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 1xnk_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLTSSATGTH NGYYYSFWTD GQGNIRFNLE SGGQYSVTWS GNGNWVGGKG DATA SEQUENCE WNPGTDNRVI NYTADYRPNG NSYLAVYGWT RNPLIEYYVV ESFGTYDPST DATA SEQUENCE GATRMGSVTT DGGTYNIYRT QRVNAPSIEG TKTFYQYWSV RTSKRTGGTV DATA SEQUENCE TMANHFNAWR QAGLQLGSHD YQIVATEGYY SSGSATVNVG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.628 174.700 -0.120 0.000 1.109 2 T CA 0.000 62.023 62.100 -0.129 0.000 1.349 2 T CB 0.000 68.810 68.868 -0.097 0.000 0.612 3 L N 2.561 123.701 121.223 -0.139 0.000 2.417 3 L HA 0.483 4.860 4.340 0.061 0.000 0.268 3 L C 1.689 178.527 176.870 -0.053 0.000 1.158 3 L CA -0.374 54.401 54.840 -0.108 0.000 0.819 3 L CB 0.812 42.760 42.059 -0.185 0.000 1.112 3 L HN 0.982 nan 8.230 nan 0.000 0.458 4 T N -3.369 111.184 114.554 -0.001 0.000 3.040 4 T HA 0.215 4.602 4.350 0.061 0.000 0.266 4 T C 0.351 175.076 174.700 0.041 0.000 1.005 4 T CA -0.177 61.929 62.100 0.011 0.000 0.906 4 T CB 0.475 69.338 68.868 -0.007 0.000 1.082 4 T HN 0.503 nan 8.240 nan 0.000 0.531 5 S N -0.350 115.405 115.700 0.092 0.000 2.655 5 S HA 0.509 5.016 4.470 0.061 0.000 0.266 5 S C -1.181 173.464 174.600 0.075 0.000 1.149 5 S CA -0.597 57.630 58.200 0.045 0.000 0.818 5 S CB 1.092 64.283 63.200 -0.016 0.000 1.130 5 S HN 0.262 nan 8.310 nan 0.000 0.476 6 S N 0.967 116.578 115.700 -0.148 0.000 2.558 6 S HA 0.559 5.066 4.470 0.061 0.000 0.291 6 S C 0.038 174.633 174.600 -0.009 0.000 1.306 6 S CA 0.506 58.570 58.200 -0.227 0.000 1.056 6 S CB 0.363 63.372 63.200 -0.319 0.000 0.836 6 S HN 1.196 nan 8.310 nan 0.000 0.504 7 A N 2.105 124.960 122.820 0.058 0.000 2.608 7 A HA 0.794 5.150 4.320 0.061 0.000 0.292 7 A C -0.351 177.227 177.584 -0.011 0.000 1.066 7 A CA -0.678 51.404 52.037 0.075 0.000 0.676 7 A CB 1.368 20.472 19.000 0.174 0.000 1.277 7 A HN 0.879 nan 8.150 nan 0.000 0.413 8 T N -1.704 112.738 114.554 -0.187 0.000 2.841 8 T HA 0.995 5.382 4.350 0.061 0.000 0.296 8 T C 0.114 174.249 174.700 -0.942 0.000 1.166 8 T CA 0.086 61.794 62.100 -0.653 0.000 1.007 8 T CB 1.462 70.103 68.868 -0.379 0.000 1.253 8 T HN 2.693 nan 8.240 nan 0.000 0.511 9 G N -0.350 107.580 108.800 -1.449 0.000 2.351 9 G HA2 0.442 4.439 3.960 0.061 0.000 0.279 9 G HA3 0.442 4.439 3.960 0.061 0.000 0.279 9 G C -1.105 173.327 174.900 -0.780 0.000 1.297 9 G CA -0.029 44.553 45.100 -0.863 0.000 0.886 9 G HN 1.100 nan 8.290 nan 0.000 0.493 10 T N -1.244 113.254 114.554 -0.093 0.000 2.876 10 T HA 0.645 5.032 4.350 0.061 0.000 0.289 10 T C -1.533 173.420 174.700 0.422 0.000 1.014 10 T CA -0.358 61.845 62.100 0.170 0.000 0.986 10 T CB 1.457 70.411 68.868 0.143 0.000 1.021 10 T HN 1.085 nan 8.240 nan 0.000 0.458 11 H N 3.701 122.960 119.070 0.315 0.000 2.840 11 H HA 0.438 5.032 4.556 0.063 0.000 0.340 11 H C 0.202 175.648 175.328 0.195 0.000 1.004 11 H CA -0.346 55.828 56.048 0.210 0.000 1.288 11 H CB 0.434 30.255 29.762 0.098 0.000 1.607 11 H HN 0.725 nan 8.280 nan 0.000 0.522 12 N N 3.865 122.440 118.700 -0.208 0.000 2.721 12 N HA -0.196 4.581 4.740 0.061 0.000 0.249 12 N C 1.015 176.566 175.510 0.070 0.000 1.072 12 N CA 1.730 54.709 53.050 -0.117 0.000 0.710 12 N CB -1.294 37.068 38.487 -0.209 0.000 0.993 12 N HN 1.189 nan 8.380 nan 0.000 0.547 13 G N -2.339 106.477 108.800 0.027 0.000 2.199 13 G HA2 -0.350 3.646 3.960 0.061 0.000 0.254 13 G HA3 -0.350 3.646 3.960 0.061 0.000 0.254 13 G C -0.286 174.458 174.900 -0.260 0.000 0.982 13 G CA 0.475 45.517 45.100 -0.096 0.000 0.632 13 G HN 0.451 nan 8.290 nan 0.000 0.529 14 Y N -0.353 119.957 120.300 0.016 0.000 2.352 14 Y HA 0.610 5.186 4.550 0.044 0.000 0.339 14 Y C 0.421 176.365 175.900 0.072 0.000 0.992 14 Y CA -1.442 56.627 58.100 -0.051 0.000 1.100 14 Y CB 1.043 39.444 38.460 -0.097 0.000 1.192 14 Y HN 0.239 nan 8.280 nan 0.000 0.458 15 Y N 4.862 125.178 120.300 0.027 0.000 2.480 15 Y HA 0.266 4.851 4.550 0.058 0.000 0.338 15 Y C -0.872 175.078 175.900 0.084 0.000 1.220 15 Y CA -0.727 57.381 58.100 0.014 0.000 1.430 15 Y CB 0.273 38.726 38.460 -0.012 0.000 1.311 15 Y HN 0.530 nan 8.280 nan 0.000 0.575 16 Y N 1.762 121.605 120.300 -0.761 0.000 2.492 16 Y HA 0.670 5.255 4.550 0.058 0.000 0.346 16 Y C -1.212 174.159 175.900 -0.882 0.000 0.997 16 Y CA -1.317 56.446 58.100 -0.562 0.000 1.025 16 Y CB 1.459 39.764 38.460 -0.258 0.000 1.263 16 Y HN 0.549 nan 8.280 nan 0.000 0.454 17 S N 4.095 119.540 115.700 -0.426 0.000 2.571 17 S HA 0.735 5.241 4.470 0.061 0.000 0.284 17 S C -2.228 172.290 174.600 -0.135 0.000 1.128 17 S CA -0.480 57.486 58.200 -0.390 0.000 0.970 17 S CB 0.804 63.643 63.200 -0.601 0.000 1.039 17 S HN 0.722 nan 8.310 nan 0.000 0.485 18 F N 5.366 125.154 119.950 -0.271 0.000 2.562 18 F HA 0.730 5.293 4.527 0.061 0.000 0.319 18 F C -1.768 174.006 175.800 -0.042 0.000 1.154 18 F CA -1.038 56.760 58.000 -0.337 0.000 0.931 18 F CB 1.102 39.672 39.000 -0.716 0.000 1.198 18 F HN 0.747 nan 8.300 nan 0.000 0.444 19 W N 6.759 127.724 121.300 -0.557 0.000 2.656 19 W HA 0.640 5.336 4.660 0.060 0.000 0.327 19 W C -1.520 174.644 176.519 -0.592 0.000 1.041 19 W CA -0.560 56.507 57.345 -0.465 0.000 1.229 19 W CB 1.959 31.350 29.460 -0.114 0.000 1.397 19 W HN 0.736 nan 8.180 nan 0.000 0.479 20 T N 3.936 117.651 114.554 -1.397 0.000 2.916 20 T HA 0.145 4.532 4.350 0.061 0.000 0.305 20 T C 0.032 173.950 174.700 -1.304 0.000 1.119 20 T CA -0.472 60.987 62.100 -1.067 0.000 1.008 20 T CB 1.180 69.599 68.868 -0.748 0.000 1.129 20 T HN 0.542 nan 8.240 nan 0.000 0.480 21 D N 1.688 121.585 120.400 -0.840 0.000 2.319 21 D HA 0.200 4.877 4.640 0.061 0.000 0.230 21 D C 1.488 177.624 176.300 -0.273 0.000 1.094 21 D CA 0.657 54.344 54.000 -0.522 0.000 0.856 21 D CB -0.580 40.153 40.800 -0.112 0.000 0.915 21 D HN 1.141 nan 8.370 nan 0.000 0.517 22 G N -0.005 108.621 108.800 -0.290 0.000 2.189 22 G HA2 -0.297 3.700 3.960 0.061 0.000 0.267 22 G HA3 -0.297 3.700 3.960 0.061 0.000 0.267 22 G C 0.216 175.059 174.900 -0.096 0.000 0.975 22 G CA 0.322 45.322 45.100 -0.167 0.000 0.644 22 G HN 0.431 nan 8.290 nan 0.000 0.537 23 Q N 0.038 119.789 119.800 -0.082 0.000 2.212 23 Q HA 0.611 4.988 4.340 0.061 0.000 0.238 23 Q C 0.992 176.952 176.000 -0.067 0.000 0.955 23 Q CA 0.389 56.151 55.803 -0.069 0.000 0.906 23 Q CB 0.991 29.684 28.738 -0.075 0.000 1.215 23 Q HN 1.623 nan 8.270 nan 0.000 0.478 24 G N 1.815 110.564 108.800 -0.085 0.000 2.697 24 G HA2 -0.228 3.769 3.960 0.061 0.000 0.240 24 G HA3 -0.228 3.769 3.960 0.061 0.000 0.240 24 G C -0.696 174.188 174.900 -0.026 0.000 1.346 24 G CA -0.551 44.509 45.100 -0.066 0.000 0.887 24 G HN 0.616 nan 8.290 nan 0.000 0.569 