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 1h1a_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 0.000 174.620 174.700 -0.133 0.000 1.109 2 T CA 0.000 62.014 62.100 -0.144 0.000 1.349 2 T CB 0.000 68.801 68.868 -0.111 0.000 0.612 3 L N 2.712 123.840 121.223 -0.158 0.000 2.439 3 L HA 0.410 4.790 4.340 0.065 0.000 0.269 3 L C 1.739 178.570 176.870 -0.066 0.000 1.179 3 L CA -0.205 54.559 54.840 -0.126 0.000 0.828 3 L CB 0.692 42.621 42.059 -0.216 0.000 1.106 3 L HN 0.978 nan 8.230 nan 0.000 0.467 4 T N -3.131 111.417 114.554 -0.010 0.000 3.040 4 T HA 0.198 4.587 4.350 0.065 0.000 0.266 4 T C 0.389 175.111 174.700 0.036 0.000 1.005 4 T CA -0.159 61.944 62.100 0.004 0.000 0.906 4 T CB 0.493 69.354 68.868 -0.012 0.000 1.082 4 T HN 0.502 nan 8.240 nan 0.000 0.531 5 S N -0.368 115.381 115.700 0.083 0.000 2.655 5 S HA 0.527 5.036 4.470 0.065 0.000 0.266 5 S C -1.135 173.513 174.600 0.079 0.000 1.149 5 S CA -0.588 57.638 58.200 0.042 0.000 0.818 5 S CB 1.201 64.390 63.200 -0.019 0.000 1.130 5 S HN 0.252 nan 8.310 nan 0.000 0.476 6 S N 0.963 116.576 115.700 -0.144 0.000 2.558 6 S HA 0.573 5.082 4.470 0.065 0.000 0.288 6 S C 0.039 174.626 174.600 -0.021 0.000 1.318 6 S CA 0.505 58.560 58.200 -0.241 0.000 1.056 6 S CB 0.378 63.346 63.200 -0.386 0.000 0.853 6 S HN 1.173 nan 8.310 nan 0.000 0.505 7 A N 2.072 124.923 122.820 0.051 0.000 2.601 7 A HA 0.807 5.167 4.320 0.065 0.000 0.291 7 A C -0.368 177.224 177.584 0.013 0.000 1.075 7 A CA -0.652 51.433 52.037 0.079 0.000 0.671 7 A CB 1.355 20.461 19.000 0.177 0.000 1.277 7 A HN 0.882 nan 8.150 nan 0.000 0.417 8 T N -1.894 112.571 114.554 -0.149 0.000 2.841 8 T HA 0.992 5.381 4.350 0.065 0.000 0.296 8 T C 0.114 174.282 174.700 -0.887 0.000 1.166 8 T CA 0.123 61.863 62.100 -0.600 0.000 1.007 8 T CB 1.397 70.078 68.868 -0.313 0.000 1.253 8 T HN 2.714 nan 8.240 nan 0.000 0.511 9 G N 0.314 108.302 108.800 -1.354 0.000 2.350 9 G HA2 0.478 4.477 3.960 0.065 0.000 0.276 9 G HA3 0.478 4.477 3.960 0.065 0.000 0.276 9 G C -0.791 173.643 174.900 -0.776 0.000 1.313 9 G CA -0.036 44.575 45.100 -0.815 0.000 0.903 9 G HN 1.772 nan 8.290 nan 0.000 0.490 10 T N -2.455 112.022 114.554 -0.128 0.000 2.861 10 T HA 0.740 5.129 4.350 0.065 0.000 0.287 10 T C -1.000 173.937 174.700 0.395 0.000 1.003 10 T CA -0.529 61.655 62.100 0.140 0.000 0.977 10 T CB 2.045 70.992 68.868 0.132 0.000 0.996 10 T HN 1.034 nan 8.240 nan 0.000 0.448 11 H N 2.939 122.197 119.070 0.314 0.000 2.840 11 H HA 0.283 4.879 4.556 0.067 0.000 0.340 11 H C -0.285 175.162 175.328 0.198 0.000 1.004 11 H CA -0.455 55.727 56.048 0.224 0.000 1.288 11 H CB 0.790 30.633 29.762 0.134 0.000 1.607 11 H HN 0.826 nan 8.280 nan 0.000 0.522 12 N N 3.442 122.008 118.700 -0.223 0.000 2.721 12 N HA -0.196 4.583 4.740 0.065 0.000 0.249 12 N C 1.076 176.633 175.510 0.078 0.000 1.072 12 N CA 1.581 54.559 53.050 -0.121 0.000 0.710 12 N CB -1.352 37.018 38.487 -0.194 0.000 0.993 12 N HN 1.074 nan 8.380 nan 0.000 0.547 13 G N -2.416 106.411 108.800 0.045 0.000 2.195 13 G HA2 -0.350 3.649 3.960 0.065 0.000 0.246 13 G HA3 -0.350 3.649 3.960 0.065 0.000 0.246 13 G C -0.255 174.535 174.900 -0.184 0.000 0.984 13 G CA 0.456 45.522 45.100 -0.057 0.000 0.633 13 G HN 0.440 nan 8.290 nan 0.000 0.525 14 Y N -0.308 120.003 120.300 0.019 0.000 2.377 14 Y HA 0.616 5.194 4.550 0.046 0.000 0.339 14 Y C 0.433 176.367 175.900 0.057 0.000 1.011 14 Y CA -1.416 56.653 58.100 -0.051 0.000 1.093 14 Y CB 1.026 39.423 38.460 -0.105 0.000 1.201 14 Y HN 0.239 nan 8.280 nan 0.000 0.455 15 Y N 4.770 125.083 120.300 0.021 0.000 2.480 15 Y HA 0.270 4.858 4.550 0.062 0.000 0.338 15 Y C -0.902 175.034 175.900 0.060 0.000 1.220 15 Y CA -0.771 57.328 58.100 -0.001 0.000 1.430 15 Y CB 0.252 38.699 38.460 -0.022 0.000 1.311 15 Y HN 0.521 nan 8.280 nan 0.000 0.575 16 Y N 1.977 121.788 120.300 -0.815 0.000 2.477 16 Y HA 0.670 5.257 4.550 0.063 0.000 0.347 16 Y C -1.230 174.107 175.900 -0.938 0.000 0.981 16 Y CA -1.364 56.368 58.100 -0.612 0.000 1.033 16 Y CB 1.432 39.727 38.460 -0.275 0.000 1.245 16 Y HN 0.556 nan 8.280 nan 0.000 0.455 17 S N 4.322 119.746 115.700 -0.459 0.000 2.571 17 S HA 0.731 5.240 4.470 0.065 0.000 0.284 17 S C -2.239 172.261 174.600 -0.165 0.000 1.128 17 S CA -0.476 57.477 58.200 -0.412 0.000 0.970 17 S CB 0.801 63.617 63.200 -0.641 0.000 1.039 17 S HN 0.718 nan 8.310 nan 0.000 0.485 18 F N 5.388 125.164 119.950 -0.290 0.000 2.536 18 F HA 0.716 5.282 4.527 