 1.124 8 L HN 0.505 nan 8.230 nan 0.000 0.454 9 L N 4.777 126.034 121.223 0.057 0.000 2.409 9 L HA 0.555 4.883 4.340 -0.020 0.000 0.262 9 L C -0.752 176.179 176.870 0.103 0.000 0.992 9 L CA -0.469 54.414 54.840 0.072 0.000 0.817 9 L CB 1.937 44.035 42.059 0.066 0.000 1.350 9 L HN 0.638 nan 8.230 nan 0.000 0.411 10 K N 2.071 122.553 120.400 0.136 0.000 2.483 10 K HA 0.762 5.070 4.320 -0.020 0.000 0.256 10 K C -1.878 174.870 176.600 0.247 0.000 0.961 10 K CA -0.405 56.009 56.287 0.212 0.000 0.873 10 K CB 1.507 34.125 32.500 0.196 0.000 1.107 10 K HN 0.393 nan 8.250 nan 0.000 0.432 11 V N 6.404 126.500 119.914 0.304 0.000 2.448 11 V HA 0.412 4.520 4.120 -0.020 0.000 0.295 11 V C -0.313 175.986 176.094 0.342 0.000 1.025 11 V CA -0.902 61.555 62.300 0.262 0.000 0.859 11 V CB 1.553 33.508 31.823 0.220 0.000 0.988 11 V HN 0.788 nan 8.190 nan 0.000 0.431 12 I N 6.090 126.819 120.570 0.264 0.000 2.377 12 I HA 0.553 4.711 4.170 -0.020 0.000 0.293 12 I C -0.812 175.404 176.117 0.165 0.000 0.987 12 I CA -0.696 60.761 61.300 0.261 0.000 1.185 12 I CB 1.369 39.528 38.000 0.265 0.000 1.341 12 I HN 0.549 nan 8.210 nan 0.000 0.455 13 I N 8.209 128.872 120.570 0.155 0.000 2.312 13 I HA 0.339 4.497 4.170 -0.020 0.000 0.290 13 I C -0.442 175.691 176.117 0.026 0.000 1.008 13 I CA -0.361 60.988 61.300 0.082 0.000 1.226 13 I CB 1.174 39.232 38.000 0.096 0.000 1.371 13 I HN 0.414 nan 8.210 nan 0.000 0.468 14 L N 5.372 126.571 121.223 -0.041 0.000 2.319 14 L HA 0.960 5.289 4.340 -0.020 0.000 0.267 14 L C 0.277 176.827 176.870 -0.533 0.000 1.011 14 L CA -0.576 54.132 54.840 -0.221 0.000 0.818 14 L CB 2.130 44.187 42.059 -0.004 0.000 1.316 14 L HN 0.813 nan 8.230 nan 0.000 0.432 15 G N 0.561 108.586 108.800 -1.291 0.000 2.333 15 G HA2 0.030 3.979 3.960 -0.020 0.000 0.330 15 G HA3 0.030 3.979 3.960 -0.020 0.000 0.330 15 G C -1.815 172.615 174.900 -0.783 0.000 1.465 15 G CA -0.972 43.409 45.100 -1.198 0.000 0.996 15 G HN 0.441 nan 8.290 nan 0.000 0.655 16 D N -0.225 120.070 120.400 -0.174 0.000 2.346 16 D HA 0.402 5.030 4.640 -0.020 0.000 0.236 16 D C 1.062 177.454 176.300 0.154 0.000 1.259 16 D CA 0.733 54.874 54.000 0.236 0.000 0.898 16 D CB 1.050 42.017 40.800 0.278 0.000 1.178 16 D HN 0.533 nan 8.370 nan 0.000 0.457 17 S N -0.602 115.230 115.700 0.219 0.000 2.505 17 S HA 0.429 4.887 4.470 -0.020 0.000 0.276 17 S C 1.054 175.732 174.600 0.129 0.000 1.274 17 S CA 0.391 58.715 58.200 0.206 0.000 1.053 17 S CB 0.130 63.486 63.200 0.260 0.000 0.919 17 S HN 0.672 nan 8.310 nan 0.000 0.490 18 G N 2.540 111.402 108.800 0.104 0.000 2.195 18 G HA2 -0.291 3.657 3.960 -0.020 0.000 0.224 18 G HA3 -0.291 3.657 3.960 -0.020 0.000 0.224 18 G C 0.818 175.736 174.900 0.030 0.000 0.990 18 G CA 0.482 45.566 45.100 -0.026 0.000 0.639 18 G HN 1.724 nan 8.290 nan 0.000 0.514 19 V N -1.802 118.152 119.914 0.068 0.000 2.548 19 V HA 0.492 4.600 4.120 -0.020 0.000 0.249 19 V C 1.956 178.087 176.094 0.063 0.000 1.055 19 V CA 2.325 64.665 62.300 0.066 0.000 1.065 19 V CB -0.150 31.711 31.823 0.063 0.000 0.681 19 V HN 2.271 nan 8.190 nan 0.000 0.462 20 G N -0.554 108.294 108.800 0.081 0.000 2.200 20 G HA2 -0.165 3.783 3.960 -0.020 0.000 0.145 20 G HA3 -0.165 3.783 3.960 -0.020 0.000 0.145 20 G C 0.580 175.535 174.900 0.092 0.000 1.021 20 G CA 0.219 45.382 45.100 0.103 0.000 0.720 20 G HN 0.424 nan 8.290 nan 0.000 0.494 21 K N 0.055 120.497 120.400 0.070 0.000 2.032 21 K HA -0.175 4.134 4.320 -0.020 0.000 0.218 21 K C 2.509 179.158 176.600 0.082 0.000 1.054 21 K CA 2.269 58.593 56.287 0.062 0.000 0.941 21 K CB -0.400 32.121 32.500 0.035 0.000 0.720 21 K HN 0.364 nan 8.250 nan 0.000 0.449 22 T N 0.748 115.347 114.554 0.076 0.000 2.821 22 T HA -0.079 4.259 4.350 -0.020 0.000 0.267 22 T C 2.118 176.851 174.700 0.056 0.000 1.046 22 T CA 1.486 63.615 62.100 0.048 0.000 1.139 22 T CB -0.151 68.726 68.868 0.016 0.000 0.871 22 T HN 0.158 nan 8.240 nan 0.000 0.454 23 S N 1.526 117.280 115.700 0.089 0.000 2.402 23 S HA 0.074 4.532 4.470 -0.020 0.000 0.229 23 S C 2.018 176.709 174.600 0.152 0.000 1.021 23 S CA 0.684 58.960 58.200 0.127 0.000 0.974 23 S CB -0.448 62.883 63.200 0.219 0.000 0.800 23 S HN 0.340 nan 8.310 nan 0.000 0.484 24 L N 1.075 122.382 121.223 0.140 0.000 2.046 24 L HA -0.073 4.255 4.340 -0.020 0.000 0.208 24 L C 2.614 179.581 176.870 0.161 0.000 1.077 24 L CA 1.398 56.337 54.840 0.164 0.000 0.747 24 L CB -0.415 41.748 42.059 0.174 0.000 0.896 24 L HN 0.383 nan 8.230 nan 0.000 0.432 25 M N -0.485 119.189 119.600 0.123 0.000 2.229 25 M HA -0.200 4.268 4.480 -0.020 0.000 0.264 25 M C 1.684 177.983 176.300 -0.001 0.000 1.063 25 M CA 1.845 57.179 55.300 0.057 0.000 1.114 25 M CB -0.145 32.491 32.600 0.060 0.000 1.387 25 M HN 0.201 nan 8.290 nan 0.000 0.420 26 N N -0.525 118.184 118.700 0.015 0.000 2.376 26 N HA -0.147 4.581 4.740 -0.020 0.000 0.177 26 N C 1.720 177.231 175.510 0.002 0.000 1.024 26 N CA 0.624 53.664 53.050 -0.016 0.000 0.893 26 N CB 0.115 38.589 38.487 -0.020 0.000 0.980 26 N HN 0.312 nan 8.380 nan 0.000 0.439 27 Q N -0.108 119.727 119.800 0.058 0.000 2.046 27 Q HA -0.154 4.174 4.340 -0.020 0.000 0.200 27 Q C 1.681 177.702 176.000 0.036 0.000 0.975 27 Q CA 1.606 57.452 55.803 0.071 0.000 0.836 27 Q CB -0.663 28.142 28.738 0.113 0.000 0.896 27 Q HN 0.591 nan 8.270 nan 0.000 0.428 28 Y N -0.470 119.738 120.300 -0.155 0.000 2.070 28 Y HA -0.242 4.299 4.550 -0.016 0.000 0.279 28 Y C 1.952 177.707 175.900 -0.242 0.000 1.134 28 Y CA 1.920 59.851 58.100 -0.281 0.000 1.113 28 Y CB -0.157 37.889 38.460 -0.689 0.000 0.981 28 Y HN 0.014 nan 8.280 nan 0.000 0.487 29 V N 1.074 120.808 119.914 -0.299 0.000 2.216 29 V HA -0.332 3.776 4.120 -0.020 0.000 0.242 29 V C 1.602 177.552 176.094 -0.239 0.000 1.042 29 V CA 2.341 64.437 62.300 -0.340 0.000 0.991 29 V CB -0.728 30.967 31.823 -0.214 0.000 0.633 29 V HN 0.477 nan 8.190 nan 0.000 0.449 30 N N -0.462 118.148 118.700 -0.149 0.000 2.398 30 N HA 0.014 4.742 4.740 -0.020 0.000 0.188 30 N C 0.693 176.152 