25 N N -0.139 118.562 118.700 0.002 0.000 2.400 25 N HA 0.711 5.488 4.740 0.061 0.000 0.288 25 N C -0.375 175.151 175.510 0.027 0.000 1.024 25 N CA -0.145 52.907 53.050 0.003 0.000 0.894 25 N CB 2.248 40.733 38.487 -0.004 0.000 1.173 25 N HN 0.859 nan 8.380 nan 0.000 0.487 26 I N 0.615 121.178 120.570 -0.011 0.000 2.785 26 I HA 0.311 4.518 4.170 0.061 0.000 0.293 26 I C -1.514 174.561 176.117 -0.070 0.000 1.446 26 I CA -0.627 60.642 61.300 -0.051 0.000 1.028 26 I CB 1.836 39.733 38.000 -0.173 0.000 1.349 26 I HN 0.348 nan 8.210 nan 0.000 0.438 27 R N 6.627 127.069 120.500 -0.097 0.000 2.468 27 R HA 0.360 4.736 4.340 0.061 0.000 0.302 27 R C -1.696 174.496 176.300 -0.180 0.000 1.041 27 R CA -0.569 55.461 56.100 -0.117 0.000 0.899 27 R CB 1.935 32.184 30.300 -0.085 0.000 1.167 27 R HN 0.434 nan 8.270 nan 0.000 0.483 28 F N 3.756 123.428 119.950 -0.464 0.000 2.385 28 F HA 0.377 4.940 4.527 0.060 0.000 0.360 28 F C -0.445 175.109 175.800 -0.410 0.000 1.122 28 F CA -0.627 57.028 58.000 -0.575 0.000 1.090 28 F CB 0.900 39.145 39.000 -1.257 0.000 1.150 28 F HN 0.330 nan 8.300 nan 0.000 0.472 29 N N 7.692 126.137 118.700 -0.425 0.000 2.392 29 N HA 0.354 5.131 4.740 0.061 0.000 0.283 29 N C -1.075 174.269 175.510 -0.276 0.000 1.003 29 N CA -0.521 52.366 53.050 -0.271 0.000 0.892 29 N CB 2.444 40.811 38.487 -0.201 0.000 1.193 29 N HN 0.545 nan 8.380 nan 0.000 0.487 30 L N 1.837 122.904 121.223 -0.260 0.000 2.331 30 L HA 0.303 4.679 4.340 0.061 0.000 0.278 30 L C 0.860 177.658 176.870 -0.121 0.000 1.106 30 L CA 0.036 54.700 54.840 -0.295 0.000 0.824 30 L CB 0.571 42.148 42.059 -0.803 0.000 1.142 30 L HN 0.409 nan 8.230 nan 0.000 0.443 31 E N 1.020 121.254 120.200 0.056 0.000 2.449 31 E HA 0.303 4.690 4.350 0.061 0.000 0.254 31 E C -0.924 175.769 176.600 0.155 0.000 0.907 31 E CA -0.944 55.514 56.400 0.096 0.000 0.840 31 E CB 1.574 31.274 29.700 -0.001 0.000 1.459 31 E HN 0.487 nan 8.360 nan 0.000 0.407 32 S N -0.240 115.499 115.700 0.064 0.000 2.558 32 S HA 0.274 4.781 4.470 0.061 0.000 0.291 32 S C 0.824 175.425 174.600 0.002 0.000 1.306 32 S CA 0.934 59.146 58.200 0.021 0.000 1.056 32 S CB -0.365 62.840 63.200 0.009 0.000 0.836 32 S HN 0.757 nan 8.310 nan 0.000 0.504 33 G N 4.204 113.002 108.800 -0.004 0.000 2.611 33 G HA2 -0.257 3.739 3.960 0.061 0.000 0.301 33 G HA3 -0.257 3.739 3.960 0.061 0.000 0.301 33 G C 0.721 175.587 174.900 -0.057 0.000 1.233 33 G CA 0.295 45.418 45.100 0.038 0.000 0.993 33 G HN 1.763 nan 8.290 nan 0.000 0.553 34 G N 0.296 108.879 108.800 -0.360 0.000 3.440 34 G HA2 0.456 4.453 3.960 0.061 0.000 0.263 34 G HA3 0.456 4.453 3.960 0.061 0.000 0.263 34 G C 0.481 175.187 174.900 -0.324 0.000 1.236 34 G CA 1.119 45.681 45.100 -0.897 0.000 0.927 34 G HN 0.778 nan 8.290 nan 0.000 0.530 35 Q N 0.208 119.933 119.800 -0.124 0.000 2.226 35 Q HA 0.615 4.992 4.340 0.061 0.000 0.256 35 Q C -1.165 174.857 176.000 0.037 0.000 0.962 35 Q CA -1.090 54.666 55.803 -0.078 0.000 0.887 35 Q CB 1.354 30.041 28.738 -0.085 0.000 1.282 35 Q HN 0.386 nan 8.270 nan 0.000 0.449 36 Y N -1.631 118.597 120.300 -0.120 0.000 2.581 36 Y HA 0.718 5.303 4.550 0.059 0.000 0.337 36 Y C -1.547 174.191 175.900 -0.271 0.000 1.108 36 Y CA -0.987 56.968 58.100 -0.243 0.000 1.033 36 Y CB 1.447 39.720 38.460 -0.311 0.000 1.318 36 Y HN 0.438 nan 8.280 nan 0.000 0.459 37 S N 1.477 117.039 115.700 -0.229 0.000 2.548 37 S HA 0.781 5.288 4.470 0.061 0.000 0.286 37 S C -1.723 172.720 174.600 -0.261 0.000 1.098 37 S CA -0.785 57.292 58.200 -0.205 0.000 0.930 37 S CB 1.961 65.076 63.200 -0.141 0.000 1.070 37 S HN 0.959 nan 8.310 nan 0.000 0.480 38 V N 2.602 122.469 119.914 -0.078 0.000 2.808 38 V HA 0.757 4.913 4.120 0.061 0.000 0.308 38 V C -1.301 174.936 176.094 0.238 0.000 1.099 38 V CA -0.052 62.226 62.300 -0.038 0.000 0.920 38 V CB 2.277 34.060 31.823 -0.066 0.000 1.014 38 V HN 0.889 nan 8.190 nan 0.000 0.425 39 T N 6.973 121.622 114.554 0.157 0.000 2.841 39 T HA 0.717 5.104 4.350 0.061 0.000 0.285 39 T C -1.178 173.646 174.700 0.207 0.000 0.991 39 T CA -0.159 62.018 62.100 0.128 0.000 0.966 39 T CB 1.033 69.889 68.868 -0.019 0.000 0.962 39 T HN 0.972 nan 8.240 nan 0.000 0.438 40 W N 1.922 123.195 121.300 -0.045 0.000 3.042 40 W HA 0.805 5.501 4.660 0.060 0.000 0.342 40 W C -0.831 175.697 176.519 0.016 0.000 1.240 40 W CA -1.007 56.308 57.345 -0.050 0.000 1.166 40 W CB 0.734 30.151 29.460 -0.071 0.000 1.469 40 W HN 0.804 nan 8.180 nan 0.000 0.579 41 S N 0.816 116.599 115.700 0.140 0.000 2.636 41 S HA 0.804 5.311 4.470 0.061 0.000 0.266 41 S C -0.041 174.604 174.600 0.074 0.000 1.147 41 S CA -0.090 58.130 58.200 0.034 0.000 0.815 41 S CB 0.622 63.787 63.200 -0.059 0.000 1.119 41 S HN 2.767 nan 8.310 nan 0.000 0.470 42 G N 1.401 110.208 108.800 0.010 0.000 2.615 42 G HA2 -0.119 3.878 3.960 0.061 0.000 0.218 42 G HA3 -0.119 3.878 3.960 0.061 0.000 0.218 42 G C -0.844 173.950 174.900 -0.176 0.000 1.339 42 G CA -0.115 44.950 45.100 -0.059 0.000 0.884 42 G HN 1.155 nan 8.290 nan 0.000 0.559 43 N N 1.821 120.297 118.700 -0.373 0.000 2.920 43 N HA 0.424 5.201 4.740 0.061 0.000 0.310 43 N C 0.679 175.744 175.510 -0.741 0.000 1.384 43 N CA 0.706 53.161 53.050 -0.992 0.000 1.083 43 N CB 0.584 38.377 38.487 -1.156 0.000 1.389 43 N HN 0.968 nan 8.380 nan 0.000 0.521 44 G N 0.048 108.672 108.800 -0.293 0.000 2.477 44 G HA2 0.293 4.289 3.960 0.061 0.000 0.304 44 G HA3 0.293 4.289 3.960 0.061 0.000 0.304 44 G C -0.461 174.505 174.900 0.110 0.000 1.175 44 G CA -0.647 44.434 45.100 -0.031 0.000 0.907 44 G HN 0.347 nan 8.290 nan 0.000 0.509 45 N N 0.130 118.989 118.700 0.265 0.000 2.504 45 N HA 0.440 5.217 4.740 0.061 0.000 0.280 45 N C -0.965 174.806 175.510 0.435 0.000 1.052 45 N CA -0.875 52.441 53.050 0.443 0.000 0.887 45 N CB 1.381 40.237 38.487 0.615 0.000 1.323 45 N HN 0.699 nan 8.380 nan 0.000 0.509 46 W N 2.450 123.870 121.300 0.199 0.000 3.066 46 W HA 0.672 5.367 4.660 0.059 0.000 0.330 46 W C -2.384 174.221 176.519 0.144 0.000 1.253 46 W CA -0.825 56.601 57.345 0.135 0.000 1.187 46 W CB 0.535 29.982 29.460 -0.022 0.000 1.434 46 W HN 0.127 nan 8.180 nan 0.000 0.572 47 V N 1.614 121.672 119.914 0.240 0.000 2.852 47 V HA 0.865 5.022 4.120 0.061 0.000 0.300 47 V C -0.723 175.556 176.094 0.308 0.000 1.205 47 V CA 0.413 62.709 62.300 -0.007 0.000 0.940 47 V CB 1.425 33.121 31.823 -0.211 0.000 1.047 47 V HN 1.392 nan 8.190 nan 0.000 0.429 48 G N 2.940 111.969 108.800 0.383 0.000 2.646 48 G HA2 0.903 4.900 3.960 0.061 0.000 0.291 48 G HA3 0.903 4.900 3.960 0.061 0.000 0.291 48 G C -0.469 174.547 174.900 0.194 0.000 1.445 48 G CA 0.074 45.336 45.100 0.270 0.000 0.814 