0.065 0.000 0.322 18 F C -1.721 174.038 175.800 -0.068 0.000 1.144 18 F CA -1.136 56.640 58.000 -0.374 0.000 0.924 18 F CB 1.082 39.655 39.000 -0.712 0.000 1.181 18 F HN 0.753 nan 8.300 nan 0.000 0.438 19 W N 6.925 127.889 121.300 -0.559 0.000 2.600 19 W HA 0.623 5.322 4.660 0.064 0.000 0.325 19 W C -1.420 174.750 176.519 -0.581 0.000 1.034 19 W CA -0.522 56.548 57.345 -0.459 0.000 1.226 19 W CB 1.892 31.287 29.460 -0.108 0.000 1.379 19 W HN 0.715 nan 8.180 nan 0.000 0.466 20 T N 3.912 117.679 114.554 -1.312 0.000 2.916 20 T HA 0.144 4.533 4.350 0.065 0.000 0.305 20 T C 0.088 174.048 174.700 -1.233 0.000 1.119 20 T CA -0.495 61.031 62.100 -0.956 0.000 1.008 20 T CB 1.217 69.663 68.868 -0.703 0.000 1.129 20 T HN 0.538 nan 8.240 nan 0.000 0.480 21 D N 1.516 121.486 120.400 -0.716 0.000 2.319 21 D HA 0.202 4.882 4.640 0.065 0.000 0.230 21 D C 1.482 177.633 176.300 -0.249 0.000 1.094 21 D CA 0.664 54.389 54.000 -0.457 0.000 0.856 21 D CB -0.559 40.227 40.800 -0.025 0.000 0.915 21 D HN 1.122 nan 8.370 nan 0.000 0.517 22 G N -0.028 108.612 108.800 -0.267 0.000 2.189 22 G HA2 -0.298 3.701 3.960 0.065 0.000 0.267 22 G HA3 -0.298 3.701 3.960 0.065 0.000 0.267 22 G C 0.253 175.102 174.900 -0.085 0.000 0.975 22 G CA 0.358 45.364 45.100 -0.156 0.000 0.644 22 G HN 0.432 nan 8.290 nan 0.000 0.537 23 Q N 0.049 119.807 119.800 -0.069 0.000 2.193 23 Q HA 0.620 4.999 4.340 0.065 0.000 0.246 23 Q C 0.989 176.956 176.000 -0.055 0.000 0.959 23 Q CA 0.384 56.150 55.803 -0.062 0.000 0.904 23 Q CB 0.932 29.623 28.738 -0.077 0.000 1.238 23 Q HN 1.639 nan 8.270 nan 0.000 0.469 24 G N 1.583 110.339 108.800 -0.074 0.000 2.698 24 G HA2 -0.222 3.777 3.960 0.065 0.000 0.233 24 G HA3 -0.222 3.777 3.960 0.065 0.000 0.233 24 G C -0.751 174.142 174.900 -0.011 0.000 1.352 24 G CA -0.547 44.523 45.100 -0.050 0.000 0.879 24 G HN 0.599 nan 8.290 nan 0.000 0.567 25 N N -0.149 118.563 118.700 0.020 0.000 2.372 25 N HA 0.729 5.508 4.740 0.065 0.000 0.291 25 N C -0.414 175.120 175.510 0.040 0.000 1.024 25 N CA -0.184 52.876 53.050 0.016 0.000 0.873 25 N CB 2.226 40.717 38.487 0.006 0.000 1.206 25 N HN 0.875 nan 8.380 nan 0.000 0.486 26 I N 0.554 121.123 120.570 -0.002 0.000 2.787 26 I HA 0.331 4.540 4.170 0.065 0.000 0.294 26 I C -1.497 174.578 176.117 -0.071 0.000 1.365 26 I CA -0.629 60.645 61.300 -0.044 0.000 1.029 26 I CB 1.917 39.825 38.000 -0.155 0.000 1.313 26 I HN 0.331 nan 8.210 nan 0.000 0.431 27 R N 6.551 126.989 120.500 -0.104 0.000 2.468 27 R HA 0.367 4.746 4.340 0.065 0.000 0.302 27 R C -1.719 174.461 176.300 -0.200 0.000 1.041 27 R CA -0.543 55.480 56.100 -0.129 0.000 0.899 27 R CB 1.982 32.226 30.300 -0.093 0.000 1.167 27 R HN 0.445 nan 8.270 nan 0.000 0.483 28 F N 3.131 122.790 119.950 -0.486 0.000 2.404 28 F HA 0.382 4.947 4.527 0.064 0.000 0.354 28 F C -0.596 174.946 175.800 -0.428 0.000 1.122 28 F CA -0.610 57.032 58.000 -0.596 0.000 1.080 28 F CB 1.105 39.341 39.000 -1.272 0.000 1.131 28 F HN 0.416 nan 8.300 nan 0.000 0.471 29 N N 6.311 124.717 118.700 -0.491 0.000 2.372 29 N HA 0.464 5.244 4.740 0.065 0.000 0.285 29 N C -1.477 173.840 175.510 -0.321 0.000 1.008 29 N CA -0.720 52.141 53.050 -0.314 0.000 0.880 29 N CB 1.993 40.343 38.487 -0.228 0.000 1.239 29 N HN 0.443 nan 8.380 nan 0.000 0.484 30 L N 1.787 122.824 121.223 -0.310 0.000 2.319 30 L HA 0.324 4.703 4.340 0.065 0.000 0.280 30 L C 0.556 177.321 176.870 -0.174 0.000 1.099 30 L CA 0.012 54.634 54.840 -0.364 0.000 0.828 30 L CB 0.424 41.933 42.059 -0.916 0.000 1.150 30 L HN 0.558 nan 8.230 nan 0.000 0.442 31 E N 1.201 121.414 120.200 0.021 0.000 2.493 31 E HA 0.314 4.703 4.350 0.065 0.000 0.243 31 E C -0.787 175.913 176.600 0.165 0.000 0.875 31 E CA -0.959 55.489 56.400 0.081 0.000 0.872 31 E CB 1.392 31.085 29.700 -0.012 0.000 1.476 31 E HN 0.473 nan 8.360 nan 0.000 0.394 32 S N -0.323 115.419 115.700 0.070 0.000 2.558 32 S HA 0.271 4.780 4.470 0.065 0.000 0.288 32 S C 0.819 175.428 174.600 0.015 0.000 1.318 32 S CA 0.886 59.106 58.200 0.033 0.000 1.056 32 S CB -0.367 62.841 63.200 0.014 0.000 0.853 32 S HN 0.741 nan 8.310 nan 0.000 0.505 33 G N 4.315 113.120 108.800 0.009 0.000 2.651 33 G HA2 -0.271 3.728 3.960 0.065 0.000 0.315 33 G HA3 -0.271 3.728 3.960 0.065 0.000 0.315 33 G C 0.742 175.617 174.900 -0.042 0.000 1.258 33 G CA 0.312 45.438 45.100 0.045 0.000 1.002 33 G HN 1.708 nan 8.290 nan 0.000 0.551 34 G N 0.335 108.938 108.800 -0.329 0.000 3.518 34 G HA2 0.462 4.461 3.960 