175.510 -0.086 0.000 1.122 30 N CA 0.166 53.148 53.050 -0.114 0.000 0.866 30 N CB -0.123 38.308 38.487 -0.093 0.000 0.970 30 N HN 0.452 nan 8.380 nan 0.000 0.462 31 K N 0.171 120.524 120.400 -0.078 0.000 3.150 31 K HA -0.198 4.110 4.320 -0.020 0.000 0.267 31 K C -1.062 175.534 176.600 -0.007 0.000 1.028 31 K CA 0.782 57.043 56.287 -0.044 0.000 0.753 31 K CB -0.932 31.531 32.500 -0.062 0.000 1.288 31 K HN 0.199 nan 8.250 nan 0.000 0.473 32 K N 0.449 120.860 120.400 0.020 0.000 2.501 32 K HA 0.478 4.787 4.320 -0.020 0.000 0.252 32 K C -1.461 175.212 176.600 0.121 0.000 0.934 32 K CA -0.815 55.498 56.287 0.043 0.000 0.797 32 K CB 1.357 33.851 32.500 -0.011 0.000 1.270 32 K HN 0.088 nan 8.250 nan 0.000 0.431 33 F N 1.532 121.466 119.950 -0.027 0.000 2.557 33 F HA 0.461 4.971 4.527 -0.028 0.000 0.316 33 F C -0.973 174.820 175.800 -0.012 0.000 1.141 33 F CA -0.363 57.627 58.000 -0.018 0.000 0.922 33 F CB 1.854 40.842 39.000 -0.021 0.000 1.194 33 F HN 0.387 nan 8.300 nan 0.000 0.443 34 S N 4.804 120.031 115.700 -0.789 0.000 2.513 34 S HA 0.383 4.841 4.470 -0.020 0.000 0.299 34 S C 0.226 174.311 174.600 -0.859 0.000 1.087 34 S CA -0.758 57.092 58.200 -0.583 0.000 1.012 34 S CB 1.205 64.228 63.200 -0.297 0.000 1.044 34 S HN 0.819 nan 8.310 nan 0.000 0.485 35 N N 2.368 120.833 118.700 -0.391 0.000 2.300 35 N HA -0.028 4.700 4.740 -0.020 0.000 0.179 35 N C -0.141 175.322 175.510 -0.079 0.000 1.016 35 N CA 0.607 53.556 53.050 -0.168 0.000 0.876 35 N CB -0.118 38.401 38.487 0.053 0.000 0.979 35 N HN 0.681 nan 8.380 nan 0.000 0.432 36 Q N 0.794 120.548 119.800 -0.076 0.000 2.264 36 Q HA -0.086 4.242 4.340 -0.020 0.000 0.296 36 Q C -0.615 175.392 176.000 0.012 0.000 1.103 36 Q CA 0.450 56.242 55.803 -0.018 0.000 0.967 36 Q CB -0.167 28.544 28.738 -0.045 0.000 1.090 36 Q HN 0.329 nan 8.270 nan 0.000 0.379 37 Y N 3.487 123.757 120.300 -0.050 0.000 2.613 37 Y HA 0.103 4.640 4.550 -0.021 0.000 0.354 37 Y C -0.393 175.488 175.900 -0.032 0.000 1.063 37 Y CA -0.461 57.618 58.100 -0.035 0.000 1.384 37 Y CB 0.238 38.702 38.460 0.005 0.000 1.199 37 Y HN 0.360 nan 8.280 nan 0.000 0.517 38 K N 5.911 126.065 120.400 -0.411 0.000 2.257 38 K HA 0.437 4.745 4.320 -0.020 0.000 0.270 38 K C -0.032 176.170 176.600 -0.663 0.000 1.098 38 K CA -0.429 55.588 56.287 -0.450 0.000 0.943 38 K CB 0.580 32.927 32.500 -0.255 0.000 1.316 38 K HN 0.739 nan 8.250 nan 0.000 0.447 39 A N 2.356 124.638 122.820 -0.897 0.000 2.466 39 A HA 0.059 4.367 4.320 -0.020 0.000 0.238 39 A C 0.131 177.411 177.584 -0.506 0.000 1.074 39 A CA 0.135 51.743 52.037 -0.714 0.000 0.774 39 A CB 0.193 18.968 19.000 -0.374 0.000 1.015 39 A HN 0.588 nan 8.150 nan 0.000 0.498 40 T N 3.304 117.630 114.554 -0.380 0.000 2.739 40 T HA 0.293 4.631 4.350 -0.020 0.000 0.298 40 T C 1.154 175.487 174.700 -0.611 0.000 0.929 40 T CA 0.064 61.956 62.100 -0.346 0.000 1.014 40 T CB -0.070 68.721 68.868 -0.129 0.000 0.914 40 T HN 0.418 nan 8.240 nan 0.000 0.509 41 I N 2.124 122.309 120.570 -0.641 0.000 2.439 41 I HA 0.147 4.305 4.170 -0.020 0.000 0.251 41 I C 1.825 177.823 176.117 -0.198 0.000 1.139 41 I CA 0.947 61.826 61.300 -0.702 0.000 1.438 41 I CB -0.218 37.562 38.000 -0.365 0.000 1.085 41 I HN 0.742 nan 8.210 nan 0.000 0.427 42 G N -0.881 107.858 108.800 -0.100 0.000 3.366 42 G HA2 0.767 4.715 3.960 -0.020 0.000 0.179 42 G HA3 0.767 4.715 3.960 -0.020 0.000 0.179 42 G C -1.331 173.593 174.900 0.040 0.000 1.143 42 G CA 0.198 45.318 45.100 0.032 0.000 0.810 42 G HN 0.223 nan 8.290 nan 0.000 0.697 43 A N 0.132 122.975 122.820 0.039 0.000 2.411 43 A HA 0.695 5.003 4.320 -0.020 0.000 0.285 43 A C -1.610 176.017 177.584 0.071 0.000 1.129 43 A CA -0.263 51.773 52.037 -0.002 0.000 0.736 43 A CB 1.581 20.478 19.000 -0.171 0.000 1.186 43 A HN 0.427 nan 8.150 nan 0.000 0.445 44 D N 0.697 121.109 120.400 0.019 0.000 2.467 44 D HA 0.813 5.441 4.640 -0.020 0.000 0.245 44 D C -0.722 175.499 176.300 -0.132 0.000 1.038 44 D CA 0.027 53.993 54.000 -0.055 0.000 1.038 44 D CB 1.428 42.146 40.800 -0.136 0.000 1.278 44 D HN 0.504 nan 8.370 nan 0.000 0.564 45 F N -0.183 119.469 119.950 -0.496 0.000 2.599 45 F HA 0.685 5.201 4.527 -0.018 0.000 0.311 45 F C -2.069 173.461 175.800 -0.450 0.000 1.076 45 F CA -0.930 56.651 58.000 -0.698 0.000 0.937 45 F CB 0.859 38.889 39.000 -1.617 0.000 1.282 45 F HN 0.171 nan 8.300 nan 0.000 0.460 46 L N 1.963 123.083 121.223 -0.171 0.000 2.323 46 L HA 0.769 5.097 4.340 -0.020 0.000 0.265 46 L C -0.329 176.561 176.870 0.035 0.000 1.012 46 L CA -0.942 53.799 54.840 -0.165 0.000 0.820 46 L CB 2.785 44.753 42.059 -0.152 0.000 1.334 46 L HN 0.956 nan 8.230 nan 0.000 0.427 47 T N -1.139 113.411 114.554 -0.006 0.000 2.885 47 T HA 0.630 4.968 4.350 -0.020 0.000 0.285 47 T C -0.744 173.923 174.700 -0.055 0.000 1.019 47 T CA -0.896 61.221 62.100 0.030 0.000 1.010 47 T CB 2.364 71.281 68.868 0.081 0.000 1.022 47 T HN 0.517 nan 8.240 nan 0.000 0.466 48 K N 0.988 121.358 120.400 -0.050 0.000 2.468 48 K HA 0.367 4.675 4.320 -0.020 0.000 0.252 48 K C -0.889 175.679 176.600 -0.054 0.000 0.932 48 K CA -0.533 55.686 56.287 -0.114 0.000 0.794 48 K CB 1.763 34.119 32.500 -0.241 0.000 1.241 48 K HN 0.695 nan 8.250 nan 0.000 0.428 49 E N 2.371 122.531 120.200 -0.067 0.000 2.227 49 E HA 0.306 4.644 4.350 -0.020 0.000 0.282 49 E C -1.227 175.349 176.600 -0.040 0.000 1.015 49 E CA -0.704 55.675 56.400 -0.035 0.000 0.823 49 E CB 2.140 31.820 29.700 -0.032 0.000 1.081 49 E HN 0.246 nan 8.360 nan 0.000 0.396 50 V N 3.846 123.759 119.914 -0.001 0.000 2.888 50 V HA 0.300 4.409 4.120 -0.020 0.000 0.309 50 V C -1.128 174.980 176.094 0.024 0.000 1.114 50 V CA -0.822 61.487 62.300 0.015 0.000 0.940 50 V CB 2.318 34.182 31.823 0.068 0.000 1.021 50 V HN 0.649 nan 8.190 nan 0.000 0.426 51 M N 5.974 125.586 119.600 0.020 0.000 2.180 51 M HA 0.636 5.104 4.480 -0.020 0.000 0.358 51 M C -1.158 175.160 176.300 0.030 0.000 1.233 51 M CA 0.225 55.537 55.300 0.020 0.000 1.114 51 M CB 1.160 33.768 32.600 0.013 0.000 1.594 