48 G HN 1.737 nan 8.290 nan 0.000 0.495 49 G N -0.729 108.046 108.800 -0.043 0.000 2.340 49 G HA2 0.562 4.559 3.960 0.061 0.000 0.299 49 G HA3 0.562 4.559 3.960 0.061 0.000 0.299 49 G C -1.781 173.044 174.900 -0.124 0.000 1.291 49 G CA -0.806 44.104 45.100 -0.317 0.000 0.841 49 G HN 0.585 nan 8.290 nan 0.000 0.500 50 K N -0.734 119.689 120.400 0.039 0.000 2.259 50 K HA 0.768 5.124 4.320 0.061 0.000 0.249 50 K C 0.231 176.864 176.600 0.054 0.000 0.942 50 K CA -0.008 56.344 56.287 0.108 0.000 0.816 50 K CB 2.200 34.782 32.500 0.137 0.000 1.155 50 K HN 1.112 nan 8.250 nan 0.000 0.428 51 G N 1.102 109.885 108.800 -0.029 0.000 2.649 51 G HA2 0.213 4.209 3.960 0.061 0.000 0.078 51 G HA3 0.213 4.209 3.960 0.061 0.000 0.078 51 G C -1.705 172.843 174.900 -0.586 0.000 1.110 51 G CA -0.588 44.248 45.100 -0.441 0.000 1.269 51 G HN 0.504 nan 8.290 nan 0.000 0.581 52 W N -0.063 121.433 121.300 0.327 0.000 3.031 52 W HA 0.702 5.387 4.660 0.041 0.000 0.337 52 W C -1.125 175.400 176.519 0.010 0.000 1.187 52 W CA -0.544 56.911 57.345 0.183 0.000 1.166 52 W CB 2.203 31.731 29.460 0.114 0.000 1.437 52 W HN 0.495 nan 8.180 nan 0.000 0.551 53 N N 2.197 120.947 118.700 0.084 0.000 2.616 53 N HA 0.310 5.087 4.740 0.061 0.000 0.281 53 N C -2.639 172.841 175.510 -0.050 0.000 1.145 53 N CA -0.946 51.987 53.050 -0.195 0.000 0.919 53 N CB 1.826 39.767 38.487 -0.911 0.000 1.509 53 N HN 0.032 nan 8.380 nan 0.000 0.537 54 P HA 0.406 nan 4.420 nan 0.000 0.276 54 P C 0.406 177.748 177.300 0.071 0.000 1.244 54 P CA -0.330 62.787 63.100 0.029 0.000 0.801 54 P CB 0.845 32.567 31.700 0.038 0.000 1.006 55 G N 0.256 109.097 108.800 0.069 0.000 2.616 55 G HA2 0.537 4.534 3.960 0.061 0.000 0.268 55 G HA3 0.537 4.534 3.960 0.061 0.000 0.268 55 G C -0.313 174.404 174.900 -0.305 0.000 1.213 55 G CA -0.218 44.861 45.100 -0.036 0.000 0.926 55 G HN 0.803 nan 8.290 nan 0.000 0.523 56 T N -2.866 111.449 114.554 -0.397 0.000 2.901 56 T HA 0.391 4.778 4.350 0.061 0.000 0.293 56 T C 0.118 174.649 174.700 -0.282 0.000 1.084 56 T CA -0.686 61.210 62.100 -0.340 0.000 1.008 56 T CB 2.243 71.006 68.868 -0.175 0.000 1.170 56 T HN 0.233 nan 8.240 nan 0.000 0.509 57 D N 0.459 120.817 120.400 -0.071 0.000 2.219 57 D HA -0.025 4.652 4.640 0.061 0.000 0.205 57 D C 0.799 177.182 176.300 0.138 0.000 0.970 57 D CA 0.914 54.996 54.000 0.136 0.000 0.851 57 D CB 0.085 40.944 40.800 0.098 0.000 0.943 57 D HN 0.540 nan 8.370 nan 0.000 0.488 58 N N 0.440 119.143 118.700 0.005 0.000 2.282 58 N HA 0.030 4.807 4.740 0.061 0.000 0.240 58 N C 0.125 175.576 175.510 -0.098 0.000 1.182 58 N CA -0.190 52.837 53.050 -0.038 0.000 0.874 58 N CB 1.480 39.944 38.487 -0.038 0.000 1.126 58 N HN 0.103 nan 8.380 nan 0.000 0.516 59 R N 1.034 121.448 120.500 -0.143 0.000 2.590 59 R HA 0.226 4.603 4.340 0.061 0.000 0.274 59 R C -0.642 175.548 176.300 -0.182 0.000 1.061 59 R CA 0.083 56.041 56.100 -0.236 0.000 1.081 59 R CB 0.652 30.713 30.300 -0.398 0.000 0.984 59 R HN -0.238 nan 8.270 nan 0.000 0.448 60 V N 7.238 127.060 119.914 -0.153 0.000 2.326 60 V HA 0.294 4.451 4.120 0.061 0.000 0.281 60 V C 0.113 176.195 176.094 -0.020 0.000 1.015 60 V CA -0.581 61.678 62.300 -0.068 0.000 0.823 60 V CB 1.129 32.931 31.823 -0.035 0.000 1.009 60 V HN 0.677 nan 8.190 nan 0.000 0.436 61 I N 5.125 125.724 120.570 0.048 0.000 2.396 61 I HA 0.411 4.618 4.170 0.061 0.000 0.292 61 I C -0.114 176.170 176.117 0.278 0.000 0.999 61 I CA -0.230 61.194 61.300 0.208 0.000 1.310 61 I CB 1.066 39.237 38.000 0.284 0.000 1.404 61 I HN 0.523 nan 8.210 nan 0.000 0.496 62 N N 6.632 125.525 118.700 0.322 0.000 2.399 62 N HA 0.453 5.230 4.740 0.061 0.000 0.280 62 N C -1.245 174.457 175.510 0.321 0.000 1.008 62 N CA -0.492 52.709 53.050 0.253 0.000 0.894 62 N CB 2.039 40.626 38.487 0.166 0.000 1.273 62 N HN 0.522 nan 8.380 nan 0.000 0.486 63 Y N -1.354 119.026 120.300 0.133 0.000 2.615 63 Y HA 0.787 5.372 4.550 0.058 0.000 0.341 63 Y C -0.647 175.296 175.900 0.073 0.000 1.089 63 Y CA -1.039 57.124 58.100 0.106 0.000 1.049 63 Y CB 1.079 39.615 38.460 0.127 0.000 1.296 63 Y HN 0.374 nan 8.280 nan 0.000 0.470 64 T N -0.281 114.261 114.554 -0.020 0.000 2.903 64 T HA 0.964 5.350 4.350 0.061 0.000 0.299 64 T C -1.004 173.752 174.700 0.093 0.000 1.093 64 T CA -0.297 61.747 62.100 -0.094 0.000 1.002 64 T CB 1.571 70.408 68.868 -0.052 0.000 1.127 64 T HN 1.780 nan 8.240 nan 0.000 0.488 65 A N 1.249 124.124 122.820 0.091 0.000 2.566 65 A HA 0.646 5.002 4.320 0.061 0.000 0.297 65 A C -1.681 175.984 177.584 0.136 0.000 1.059 65 A CA -0.756 51.364 52.037 0.138 0.000 0.691 65 A CB 1.794 20.940 19.000 0.244 0.000 1.282 65 A HN 0.849 nan 8.150 nan 0.000 0.401 66 D N 1.384 121.858 120.400 0.123 0.000 2.473 66 D HA 0.386 5.063 4.640 0.061 0.000 0.226 66 D C -1.650 174.785 176.300 0.225 0.000 1.089 66 D CA 0.148 54.225 54.000 0.127 0.000 0.883 66 D CB 0.483 41.320 40.800 0.062 0.000 1.029 66 D HN 0.403 nan 8.370 nan 0.000 0.517 67 Y N 3.770 124.137 120.300 0.111 0.000 2.334 67 Y HA 0.420 5.008 4.550 0.063 0.000 0.336 67 Y C -0.549 175.433 175.900 0.137 0.000 0.960 67 Y CA -0.912 57.288 58.100 0.166 0.000 1.164 67 Y CB 0.790 39.372 38.460 0.205 0.000 1.155 67 Y HN 0.201 nan 8.280 nan 0.000 0.478 68 R N 7.852 128.261 120.500 -0.152 0.000 2.547 68 R HA 0.308 4.685 4.340 0.061 0.000 0.280 68 R C -2.942 173.160 176.300 -0.330 0.000 1.630 68 R CA -1.686 54.268 56.100 -0.243 0.000 1.470 68 R CB 0.973 31.196 30.300 -0.130 0.000 1.178 68 R HN 0.445 nan 8.270 nan 0.000 0.591 69 P HA 0.225 nan 4.420 nan 0.000 0.282 69 P C -1.006 176.236 177.300 -0.096 0.000 1.259 69 P CA -0.674 62.314 63.100 -0.186 0.000 0.826 69 P CB 1.216 32.816 31.700 -0.165 0.000 1.064 70 N N 0.536 119.231 118.700 -0.008 0.000 2.609 70 N HA 0.466 5.242 4.740 0.061 0.000 0.268 70 N C 0.295 175.866 175.510 0.102 0.000 1.106 70 N CA 0.112 53.166 53.050 0.007 0.000 0.823 70 N CB 1.611 40.062 38.487 -0.059 0.000 1.263 70 N HN 0.864 nan 8.380 nan 0.000 0.533 71 G N 2.124 111.002 108.800 0.130 0.000 2.378 71 G HA2 -0.241 3.756 3.960 0.061 0.000 0.198 71 G HA3 -0.241 3.756 3.960 0.061 0.000 0.198 71 G C -0.758 174.275 174.900 0.221 0.000 1.223 71 G CA -0.874 44.328 45.100 0.170 0.000 1.088 71 G HN 0.508 nan 8.290 nan 0.000 0.530 72 N N 0.817 119.648 118.700 0.219 0.000 2.415 72 N HA 0.522 5.299 4.740 0.061 0.000 0.250 72 N C -0.267 175.301 175.510 0.097 0.000 1.127 72 N CA 0.967 54.137 53.050 0.200 0.000 0.945 72 N CB 0.699 39.286 38.487 0.166 0.000 1.196 72 N HN 1.014 nan 8.380 nan 0.000 0.499 73 S N 3.144 118.914 115.700 0.118 0.000 2.556 73 S HA 0.650 5.157 4.470 0.061 0.000 0.271 73 S C -1.869 172.884 174.600 