0.065 0.000 0.273 34 G HA3 0.462 4.461 3.960 0.065 0.000 0.273 34 G C 0.461 175.171 174.900 -0.316 0.000 1.199 34 G CA 1.109 45.699 45.100 -0.851 0.000 0.899 34 G HN 0.781 nan 8.290 nan 0.000 0.533 35 Q N 0.213 119.943 119.800 -0.117 0.000 2.226 35 Q HA 0.621 5.000 4.340 0.065 0.000 0.256 35 Q C -1.195 174.822 176.000 0.028 0.000 0.962 35 Q CA -1.105 54.651 55.803 -0.079 0.000 0.887 35 Q CB 1.433 30.119 28.738 -0.087 0.000 1.282 35 Q HN 0.378 nan 8.270 nan 0.000 0.449 36 Y N -1.128 119.099 120.300 -0.123 0.000 2.581 36 Y HA 0.696 5.284 4.550 0.063 0.000 0.337 36 Y C -1.511 174.224 175.900 -0.274 0.000 1.108 36 Y CA -1.012 56.940 58.100 -0.248 0.000 1.033 36 Y CB 1.187 39.468 38.460 -0.299 0.000 1.318 36 Y HN 0.578 nan 8.280 nan 0.000 0.459 37 S N 1.801 117.356 115.700 -0.243 0.000 2.548 37 S HA 0.861 5.370 4.470 0.065 0.000 0.286 37 S C -1.847 172.591 174.600 -0.270 0.000 1.098 37 S CA -0.650 57.422 58.200 -0.214 0.000 0.930 37 S CB 1.739 64.850 63.200 -0.147 0.000 1.070 37 S HN 1.615 nan 8.310 nan 0.000 0.480 38 V N 1.387 121.256 119.914 -0.076 0.000 2.851 38 V HA 0.775 4.934 4.120 0.065 0.000 0.307 38 V C -1.352 174.888 176.094 0.245 0.000 1.129 38 V CA -0.011 62.266 62.300 -0.037 0.000 0.932 38 V CB 2.205 33.984 31.823 -0.072 0.000 1.024 38 V HN 1.159 nan 8.190 nan 0.000 0.426 39 T N 6.844 121.493 114.554 0.158 0.000 2.848 39 T HA 0.740 5.129 4.350 0.065 0.000 0.285 39 T C -1.183 173.644 174.700 0.211 0.000 0.995 39 T CA -0.153 62.025 62.100 0.131 0.000 0.970 39 T CB 1.096 69.954 68.868 -0.017 0.000 0.976 39 T HN 1.003 nan 8.240 nan 0.000 0.441 40 W N 1.806 123.084 121.300 -0.036 0.000 3.075 40 W HA 0.791 5.490 4.660 0.064 0.000 0.334 40 W C -0.846 175.692 176.519 0.032 0.000 1.243 40 W CA -0.976 56.347 57.345 -0.038 0.000 1.170 40 W CB 0.669 30.095 29.460 -0.056 0.000 1.452 40 W HN 0.823 nan 8.180 nan 0.000 0.572 41 S N 0.752 116.541 115.700 0.148 0.000 2.683 41 S HA 0.817 5.326 4.470 0.065 0.000 0.269 41 S C 0.051 174.707 174.600 0.094 0.000 1.165 41 S CA -0.091 58.136 58.200 0.045 0.000 0.840 41 S CB 0.603 63.773 63.200 -0.050 0.000 1.169 41 S HN 2.752 nan 8.310 nan 0.000 0.490 42 G N 1.297 110.116 108.800 0.031 0.000 2.584 42 G HA2 -0.126 3.873 3.960 0.065 0.000 0.229 42 G HA3 -0.126 3.873 3.960 0.065 0.000 0.229 42 G C -0.910 173.924 174.900 -0.110 0.000 1.320 42 G CA -0.095 44.990 45.100 -0.025 0.000 0.891 42 G HN 1.155 nan 8.290 nan 0.000 0.573 43 N N 1.887 120.418 118.700 -0.281 0.000 3.025 43 N HA 0.453 5.232 4.740 0.065 0.000 0.315 43 N C 0.557 175.614 175.510 -0.754 0.000 1.511 43 N CA 0.645 53.205 53.050 -0.816 0.000 1.097 43 N CB 0.750 38.691 38.487 -0.909 0.000 1.395 43 N HN 0.967 nan 8.380 nan 0.000 0.511 44 G N 0.041 108.647 108.800 -0.322 0.000 2.491 44 G HA2 0.326 4.325 3.960 0.065 0.000 0.327 44 G HA3 0.326 4.325 3.960 0.065 0.000 0.327 44 G C -0.554 174.388 174.900 0.070 0.000 1.189 44 G CA -0.669 44.391 45.100 -0.066 0.000 0.956 44 G HN 0.352 nan 8.290 nan 0.000 0.491 45 N N 0.076 118.929 118.700 0.254 0.000 2.504 45 N HA 0.450 5.229 4.740 0.065 0.000 0.280 45 N C -0.978 174.816 175.510 0.474 0.000 1.052 45 N CA -0.871 52.444 53.050 0.442 0.000 0.887 45 N CB 1.390 40.250 38.487 0.621 0.000 1.323 45 N HN 0.698 nan 8.380 nan 0.000 0.509 46 W N 2.498 123.930 121.300 0.221 0.000 3.146 46 W HA 0.654 5.352 4.660 0.063 0.000 0.319 46 W C -2.391 174.205 176.519 0.129 0.000 1.258 46 W CA -0.847 56.594 57.345 0.159 0.000 1.189 46 W CB 0.520 29.989 29.460 0.014 0.000 1.412 46 W HN 0.133 nan 8.180 nan 0.000 0.567 47 V N 1.810 121.855 119.914 0.219 0.000 2.817 47 V HA 0.884 5.043 4.120 0.065 0.000 0.303 47 V C -0.748 175.504 176.094 0.264 0.000 1.151 47 V CA 0.411 62.682 62.300 -0.049 0.000 0.929 47 V CB 1.390 33.039 31.823 -0.290 0.000 1.030 47 V HN 1.381 nan 8.190 nan 0.000 0.427 48 G N 2.973 111.978 108.800 0.342 0.000 2.646 48 G HA2 0.920 4.919 3.960 0.065 0.000 0.291 48 G HA3 0.920 4.919 3.960 0.065 0.000 0.291 48 G C -0.441 174.542 174.900 0.138 0.000 1.445 48 G CA 0.024 45.247 45.100 0.205 0.000 0.814 48 G HN 1.768 nan 8.290 nan 0.000 0.495 49 G N -0.784 107.956 108.800 -0.100 0.000 2.321 49 G HA2 0.548 4.547 3.960 0.065 0.000 0.296 49 G HA3 0.548 4.547 3.960 0.065 0.000 0.296 49 G C -1.785 173.007 174.900 -0.180 0.000 1.287 49 G CA -0.813 44.048 45.100 -0.398 0.000 0.846 49 G HN 0.584 nan 8.290 nan 0.000 0.508 50 K N -0.704 119.699 120.400 0.005 0.000 2.259 50 K HA 0.766 5.125 4.320 0.065 0.000 