51 M HN 0.408 nan 8.290 nan 0.000 0.467 52 V N 4.725 124.656 119.914 0.029 0.000 2.525 52 V HA 0.313 4.421 4.120 -0.020 0.000 0.299 52 V C -0.618 175.490 176.094 0.024 0.000 1.034 52 V CA -0.927 61.391 62.300 0.031 0.000 0.863 52 V CB 1.653 33.496 31.823 0.034 0.000 0.999 52 V HN 0.906 nan 8.190 nan 0.000 0.423 53 D N 3.189 123.603 120.400 0.024 0.000 2.692 53 D HA -0.205 4.423 4.640 -0.020 0.000 0.233 53 D C 0.611 176.921 176.300 0.017 0.000 1.172 53 D CA 1.701 55.713 54.000 0.020 0.000 0.636 53 D CB -0.759 40.053 40.800 0.019 0.000 1.028 53 D HN 1.025 nan 8.370 nan 0.000 0.419 54 D N -0.934 119.475 120.400 0.016 0.000 2.800 54 D HA -0.232 4.396 4.640 -0.020 0.000 0.232 54 D C -0.541 175.766 176.300 0.012 0.000 1.137 54 D CA 0.882 54.890 54.000 0.013 0.000 0.718 54 D CB -0.488 40.319 40.800 0.011 0.000 1.084 54 D HN 0.545 nan 8.370 nan 0.000 0.432 55 R N -0.224 120.284 120.500 0.014 0.000 2.673 55 R HA 0.558 4.886 4.340 -0.020 0.000 0.281 55 R C -0.411 175.899 176.300 0.015 0.000 0.991 55 R CA -0.983 55.125 56.100 0.014 0.000 0.896 55 R CB 1.601 31.910 30.300 0.015 0.000 1.201 55 R HN 0.074 nan 8.270 nan 0.000 0.457 56 L N 2.931 124.162 121.223 0.013 0.000 2.305 56 L HA 0.470 4.798 4.340 -0.020 0.000 0.281 56 L C -0.841 176.039 176.870 0.017 0.000 1.085 56 L CA -0.444 54.404 54.840 0.013 0.000 0.813 56 L CB 1.320 43.383 42.059 0.008 0.000 1.157 56 L HN 0.314 nan 8.230 nan 0.000 0.436 57 V N 2.514 122.440 119.914 0.020 0.000 2.971 57 V HA 0.450 4.558 4.120 -0.020 0.000 0.309 57 V C -0.575 175.536 176.094 0.029 0.000 1.130 57 V CA -0.537 61.780 62.300 0.028 0.000 0.964 57 V CB 2.742 34.587 31.823 0.037 0.000 1.029 57 V HN 0.738 nan 8.190 nan 0.000 0.427 58 T N 5.148 119.722 114.554 0.033 0.000 2.809 58 T HA 0.507 4.845 4.350 -0.020 0.000 0.296 58 T C -0.340 174.389 174.700 0.049 0.000 1.015 58 T CA -0.271 61.849 62.100 0.033 0.000 0.954 58 T CB 0.874 69.758 68.868 0.028 0.000 0.950 58 T HN 0.438 nan 8.240 nan 0.000 0.450 59 M N 3.366 123.004 119.600 0.063 0.000 2.063 59 M HA 0.269 4.737 4.480 -0.020 0.000 0.348 59 M C 0.098 176.441 176.300 0.073 0.000 1.180 59 M CA -0.457 54.899 55.300 0.092 0.000 1.059 59 M CB 1.295 33.985 32.600 0.150 0.000 1.544 59 M HN 0.586 nan 8.290 nan 0.000 0.447 60 Q N 4.663 124.493 119.800 0.051 0.000 2.296 60 Q HA 0.474 4.802 4.340 -0.020 0.000 0.257 60 Q C -1.436 174.554 176.000 -0.016 0.000 0.942 60 Q CA -0.174 55.596 55.803 -0.056 0.000 0.939 60 Q CB 0.879 29.489 28.738 -0.213 0.000 1.198 60 Q HN 0.695 nan 8.270 nan 0.000 0.429 61 I N 4.789 125.322 120.570 -0.062 0.000 2.382 61 I HA 0.258 4.417 4.170 -0.020 0.000 0.285 61 I C -1.191 174.894 176.117 -0.052 0.000 1.007 61 I CA -0.727 60.604 61.300 0.051 0.000 1.142 61 I CB 0.851 38.907 38.000 0.094 0.000 1.289 61 I HN 0.637 nan 8.210 nan 0.000 0.453 62 W N 5.360 126.696 121.300 0.061 0.000 2.316 62 W HA 0.308 4.959 4.660 -0.015 0.000 0.308 62 W C 0.159 176.647 176.519 -0.052 0.000 1.106 62 W CA -0.355 56.979 57.345 -0.020 0.000 1.262 62 W CB 0.536 29.902 29.460 -0.155 0.000 1.233 62 W HN 0.327 nan 8.180 nan 0.000 0.447 63 D N 2.264 122.727 120.400 0.104 0.000 2.256 63 D HA 0.384 5.012 4.640 -0.020 0.000 0.250 63 D C 0.092 176.400 176.300 0.015 0.000 1.093 63 D CA 0.083 54.113 54.000 0.049 0.000 0.882 63 D CB 1.141 41.945 40.800 0.006 0.000 1.185 63 D HN 0.314 nan 8.370 nan 0.000 0.437 64 T N -0.272 114.299 114.554 0.030 0.000 2.926 64 T HA 0.776 5.114 4.350 -0.020 0.000 0.289 64 T C -0.250 174.508 174.700 0.097 0.000 1.054 64 T CA -1.107 61.027 62.100 0.057 0.000 1.015 64 T CB 1.439 70.392 68.868 0.141 0.000 1.167 64 T HN 0.372 nan 8.240 nan 0.000 0.526 65 A N 0.593 123.513 122.820 0.165 0.000 2.320 65 A HA 0.656 4.964 4.320 -0.020 0.000 0.287 65 A C 1.418 179.185 177.584 0.304 0.000 1.181 65 A CA -0.184 51.980 52.037 0.211 0.000 0.831 65 A CB -0.051 19.112 19.000 0.273 0.000 1.102 65 A HN 1.117 nan 8.150 nan 0.000 0.513 66 G N 1.662 110.633 108.800 0.285 0.000 2.484 66 G HA2 -0.106 3.843 3.960 -0.020 0.000 0.215 66 G HA3 -0.106 3.843 3.960 -0.020 0.000 0.215 66 G C 0.814 175.958 174.900 0.406 0.000 1.219 66 G CA 0.713 46.015 45.100 0.338 0.000 0.791 66 G HN 0.813 nan 8.290 nan 0.000 0.550 67 Q N -0.352 119.677 119.800 0.383 0.000 2.539 67 Q HA 0.107 4.435 4.340 -0.020 0.000 0.268 67 Q C 1.081 177.226 176.000 0.242 0.000 1.109 67 Q CA 0.230 56.211 55.803 0.297 0.000 0.968 67 Q CB 0.659 29.563 28.738 0.276 0.000 1.309 67 Q HN 0.471 nan 8.270 nan 0.000 0.497 68 E N 0.941 121.216 120.200 0.125 0.000 2.474 68 E HA -0.082 4.257 4.350 -0.020 0.000 0.194 68 E C 1.244 177.837 176.600 -0.012 0.000 1.041 68 E CA 0.039 56.486 56.400 0.077 0.000 0.874 68 E CB 0.310 30.037 29.700 0.045 0.000 0.914 68 E HN 0.468 nan 8.360 nan 0.000 0.498 69 R N -0.553 119.857 120.500 -0.151 0.000 2.313 69 R HA 0.016 4.344 4.340 -0.020 0.000 0.199 69 R C 0.229 176.188 176.300 -0.569 0.000 0.958 69 R CA 0.468 56.347 56.100 -0.368 0.000 1.047 69 R CB -0.085 29.918 30.300 -0.495 0.000 0.955 69 R HN 0.013 nan 8.270 nan 0.000 0.481 70 F N 0.361 120.370 119.950 0.099 0.000 2.835 70 F HA 0.316 4.833 4.527 -0.017 0.000 0.342 70 F C -0.194 175.682 175.800 0.127 0.000 1.202 70 F CA -0.992 57.069 58.000 0.101 0.000 1.240 70 F CB 0.954 40.014 39.000 0.100 0.000 1.005 70 F HN 0.005 nan 8.300 nan 0.000 0.507 71 Q N 1.241 121.171 119.800 0.216 0.000 2.340 71 Q HA 0.400 4.728 4.340 -0.020 0.000 0.259 71 Q C 0.109 176.204 176.000 0.159 0.000 0.964 71 Q CA -0.114 55.808 55.803 0.199 0.000 0.900 71 Q CB 1.498 30.324 28.738 0.147 0.000 1.228 71 Q HN 0.186 nan 8.270 nan 0.000 0.449 72 S N 2.415 118.223 115.700 0.180 0.000 2.634 72 S HA 0.284 4.742 4.470 -0.020 0.000 0.261 72 S C 0.173 174.835 174.600 0.104 0.000 1.271 72 S CA -0.458 57.828 58.200 0.143 0.000 0.985 72 S CB 0.417 63.717 63.200 0.166 0.000 0.968 72 S HN 0.695 nan 8.310 nan 0.000 0.568 73 L N 2.067 123.337 121.223 0.078 0.000 2.728 73 L HA 0.451 4.779 4.340 -0.020 0.000 0.235 73 L C 0.674 177.569 176.870 0.042 