0.255 0.000 1.135 73 S CA -0.590 57.657 58.200 0.078 0.000 0.858 73 S CB 0.395 63.856 63.200 0.435 0.000 1.114 73 S HN 0.335 nan 8.310 nan 0.000 0.468 74 Y N 1.438 121.932 120.300 0.324 0.000 2.545 74 Y HA 0.764 5.350 4.550 0.060 0.000 0.348 74 Y C -0.662 175.291 175.900 0.087 0.000 1.002 74 Y CA -1.365 56.910 58.100 0.292 0.000 1.039 74 Y CB 1.430 40.021 38.460 0.218 0.000 1.271 74 Y HN 0.580 nan 8.280 nan 0.000 0.467 75 L N 2.216 123.495 121.223 0.093 0.000 2.372 75 L HA 0.969 5.346 4.340 0.061 0.000 0.274 75 L C -0.955 175.946 176.870 0.051 0.000 0.988 75 L CA -0.472 54.244 54.840 -0.206 0.000 0.833 75 L CB 0.745 42.392 42.059 -0.687 0.000 1.236 75 L HN 0.785 nan 8.230 nan 0.000 0.410 76 A N 3.770 126.650 122.820 0.100 0.000 2.608 76 A HA 0.680 5.037 4.320 0.061 0.000 0.292 76 A C -1.569 176.102 177.584 0.145 0.000 1.066 76 A CA -0.626 51.508 52.037 0.162 0.000 0.676 76 A CB 1.163 20.372 19.000 0.349 0.000 1.277 76 A HN 0.372 nan 8.150 nan 0.000 0.413 77 V N 1.543 121.534 119.914 0.129 0.000 2.555 77 V HA 0.387 4.544 4.120 0.061 0.000 0.286 77 V C -0.467 175.761 176.094 0.223 0.000 1.044 77 V CA 0.405 62.805 62.300 0.166 0.000 1.026 77 V CB 0.630 32.530 31.823 0.129 0.000 0.981 77 V HN 0.860 nan 8.190 nan 0.000 0.480 78 Y N 3.651 123.945 120.300 -0.010 0.000 2.457 78 Y HA 0.796 5.381 4.550 0.059 0.000 0.343 78 Y C 0.056 175.715 175.900 -0.401 0.000 0.994 78 Y CA -0.173 57.721 58.100 -0.344 0.000 1.031 78 Y CB 2.038 40.319 38.460 -0.298 0.000 1.246 78 Y HN 0.782 nan 8.280 nan 0.000 0.449 79 G N 2.515 110.294 108.800 -1.702 0.000 2.548 79 G HA2 0.492 4.489 3.960 0.061 0.000 0.301 79 G HA3 0.492 4.489 3.960 0.061 0.000 0.301 79 G C -2.513 171.325 174.900 -1.769 0.000 1.349 79 G CA -0.877 43.306 45.100 -1.529 0.000 0.792 79 G HN 0.569 nan 8.290 nan 0.000 0.481 80 W N -0.621 120.061 121.300 -1.031 0.000 3.031 80 W HA 0.708 5.403 4.660 0.059 0.000 0.337 80 W C 0.154 176.516 176.519 -0.261 0.000 1.187 80 W CA -0.299 56.646 57.345 -0.667 0.000 1.166 80 W CB 2.222 31.203 29.460 -0.799 0.000 1.437 80 W HN 0.792 nan 8.180 nan 0.000 0.551 81 T N -1.087 113.498 114.554 0.052 0.000 2.887 81 T HA 0.842 5.229 4.350 0.061 0.000 0.292 81 T C -0.811 173.852 174.700 -0.063 0.000 1.087 81 T CA -1.199 60.872 62.100 -0.048 0.000 1.009 81 T CB 2.225 71.003 68.868 -0.149 0.000 1.203 81 T HN 0.453 nan 8.240 nan 0.000 0.518 82 R N 0.716 121.157 120.500 -0.098 0.000 2.750 82 R HA 0.568 4.944 4.340 0.061 0.000 0.281 82 R C -0.774 175.478 176.300 -0.080 0.000 0.972 82 R CA -0.996 55.049 56.100 -0.092 0.000 0.912 82 R CB 1.196 31.432 30.300 -0.106 0.000 1.187 82 R HN 0.938 nan 8.270 nan 0.000 0.464 83 N N 1.643 120.308 118.700 -0.059 0.000 2.641 83 N HA -0.107 4.670 4.740 0.061 0.000 0.267 83 N C -2.526 172.961 175.510 -0.039 0.000 1.087 83 N CA 0.129 53.154 53.050 -0.042 0.000 0.731 83 N CB -0.255 38.205 38.487 -0.046 0.000 0.886 83 N HN 0.393 nan 8.380 nan 0.000 0.547 84 P HA 0.192 nan 4.420 nan 0.000 0.281 84 P C -0.242 177.046 177.300 -0.019 0.000 1.249 84 P CA -0.762 62.340 63.100 0.004 0.000 0.810 84 P CB 0.907 32.642 31.700 0.057 0.000 1.008 85 L N 3.589 124.807 121.223 -0.008 0.000 2.369 85 L HA 0.272 4.649 4.340 0.061 0.000 0.279 85 L C -0.594 176.276 176.870 -0.001 0.000 1.108 85 L CA 0.437 55.266 54.840 -0.019 0.000 0.852 85 L CB -0.795 41.242 42.059 -0.036 0.000 1.169 85 L HN 0.173 nan 8.230 nan 0.000 0.452 86 I N 4.651 125.186 120.570 -0.058 0.000 2.686 86 I HA 0.384 4.591 4.170 0.061 0.000 0.295 86 I C -0.446 175.408 176.117 -0.439 0.000 1.114 86 I CA -0.495 60.665 61.300 -0.233 0.000 1.038 86 I CB 1.977 39.736 38.000 -0.403 0.000 1.238 86 I HN 0.615 nan 8.210 nan 0.000 0.420 87 E N 5.774 125.533 120.200 -0.735 0.000 2.158 87 E HA 0.501 4.887 4.350 0.061 0.000 0.271 87 E C -1.805 174.274 176.600 -0.868 0.000 0.911 87 E CA -0.461 55.089 56.400 -1.417 0.000 0.767 87 E CB 1.578 30.319 29.700 -1.599 0.000 1.120 87 E HN 0.465 nan 8.360 nan 0.000 0.405 88 Y N 2.227 122.011 120.300 -0.860 0.000 2.570 88 Y HA 0.666 5.251 4.550 0.059 0.000 0.345 88 Y C -1.822 173.810 175.900 -0.447 0.000 1.014 88 Y CA -1.191 56.599 58.100 -0.517 0.000 1.063 88 Y CB 0.997 39.401 38.460 -0.093 0.000 1.272 88 Y HN 0.332 nan 8.280 nan 0.000 0.477 89 Y N 0.697 120.967 120.300 -0.050 0.000 2.504 89 Y HA 0.618 5.204 4.550 0.061 0.000 0.344 89 Y C -1.188 174.874 175.900 0.270 0.000 1.023 89 Y CA -1.432 56.702 58.100 0.056 0.000 1.020 89 Y CB 2.633 40.958 38.460 -0.225 0.000 1.282 89 Y HN 0.584 nan 8.280 nan 0.000 0.454 90 V N 4.140 124.279 119.914 0.374 0.000 2.305 90 V HA 0.263 4.419 4.120 0.061 0.000 0.275 90 V C -0.665 175.592 176.094 0.273 0.000 1.020 90 V CA -0.873 61.524 62.300 0.163 0.000 0.811 90 V CB 1.025 32.693 31.823 -0.259 0.000 1.031 90 V HN 0.569 nan 8.190 nan 0.000 0.439 91 V N 5.153 125.295 119.914 0.380 0.000 2.415 91 V HA 0.187 4.343 4.120 0.061 0.000 0.267 91 V C 1.299 177.629 176.094 0.393 0.000 1.042 91 V CA 0.058 62.572 62.300 0.355 0.000 1.000 91 V CB 0.811 32.801 31.823 0.279 0.000 1.015 91 V HN 0.821 nan 8.190 nan 0.000 0.478 92 E N 2.179 122.568 120.200 0.315 0.000 2.122 92 E HA 0.072 4.458 4.350 0.061 0.000 0.190 92 E C 0.860 177.608 176.600 0.247 0.000 0.977 92 E CA 0.552 57.133 56.400 0.301 0.000 0.820 92 E CB 0.640 30.502 29.700 0.271 0.000 0.770 92 E HN 0.620 nan 8.360 nan 0.000 0.462 93 S N -1.057 114.795 115.700 0.253 0.000 2.596 93 S HA 0.588 5.095 4.470 0.061 0.000 0.270 93 S C -1.728 173.140 174.600 0.447 0.000 1.155 93 S CA -0.854 57.490 58.200 0.240 0.000 0.827 93 S CB 0.820 64.180 63.200 0.266 0.000 1.130 93 S HN 0.097 nan 8.310 nan 0.000 0.467 94 F N -0.457 119.724 119.950 0.385 0.000 2.741 94 F HA 0.861 5.424 4.527 0.060 0.000 0.313 94 F C 0.368 176.383 175.800 0.359 0.000 1.153 94 F CA -0.454 57.819 58.000 0.454 0.000 0.931 94 F CB 0.418 39.650 39.000 0.387 0.000 1.335 94 F HN 0.729 nan 8.300 nan 0.000 0.460 95 G N 0.019 109.179 108.800 0.600 0.000 3.311 95 G HA2 0.320 4.317 3.960 0.061 0.000 0.169 95 G HA3 0.320 4.317 3.960 0.061 0.000 0.169 95 G C 0.804 175.943 174.900 0.399 0.000 1.852 95 G CA 0.331 45.645 45.100 0.356 0.000 1.010 95 G HN 1.087 nan 8.290 nan 0.000 0.530 96 T N -3.182 111.572 114.554 0.333 0.000 3.055 96 T HA 0.078 4.465 4.350 0.061 0.000 0.265 96 T C 0.358 175.280 174.700 0.370 0.000 1.111 96 T CA 0.589 62.866 62.100 0.295 0.000 1.118 96 T CB -0.178 68.815 68.868 0.208 0.000 0.909 96 T HN 0.207 nan 8.240 nan 0.000 0.501 97 Y N 2.265 122.717 120.300 0.253 0.000 2.328 97 Y HA 0.474 5.060 4.550 0.061 0.000 0.333 97 Y C -0.839 174.984 175.900 -0.128 0.000 0.958 97 Y CA -2.535 55.622 58.100 0.094 0.000 