0.249 50 K C 0.243 176.854 176.600 0.019 0.000 0.942 50 K CA 0.002 56.336 56.287 0.078 0.000 0.816 50 K CB 2.177 34.749 32.500 0.120 0.000 1.155 50 K HN 1.113 nan 8.250 nan 0.000 0.428 51 G N 1.147 109.901 108.800 -0.077 0.000 2.649 51 G HA2 0.221 4.220 3.960 0.065 0.000 0.078 51 G HA3 0.221 4.220 3.960 0.065 0.000 0.078 51 G C -1.704 172.817 174.900 -0.631 0.000 1.110 51 G CA -0.590 44.206 45.100 -0.506 0.000 1.269 51 G HN 0.508 nan 8.290 nan 0.000 0.581 52 W N -0.090 121.408 121.300 0.330 0.000 3.031 52 W HA 0.699 5.386 4.660 0.044 0.000 0.337 52 W C -1.119 175.413 176.519 0.021 0.000 1.187 52 W CA -0.546 56.913 57.345 0.190 0.000 1.166 52 W CB 2.204 31.733 29.460 0.115 0.000 1.437 52 W HN 0.505 nan 8.180 nan 0.000 0.551 53 N N 2.137 120.890 118.700 0.087 0.000 2.616 53 N HA 0.323 5.102 4.740 0.065 0.000 0.281 53 N C -2.624 172.854 175.510 -0.054 0.000 1.145 53 N CA -0.941 51.993 53.050 -0.193 0.000 0.919 53 N CB 1.840 39.772 38.487 -0.925 0.000 1.509 53 N HN 0.031 nan 8.380 nan 0.000 0.537 54 P HA 0.398 nan 4.420 nan 0.000 0.276 54 P C 0.403 177.747 177.300 0.075 0.000 1.252 54 P CA -0.348 62.769 63.100 0.028 0.000 0.802 54 P CB 0.781 32.506 31.700 0.041 0.000 1.035 55 G N 0.209 109.051 108.800 0.071 0.000 2.616 55 G HA2 0.532 4.531 3.960 0.065 0.000 0.268 55 G HA3 0.532 4.531 3.960 0.065 0.000 0.268 55 G C -0.339 174.396 174.900 -0.274 0.000 1.213 55 G CA -0.225 44.857 45.100 -0.031 0.000 0.926 55 G HN 0.797 nan 8.290 nan 0.000 0.523 56 T N -2.794 111.548 114.554 -0.355 0.000 2.906 56 T HA 0.387 4.777 4.350 0.065 0.000 0.295 56 T C 0.124 174.707 174.700 -0.195 0.000 1.075 56 T CA -0.710 61.226 62.100 -0.273 0.000 1.005 56 T CB 2.277 71.058 68.868 -0.146 0.000 1.136 56 T HN 0.255 nan 8.240 nan 0.000 0.498 57 D N 0.570 120.980 120.400 0.018 0.000 2.219 57 D HA -0.039 4.641 4.640 0.065 0.000 0.205 57 D C 0.831 177.225 176.300 0.156 0.000 0.970 57 D CA 0.912 55.048 54.000 0.227 0.000 0.851 57 D CB 0.103 40.998 40.800 0.158 0.000 0.943 57 D HN 0.541 nan 8.370 nan 0.000 0.488 58 N N 0.436 119.144 118.700 0.013 0.000 2.235 58 N HA 0.023 4.802 4.740 0.065 0.000 0.231 58 N C 0.200 175.645 175.510 -0.108 0.000 1.177 58 N CA -0.194 52.829 53.050 -0.045 0.000 0.874 58 N CB 1.453 39.916 38.487 -0.040 0.000 1.097 58 N HN 0.108 nan 8.380 nan 0.000 0.518 59 R N 1.140 121.546 120.500 -0.156 0.000 2.537 59 R HA 0.183 4.562 4.340 0.065 0.000 0.280 59 R C -0.631 175.547 176.300 -0.203 0.000 1.058 59 R CA 0.153 56.103 56.100 -0.251 0.000 1.057 59 R CB 0.604 30.658 30.300 -0.409 0.000 0.973 59 R HN -0.243 nan 8.270 nan 0.000 0.438 60 V N 7.362 127.173 119.914 -0.171 0.000 2.313 60 V HA 0.295 4.454 4.120 0.065 0.000 0.278 60 V C 0.113 176.186 176.094 -0.035 0.000 1.017 60 V CA -0.560 61.690 62.300 -0.083 0.000 0.823 60 V CB 1.131 32.927 31.823 -0.046 0.000 1.010 60 V HN 0.667 nan 8.190 nan 0.000 0.443 61 I N 6.365 126.956 120.570 0.034 0.000 2.353 61 I HA 0.429 4.638 4.170 0.065 0.000 0.293 61 I C 0.012 176.293 176.117 0.273 0.000 0.992 61 I CA -0.300 61.117 61.300 0.196 0.000 1.268 61 I CB 1.254 39.420 38.000 0.277 0.000 1.387 61 I HN 0.687 nan 8.210 nan 0.000 0.478 62 N N 7.330 126.218 118.700 0.313 0.000 2.314 62 N HA 0.455 5.234 4.740 0.065 0.000 0.294 62 N C -1.398 174.305 175.510 0.322 0.000 1.029 62 N CA -0.582 52.617 53.050 0.248 0.000 0.845 62 N CB 2.340 40.919 38.487 0.154 0.000 1.321 62 N HN 0.653 nan 8.380 nan 0.000 0.481 63 Y N -1.402 118.977 120.300 0.133 0.000 2.655 63 Y HA 0.749 5.336 4.550 0.062 0.000 0.336 63 Y C -1.194 174.752 175.900 0.075 0.000 1.154 63 Y CA -1.013 57.152 58.100 0.108 0.000 1.055 63 Y CB 1.339 39.877 38.460 0.130 0.000 1.295 63 Y HN 0.656 nan 8.280 nan 0.000 0.465 64 T N -0.196 114.359 114.554 0.001 0.000 2.903 64 T HA 0.953 5.342 4.350 0.065 0.000 0.299 64 T C -1.036 173.734 174.700 0.117 0.000 1.093 64 T CA -0.289 61.768 62.100 -0.071 0.000 1.002 64 T CB 1.576 70.419 68.868 -0.043 0.000 1.127 64 T HN 1.786 nan 8.240 nan 0.000 0.488 65 A N 1.223 124.109 122.820 0.110 0.000 2.589 65 A HA 0.659 5.018 4.320 0.065 0.000 0.296 65 A C -1.718 175.950 177.584 0.141 0.000 1.062 65 A CA -0.748 51.376 52.037 0.145 0.000 0.686 65 A CB 1.851 20.997 19.000 0.243 0.000 1.282 65 A HN 0.829 nan 8.150 nan 0.000 0.404 66 D N 1.245 121.722 120.400 0.127 0.000 2.472 66 D HA 0.387 5.067 4.640 0.065 0.000 0.234 66 D C -1.659 174.779 176.300 0.231 0.000 1.088 66 D CA 0.160 54.239 54.000 0.131 0.000 0.882 66 D CB 0.426 