0.000 1.197 73 L CA 0.431 55.300 54.840 0.050 0.000 0.992 73 L CB 0.206 42.287 42.059 0.036 0.000 1.263 73 L HN 0.740 nan 8.230 nan 0.000 0.484 74 G N -0.370 108.468 108.800 0.062 0.000 2.312 74 G HA2 0.394 4.342 3.960 -0.020 0.000 0.279 74 G HA3 0.394 4.342 3.960 -0.020 0.000 0.279 74 G C -1.337 173.614 174.900 0.085 0.000 2.698 74 G CA -0.230 44.900 45.100 0.050 0.000 0.764 74 G HN -0.061 nan 8.290 nan 0.000 0.465 75 V N 0.081 120.041 119.914 0.077 0.000 2.276 75 V HA 0.763 4.871 4.120 -0.020 0.000 0.268 75 V C 0.723 176.782 176.094 -0.058 0.000 1.032 75 V CA -0.222 62.147 62.300 0.115 0.000 0.810 75 V CB 0.911 32.880 31.823 0.242 0.000 1.060 75 V HN 1.296 nan 8.190 nan 0.000 0.446 76 A N 3.703 126.516 122.820 -0.012 0.000 2.579 76 A HA 0.458 4.766 4.320 -0.020 0.000 0.273 76 A C 1.017 178.550 177.584 -0.084 0.000 1.363 76 A CA 0.141 52.136 52.037 -0.070 0.000 0.953 76 A CB -0.706 18.274 19.000 -0.034 0.000 1.034 76 A HN 1.163 nan 8.150 nan 0.000 0.536 77 F N -3.183 116.701 119.950 -0.109 0.000 2.473 77 F HA 0.113 4.629 4.527 -0.018 0.000 0.294 77 F C 1.527 177.150 175.800 -0.294 0.000 1.103 77 F CA 0.068 57.855 58.000 -0.355 0.000 1.442 77 F CB -0.712 37.922 39.000 -0.610 0.000 1.097 77 F HN 0.195 nan 8.300 nan 0.000 0.547 78 Y N 1.961 121.811 120.300 -0.750 0.000 2.102 78 Y HA -0.180 4.359 4.550 -0.018 0.000 0.280 78 Y C 1.341 177.062 175.900 -0.299 0.000 1.178 78 Y CA 1.401 59.237 58.100 -0.441 0.000 1.146 78 Y CB -0.493 37.645 38.460 -0.538 0.000 0.968 78 Y HN -0.057 nan 8.280 nan 0.000 0.504 79 R N 0.185 120.611 120.500 -0.123 0.000 2.491 79 R HA 0.252 4.580 4.340 -0.020 0.000 0.283 79 R C 1.147 177.409 176.300 -0.064 0.000 1.072 79 R CA 0.791 56.812 56.100 -0.130 0.000 1.048 79 R CB 0.138 30.366 30.300 -0.120 0.000 0.983 79 R HN 0.507 nan 8.270 nan 0.000 0.450 80 G N 0.483 109.270 108.800 -0.022 0.000 2.176 80 G HA2 -0.268 3.680 3.960 -0.020 0.000 0.232 80 G HA3 -0.268 3.680 3.960 -0.020 0.000 0.232 80 G C 0.184 175.145 174.900 0.103 0.000 0.986 80 G CA -0.041 45.078 45.100 0.033 0.000 0.643 80 G HN 0.875 nan 8.290 nan 0.000 0.522 81 A N -0.328 122.597 122.820 0.175 0.000 2.304 81 A HA 0.685 4.993 4.320 -0.020 0.000 0.271 81 A C 0.724 178.563 177.584 0.424 0.000 1.091 81 A CA 0.791 53.008 52.037 0.300 0.000 0.812 81 A CB 0.566 19.818 19.000 0.419 0.000 1.056 81 A HN 0.201 nan 8.150 nan 0.000 0.489 82 D N -1.304 119.275 120.400 0.299 0.000 2.454 82 D HA 0.240 4.869 4.640 -0.020 0.000 0.219 82 D C -0.241 175.987 176.300 -0.120 0.000 1.081 82 D CA 0.461 54.527 54.000 0.109 0.000 0.867 82 D CB 0.717 41.544 40.800 0.045 0.000 1.054 82 D HN 0.501 nan 8.370 nan 0.000 0.500 83 C N -0.158 119.168 119.300 0.044 0.000 3.170 83 C HA 0.692 5.140 4.460 -0.020 0.000 0.319 83 C C -1.599 173.414 174.990 0.038 0.000 1.260 83 C CA -0.967 57.990 59.018 -0.100 0.000 1.374 83 C CB 0.857 28.534 27.740 -0.106 0.000 1.739 83 C HN 0.361 nan 8.230 nan 0.000 0.479 84 C N 4.963 124.201 119.300 -0.102 0.000 2.396 84 C HA 0.814 5.262 4.460 -0.020 0.000 0.321 84 C C -0.860 174.100 174.990 -0.050 0.000 1.233 84 C CA -0.186 58.682 59.018 -0.250 0.000 1.440 84 C CB 0.195 27.318 27.740 -1.028 0.000 2.110 84 C HN 0.795 nan 8.230 nan 0.000 0.473 85 V N 7.520 127.431 119.914 -0.005 0.000 2.370 85 V HA 0.429 4.537 4.120 -0.020 0.000 0.279 85 V C -0.090 176.037 176.094 0.055 0.000 1.029 85 V CA -0.230 62.076 62.300 0.011 0.000 0.870 85 V CB 1.408 33.186 31.823 -0.075 0.000 0.984 85 V HN 0.781 nan 8.190 nan 0.000 0.451 86 L N 6.011 127.308 121.223 0.125 0.000 2.272 86 L HA 0.611 4.939 4.340 -0.020 0.000 0.289 86 L C -0.477 176.453 176.870 0.100 0.000 1.032 86 L CA -0.454 54.454 54.840 0.113 0.000 0.810 86 L CB 1.699 43.888 42.059 0.216 0.000 1.205 86 L HN 0.353 nan 8.230 nan 0.000 0.422 87 V N 3.907 123.829 119.914 0.013 0.000 2.628 87 V HA 0.570 4.678 4.120 -0.020 0.000 0.306 87 V C -0.333 175.827 176.094 0.110 0.000 1.045 87 V CA -0.565 61.749 62.300 0.024 0.000 0.905 87 V CB 1.677 33.478 31.823 -0.037 0.000 0.997 87 V HN 0.591 nan 8.190 nan 0.000 0.436 88 F N 0.946 120.922 119.950 0.044 0.000 2.706 88 F HA 0.837 5.353 4.527 -0.017 0.000 0.328 88 F C -0.964 174.890 175.800 0.090 0.000 1.123 88 F CA -1.170 56.870 58.000 0.067 0.000 0.978 88 F CB 1.695 40.766 39.000 0.120 0.000 1.404 88 F HN 0.423 nan 8.300 nan 0.000 0.497 89 D N 1.247 121.779 120.400 0.220 0.000 2.440 89 D HA 0.245 4.873 4.640 -0.020 0.000 0.239 89 D C 0.919 177.355 176.300 0.227 0.000 1.084 89 D CA -0.545 53.517 54.000 0.102 0.000 0.843 89 D CB 1.942 42.818 40.800 0.126 0.000 1.097 89 D HN 0.686 nan 8.370 nan 0.000 0.531 90 V N 2.294 122.270 119.914 0.104 0.000 2.688 90 V HA -0.155 3.953 4.120 -0.020 0.000 0.256 90 V C 1.690 177.874 176.094 0.151 0.000 1.084 90 V CA 2.258 64.682 62.300 0.207 0.000 1.103 90 V CB -1.547 30.349 31.823 0.122 0.000 0.688 90 V HN 0.690 nan 8.190 nan 0.000 0.480 91 T N -2.263 112.360 114.554 0.115 0.000 3.100 91 T HA 0.494 4.832 4.350 -0.020 0.000 0.253 91 T C 0.781 175.508 174.700 0.044 0.000 1.118 91 T CA 0.568 62.699 62.100 0.051 0.000 1.058 91 T CB -0.076 68.779 68.868 -0.021 0.000 0.953 91 T HN 1.133 nan 8.240 nan 0.000 0.515 92 A N 2.051 124.929 122.820 0.097 0.000 2.893 92 A HA 0.676 4.984 4.320 -0.020 0.000 0.333 92 A C -2.002 175.655 177.584 0.123 0.000 1.152 92 A CA -1.476 50.615 52.037 0.091 0.000 0.782 92 A CB 1.162 20.219 19.000 0.095 0.000 1.108 92 A HN 0.091 nan 8.150 nan 0.000 0.469 93 P HA -0.167 nan 4.420 nan 0.000 0.218 93 P C 1.348 178.705 177.300 0.094 0.000 1.146 93 P CA 1.207 64.352 63.100 0.074 0.000 0.813 93 P CB 0.274 31.996 31.700 0.036 0.000 0.778 94 N N -0.866 117.883 118.700 0.082 0.000 2.137 94 N HA -0.140 4.588 4.740 -0.020 0.000 0.190 94 N C 1.446 177.015 175.510 0.098 0.000 1.017 94 N CA 2.015 55.111 53.050 0.077 0.000 0.859 94 N CB -0.807 37.722 38.487 0.070 0.000 1.002 94 N HN 0.210 nan 8.380 nan 0.000 0.428 95 T N -3.406 111.235 114.554 0.145 0.000 3.088 95 T HA -0.019 4.319 4.350 -0.020 0.000 0.259 95 T C 