1.167 97 Y CB 1.094 39.596 38.460 0.069 0.000 1.151 97 Y HN -0.011 nan 8.280 nan 0.000 0.470 98 D N 8.911 128.808 120.400 -0.839 0.000 2.339 98 D HA 0.130 4.807 4.640 0.061 0.000 0.256 98 D C -1.745 173.594 176.300 -1.603 0.000 1.214 98 D CA -2.063 51.114 54.000 -1.372 0.000 0.877 98 D CB 1.758 42.044 40.800 -0.857 0.000 1.111 98 D HN 0.406 nan 8.370 nan 0.000 0.478 99 P HA -0.126 nan 4.420 nan 0.000 0.226 99 P C 0.754 177.115 177.300 -1.565 0.000 1.146 99 P CA 0.645 62.819 63.100 -1.542 0.000 0.773 99 P CB 0.144 30.729 31.700 -1.858 0.000 0.772 100 S N -2.596 112.263 115.700 -1.403 0.000 2.605 100 S HA 0.068 4.574 4.470 0.061 0.000 0.217 100 S C 0.739 174.785 174.600 -0.923 0.000 0.958 100 S CA -0.314 57.052 58.200 -1.390 0.000 0.919 100 S CB -1.294 60.648 63.200 -2.097 0.000 0.780 100 S HN -0.031 nan 8.310 nan 0.000 0.507 101 T N 2.995 117.089 114.554 -0.766 0.000 2.831 101 T HA 0.421 4.808 4.350 0.061 0.000 0.291 101 T C 1.393 175.932 174.700 -0.269 0.000 0.981 101 T CA 0.945 62.786 62.100 -0.432 0.000 1.174 101 T CB 0.031 68.707 68.868 -0.320 0.000 0.929 101 T HN 0.912 nan 8.240 nan 0.000 0.532 102 G N 2.411 111.102 108.800 -0.182 0.000 2.184 102 G HA2 -0.134 3.863 3.960 0.061 0.000 0.264 102 G HA3 -0.134 3.863 3.960 0.061 0.000 0.264 102 G C 0.309 175.151 174.900 -0.096 0.000 0.975 102 G CA 0.009 45.048 45.100 -0.102 0.000 0.642 102 G HN 1.166 nan 8.290 nan 0.000 0.536 103 A N -0.175 122.543 122.820 -0.170 0.000 2.304 103 A HA 0.711 5.068 4.320 0.061 0.000 0.271 103 A C 0.738 178.371 177.584 0.082 0.000 1.091 103 A CA 0.793 52.775 52.037 -0.091 0.000 0.812 103 A CB 0.459 19.299 19.000 -0.268 0.000 1.056 103 A HN 0.728 nan 8.150 nan 0.000 0.489 104 T N 2.127 116.746 114.554 0.108 0.000 2.752 104 T HA 0.241 4.628 4.350 0.061 0.000 0.295 104 T C 0.512 175.292 174.700 0.133 0.000 0.923 104 T CA 0.154 62.312 62.100 0.097 0.000 1.112 104 T CB -0.199 68.694 68.868 0.040 0.000 0.884 104 T HN 0.609 nan 8.240 nan 0.000 0.525 105 R N 3.757 124.303 120.500 0.077 0.000 2.438 105 R HA 0.204 4.581 4.340 0.061 0.000 0.287 105 R C 0.444 176.642 176.300 -0.170 0.000 1.077 105 R CA -0.287 55.708 56.100 -0.175 0.000 1.034 105 R CB 0.291 30.478 30.300 -0.189 0.000 0.993 105 R HN 0.461 nan 8.270 nan 0.000 0.459 106 M N 3.605 123.062 119.600 -0.239 0.000 2.692 106 M HA 0.242 4.759 4.480 0.061 0.000 0.372 106 M C 0.409 176.636 176.300 -0.123 0.000 1.192 106 M CA 0.145 55.356 55.300 -0.148 0.000 0.928 106 M CB 0.190 32.705 32.600 -0.140 0.000 1.366 106 M HN 0.957 nan 8.290 nan 0.000 0.517 107 G N 1.260 109.970 108.800 -0.150 0.000 2.472 107 G HA2 -0.091 3.905 3.960 0.061 0.000 0.205 107 G HA3 -0.091 3.905 3.960 0.061 0.000 0.205 107 G C -0.665 174.184 174.900 -0.085 0.000 1.270 107 G CA -0.285 44.759 45.100 -0.093 0.000 0.974 107 G HN 0.696 nan 8.290 nan 0.000 0.542 108 S N -2.381 113.307 115.700 -0.020 0.000 2.625 108 S HA 0.863 5.369 4.470 0.061 0.000 0.271 108 S C -1.151 173.478 174.600 0.047 0.000 1.161 108 S CA 0.147 58.366 58.200 0.032 0.000 0.820 108 S CB 1.897 65.115 63.200 0.031 0.000 1.137 108 S HN 2.379 nan 8.310 nan 0.000 0.470 109 V N 0.743 120.711 119.914 0.090 0.000 2.808 109 V HA 0.749 4.905 4.120 0.061 0.000 0.308 109 V C -1.271 174.873 176.094 0.084 0.000 1.099 109 V CA -0.096 62.219 62.300 0.024 0.000 0.920 109 V CB 2.179 33.947 31.823 -0.092 0.000 1.014 109 V HN 1.139 nan 8.190 nan 0.000 0.425 110 T N 4.656 119.227 114.554 0.028 0.000 2.758 110 T HA 0.676 5.063 4.350 0.061 0.000 0.285 110 T C -0.480 174.229 174.700 0.014 0.000 0.981 110 T CA -0.140 61.999 62.100 0.067 0.000 0.965 110 T CB 1.075 69.965 68.868 0.037 0.000 0.927 110 T HN 0.977 nan 8.240 nan 0.000 0.448 111 T N 2.129 116.731 114.554 0.079 0.000 2.942 111 T HA 0.340 4.727 4.350 0.061 0.000 0.327 111 T C -1.271 173.506 174.700 0.129 0.000 1.360 111 T CA -0.577 61.527 62.100 0.005 0.000 1.055 111 T CB 0.948 69.682 68.868 -0.224 0.000 1.261 111 T HN 0.668 nan 8.240 nan 0.000 0.485 112 D N 2.178 122.624 120.400 0.076 0.000 2.708 112 D HA -0.206 4.471 4.640 0.061 0.000 0.236 112 D C 1.030 177.404 176.300 0.124 0.000 1.146 112 D CA 1.930 55.995 54.000 0.109 0.000 0.662 112 D CB -1.467 39.428 40.800 0.159 0.000 1.059 112 D HN 1.609 nan 8.370 nan 0.000 0.428 113 G N -1.375 107.479 108.800 0.090 0.000 2.184 113 G HA2 -0.178 3.819 3.960 0.061 0.000 0.264 113 G HA3 -0.178 3.819 3.960 0.061 0.000 0.264 113 G C 0.564 175.507 174.900 0.072 0.000 0.975 113 G CA 0.722 45.864 45.100 0.070 0.000 0.642 113 G HN 0.987 nan 8.290 nan 0.000 0.536 114 G N -1.819 107.052 108.800 0.119 0.000 2.714 114 G HA2 0.739 4.736 3.960 0.061 0.000 0.292 114 G HA3 0.739 4.736 3.960 0.061 0.000 0.292 114 G C -0.796 174.143 174.900 0.066 0.000 1.308 114 G CA 0.314 45.436 45.100 0.038 0.000 0.964 114 G HN 0.628 nan 8.290 nan 0.000 0.484 115 T N 0.228 114.738 114.554 -0.074 0.000 2.841 115 T HA 0.573 4.960 4.350 0.061 0.000 0.283 115 T C -1.607 173.059 174.700 -0.056 0.000 1.000 115 T CA -0.039 62.084 62.100 0.038 0.000 0.977 115 T CB 1.071 69.954 68.868 0.025 0.000 0.979 115 T HN 0.322 nan 8.240 nan 0.000 0.446 116 Y N 1.591 121.968 120.300 0.129 0.000 2.391 116 Y HA 0.415 5.001 4.550 0.060 0.000 0.341 116 Y C 0.500 176.492 175.900 0.154 0.000 0.965 116 Y CA -1.247 56.970 58.100 0.195 0.000 1.067 116 Y CB 1.365 40.011 38.460 0.310 0.000 1.199 116 Y HN 0.473 nan 8.280 nan 0.000 0.450 117 N N 3.278 122.152 118.700 0.289 0.000 2.518 117 N HA 0.433 5.209 4.740 0.061 0.000 0.283 117 N C -0.775 174.765 175.510 0.049 0.000 1.119 117 N CA -0.201 52.896 53.050 0.078 0.000 0.983 117 N CB 1.470 39.977 38.487 0.033 0.000 1.139 117 N HN 0.579 nan 8.380 nan 0.000 0.465 118 I N 2.421 122.881 120.570 -0.184 0.000 2.392 118 I HA 0.341 4.548 4.170 0.061 0.000 0.295 118 I C -0.755 175.101 176.117 -0.434 0.000 0.985 118 I CA -0.522 60.743 61.300 -0.059 0.000 1.221 118 I CB 0.636 38.692 38.000 0.093 0.000 1.366 118 I HN 0.366 nan 8.210 nan 0.000 0.467 119 Y N 3.787 124.127 120.300 0.066 0.000 2.615 119 Y HA 0.623 5.209 4.550 0.060 0.000 0.341 119 Y C -0.394 175.557 175.900 0.084 0.000 1.089 119 Y CA -1.033 57.087 58.100 0.034 0.000 1.049 119 Y CB 1.682 40.130 38.460 -0.020 0.000 1.296 119 Y HN 0.396 nan 8.280 nan 0.000 0.470 120 R N 0.923 121.569 120.500 0.244 0.000 2.628 120 R HA 0.756 5.133 4.340 0.061 0.000 0.288 120 R C -1.331 175.121 176.300 0.253 0.000 0.980 120 R CA -0.403 55.832 56.100 0.225 0.000 0.891 120 R CB 1.836 32.142 30.300 0.009 0.000 1.188 120 R HN 0.958 nan 8.270 nan 0.000 0.450 121 T N -0.233 114.528 114.554 0.343 0.000 2.864 121 T HA 0.407 4.794 4.350 0.061 0.000 0.289 121 T C -0.896 173.972 174.700 