41.266 40.800 0.067 0.000 1.037 66 D HN 0.382 nan 8.370 nan 0.000 0.520 67 Y N 3.735 124.104 120.300 0.114 0.000 2.342 67 Y HA 0.419 5.009 4.550 0.067 0.000 0.338 67 Y C -0.458 175.526 175.900 0.141 0.000 0.965 67 Y CA -0.942 57.260 58.100 0.169 0.000 1.159 67 Y CB 0.743 39.326 38.460 0.205 0.000 1.157 67 Y HN 0.200 nan 8.280 nan 0.000 0.486 68 R N 7.751 128.186 120.500 -0.108 0.000 2.585 68 R HA 0.298 4.677 4.340 0.065 0.000 0.278 68 R C -2.890 173.233 176.300 -0.295 0.000 1.663 68 R CA -1.665 54.307 56.100 -0.214 0.000 1.592 68 R CB 0.830 31.066 30.300 -0.107 0.000 1.200 68 R HN 0.450 nan 8.270 nan 0.000 0.611 69 P HA 0.125 nan 4.420 nan 0.000 0.279 69 P C -1.095 176.148 177.300 -0.096 0.000 1.252 69 P CA -0.585 62.410 63.100 -0.175 0.000 0.811 69 P CB 1.215 32.806 31.700 -0.182 0.000 1.035 70 N N 0.212 118.911 118.700 -0.002 0.000 2.640 70 N HA 0.460 5.240 4.740 0.065 0.000 0.262 70 N C -0.269 175.302 175.510 0.101 0.000 1.174 70 N CA -0.226 52.829 53.050 0.008 0.000 0.791 70 N CB 0.346 38.796 38.487 -0.061 0.000 1.279 70 N HN 0.776 nan 8.380 nan 0.000 0.535 71 G N 2.237 111.117 108.800 0.134 0.000 2.341 71 G HA2 -0.213 3.786 3.960 0.065 0.000 0.196 71 G HA3 -0.213 3.786 3.960 0.065 0.000 0.196 71 G C -1.279 173.755 174.900 0.225 0.000 1.231 71 G CA -0.888 44.317 45.100 0.175 0.000 1.155 71 G HN 0.547 nan 8.290 nan 0.000 0.529 72 N N 0.854 119.692 118.700 0.230 0.000 2.402 72 N HA 0.551 5.330 4.740 0.065 0.000 0.252 72 N C -0.330 175.254 175.510 0.124 0.000 1.118 72 N CA 0.885 54.058 53.050 0.205 0.000 0.945 72 N CB 0.854 39.443 38.487 0.170 0.000 1.147 72 N HN 0.983 nan 8.380 nan 0.000 0.495 73 S N 3.435 119.220 115.700 0.143 0.000 2.556 73 S HA 0.595 5.105 4.470 0.065 0.000 0.271 73 S C -1.728 173.052 174.600 0.300 0.000 1.135 73 S CA -0.603 57.674 58.200 0.129 0.000 0.858 73 S CB 0.524 64.007 63.200 0.471 0.000 1.114 73 S HN 0.415 nan 8.310 nan 0.000 0.468 74 Y N 1.492 121.986 120.300 0.324 0.000 2.545 74 Y HA 0.715 5.304 4.550 0.065 0.000 0.348 74 Y C -0.718 175.235 175.900 0.089 0.000 1.002 74 Y CA -1.343 56.933 58.100 0.294 0.000 1.039 74 Y CB 1.867 40.469 38.460 0.236 0.000 1.271 74 Y HN 0.544 nan 8.280 nan 0.000 0.467 75 L N 2.721 124.012 121.223 0.114 0.000 2.343 75 L HA 0.930 5.309 4.340 0.065 0.000 0.278 75 L C -1.020 175.881 176.870 0.052 0.000 0.996 75 L CA -0.308 54.411 54.840 -0.201 0.000 0.831 75 L CB 0.886 42.526 42.059 -0.698 0.000 1.232 75 L HN 0.739 nan 8.230 nan 0.000 0.413 76 A N 3.756 126.632 122.820 0.094 0.000 2.608 76 A HA 0.675 5.034 4.320 0.065 0.000 0.292 76 A C -1.531 176.136 177.584 0.139 0.000 1.066 76 A CA -0.626 51.504 52.037 0.154 0.000 0.676 76 A CB 1.114 20.310 19.000 0.328 0.000 1.277 76 A HN 0.376 nan 8.150 nan 0.000 0.413 77 V N 1.454 121.445 119.914 0.128 0.000 2.572 77 V HA 0.392 4.551 4.120 0.065 0.000 0.291 77 V C -0.412 175.819 176.094 0.229 0.000 1.039 77 V CA 0.518 62.919 62.300 0.168 0.000 1.055 77 V CB 0.645 32.545 31.823 0.129 0.000 0.969 77 V HN 0.892 nan 8.190 nan 0.000 0.482 78 Y N 3.392 123.695 120.300 0.005 0.000 2.470 78 Y HA 0.784 5.372 4.550 0.063 0.000 0.341 78 Y C 0.012 175.689 175.900 -0.372 0.000 1.021 78 Y CA -0.079 57.830 58.100 -0.319 0.000 1.025 78 Y CB 2.091 40.373 38.460 -0.297 0.000 1.266 78 Y HN 0.804 nan 8.280 nan 0.000 0.448 79 G N 2.299 110.079 108.800 -1.699 0.000 2.548 79 G HA2 0.470 4.470 3.960 0.065 0.000 0.301 79 G HA3 0.470 4.470 3.960 0.065 0.000 0.301 79 G C -2.522 171.330 174.900 -1.746 0.000 1.349 79 G CA -0.874 43.337 45.100 -1.483 0.000 0.792 79 G HN 0.576 nan 8.290 nan 0.000 0.481 80 W N -0.617 120.054 121.300 -1.048 0.000 3.029 80 W HA 0.733 5.431 4.660 0.063 0.000 0.339 80 W C 0.133 176.491 176.519 -0.267 0.000 1.198 80 W CA -0.255 56.682 57.345 -0.680 0.000 1.148 80 W CB 2.217 31.204 29.460 -0.788 0.000 1.451 80 W HN 0.803 nan 8.180 nan 0.000 0.564 81 T N -1.174 113.412 114.554 0.054 0.000 2.883 81 T HA 0.821 5.210 4.350 0.065 0.000 0.296 81 T C -0.873 173.796 174.700 -0.051 0.000 1.117 81 T CA -1.233 60.852 62.100 -0.025 0.000 1.006 81 T CB 2.236 71.043 68.868 -0.103 0.000 1.191 81 T HN 0.449 nan 8.240 nan 0.000 0.508 82 R N 0.781 121.231 120.500 -0.084 0.000 2.750 82 R HA 0.587 4.966 4.340 0.065 0.000 0.281 82 R C -0.703 175.555 176.300 -0.070 0.000 0.972 82 R CA -0.976 55.075 56.100 -0.081 0.000 0.912 82 R CB 1.211 31.454 30.300 -0.096 0.000 1.187 82 R HN 0.965 nan 8.270 nan 0.000 0.464 83 N N 1.495 120.165 118.700 -0.050 