1.752 176.535 174.700 0.138 0.000 1.122 95 T CA 0.218 62.430 62.100 0.187 0.000 1.095 95 T CB -0.529 68.487 68.868 0.247 0.000 0.930 95 T HN 0.248 nan 8.240 nan 0.000 0.508 96 F N 1.911 121.764 119.950 -0.162 0.000 2.270 96 F HA 0.280 4.795 4.527 -0.020 0.000 0.295 96 F C 2.139 177.665 175.800 -0.457 0.000 1.087 96 F CA 0.506 58.167 58.000 -0.566 0.000 1.365 96 F CB 0.113 38.680 39.000 -0.722 0.000 1.056 96 F HN -0.025 nan 8.300 nan 0.000 0.506 97 K N -0.379 119.882 120.400 -0.231 0.000 2.365 97 K HA -0.046 4.262 4.320 -0.020 0.000 0.199 97 K C 1.469 177.933 176.600 -0.227 0.000 1.045 97 K CA 1.526 57.655 56.287 -0.262 0.000 0.962 97 K CB -0.189 32.267 32.500 -0.074 0.000 0.759 97 K HN 0.239 nan 8.250 nan 0.000 0.469 98 T N 0.985 115.468 114.554 -0.118 0.000 3.081 98 T HA 0.089 4.427 4.350 -0.020 0.000 0.255 98 T C 1.658 176.439 174.700 0.136 0.000 1.113 98 T CA 0.248 62.374 62.100 0.043 0.000 1.082 98 T CB 0.011 69.034 68.868 0.258 0.000 0.939 98 T HN 0.076 nan 8.240 nan 0.000 0.506 99 L N 1.278 122.421 121.223 -0.133 0.000 2.013 99 L HA -0.178 4.150 4.340 -0.020 0.000 0.212 99 L C 2.604 179.526 176.870 0.086 0.000 1.073 99 L CA 1.471 56.214 54.840 -0.161 0.000 0.753 99 L CB -0.643 40.826 42.059 -0.985 0.000 0.890 99 L HN 0.252 nan 8.230 nan 0.000 0.432 100 D N -0.195 120.244 120.400 0.066 0.000 2.126 100 D HA -0.219 4.409 4.640 -0.020 0.000 0.190 100 D C 2.279 178.648 176.300 0.115 0.000 1.001 100 D CA 2.205 56.337 54.000 0.220 0.000 0.841 100 D CB 0.017 40.911 40.800 0.156 0.000 0.949 100 D HN 0.391 nan 8.370 nan 0.000 0.446 101 S N -0.788 114.927 115.700 0.024 0.000 2.428 101 S HA -0.139 4.319 4.470 -0.020 0.000 0.230 101 S C 1.960 176.513 174.600 -0.077 0.000 1.014 101 S CA 0.389 58.545 58.200 -0.073 0.000 0.957 101 S CB -0.699 62.394 63.200 -0.178 0.000 0.784 101 S HN 0.376 nan 8.310 nan 0.000 0.499 102 W N 1.765 123.108 121.300 0.073 0.000 2.407 102 W HA 0.246 4.895 4.660 -0.017 0.000 0.305 102 W C 3.014 179.649 176.519 0.193 0.000 1.196 102 W CA 0.610 58.040 57.345 0.141 0.000 1.311 102 W CB -0.181 29.361 29.460 0.137 0.000 1.135 102 W HN 0.219 nan 8.180 nan 0.000 0.514 103 R N 0.737 121.460 120.500 0.372 0.000 2.073 103 R HA -0.170 4.158 4.340 -0.020 0.000 0.234 103 R C 1.660 178.097 176.300 0.228 0.000 1.134 103 R CA 2.140 58.369 56.100 0.215 0.000 0.952 103 R CB -0.605 29.664 30.300 -0.053 0.000 0.850 103 R HN 0.048 nan 8.270 nan 0.000 0.433 104 D N 0.527 121.006 120.400 0.131 0.000 2.123 104 D HA -0.187 4.441 4.640 -0.020 0.000 0.196 104 D C 1.835 178.179 176.300 0.073 0.000 0.992 104 D CA 0.956 55.002 54.000 0.078 0.000 0.833 104 D CB -0.244 40.566 40.800 0.017 0.000 0.954 104 D HN 0.237 nan 8.370 nan 0.000 0.455 105 E N 0.227 120.475 120.200 0.079 0.000 2.048 105 E HA -0.193 4.145 4.350 -0.020 0.000 0.202 105 E C 2.062 178.652 176.600 -0.017 0.000 1.021 105 E CA 0.656 57.058 56.400 0.003 0.000 0.825 105 E CB -0.599 29.132 29.700 0.051 0.000 0.756 105 E HN 0.366 nan 8.360 nan 0.000 0.454 106 F N 0.952 120.960 119.950 0.097 0.000 2.171 106 F HA -0.132 4.384 4.527 -0.019 0.000 0.300 106 F C 2.187 177.971 175.800 -0.025 0.000 1.090 106 F CA 1.007 59.086 58.000 0.131 0.000 1.293 106 F CB -0.152 39.079 39.000 0.386 0.000 1.013 106 F HN -0.046 nan 8.300 nan 0.000 0.486 107 L N -0.144 121.148 121.223 0.116 0.000 2.362 107 L HA -0.186 4.142 4.340 -0.020 0.000 0.219 107 L C 2.124 178.890 176.870 -0.174 0.000 1.134 107 L CA 0.200 55.024 54.840 -0.028 0.000 0.807 107 L CB -0.446 41.699 42.059 0.144 0.000 0.927 107 L HN 0.247 nan 8.230 nan 0.000 0.447 108 I N -1.013 119.441 120.570 -0.194 0.000 2.429 108 I HA -0.110 4.048 4.170 -0.020 0.000 0.247 108 I C 2.498 178.427 176.117 -0.313 0.000 1.099 108 I CA 0.869 62.041 61.300 -0.214 0.000 1.422 108 I CB -0.818 37.069 38.000 -0.189 0.000 1.112 108 I HN 0.269 nan 8.210 nan 0.000 0.430 109 Q N 0.923 120.446 119.800 -0.461 0.000 2.050 109 Q HA -0.033 4.296 4.340 -0.020 0.000 0.202 109 Q C 2.159 177.873 176.000 -0.477 0.000 0.980 109 Q CA 1.880 57.335 55.803 -0.580 0.000 0.840 109 Q CB -0.405 27.629 28.738 -1.173 0.000 0.898 109 Q HN 0.488 nan 8.270 nan 0.000 0.424 110 A N 0.814 123.261 122.820 -0.623 0.000 2.238 110 A HA 0.068 4.376 4.320 -0.020 0.000 0.210 110 A C 0.783 178.109 177.584 -0.430 0.000 1.179 110 A CA 0.633 52.315 52.037 -0.591 0.000 0.827 110 A CB -0.235 18.124 19.000 -1.069 0.000 0.856 110 A HN 0.347 nan 8.150 nan 0.000 0.488 111 S N 0.968 116.446 115.700 -0.371 0.000 3.349 111 S HA -0.111 4.347 4.470 -0.020 0.000 0.214 111 S C -1.623 172.874 174.600 -0.172 0.000 0.578 111 S CA 0.397 58.460 58.200 -0.230 0.000 1.380 111 S CB -1.696 61.407 63.200 -0.162 0.000 0.888 111 S HN 0.593 nan 8.310 nan 0.000 0.349 112 P HA 0.285 nan 4.420 nan 0.000 0.276 112 P C 0.235 177.545 177.300 0.017 0.000 1.244 112 P CA -0.786 62.274 63.100 -0.067 0.000 0.801 112 P CB 0.652 32.317 31.700 -0.058 0.000 1.006 113 R N 0.958 121.492 120.500 0.056 0.000 2.643 113 R HA 0.036 4.364 4.340 -0.020 0.000 0.270 113 R C -0.382 175.978 176.300 0.100 0.000 1.061 113 R CA 0.179 56.315 56.100 0.059 0.000 1.107 113 R CB -0.382 29.948 30.300 0.049 0.000 0.999 113 R HN 0.508 nan 8.270 nan 0.000 0.460 114 D N 3.142 123.589 120.400 0.079 0.000 2.904 114 D HA -0.120 4.508 4.640 -0.020 0.000 0.231 114 D C -2.079 174.311 176.300 0.149 0.000 1.185 114 D CA 0.240 54.296 54.000 0.094 0.000 0.783 114 D CB -0.505 40.346 40.800 0.085 0.000 0.961 114 D HN 0.481 nan 8.370 nan 0.000 0.409 115 P HA -0.127 nan 4.420 nan 0.000 0.218 115 P C 1.367 178.812 177.300 0.242 0.000 1.149 115 P CA 0.776 63.984 63.100 0.181 0.000 0.817 115 P CB 0.375 32.138 31.700 0.104 0.000 0.785 116 E N -0.968 119.326 120.200 0.157 0.000 2.347 116 E HA -0.041 4.298 4.350 -0.020 0.000 0.196 116 E C 1.166 177.854 176.600 0.147 0.000 1.008 116 E CA 0.592 57.071 56.400 0.131 0.000 0.852 116 E CB -0.585 29.149 29.700 0.057 0.000 0.783 116 E HN 0.227 nan 8.360 nan 0.000 0.505 117 N N -0.455 118.340 118.700 0.159 0.000 2.254 117 N