0.280 0.000 1.082 121 T CA -0.848 61.413 62.100 0.269 0.000 1.009 121 T CB 2.057 71.098 68.868 0.289 0.000 1.234 121 T HN 0.547 nan 8.240 nan 0.000 0.526 122 Q N -0.109 119.778 119.800 0.144 0.000 2.359 122 Q HA 0.505 4.882 4.340 0.061 0.000 0.274 122 Q C -1.404 174.481 176.000 -0.191 0.000 1.074 122 Q CA -0.959 54.839 55.803 -0.009 0.000 0.810 122 Q CB 1.638 30.382 28.738 0.009 0.000 1.342 122 Q HN 0.529 nan 8.270 nan 0.000 0.427 123 R N 2.074 122.284 120.500 -0.483 0.000 2.387 123 R HA 0.465 4.841 4.340 0.061 0.000 0.314 123 R C -1.154 174.848 176.300 -0.496 0.000 0.958 123 R CA -0.626 55.142 56.100 -0.553 0.000 0.846 123 R CB 1.831 31.546 30.300 -0.974 0.000 1.147 123 R HN 0.413 nan 8.270 nan 0.000 0.447 124 V N 3.614 123.372 119.914 -0.260 0.000 2.370 124 V HA 0.145 4.302 4.120 0.061 0.000 0.279 124 V C 0.439 176.478 176.094 -0.093 0.000 1.029 124 V CA -0.827 61.373 62.300 -0.166 0.000 0.870 124 V CB 0.817 32.577 31.823 -0.106 0.000 0.984 124 V HN 0.857 nan 8.190 nan 0.000 0.451 125 N N 2.691 121.362 118.700 -0.048 0.000 2.669 125 N HA -0.188 4.589 4.740 0.061 0.000 0.266 125 N C -0.038 175.497 175.510 0.042 0.000 1.024 125 N CA 0.608 53.667 53.050 0.016 0.000 0.766 125 N CB -0.258 38.232 38.487 0.006 0.000 0.898 125 N HN 0.961 nan 8.380 nan 0.000 0.548 126 A N 0.397 123.272 122.820 0.093 0.000 2.346 126 A HA 0.826 5.183 4.320 0.061 0.000 0.313 126 A C -2.483 175.235 177.584 0.223 0.000 1.140 126 A CA -1.564 50.551 52.037 0.131 0.000 0.826 126 A CB 1.087 20.134 19.000 0.078 0.000 1.332 126 A HN 0.004 nan 8.150 nan 0.000 0.457 127 P HA 0.258 nan 4.420 nan 0.000 0.268 127 P C -0.231 177.073 177.300 0.006 0.000 1.205 127 P CA 0.431 63.550 63.100 0.030 0.000 0.771 127 P CB 0.890 32.542 31.700 -0.080 0.000 0.858 128 S N 1.285 116.856 115.700 -0.215 0.000 2.672 128 S HA 0.337 4.843 4.470 0.061 0.000 0.271 128 S C 0.800 174.937 174.600 -0.772 0.000 1.171 128 S CA -0.781 57.039 58.200 -0.632 0.000 0.817 128 S CB 0.176 62.951 63.200 -0.709 0.000 1.150 128 S HN 0.375 nan 8.310 nan 0.000 0.478 129 I N -1.876 117.924 120.570 -1.283 0.000 3.334 129 I HA 0.275 4.482 4.170 0.061 0.000 0.282 129 I C 0.896 176.713 176.117 -0.500 0.000 1.313 129 I CA 0.870 61.652 61.300 -0.863 0.000 1.396 129 I CB -0.502 36.855 38.000 -1.072 0.000 1.054 129 I HN 0.645 nan 8.210 nan 0.000 0.495 130 E N 1.487 121.423 120.200 -0.439 0.000 2.603 130 E HA 0.398 4.785 4.350 0.061 0.000 0.211 130 E C 0.792 177.289 176.600 -0.171 0.000 0.995 130 E CA 0.182 56.429 56.400 -0.255 0.000 0.990 130 E CB 0.825 30.395 29.700 -0.218 0.000 1.036 130 E HN 0.657 nan 8.360 nan 0.000 0.475 131 G N 1.036 109.732 108.800 -0.174 0.000 2.472 131 G HA2 -0.222 3.775 3.960 0.061 0.000 0.205 131 G HA3 -0.222 3.775 3.960 0.061 0.000 0.205 131 G C -0.178 174.692 174.900 -0.051 0.000 1.270 131 G CA -0.669 44.379 45.100 -0.087 0.000 0.974 131 G HN 0.053 nan 8.290 nan 0.000 0.542 132 T N 2.848 117.401 114.554 -0.001 0.000 2.769 132 T HA 0.553 4.939 4.350 0.061 0.000 0.293 132 T C 0.214 174.947 174.700 0.055 0.000 0.931 132 T CA 0.272 62.397 62.100 0.042 0.000 1.139 132 T CB 0.737 69.629 68.868 0.041 0.000 0.881 132 T HN 0.619 nan 8.240 nan 0.000 0.532 133 K N 1.911 122.390 120.400 0.132 0.000 2.522 133 K HA 0.509 4.866 4.320 0.061 0.000 0.275 133 K C -0.709 176.041 176.600 0.250 0.000 1.006 133 K CA -0.833 55.553 56.287 0.164 0.000 0.890 133 K CB 1.990 34.576 32.500 0.144 0.000 1.475 133 K HN 0.345 nan 8.250 nan 0.000 0.441 134 T N 2.093 116.734 114.554 0.145 0.000 2.770 134 T HA 0.700 5.087 4.350 0.061 0.000 0.283 134 T C -0.770 173.941 174.700 0.018 0.000 0.988 134 T CA -0.493 61.588 62.100 -0.032 0.000 0.957 134 T CB -0.113 68.695 68.868 -0.099 0.000 0.930 134 T HN 0.408 nan 8.240 nan 0.000 0.443 135 F N 0.554 120.400 119.950 -0.173 0.000 2.686 135 F HA 0.735 5.299 4.527 0.061 0.000 0.311 135 F C -1.729 173.916 175.800 -0.259 0.000 1.128 135 F CA -1.890 55.975 58.000 -0.225 0.000 0.946 135 F CB 0.743 39.703 39.000 -0.067 0.000 1.336 135 F HN 0.285 nan 8.300 nan 0.000 0.457 136 Y N 1.034 121.375 120.300 0.069 0.000 2.335 136 Y HA 0.557 5.143 4.550 0.061 0.000 0.323 136 Y C -0.113 175.717 175.900 -0.116 0.000 1.224 136 Y CA -0.656 57.423 58.100 -0.035 0.000 1.241 136 Y CB 1.221 39.695 38.460 0.023 0.000 1.235 136 Y HN 0.526 nan 8.280 nan 0.000 0.492 137 Q N 1.673 121.529 119.800 0.093 0.000 2.340 137 Q HA 0.404 4.781 4.340 0.061 0.000 0.268 137 Q C -1.683 174.270 176.000 -0.078 0.000 1.031 137 Q CA -0.930 54.788 55.803 -0.142 0.000 0.804 137 Q CB 2.043 30.744 28.738 -0.062 0.000 1.286 137 Q HN 0.489 nan 8.270 nan 0.000 0.448 138 Y N 0.684 120.704 120.300 -0.468 0.000 2.387 138 Y HA 0.479 5.065 4.550 0.060 0.000 0.336 138 Y C -0.765 174.692 175.900 -0.738 0.000 1.067 138 Y CA -1.629 56.086 58.100 -0.642 0.000 1.114 138 Y CB 0.929 38.739 38.460 -1.084 0.000 1.208 138 Y HN 0.547 nan 8.280 nan 0.000 0.458 139 W N 0.134 121.334 121.300 -0.167 0.000 2.915 139 W HA 0.673 5.369 4.660 0.061 0.000 0.337 139 W C -0.692 175.970 176.519 0.238 0.000 1.102 139 W CA -0.685 56.694 57.345 0.056 0.000 1.224 139 W CB 1.980 31.462 29.460 0.036 0.000 1.416 139 W HN 0.197 nan 8.180 nan 0.000 0.503 140 S N 1.700 117.794 115.700 0.657 0.000 2.707 140 S HA 0.575 5.081 4.470 0.061 0.000 0.312 140 S C -1.160 173.824 174.600 0.640 0.000 1.116 140 S CA -0.608 57.995 58.200 0.671 0.000 1.078 140 S CB 0.859 64.404 63.200 0.575 0.000 0.997 140 S HN 0.215 nan 8.310 nan 0.000 0.477 141 V N 4.562 124.840 119.914 0.607 0.000 2.357 141 V HA 0.437 4.594 4.120 0.061 0.000 0.284 141 V C 0.531 176.847 176.094 0.371 0.000 1.018 141 V CA -0.875 61.696 62.300 0.451 0.000 0.841 141 V CB 1.214 33.175 31.823 0.229 0.000 0.991 141 V HN 0.723 nan 8.190 nan 0.000 0.437 142 R N 2.431 123.061 120.500 0.217 0.000 2.570 142 R HA 0.091 4.468 4.340 0.061 0.000 0.277 142 R C 1.569 177.850 176.300 -0.032 0.000 1.039 142 R CA 0.650 56.576 56.100 -0.290 0.000 1.065 142 R CB 0.886 30.967 30.300 -0.364 0.000 0.964 142 R HN 0.956 nan 8.270 nan 0.000 0.428 143 T N -0.738 113.767 114.554 -0.081 0.000 3.035 143 T HA -0.044 4.343 4.350 0.061 0.000 0.268 143 T C 0.780 175.484 174.700 0.007 0.000 1.109 143 T CA 0.472 62.581 62.100 0.015 0.000 1.119 143 T CB 0.173 69.046 68.868 0.008 0.000 0.900 143 T HN 0.290 nan 8.240 nan 0.000 0.503 144 S N 0.433 116.110 115.700 -0.039 0.000 2.594 144 S HA 0.455 4.961 4.470 0.061 0.000 0.296 144 S C -0.833 173.748 174.600 -0.031 0.000 1.124 144 S CA -1.006 57.176 58.200 -0.030 0.000 1.011 144 S CB 0.914 64.097 63.200 -0.029 0.000 1.016 144 S HN 0.377 nan 8.310 nan 0.000 0.485 145 K N 3.159 123.535 120.400 -0.040 