0.000 2.641 83 N HA -0.109 4.671 4.740 0.065 0.000 0.267 83 N C -2.556 172.935 175.510 -0.031 0.000 1.087 83 N CA 0.111 53.140 53.050 -0.034 0.000 0.731 83 N CB -0.232 38.231 38.487 -0.040 0.000 0.886 83 N HN 0.378 nan 8.380 nan 0.000 0.547 84 P HA 0.216 nan 4.420 nan 0.000 0.279 84 P C -0.320 176.973 177.300 -0.011 0.000 1.252 84 P CA -0.801 62.307 63.100 0.014 0.000 0.811 84 P CB 0.918 32.659 31.700 0.069 0.000 1.035 85 L N 3.096 124.316 121.223 -0.005 0.000 2.369 85 L HA 0.285 4.664 4.340 0.065 0.000 0.279 85 L C -0.606 176.251 176.870 -0.021 0.000 1.108 85 L CA 0.429 55.251 54.840 -0.031 0.000 0.852 85 L CB -0.809 41.214 42.059 -0.060 0.000 1.169 85 L HN 0.170 nan 8.230 nan 0.000 0.452 86 I N 4.741 125.262 120.570 -0.081 0.000 2.619 86 I HA 0.357 4.566 4.170 0.065 0.000 0.292 86 I C -0.459 175.374 176.117 -0.474 0.000 1.100 86 I CA -0.479 60.673 61.300 -0.247 0.000 1.043 86 I CB 1.992 39.766 38.000 -0.378 0.000 1.239 86 I HN 0.617 nan 8.210 nan 0.000 0.420 87 E N 6.124 125.874 120.200 -0.749 0.000 2.133 87 E HA 0.480 4.870 4.350 0.065 0.000 0.274 87 E C -1.765 174.314 176.600 -0.868 0.000 0.930 87 E CA -0.454 55.098 56.400 -1.413 0.000 0.770 87 E CB 1.418 30.201 29.700 -1.528 0.000 1.104 87 E HN 0.459 nan 8.360 nan 0.000 0.403 88 Y N 2.383 122.163 120.300 -0.867 0.000 2.562 88 Y HA 0.660 5.248 4.550 0.063 0.000 0.343 88 Y C -1.805 173.820 175.900 -0.458 0.000 1.025 88 Y CA -1.204 56.585 58.100 -0.517 0.000 1.082 88 Y CB 0.946 39.360 38.460 -0.078 0.000 1.264 88 Y HN 0.322 nan 8.280 nan 0.000 0.478 89 Y N 0.576 120.840 120.300 -0.059 0.000 2.524 89 Y HA 0.638 5.227 4.550 0.065 0.000 0.347 89 Y C -1.183 174.887 175.900 0.282 0.000 1.005 89 Y CA -1.476 56.649 58.100 0.042 0.000 1.025 89 Y CB 2.627 40.908 38.460 -0.297 0.000 1.275 89 Y HN 0.578 nan 8.280 nan 0.000 0.460 90 V N 3.836 123.986 119.914 0.394 0.000 2.327 90 V HA 0.265 4.424 4.120 0.065 0.000 0.272 90 V C -0.757 175.515 176.094 0.296 0.000 1.019 90 V CA -0.860 61.564 62.300 0.207 0.000 0.814 90 V CB 1.080 32.784 31.823 -0.198 0.000 1.040 90 V HN 0.572 nan 8.190 nan 0.000 0.440 91 V N 5.052 125.201 119.914 0.392 0.000 2.415 91 V HA 0.203 4.362 4.120 0.065 0.000 0.267 91 V C 1.255 177.584 176.094 0.391 0.000 1.042 91 V CA 0.072 62.583 62.300 0.351 0.000 1.000 91 V CB 0.930 32.908 31.823 0.259 0.000 1.015 91 V HN 0.817 nan 8.190 nan 0.000 0.478 92 E N 2.189 122.580 120.200 0.319 0.000 2.140 92 E HA 0.101 4.490 4.350 0.065 0.000 0.191 92 E C 0.800 177.556 176.600 0.259 0.000 0.973 92 E CA 0.478 57.060 56.400 0.304 0.000 0.829 92 E CB 0.766 30.638 29.700 0.288 0.000 0.781 92 E HN 0.610 nan 8.360 nan 0.000 0.466 93 S N -0.900 114.968 115.700 0.279 0.000 2.570 93 S HA 0.579 5.088 4.470 0.065 0.000 0.270 93 S C -1.705 173.190 174.600 0.491 0.000 1.149 93 S CA -0.858 57.509 58.200 0.278 0.000 0.837 93 S CB 0.763 64.149 63.200 0.309 0.000 1.124 93 S HN 0.099 nan 8.310 nan 0.000 0.465 94 F N -0.118 120.067 119.950 0.391 0.000 2.745 94 F HA 0.894 5.460 4.527 0.064 0.000 0.316 94 F C 0.402 176.414 175.800 0.354 0.000 1.155 94 F CA -0.471 57.804 58.000 0.458 0.000 0.937 94 F CB 0.445 39.684 39.000 0.398 0.000 1.361 94 F HN 0.721 nan 8.300 nan 0.000 0.472 95 G N -0.048 109.105 108.800 0.588 0.000 3.372 95 G HA2 0.335 4.334 3.960 0.065 0.000 0.178 95 G HA3 0.335 4.334 3.960 0.065 0.000 0.178 95 G C 0.761 175.880 174.900 0.366 0.000 1.817 95 G CA 0.270 45.576 45.100 0.343 0.000 0.996 95 G HN 1.036 nan 8.290 nan 0.000 0.559 96 T N -3.043 111.693 114.554 0.303 0.000 3.023 96 T HA 0.064 4.453 4.350 0.065 0.000 0.266 96 T C 0.532 175.427 174.700 0.323 0.000 1.093 96 T CA 0.537 62.795 62.100 0.265 0.000 1.129 96 T CB -0.192 68.792 68.868 0.193 0.000 0.899 96 T HN 0.190 nan 8.240 nan 0.000 0.491 97 Y N 2.662 123.094 120.300 0.219 0.000 2.353 97 Y HA 0.458 5.047 4.550 0.065 0.000 0.340 97 Y C -0.586 175.311 175.900 -0.005 0.000 0.972 97 Y CA -2.494 55.667 58.100 0.103 0.000 1.157 97 Y CB 0.713 39.208 38.460 0.059 0.000 1.157 97 Y HN 0.003 nan 8.280 nan 0.000 0.495 98 D N 8.529 128.503 120.400 -0.711 0.000 2.325 98 D HA 0.172 4.852 4.640 0.065 0.000 0.251 98 D C -1.978 173.456 176.300 -1.442 0.000 1.196 98 D CA -2.085 51.272 54.000 -1.073 0.000 0.866 98 D CB 1.990 42.433 40.800 -0.594 0.000 1.101 98 D HN 0.388 nan 8.370 nan 0.000 0.476 99 P HA -0.139 nan 4.420 nan 0.000 0.221 99 P C 1.255 177.715 177.300 -1.400 0.000 1.145 99 P CA 0.959 63.190 63.100 -1.449 0.000 0.795 99 P CB 