HA -0.004 4.725 4.740 -0.020 0.000 0.190 117 N C -0.125 175.473 175.510 0.146 0.000 1.107 117 N CA -0.172 52.952 53.050 0.124 0.000 0.869 117 N CB 0.076 38.608 38.487 0.074 0.000 0.983 117 N HN 0.056 nan 8.380 nan 0.000 0.487 118 F N 4.283 124.285 119.950 0.086 0.000 2.608 118 F HA 0.099 4.614 4.527 -0.020 0.000 0.380 118 F C -1.619 174.138 175.800 -0.072 0.000 1.083 118 F CA -1.683 56.321 58.000 0.006 0.000 1.266 118 F CB 0.586 39.587 39.000 0.002 0.000 1.076 118 F HN -0.012 nan 8.300 nan 0.000 0.574 119 P HA -0.004 nan 4.420 nan 0.000 0.263 119 P C -1.077 176.011 177.300 -0.354 0.000 1.276 119 P CA 0.583 63.428 63.100 -0.426 0.000 0.986 119 P CB -0.414 30.985 31.700 -0.501 0.000 1.105 120 F N 2.447 122.458 119.950 0.102 0.000 2.397 120 F HA 0.414 4.929 4.527 -0.020 0.000 0.331 120 F C 0.809 176.662 175.800 0.088 0.000 1.090 120 F CA -0.636 57.431 58.000 0.111 0.000 1.065 120 F CB 1.448 40.538 39.000 0.151 0.000 1.184 120 F HN 0.045 nan 8.300 nan 0.000 0.499 121 V N 2.507 122.581 119.914 0.266 0.000 2.876 121 V HA 0.577 4.685 4.120 -0.020 0.000 0.312 121 V C -0.876 175.371 176.094 0.256 0.000 1.085 121 V CA -0.931 61.504 62.300 0.227 0.000 0.945 121 V CB 2.057 33.932 31.823 0.086 0.000 1.017 121 V HN 0.461 nan 8.190 nan 0.000 0.428 122 V N 4.929 125.045 119.914 0.337 0.000 2.444 122 V HA 0.508 4.616 4.120 -0.020 0.000 0.294 122 V C -0.496 175.785 176.094 0.313 0.000 1.022 122 V CA -0.385 62.157 62.300 0.403 0.000 0.850 122 V CB 1.591 33.787 31.823 0.621 0.000 0.992 122 V HN 0.661 nan 8.190 nan 0.000 0.426 123 L N 4.435 125.744 121.223 0.143 0.000 2.313 123 L HA 0.690 5.018 4.340 -0.020 0.000 0.283 123 L C 0.802 177.505 176.870 -0.279 0.000 1.013 123 L CA -0.527 54.276 54.840 -0.062 0.000 0.816 123 L CB 1.577 43.565 42.059 -0.119 0.000 1.236 123 L HN 0.714 nan 8.230 nan 0.000 0.419 124 G N 2.465 111.000 108.800 -0.441 0.000 2.546 124 G HA2 0.125 4.073 3.960 -0.020 0.000 0.320 124 G HA3 0.125 4.073 3.960 -0.020 0.000 0.320 124 G C -0.385 174.230 174.900 -0.474 0.000 0.984 124 G CA -0.334 44.270 45.100 -0.827 0.000 1.183 124 G HN 0.721 nan 8.290 nan 0.000 0.443 125 N N 1.709 120.147 118.700 -0.437 0.000 2.483 125 N HA 0.202 4.930 4.740 -0.020 0.000 0.269 125 N C 0.119 175.565 175.510 -0.108 0.000 1.209 125 N CA -0.338 52.591 53.050 -0.201 0.000 0.969 125 N CB 0.400 38.811 38.487 -0.126 0.000 1.173 125 N HN 0.469 nan 8.380 nan 0.000 0.475 126 K N 0.905 121.266 120.400 -0.065 0.000 3.330 126 K HA -0.111 4.197 4.320 -0.020 0.000 0.284 126 K C 0.891 177.487 176.600 -0.007 0.000 1.264 126 K CA 0.437 56.715 56.287 -0.015 0.000 0.832 126 K CB -2.003 30.608 32.500 0.184 0.000 1.394 126 K HN 0.632 nan 8.250 nan 0.000 0.516 127 I N -2.003 118.531 120.570 -0.060 0.000 3.334 127 I HA -0.095 4.063 4.170 -0.020 0.000 0.282 127 I C 1.420 177.497 176.117 -0.066 0.000 1.313 127 I CA 1.309 62.590 61.300 -0.032 0.000 1.396 127 I CB -0.382 37.593 38.000 -0.041 0.000 1.054 127 I HN 0.156 nan 8.210 nan 0.000 0.495 128 D N 0.670 120.963 120.400 -0.178 0.000 2.348 128 D HA -0.066 4.562 4.640 -0.020 0.000 0.216 128 D C 0.531 176.692 176.300 -0.232 0.000 0.970 128 D CA 0.415 54.267 54.000 -0.246 0.000 0.889 128 D CB -0.239 40.333 40.800 -0.381 0.000 0.912 128 D HN 0.411 nan 8.370 nan 0.000 0.524 129 F N 0.707 120.636 119.950 -0.035 0.000 2.377 129 F HA 0.317 4.834 4.527 -0.017 0.000 0.328 129 F C 1.692 177.485 175.800 -0.013 0.000 1.094 129 F CA -0.883 57.105 58.000 -0.019 0.000 1.093 129 F CB 1.391 40.384 39.000 -0.012 0.000 1.214 129 F HN -0.200 nan 8.300 nan 0.000 0.518 130 E N 0.507 120.844 120.200 0.228 0.000 2.216 130 E HA -0.072 4.266 4.350 -0.020 0.000 0.192 130 E C 0.912 177.558 176.600 0.077 0.000 0.973 130 E CA 0.178 56.645 56.400 0.113 0.000 0.851 130 E CB -0.049 29.697 29.700 0.077 0.000 0.804 130 E HN 0.639 nan 8.360 nan 0.000 0.477 131 N N 2.288 121.019 118.700 0.051 0.000 2.760 131 N HA -0.123 4.606 4.740 -0.020 0.000 0.200 131 N C 0.381 175.902 175.510 0.017 0.000 1.306 131 N CA 0.174 53.222 53.050 -0.003 0.000 0.957 131 N CB -0.236 38.201 38.487 -0.084 0.000 1.041 131 N HN 0.022 nan 8.380 nan 0.000 0.448 132 R N 1.652 122.184 120.500 0.053 0.000 3.342 132 R HA -0.192 4.137 4.340 -0.020 0.000 0.216 132 R C 0.650 176.967 176.300 0.029 0.000 0.720 132 R CA 0.984 57.116 56.100 0.053 0.000 0.995 132 R CB 0.223 30.552 30.300 0.049 0.000 0.982 132 R HN 0.466 nan 8.270 nan 0.000 0.358 133 Q N 1.509 121.328 119.800 0.032 0.000 2.369 133 Q HA 0.145 4.473 4.340 -0.020 0.000 0.254 133 Q C -0.193 175.798 176.000 -0.016 0.000 0.858 133 Q CA 0.105 55.914 55.803 0.009 0.000 0.961 133 Q CB 0.983 29.728 28.738 0.011 0.000 1.119 133 Q HN 0.406 nan 8.270 nan 0.000 0.538 134 V N 1.978 121.886 119.914 -0.010 0.000 2.432 134 V HA 0.436 4.544 4.120 -0.020 0.000 0.271 134 V C 0.227 176.264 176.094 -0.095 0.000 1.046 134 V CA -0.674 61.548 62.300 -0.129 0.000 0.945 134 V CB 0.717 32.413 31.823 -0.212 0.000 0.992 134 V HN 0.223 nan 8.190 nan 0.000 0.471 135 A N 4.177 126.913 122.820 -0.140 0.000 2.425 135 A HA 0.336 4.645 4.320 -0.020 0.000 0.242 135 A C 1.473 179.010 177.584 -0.078 0.000 1.077 135 A CA 0.292 52.281 52.037 -0.081 0.000 0.781 135 A CB 0.070 19.025 19.000 -0.075 0.000 1.020 135 A HN 0.887 nan 8.150 nan 0.000 0.494 136 T N 0.855 115.409 114.554 -0.000 0.000 2.737 136 T HA -0.154 4.184 4.350 -0.020 0.000 0.265 136 T C 1.925 176.609 174.700 -0.027 0.000 1.038 136 T CA 1.951 64.083 62.100 0.053 0.000 1.144 136 T CB -0.254 68.673 68.868 0.099 0.000 0.866 136 T HN 0.862 nan 8.240 nan 0.000 0.434 137 K N 1.314 121.696 120.400 -0.030 0.000 2.211 137 K HA -0.027 4.281 4.320 -0.020 0.000 0.203 137 K C 2.379 178.945 176.600 -0.056 0.000 1.050 137 K CA 1.060 57.325 56.287 -0.037 0.000 0.945 137 K CB -0.101 32.385 32.500 -0.023 0.000 0.732 137 K HN 0.129 nan 8.250 nan 0.000 0.451 138 R N 0.468 120.912 120.500 -0.093 0.000 2.066 138 R HA -0.048 4.280 4.340 -0.020 0.000 0.232 138 R C 2.312 178.563 176.300 -0.081 0.000 1.131 138 R CA 1.337 