0.000 2.382 145 K HA 0.385 4.741 4.320 0.061 0.000 0.275 145 K C 0.270 176.893 176.600 0.038 0.000 1.009 145 K CA -0.205 56.071 56.287 -0.018 0.000 0.970 145 K CB 0.508 32.947 32.500 -0.101 0.000 0.934 145 K HN 0.727 nan 8.250 nan 0.000 0.479 146 R N -0.949 119.611 120.500 0.100 0.000 2.710 146 R HA 0.340 4.716 4.340 0.061 0.000 0.270 146 R C -0.972 175.447 176.300 0.199 0.000 1.021 146 R CA -0.933 55.242 56.100 0.124 0.000 0.889 146 R CB 1.240 31.606 30.300 0.110 0.000 1.243 146 R HN 0.564 nan 8.270 nan 0.000 0.464 147 T N -1.676 112.988 114.554 0.182 0.000 3.516 147 T HA 0.599 4.986 4.350 0.061 0.000 0.245 147 T C 0.003 174.781 174.700 0.130 0.000 1.077 147 T CA -0.105 62.144 62.100 0.249 0.000 1.222 147 T CB 0.394 69.413 68.868 0.251 0.000 1.045 147 T HN 1.093 nan 8.240 nan 0.000 0.585 148 G N -1.156 107.592 108.800 -0.087 0.000 2.386 148 G HA2 0.623 4.620 3.960 0.061 0.000 0.302 148 G HA3 0.623 4.620 3.960 0.061 0.000 0.302 148 G C -0.327 174.250 174.900 -0.539 0.000 1.629 148 G CA 0.068 44.757 45.100 -0.685 0.000 0.917 148 G HN 1.380 nan 8.290 nan 0.000 0.676 149 G N -1.051 107.330 108.800 -0.699 0.000 2.302 149 G HA2 0.557 4.554 3.960 0.061 0.000 0.264 149 G HA3 0.557 4.554 3.960 0.061 0.000 0.264 149 G C -0.704 174.157 174.900 -0.064 0.000 1.335 149 G CA 0.335 45.302 45.100 -0.222 0.000 0.982 149 G HN 1.386 nan 8.290 nan 0.000 0.473 150 T N 0.064 114.670 114.554 0.086 0.000 2.823 150 T HA 0.628 5.015 4.350 0.061 0.000 0.279 150 T C -0.543 174.279 174.700 0.204 0.000 0.998 150 T CA -0.339 61.850 62.100 0.149 0.000 0.994 150 T CB 1.817 70.739 68.868 0.090 0.000 0.960 150 T HN 0.907 nan 8.240 nan 0.000 0.448 151 V N 3.399 123.437 119.914 0.207 0.000 2.376 151 V HA 0.325 4.482 4.120 0.061 0.000 0.287 151 V C 0.184 176.309 176.094 0.052 0.000 1.015 151 V CA -0.802 61.592 62.300 0.157 0.000 0.834 151 V CB 1.679 33.591 31.823 0.148 0.000 1.001 151 V HN 0.990 nan 8.190 nan 0.000 0.428 152 T N 6.922 121.480 114.554 0.007 0.000 2.997 152 T HA 0.180 4.567 4.350 0.061 0.000 0.311 152 T C 1.443 176.049 174.700 -0.156 0.000 1.079 152 T CA -0.410 61.645 62.100 -0.074 0.000 0.982 152 T CB 0.415 69.231 68.868 -0.086 0.000 1.032 152 T HN 0.409 nan 8.240 nan 0.000 0.581 153 M N 1.845 121.311 119.600 -0.223 0.000 2.195 153 M HA -0.115 4.401 4.480 0.061 0.000 0.260 153 M C 2.579 178.523 176.300 -0.593 0.000 1.066 153 M CA 1.200 56.194 55.300 -0.509 0.000 1.089 153 M CB -1.486 30.786 32.600 -0.546 0.000 1.377 153 M HN 0.695 nan 8.290 nan 0.000 0.411 154 A N 0.696 123.352 122.820 -0.273 0.000 1.978 154 A HA -0.185 4.171 4.320 0.061 0.000 0.220 154 A C 1.988 179.429 177.584 -0.240 0.000 1.170 154 A CA 1.760 53.709 52.037 -0.148 0.000 0.636 154 A CB -0.688 18.264 19.000 -0.081 0.000 0.810 154 A HN 0.503 nan 8.150 nan 0.000 0.448 155 N N -0.574 117.927 118.700 -0.332 0.000 2.270 155 N HA -0.102 4.675 4.740 0.061 0.000 0.181 155 N C 1.530 176.679 175.510 -0.602 0.000 1.016 155 N CA 1.301 54.108 53.050 -0.405 0.000 0.870 155 N CB -0.529 37.707 38.487 -0.417 0.000 0.979 155 N HN 0.641 nan 8.380 nan 0.000 0.431 156 H N -0.317 118.342 119.070 -0.686 0.000 2.343 156 H HA 0.034 4.625 4.556 0.058 0.000 0.303 156 H C 1.669 176.171 175.328 -1.377 0.000 1.068 156 H CA 0.787 56.178 56.048 -1.095 0.000 1.359 156 H CB -0.331 28.657 29.762 -1.289 0.000 1.402 156 H HN 0.139 nan 8.280 nan 0.000 0.515 157 F N 1.859 121.300 119.950 -0.849 0.000 2.126 157 F HA -0.161 4.403 4.527 0.061 0.000 0.299 157 F C 2.291 177.913 175.800 -0.297 0.000 1.096 157 F CA 0.730 58.395 58.000 -0.559 0.000 1.255 157 F CB -0.727 38.099 39.000 -0.289 0.000 0.997 157 F HN 0.150 nan 8.300 nan 0.000 0.479 158 N N 0.179 118.829 118.700 -0.082 0.000 2.188 158 N HA -0.092 4.685 4.740 0.061 0.000 0.184 158 N C 2.071 177.539 175.510 -0.069 0.000 1.018 158 N CA 1.248 54.265 53.050 -0.056 0.000 0.858 158 N CB -0.590 37.853 38.487 -0.073 0.000 0.989 158 N HN 0.261 nan 8.380 nan 0.000 0.426 159 A N 0.976 123.701 122.820 -0.159 0.000 1.902 159 A HA -0.120 4.237 4.320 0.061 0.000 0.217 159 A C 1.881 179.516 177.584 0.085 0.000 1.181 159 A CA 0.954 52.945 52.037 -0.077 0.000 0.623 159 A CB -0.762 18.157 19.000 -0.134 0.000 0.818 159 A HN 0.288 nan 8.150 nan 0.000 0.443 160 W N 0.051 121.321 121.300 -0.049 0.000 2.378 160 W HA -0.043 4.656 4.660 0.065 0.000 0.313 160 W C 2.533 178.964 176.519 -0.146 0.000 1.197 160 W CA 0.898 58.165 57.345 -0.129 0.000 1.304 160 W CB -1.136 28.258 29.460 -0.110 0.000 1.148 160 W HN 0.339 nan 8.180 nan 0.000 0.494 161 R N 0.253 120.851 120.500 0.162 0.000 2.091 161 R HA -0.187 4.190 4.340 0.061 0.000 0.238 161 R C 2.141 178.453 176.300 0.020 0.000 1.136 161 R CA 1.783 57.923 56.100 0.067 0.000 0.959 161 R CB -0.740 29.591 30.300 0.052 0.000 0.856 161 R HN 0.340 nan 8.270 nan 0.000 0.437 162 Q N -0.227 119.583 119.800 0.016 0.000 2.226 162 Q HA -0.059 4.318 4.340 0.061 0.000 0.204 162 Q C 1.709 177.701 176.000 -0.013 0.000 0.975 162 Q CA 1.272 57.072 55.803 -0.004 0.000 0.866 162 Q CB 0.047 28.778 28.738 -0.012 0.000 0.915 162 Q HN 0.335 nan 8.270 nan 0.000 0.440 163 A N 0.008 122.822 122.820 -0.011 0.000 2.259 163 A HA 0.309 4.666 4.320 0.061 0.000 0.208 163 A C 1.362 178.904 177.584 -0.071 0.000 1.201 163 A CA 0.729 52.743 52.037 -0.039 0.000 0.824 163 A CB -0.253 18.724 19.000 -0.038 0.000 0.838 163 A HN 0.447 nan 8.150 nan 0.000 0.485 164 G N -1.256 107.508 108.800 -0.060 0.000 2.141 164 G HA2 -0.189 3.808 3.960 0.061 0.000 0.231 164 G HA3 -0.189 3.808 3.960 0.061 0.000 0.231 164 G C -0.015 174.821 174.900 -0.106 0.000 0.984 164 G CA 0.141 45.200 45.100 -0.068 0.000 0.660 164 G HN 0.488 nan 8.290 nan 0.000 0.525 165 L N 1.586 122.711 121.223 -0.164 0.000 2.288 165 L HA 0.382 4.759 4.340 0.061 0.000 0.283 165 L C 0.872 177.727 176.870 -0.025 0.000 1.072 165 L CA -0.600 54.056 54.840 -0.307 0.000 0.862 165 L CB 0.872 42.359 42.059 -0.953 0.000 1.245 165 L HN 0.213 nan 8.230 nan 0.000 0.432 166 Q N 3.313 123.184 119.800 0.120 0.000 2.392 166 Q HA 0.448 4.824 4.340 0.061 0.000 0.262 166 Q C -0.761 175.386 176.000 0.246 0.000 1.003 166 Q CA 0.011 55.902 55.803 0.147 0.000 0.888 166 Q CB 1.564 30.360 28.738 0.097 0.000 1.260 166 Q HN 0.531 nan 8.270 nan 0.000 0.435 167 L N 0.680 121.970 121.223 0.111 0.000 2.342 167 L HA 0.597 4.974 4.340 0.061 0.000 0.271 167 L C 0.519 177.323 176.870 -0.110 0.000 1.008 167 L CA -0.649 54.198 54.840 0.010 0.000 0.818 167 L CB 1.820 43.815 42.059 -0.107 0.000 1.296 167 L HN 0.751 nan 8.230 nan 0.000 0.427 168 G N 0.498 109.202 108.800 -0.161 0.000 2.782 168 G HA2 0.358 4.354 3.960 0.061 0.000 0.201 168 G HA3 0.358 4.354 3.960 0.061 