0.153 30.844 31.700 -1.683 0.000 0.775 100 S N -2.599 112.343 115.700 -1.263 0.000 2.481 100 S HA -0.037 4.472 4.470 0.065 0.000 0.231 100 S C 0.883 174.984 174.600 -0.833 0.000 0.996 100 S CA 0.392 57.773 58.200 -1.366 0.000 0.942 100 S CB -1.673 60.777 63.200 -1.249 0.000 0.768 100 S HN 0.048 nan 8.310 nan 0.000 0.520 101 T N 2.900 117.040 114.554 -0.691 0.000 2.778 101 T HA 0.406 4.795 4.350 0.065 0.000 0.282 101 T C 1.333 175.876 174.700 -0.261 0.000 0.983 101 T CA 0.754 62.617 62.100 -0.395 0.000 1.193 101 T CB -0.183 68.489 68.868 -0.327 0.000 0.938 101 T HN 0.922 nan 8.240 nan 0.000 0.523 102 G N 2.360 111.058 108.800 -0.171 0.000 2.166 102 G HA2 -0.109 3.891 3.960 0.065 0.000 0.260 102 G HA3 -0.109 3.891 3.960 0.065 0.000 0.260 102 G C 0.265 175.104 174.900 -0.101 0.000 0.986 102 G CA 0.009 45.049 45.100 -0.100 0.000 0.683 102 G HN 1.183 nan 8.290 nan 0.000 0.527 103 A N -0.488 122.228 122.820 -0.173 0.000 2.279 103 A HA 0.777 5.136 4.320 0.065 0.000 0.303 103 A C 0.633 178.256 177.584 0.065 0.000 1.108 103 A CA 0.549 52.521 52.037 -0.109 0.000 0.830 103 A CB 0.696 19.495 19.000 -0.335 0.000 1.106 103 A HN 0.679 nan 8.150 nan 0.000 0.493 104 T N 2.034 116.654 114.554 0.110 0.000 2.727 104 T HA 0.260 4.649 4.350 0.065 0.000 0.295 104 T C 0.449 175.232 174.700 0.139 0.000 0.915 104 T CA 0.093 62.254 62.100 0.101 0.000 1.066 104 T CB -0.190 68.710 68.868 0.052 0.000 0.891 104 T HN 0.601 nan 8.240 nan 0.000 0.516 105 R N 3.692 124.251 120.500 0.098 0.000 2.442 105 R HA 0.188 4.567 4.340 0.065 0.000 0.291 105 R C 0.489 176.698 176.300 -0.151 0.000 1.069 105 R CA -0.131 55.892 56.100 -0.129 0.000 1.022 105 R CB 0.273 30.498 30.300 -0.125 0.000 0.976 105 R HN 0.452 nan 8.270 nan 0.000 0.443 106 M N 3.651 123.114 119.600 -0.228 0.000 2.785 106 M HA 0.243 4.762 4.480 0.065 0.000 0.374 106 M C 0.419 176.647 176.300 -0.121 0.000 1.221 106 M CA 0.135 55.350 55.300 -0.142 0.000 0.912 106 M CB 0.171 32.691 32.600 -0.133 0.000 1.355 106 M HN 0.942 nan 8.290 nan 0.000 0.513 107 G N 1.277 109.989 108.800 -0.146 0.000 2.472 107 G HA2 -0.097 3.902 3.960 0.065 0.000 0.205 107 G HA3 -0.097 3.902 3.960 0.065 0.000 0.205 107 G C -0.617 174.231 174.900 -0.087 0.000 1.270 107 G CA -0.263 44.782 45.100 -0.091 0.000 0.974 107 G HN 0.738 nan 8.290 nan 0.000 0.542 108 S N -2.444 113.244 115.700 -0.020 0.000 2.625 108 S HA 0.859 5.368 4.470 0.065 0.000 0.271 108 S C -1.183 173.447 174.600 0.051 0.000 1.161 108 S CA 0.185 58.404 58.200 0.032 0.000 0.820 108 S CB 1.857 65.075 63.200 0.031 0.000 1.137 108 S HN 2.390 nan 8.310 nan 0.000 0.470 109 V N 1.440 121.411 119.914 0.094 0.000 2.808 109 V HA 0.815 4.974 4.120 0.065 0.000 0.308 109 V C -0.997 175.148 176.094 0.086 0.000 1.099 109 V CA 0.100 62.417 62.300 0.027 0.000 0.920 109 V CB 2.124 33.895 31.823 -0.087 0.000 1.014 109 V HN 1.441 nan 8.190 nan 0.000 0.425 110 T N 1.984 116.557 114.554 0.030 0.000 2.758 110 T HA 0.765 5.155 4.350 0.065 0.000 0.285 110 T C -0.362 174.344 174.700 0.010 0.000 0.981 110 T CA -0.434 61.709 62.100 0.072 0.000 0.965 110 T CB 1.265 70.158 68.868 0.042 0.000 0.927 110 T HN 1.124 nan 8.240 nan 0.000 0.448 111 T N 1.691 116.288 114.554 0.071 0.000 2.957 111 T HA 0.378 4.768 4.350 0.065 0.000 0.336 111 T C -1.294 173.476 174.700 0.117 0.000 1.462 111 T CA -0.448 61.646 62.100 -0.010 0.000 1.073 111 T CB 0.902 69.620 68.868 -0.250 0.000 1.319 111 T HN 0.764 nan 8.240 nan 0.000 0.485 112 D N 2.242 122.684 120.400 0.070 0.000 2.772 112 D HA -0.198 4.481 4.640 0.065 0.000 0.233 112 D C 1.018 177.393 176.300 0.125 0.000 1.143 112 D CA 1.944 56.008 54.000 0.107 0.000 0.700 112 D CB -1.492 39.403 40.800 0.158 0.000 1.076 112 D HN 1.671 nan 8.370 nan 0.000 0.430 113 G N -1.339 107.516 108.800 0.092 0.000 2.184 113 G HA2 -0.164 3.835 3.960 0.065 0.000 0.264 113 G HA3 -0.164 3.835 3.960 0.065 0.000 0.264 113 G C 0.552 175.501 174.900 0.080 0.000 0.975 113 G CA 0.702 45.846 45.100 0.074 0.000 0.642 113 G HN 1.001 nan 8.290 nan 0.000 0.536 114 G N -1.877 107.003 108.800 0.132 0.000 2.730 114 G HA2 0.745 4.745 3.960 0.065 0.000 0.289 114 G HA3 0.745 4.745 3.960 0.065 0.000 0.289 114 G C -0.827 174.138 174.900 0.108 0.000 1.341 114 G CA 0.318 45.460 45.100 0.070 0.000 0.932 114 G HN 0.638 nan 8.290 nan 0.000 0.481 115 T N 0.233 114.771 114.554 -0.027 0.000 2.841 115 T HA 0.581 4.971 4.350 0.065 0.000 0.283 115 T C -1.599 173.090 174.700 -0.017 0.000 1.000 115 T CA -0.043 