57.384 56.100 -0.088 0.000 0.955 138 R CB -0.368 29.831 30.300 -0.168 0.000 0.851 138 R HN 0.370 nan 8.270 nan 0.000 0.432 139 A N 0.753 123.400 122.820 -0.289 0.000 1.902 139 A HA -0.207 4.102 4.320 -0.020 0.000 0.217 139 A C 2.042 179.451 177.584 -0.291 0.000 1.181 139 A CA 1.327 53.172 52.037 -0.320 0.000 0.623 139 A CB -0.473 18.221 19.000 -0.510 0.000 0.818 139 A HN 0.449 nan 8.150 nan 0.000 0.443 140 Q N -0.675 118.920 119.800 -0.341 0.000 2.135 140 Q HA -0.149 4.180 4.340 -0.020 0.000 0.204 140 Q C 2.398 178.413 176.000 0.025 0.000 0.981 140 Q CA 1.524 57.227 55.803 -0.166 0.000 0.856 140 Q CB -0.397 28.302 28.738 -0.064 0.000 0.902 140 Q HN 0.707 nan 8.270 nan 0.000 0.425 141 A N -0.066 122.790 122.820 0.060 0.000 1.877 141 A HA -0.206 4.102 4.320 -0.020 0.000 0.216 141 A C 1.707 179.409 177.584 0.196 0.000 1.186 141 A CA 1.251 53.362 52.037 0.123 0.000 0.620 141 A CB -1.036 18.024 19.000 0.100 0.000 0.822 141 A HN 0.653 nan 8.150 nan 0.000 0.443 142 W N 0.258 121.599 121.300 0.068 0.000 2.354 142 W HA -0.234 4.414 4.660 -0.020 0.000 0.315 142 W C 2.342 178.871 176.519 0.017 0.000 1.206 142 W CA 2.013 59.382 57.345 0.040 0.000 1.290 142 W CB -0.714 28.775 29.460 0.048 0.000 1.152 142 W HN 0.351 nan 8.180 nan 0.000 0.489 143 C N -0.614 118.876 119.300 0.315 0.000 2.403 143 C HA -0.240 4.208 4.460 -0.020 0.000 0.279 143 C C 2.495 177.480 174.990 -0.008 0.000 1.269 143 C CA 1.415 60.527 59.018 0.156 0.000 1.774 143 C CB -1.870 26.043 27.740 0.287 0.000 1.993 143 C HN 0.542 nan 8.230 nan 0.000 0.496 144 Y N 1.812 122.069 120.300 -0.072 0.000 2.365 144 Y HA -0.084 4.454 4.550 -0.020 0.000 0.293 144 Y C 2.545 178.361 175.900 -0.140 0.000 1.119 144 Y CA 1.557 59.611 58.100 -0.076 0.000 1.203 144 Y CB -0.165 38.273 38.460 -0.037 0.000 1.026 144 Y HN 0.356 nan 8.280 nan 0.000 0.549 145 S N -0.348 115.234 115.700 -0.198 0.000 2.653 145 S HA -0.013 4.445 4.470 -0.020 0.000 0.233 145 S C 0.197 174.546 174.600 -0.418 0.000 0.970 145 S CA 0.219 58.248 58.200 -0.285 0.000 0.947 145 S CB -0.337 62.725 63.200 -0.229 0.000 0.771 145 S HN 0.166 nan 8.310 nan 0.000 0.538 146 K N 2.574 122.684 120.400 -0.483 0.000 2.679 146 K HA 0.277 4.585 4.320 -0.020 0.000 0.188 146 K C -0.492 175.928 176.600 -0.301 0.000 1.055 146 K CA -0.366 55.655 56.287 -0.444 0.000 1.006 146 K CB -0.013 32.095 32.500 -0.653 0.000 1.317 146 K HN 0.293 nan 8.250 nan 0.000 0.584 147 N N 2.672 121.204 118.700 -0.279 0.000 2.701 147 N HA -0.300 4.429 4.740 -0.020 0.000 0.252 147 N C -0.295 175.096 175.510 -0.199 0.000 1.002 147 N CA 0.844 53.765 53.050 -0.216 0.000 0.758 147 N CB -0.991 37.445 38.487 -0.085 0.000 0.937 147 N HN 0.858 nan 8.380 nan 0.000 0.538 148 N N -0.306 118.194 118.700 -0.334 0.000 2.608 148 N HA -0.211 4.517 4.740 -0.020 0.000 0.273 148 N C -0.261 175.260 175.510 0.019 0.000 1.133 148 N CA 0.481 53.426 53.050 -0.175 0.000 0.726 148 N CB -1.047 37.351 38.487 -0.148 0.000 0.890 148 N HN 0.605 nan 8.380 nan 0.000 0.548 149 I N -0.909 119.692 120.570 0.051 0.000 2.499 149 I HA 0.570 4.728 4.170 -0.020 0.000 0.296 149 I C -2.078 174.153 176.117 0.190 0.000 0.992 149 I CA -2.235 59.151 61.300 0.143 0.000 1.297 149 I CB 0.885 39.004 38.000 0.198 0.000 1.410 149 I HN 0.020 nan 8.210 nan 0.000 0.507 150 P HA 0.058 nan 4.420 nan 0.000 0.267 150 P C -1.412 176.024 177.300 0.227 0.000 1.205 150 P CA 0.418 63.613 63.100 0.158 0.000 0.765 150 P CB 0.123 31.983 31.700 0.268 0.000 0.828 151 Y N 4.130 124.374 120.300 -0.094 0.000 2.364 151 Y HA 0.603 5.142 4.550 -0.018 0.000 0.340 151 Y C -1.425 174.282 175.900 -0.321 0.000 0.975 151 Y CA -1.046 57.047 58.100 -0.011 0.000 1.089 151 Y CB 0.842 39.353 38.460 0.086 0.000 1.192 151 Y HN 0.190 nan 8.280 nan 0.000 0.454 152 F N 3.664 123.327 119.950 -0.477 0.000 2.529 152 F HA 0.405 4.921 4.527 -0.018 0.000 0.320 152 F C -0.302 175.080 175.800 -0.696 0.000 1.118 152 F CA -0.978 56.738 58.000 -0.473 0.000 0.915 152 F CB 1.860 40.709 39.000 -0.252 0.000 1.161 152 F HN 0.399 nan 8.300 nan 0.000 0.445 153 E N 2.012 121.975 120.200 -0.395 0.000 2.167 153 E HA 0.377 4.716 4.350 -0.020 0.000 0.284 153 E C -0.356 176.163 176.600 -0.136 0.000 1.016 153 E CA -0.420 55.807 56.400 -0.289 0.000 0.817 153 E CB 1.371 30.971 29.700 -0.165 0.000 1.080 153 E HN 0.656 nan 8.360 nan 0.000 0.397 154 T N -0.376 114.092 114.554 -0.144 0.000 2.942 154 T HA 0.527 4.865 4.350 -0.020 0.000 0.289 154 T C -0.252 174.386 174.700 -0.104 0.000 1.044 154 T CA -0.928 61.112 62.100 -0.101 0.000 1.023 154 T CB 1.869 70.681 68.868 -0.093 0.000 1.123 154 T HN 0.205 nan 8.240 nan 0.000 0.512 155 S N -0.185 115.455 115.700 -0.100 0.000 2.707 155 S HA 0.601 5.059 4.470 -0.020 0.000 0.303 155 S C 0.945 175.467 174.600 -0.129 0.000 1.132 155 S CA -0.265 57.850 58.200 -0.141 0.000 1.046 155 S CB 0.811 63.901 63.200 -0.185 0.000 1.004 155 S HN 1.113 nan 8.310 nan 0.000 0.483 156 A N 4.865 127.623 122.820 -0.104 0.000 2.067 156 A HA 0.112 4.420 4.320 -0.020 0.000 0.217 156 A C 1.917 179.380 177.584 -0.201 0.000 1.156 156 A CA 1.123 53.147 52.037 -0.023 0.000 0.683 156 A CB -0.283 18.800 19.000 0.138 0.000 0.808 156 A HN 0.819 nan 8.150 nan 0.000 0.455 157 K N -0.017 120.006 120.400 -0.628 0.000 2.005 157 K HA -0.019 4.290 4.320 -0.020 0.000 0.206 157 K C 1.384 177.630 176.600 -0.591 0.000 1.044 157 K CA 1.325 56.844 56.287 -1.279 0.000 0.942 157 K CB -0.120 31.548 32.500 -1.387 0.000 0.727 157 K HN 0.406 nan 8.250 nan 0.000 0.439 158 E N -0.271 119.689 120.200 -0.399 0.000 2.445 158 E HA 0.105 4.443 4.350 -0.020 0.000 0.189 158 E C -0.180 176.329 176.600 -0.151 0.000 1.069 158 E CA 0.352 56.609 56.400 -0.239 0.000 0.871 158 E CB 0.410 29.985 29.700 -0.209 0.000 0.991 158 E HN 0.493 nan 8.360 nan 0.000 0.481 159 A N 0.949 123.687 122.820 -0.138 0.000 2.826 159 A HA -0.207 4.101 4.320 -0.020 0.000 0.274 159 A C 0.314 177.870 177.584 -0.047 0.000 1.443 159 A CA 0.460 52.460 52.037 -0.063 0.000 0.833 159 A CB -1.873 17.105 19.000 -0.036 0.000 