0.000 0.201 168 G C -0.619 174.109 174.900 -0.286 0.000 1.374 168 G CA -0.416 44.583 45.100 -0.169 0.000 1.039 168 G HN 0.485 nan 8.290 nan 0.000 0.576 169 S N 0.431 116.005 115.700 -0.210 0.000 2.528 169 S HA 0.255 4.761 4.470 0.061 0.000 0.277 169 S C -0.224 174.247 174.600 -0.215 0.000 1.297 169 S CA -0.429 57.647 58.200 -0.206 0.000 1.052 169 S CB 0.273 63.409 63.200 -0.107 0.000 0.917 169 S HN 0.374 nan 8.310 nan 0.000 0.492 170 H N 2.526 121.550 119.070 -0.077 0.000 2.964 170 H HA 0.092 4.687 4.556 0.066 0.000 0.328 170 H C 0.428 175.724 175.328 -0.053 0.000 1.030 170 H CA 0.397 56.414 56.048 -0.052 0.000 1.445 170 H CB 0.586 30.326 29.762 -0.037 0.000 1.449 170 H HN 0.693 nan 8.280 nan 0.000 0.581 171 D N 1.008 121.449 120.400 0.068 0.000 2.443 171 D HA 0.101 4.778 4.640 0.061 0.000 0.249 171 D C -0.216 176.074 176.300 -0.017 0.000 1.218 171 D CA -0.478 53.491 54.000 -0.051 0.000 1.108 171 D CB 0.415 41.100 40.800 -0.191 0.000 1.197 171 D HN 0.457 nan 8.370 nan 0.000 0.600 172 Y N 0.116 120.365 120.300 -0.085 0.000 2.330 172 Y HA 0.395 4.980 4.550 0.059 0.000 0.341 172 Y C -0.415 175.520 175.900 0.059 0.000 1.278 172 Y CA -0.651 57.386 58.100 -0.105 0.000 1.453 172 Y CB 0.203 38.543 38.460 -0.200 0.000 1.342 172 Y HN 0.217 nan 8.280 nan 0.000 0.590 173 Q N 3.893 123.969 119.800 0.460 0.000 2.374 173 Q HA 0.563 4.940 4.340 0.061 0.000 0.250 173 Q C -1.716 174.627 176.000 0.572 0.000 0.918 173 Q CA -0.544 55.530 55.803 0.451 0.000 0.778 173 Q CB 1.215 30.212 28.738 0.432 0.000 1.328 173 Q HN 0.902 nan 8.270 nan 0.000 0.445 174 I N -0.723 120.138 120.570 0.485 0.000 3.145 174 I HA 0.693 4.900 4.170 0.061 0.000 0.313 174 I C -0.976 175.354 176.117 0.355 0.000 1.122 174 I CA -1.346 60.202 61.300 0.414 0.000 0.987 174 I CB 2.225 40.433 38.000 0.347 0.000 1.236 174 I HN 0.174 nan 8.210 nan 0.000 0.453 175 V N 3.127 123.219 119.914 0.296 0.000 2.334 175 V HA 0.682 4.839 4.120 0.061 0.000 0.267 175 V C 0.590 176.862 176.094 0.296 0.000 1.040 175 V CA -0.103 62.329 62.300 0.220 0.000 0.866 175 V CB 0.319 32.231 31.823 0.147 0.000 1.019 175 V HN 0.869 nan 8.190 nan 0.000 0.468 176 A N 4.164 127.138 122.820 0.258 0.000 2.322 176 A HA 0.921 5.277 4.320 0.061 0.000 0.327 176 A C 0.040 177.765 177.584 0.235 0.000 1.134 176 A CA -0.545 51.652 52.037 0.267 0.000 0.831 176 A CB 1.492 20.596 19.000 0.173 0.000 1.288 176 A HN 0.606 nan 8.150 nan 0.000 0.472 177 T N 0.900 115.621 114.554 0.279 0.000 2.841 177 T HA 0.597 4.984 4.350 0.061 0.000 0.283 177 T C -0.645 173.894 174.700 -0.269 0.000 1.000 177 T CA -0.342 61.861 62.100 0.172 0.000 0.977 177 T CB 1.352 70.507 68.868 0.479 0.000 0.979 177 T HN 0.726 nan 8.240 nan 0.000 0.446 178 E N 0.912 120.822 120.200 -0.483 0.000 2.367 178 E HA 0.709 5.095 4.350 0.061 0.000 0.273 178 E C -1.048 174.930 176.600 -1.037 0.000 0.903 178 E CA -0.905 54.936 56.400 -0.932 0.000 0.764 178 E CB 1.888 31.380 29.700 -0.346 0.000 1.252 178 E HN 0.827 nan 8.360 nan 0.000 0.446 179 G N 1.455 109.467 108.800 -1.314 0.000 2.733 179 G HA2 0.453 4.450 3.960 0.061 0.000 0.297 179 G HA3 0.453 4.450 3.960 0.061 0.000 0.297 179 G C -2.356 172.415 174.900 -0.213 0.000 1.422 179 G CA -0.488 44.238 45.100 -0.624 0.000 0.942 179 G HN 0.348 nan 8.290 nan 0.000 0.510 180 Y N 1.240 121.508 120.300 -0.055 0.000 2.315 180 Y HA 0.434 5.021 4.550 0.061 0.000 0.324 180 Y C -0.114 175.963 175.900 0.294 0.000 1.062 180 Y CA -1.259 56.910 58.100 0.115 0.000 1.159 180 Y CB 0.821 39.309 38.460 0.047 0.000 1.145 180 Y HN 0.755 nan 8.280 nan 0.000 0.442 181 Y N 1.838 121.941 120.300 -0.329 0.000 3.721 181 Y HA -0.292 4.294 4.550 0.061 0.000 0.218 181 Y C 0.553 176.479 175.900 0.044 0.000 1.188 181 Y CA 1.089 59.072 58.100 -0.194 0.000 1.607 181 Y CB -1.537 36.722 38.460 -0.334 0.000 1.496 181 Y HN 0.565 nan 8.280 nan 0.000 0.626 182 S N -1.401 114.477 115.700 0.297 0.000 2.798 182 S HA 0.947 5.454 4.470 0.061 0.000 0.312 182 S C 0.220 175.076 174.600 0.428 0.000 1.122 182 S CA -0.131 58.296 58.200 0.378 0.000 0.949 182 S CB 2.721 66.220 63.200 0.499 0.000 1.235 182 S HN 0.737 nan 8.310 nan 0.000 0.552 183 S N -1.556 114.250 115.700 0.177 0.000 2.638 183 S HA 0.980 5.486 4.470 0.061 0.000 0.274 183 S C -0.018 174.065 174.600 -0.862 0.000 1.157 183 S CA -0.279 57.694 58.200 -0.379 0.000 0.826 183 S CB 0.955 64.031 63.200 -0.207 0.000 1.139 183 S HN 2.376 nan 8.310 nan 0.000 0.474 184 G N 0.272 108.272 108.800 -1.333 0.000 2.340 184 G HA2 0.479 4.476 3.960 0.061 0.000 0.282 184 G HA3 0.479 4.476 3.960 0.061 0.000 0.282 184 G C -0.842 173.287 174.900 -1.285 0.000 1.312 184 G CA -0.028 44.361 45.100 -1.184 0.000 0.942 184 G HN 2.146 nan 8.290 nan 0.000 0.495 185 S N -1.361 113.928 115.700 -0.685 0.000 2.579 185 S HA 1.044 5.551 4.470 0.061 0.000 0.272 185 S C -0.496 174.229 174.600 0.208 0.000 1.141 185 S CA 0.393 58.498 58.200 -0.157 0.000 0.843 185 S CB 1.772 64.904 63.200 -0.113 0.000 1.122 185 S HN 2.667 nan 8.310 nan 0.000 0.468 186 A N 0.807 123.835 122.820 0.346 0.000 2.555 186 A HA 0.742 5.099 4.320 0.061 0.000 0.297 186 A C -0.849 176.811 177.584 0.126 0.000 1.060 186 A CA -0.665 51.582 52.037 0.351 0.000 0.710 186 A CB 1.459 20.845 19.000 0.644 0.000 1.282 186 A HN 0.857 nan 8.150 nan 0.000 0.399 187 T N 1.765 116.335 114.554 0.026 0.000 2.847 187 T HA 0.582 4.968 4.350 0.061 0.000 0.291 187 T C -0.868 173.718 174.700 -0.190 0.000 0.998 187 T CA -0.295 61.728 62.100 -0.129 0.000 0.967 187 T CB 1.115 69.938 68.868 -0.076 0.000 0.954 187 T HN 0.737 nan 8.240 nan 0.000 0.441 188 V N 4.215 123.834 119.914 -0.492 0.000 2.540 188 V HA 0.534 4.691 4.120 0.061 0.000 0.302 188 V C -0.103 175.775 176.094 -0.361 0.000 1.035 188 V CA -1.015 61.029 62.300 -0.427 0.000 0.873 188 V CB 1.939 33.373 31.823 -0.648 0.000 0.992 188 V HN 0.866 nan 8.190 nan 0.000 0.428 189 N N 2.936 121.568 118.700 -0.114 0.000 2.483 189 N HA 0.533 5.310 4.740 0.061 0.000 0.267 189 N C -1.327 174.187 175.510 0.006 0.000 0.998 189 N CA -0.427 52.574 53.050 -0.082 0.000 0.918 189 N CB 1.843 40.297 38.487 -0.054 0.000 1.215 189 N HN 0.455 nan 8.380 nan 0.000 0.500 190 V N 3.010 122.883 119.914 -0.070 0.000 2.406 190 V HA 0.656 4.813 4.120 0.061 0.000 0.272 190 V C 1.021 177.104 176.094 -0.019 0.000 1.043 190 V CA 0.133 62.437 62.300 0.007 0.000 0.915 190 V CB 0.229 31.986 31.823 -0.110 0.000 0.988 190 V HN 0.999 nan 8.190 nan 0.000 0.466 191 G N 0.000 108.918 108.800 0.197 0.000 5.446 191 G HA2 0.000 3.997 3.960 0.061 0.000 0.244 191 G HA3 0.000 3.997 3.960 0.061 0.000 0.244 191 G CA 0.000 45.248 45.100 0.247 0.000 0.502 191 G HN 0.000 nan 8.290 nan 0.000 0.925