1.023 159 A HN 0.206 nan 8.150 nan 0.000 0.600 160 I N 0.474 121.003 120.570 -0.068 0.000 2.556 160 I HA 0.136 4.294 4.170 -0.020 0.000 0.284 160 I C 1.353 177.451 176.117 -0.032 0.000 1.114 160 I CA 0.249 61.520 61.300 -0.049 0.000 1.418 160 I CB -0.247 37.715 38.000 -0.062 0.000 1.394 160 I HN 0.458 nan 8.210 nan 0.000 0.552 161 N N 3.381 122.074 118.700 -0.011 0.000 2.732 161 N HA -0.169 4.559 4.740 -0.020 0.000 0.250 161 N C 1.210 176.682 175.510 -0.063 0.000 1.097 161 N CA 0.953 53.998 53.050 -0.008 0.000 0.812 161 N CB -0.877 37.633 38.487 0.038 0.000 1.148 161 N HN 0.472 nan 8.380 nan 0.000 0.572 162 V N 0.375 120.278 119.914 -0.018 0.000 2.283 162 V HA -0.187 3.921 4.120 -0.020 0.000 0.243 162 V C 2.347 178.471 176.094 0.050 0.000 1.039 162 V CA 2.343 64.662 62.300 0.033 0.000 1.016 162 V CB -0.320 31.563 31.823 0.099 0.000 0.650 162 V HN 0.308 nan 8.190 nan 0.000 0.449 163 E N 0.117 120.367 120.200 0.084 0.000 2.077 163 E HA -0.255 4.083 4.350 -0.020 0.000 0.193 163 E C 2.250 178.853 176.600 0.005 0.000 0.989 163 E CA 1.701 58.183 56.400 0.136 0.000 0.800 163 E CB -0.265 29.517 29.700 0.136 0.000 0.746 163 E HN 0.616 nan 8.360 nan 0.000 0.452 164 Q N -0.352 119.407 119.800 -0.068 0.000 2.002 164 Q HA -0.229 4.099 4.340 -0.020 0.000 0.204 164 Q C 2.148 177.862 176.000 -0.477 0.000 0.988 164 Q CA 1.975 57.690 55.803 -0.146 0.000 0.843 164 Q CB -0.395 28.315 28.738 -0.047 0.000 0.908 164 Q HN 0.378 nan 8.270 nan 0.000 0.420 165 A N -0.125 122.194 122.820 -0.834 0.000 1.917 165 A HA -0.209 4.100 4.320 -0.020 0.000 0.219 165 A C 1.799 178.878 177.584 -0.842 0.000 1.182 165 A CA 1.556 52.721 52.037 -1.453 0.000 0.633 165 A CB -1.000 17.371 19.000 -1.048 0.000 0.819 165 A HN 0.542 nan 8.150 nan 0.000 0.448 166 F N -0.300 119.295 119.950 -0.591 0.000 2.558 166 F HA -0.087 4.431 4.527 -0.015 0.000 0.298 166 F C 2.626 178.227 175.800 -0.330 0.000 1.119 166 F CA 0.943 58.586 58.000 -0.595 0.000 1.451 166 F CB 0.189 38.417 39.000 -1.287 0.000 1.091 166 F HN 0.225 nan 8.300 nan 0.000 0.563 167 Q N -0.353 119.395 119.800 -0.087 0.000 2.083 167 Q HA -0.098 4.230 4.340 -0.020 0.000 0.198 167 Q C 2.241 178.215 176.000 -0.044 0.000 0.969 167 Q CA 1.856 57.648 55.803 -0.018 0.000 0.838 167 Q CB -1.144 27.596 28.738 0.004 0.000 0.900 167 Q HN 0.296 nan 8.270 nan 0.000 0.436 168 T N 2.741 117.229 114.554 -0.110 0.000 2.720 168 T HA -0.110 4.229 4.350 -0.020 0.000 0.268 168 T C 2.034 176.703 174.700 -0.051 0.000 1.037 168 T CA 1.188 63.271 62.100 -0.029 0.000 1.144 168 T CB -0.206 68.707 68.868 0.074 0.000 0.864 168 T HN 0.145 nan 8.240 nan 0.000 0.444 169 I N 2.253 122.736 120.570 -0.145 0.000 2.091 169 I HA -0.225 3.933 4.170 -0.020 0.000 0.239 169 I C 3.065 179.155 176.117 -0.045 0.000 1.061 169 I CA 1.816 63.039 61.300 -0.129 0.000 1.317 169 I CB -1.800 36.054 38.000 -0.243 0.000 1.031 169 I HN 0.225 nan 8.210 nan 0.000 0.401 170 A N 0.888 123.709 122.820 0.002 0.000 1.917 170 A HA -0.272 4.037 4.320 -0.020 0.000 0.219 170 A C 2.580 180.173 177.584 0.015 0.000 1.182 170 A CA 2.339 54.402 52.037 0.043 0.000 0.633 170 A CB -0.802 18.247 19.000 0.082 0.000 0.819 170 A HN 0.487 nan 8.150 nan 0.000 0.448 171 R N -0.734 119.769 120.500 0.005 0.000 2.073 171 R HA -0.106 4.223 4.340 -0.020 0.000 0.229 171 R C 1.733 178.025 176.300 -0.014 0.000 1.120 171 R CA 1.588 57.690 56.100 0.005 0.000 0.967 171 R CB -0.279 30.031 30.300 0.016 0.000 0.862 171 R HN 0.495 nan 8.270 nan 0.000 0.436 172 N N 0.842 119.525 118.700 -0.029 0.000 2.216 172 N HA -0.073 4.655 4.740 -0.020 0.000 0.183 172 N C 1.537 176.980 175.510 -0.112 0.000 1.017 172 N CA 1.461 54.474 53.050 -0.062 0.000 0.861 172 N CB -0.379 38.072 38.487 -0.060 0.000 0.986 172 N HN 0.318 nan 8.380 nan 0.000 0.428 173 A N 0.425 123.181 122.820 -0.106 0.000 2.024 173 A HA -0.085 4.224 4.320 -0.020 0.000 0.220 173 A C 2.092 179.637 177.584 -0.064 0.000 1.164 173 A CA 0.918 52.889 52.037 -0.110 0.000 0.643 173 A CB -0.472 18.498 19.000 -0.050 0.000 0.806 173 A HN 0.221 nan 8.150 nan 0.000 0.451 174 L N -0.626 120.575 121.223 -0.037 0.000 2.095 174 L HA 0.025 4.353 4.340 -0.020 0.000 0.204 174 L C 2.128 178.984 176.870 -0.024 0.000 1.080 174 L CA 1.865 56.695 54.840 -0.016 0.000 0.759 174 L CB -0.632 41.426 42.059 -0.001 0.000 0.914 174 L HN 0.307 nan 8.230 nan 0.000 0.439 175 K N -0.681 119.698 120.400 -0.034 0.000 2.001 175 K HA -0.346 3.962 4.320 -0.020 0.000 0.223 175 K C 2.133 178.704 176.600 -0.049 0.000 1.055 175 K CA 2.340 58.605 56.287 -0.036 0.000 0.965 175 K CB -0.338 32.136 32.500 -0.043 0.000 0.730 175 K HN 0.294 nan 8.250 nan 0.000 0.449 176 Q N 1.105 120.849 119.800 -0.094 0.000 2.118 176 Q HA -0.261 4.068 4.340 -0.020 0.000 0.211 176 Q C 1.894 177.868 176.000 -0.042 0.000 0.998 176 Q CA 2.043 57.781 55.803 -0.108 0.000 0.872 176 Q CB -0.335 28.256 28.738 -0.246 0.000 0.925 176 Q HN 0.219 nan 8.270 nan 0.000 0.414 177 E N -0.512 119.670 120.200 -0.030 0.000 2.068 177 E HA -0.217 4.122 4.350 -0.020 0.000 0.207 177 E C 1.974 178.578 176.600 0.006 0.000 1.032 177 E CA 2.033 58.434 56.400 0.001 0.000 0.839 177 E CB -0.745 28.958 29.700 0.006 0.000 0.758 177 E HN 0.540 nan 8.360 nan 0.000 0.457 178 T N 2.083 116.636 114.554 -0.001 0.000 2.597 178 T HA -0.207 4.132 4.350 -0.020 0.000 0.267 178 T C 1.552 176.257 174.700 0.007 0.000 1.053 178 T CA 1.950 64.052 62.100 0.003 0.000 1.165 178 T CB -0.295 68.573 68.868 -0.000 0.000 0.863 178 T HN 0.236 nan 8.240 nan 0.000 0.427 179 E N 0.828 121.030 120.200 0.004 0.000 2.118 179 E HA -0.044 4.294 4.350 -0.020 0.000 0.195 179 E C 1.433 178.046 176.600 0.022 0.000 0.992 179 E CA 0.458 56.865 56.400 0.012 0.000 0.804 179 E CB -0.892 28.814 29.700 0.010 0.000 0.741 179 E HN 0.344 nan 8.360 nan 0.000 0.458 180 V N 0.000 119.930 119.914 0.027 0.000 2.409 180 V HA 0.000 4.108 4.120 -0.020 0.000 0.244 180 V CA 0.000 62.321 62.300 0.035 0.000 1.235 180 V CB 0.000 31.853 31.823 0.049 0.000 1.184 180 V HN 0.000 nan 8.190 nan 0.000 0.556