62.100 62.100 0.072 0.000 0.977 115 T CB 1.079 69.971 68.868 0.041 0.000 0.979 115 T HN 0.319 nan 8.240 nan 0.000 0.446 116 Y N 1.552 121.929 120.300 0.129 0.000 2.391 116 Y HA 0.428 5.016 4.550 0.064 0.000 0.341 116 Y C 0.504 176.493 175.900 0.149 0.000 0.965 116 Y CA -1.259 56.957 58.100 0.195 0.000 1.067 116 Y CB 1.413 40.059 38.460 0.310 0.000 1.199 116 Y HN 0.470 nan 8.280 nan 0.000 0.450 117 N N 3.115 121.985 118.700 0.283 0.000 2.498 117 N HA 0.450 5.230 4.740 0.065 0.000 0.287 117 N C -0.819 174.693 175.510 0.002 0.000 1.097 117 N CA -0.256 52.831 53.050 0.063 0.000 0.973 117 N CB 1.496 40.000 38.487 0.029 0.000 1.153 117 N HN 0.574 nan 8.380 nan 0.000 0.472 118 I N 2.473 122.907 120.570 -0.228 0.000 2.392 118 I HA 0.331 4.541 4.170 0.065 0.000 0.295 118 I C -0.768 175.056 176.117 -0.488 0.000 0.985 118 I CA -0.525 60.709 61.300 -0.111 0.000 1.221 118 I CB 0.603 38.638 38.000 0.058 0.000 1.366 118 I HN 0.358 nan 8.210 nan 0.000 0.467 119 Y N 4.000 124.341 120.300 0.068 0.000 2.588 119 Y HA 0.615 5.203 4.550 0.064 0.000 0.343 119 Y C -0.342 175.624 175.900 0.111 0.000 1.065 119 Y CA -1.002 57.120 58.100 0.036 0.000 1.038 119 Y CB 1.770 40.198 38.460 -0.053 0.000 1.297 119 Y HN 0.403 nan 8.280 nan 0.000 0.467 120 R N 0.978 121.637 120.500 0.265 0.000 2.621 120 R HA 0.753 5.132 4.340 0.065 0.000 0.292 120 R C -1.274 175.192 176.300 0.276 0.000 0.969 120 R CA -0.396 55.862 56.100 0.264 0.000 0.887 120 R CB 1.771 32.109 30.300 0.063 0.000 1.180 120 R HN 0.957 nan 8.270 nan 0.000 0.450 121 T N -0.238 114.534 114.554 0.364 0.000 2.804 121 T HA 0.413 4.802 4.350 0.065 0.000 0.290 121 T C -0.913 173.953 174.700 0.277 0.000 1.099 121 T CA -0.855 61.410 62.100 0.274 0.000 1.011 121 T CB 2.053 71.092 68.868 0.285 0.000 1.291 121 T HN 0.536 nan 8.240 nan 0.000 0.523 122 Q N -0.319 119.553 119.800 0.121 0.000 2.359 122 Q HA 0.516 4.896 4.340 0.065 0.000 0.274 122 Q C -1.535 174.337 176.000 -0.213 0.000 1.074 122 Q CA -0.813 54.956 55.803 -0.057 0.000 0.810 122 Q CB 2.005 30.703 28.738 -0.066 0.000 1.342 122 Q HN 0.648 nan 8.270 nan 0.000 0.427 123 R N 1.792 121.998 120.500 -0.490 0.000 2.387 123 R HA 0.537 4.916 4.340 0.065 0.000 0.314 123 R C -1.083 174.917 176.300 -0.500 0.000 0.958 123 R CA -0.639 55.141 56.100 -0.533 0.000 0.846 123 R CB 1.963 31.768 30.300 -0.826 0.000 1.147 123 R HN 0.314 nan 8.270 nan 0.000 0.447 124 V N 3.203 122.957 119.914 -0.267 0.000 2.435 124 V HA 0.165 4.325 4.120 0.065 0.000 0.290 124 V C 0.401 176.437 176.094 -0.097 0.000 1.030 124 V CA -0.852 61.344 62.300 -0.173 0.000 0.881 124 V CB 1.303 33.057 31.823 -0.116 0.000 0.983 124 V HN 0.933 nan 8.190 nan 0.000 0.445 125 N N 1.916 120.586 118.700 -0.049 0.000 2.705 125 N HA -0.193 4.586 4.740 0.065 0.000 0.255 125 N C -0.007 175.523 175.510 0.033 0.000 1.008 125 N CA 0.456 53.510 53.050 0.007 0.000 0.742 125 N CB -0.335 38.153 38.487 0.002 0.000 0.906 125 N HN 0.944 nan 8.380 nan 0.000 0.541 126 A N 0.566 123.426 122.820 0.068 0.000 2.330 126 A HA 0.758 5.117 4.320 0.065 0.000 0.329 126 A C -2.268 175.451 177.584 0.225 0.000 1.135 126 A CA -1.501 50.608 52.037 0.120 0.000 0.817 126 A CB 1.216 20.246 19.000 0.049 0.000 1.269 126 A HN 0.040 nan 8.150 nan 0.000 0.469 127 P HA 0.236 nan 4.420 nan 0.000 0.268 127 P C -0.272 177.051 177.300 0.039 0.000 1.205 127 P CA 0.377 63.528 63.100 0.085 0.000 0.771 127 P CB 1.122 32.868 31.700 0.076 0.000 0.858 128 S N 1.609 117.218 115.700 -0.152 0.000 2.688 128 S HA 0.338 4.847 4.470 0.065 0.000 0.275 128 S C 1.133 175.304 174.600 -0.715 0.000 1.175 128 S CA -0.773 57.092 58.200 -0.559 0.000 0.818 128 S CB 0.325 63.136 63.200 -0.648 0.000 1.157 128 S HN 0.411 nan 8.310 nan 0.000 0.482 129 I N -1.949 117.877 120.570 -1.240 0.000 3.083 129 I HA 0.203 4.412 4.170 0.065 0.000 0.273 129 I C 0.993 176.826 176.117 -0.475 0.000 1.297 129 I CA 1.078 61.883 61.300 -0.824 0.000 1.452 129 I CB -0.499 36.882 38.000 -1.031 0.000 1.078 129 I HN 0.649 nan 8.210 nan 0.000 0.484 130 E N 1.495 121.439 120.200 -0.426 0.000 2.624 130 E HA 0.379 4.769 4.350 0.065 0.000 0.210 130 E C 0.805 177.312 176.600 -0.155 0.000 0.997 130 E CA 0.185 56.439 56.400 -0.243 0.000 0.999 130 E CB 0.716 30.289 29.700 -0.212 0.000 1.040 130 E HN 0.670 nan 8.360 nan 0.000 0.469 131 G N 0.931 109.641 108.800 -0.150 0.000 2.545 131 G HA2 -0.232 3.767 3.960 0.065 0.000 0.216 131 G HA3 -0.232 3.767 3.960 0.065 0.000 0.216 131 G C -0.114 174.772 174.900 -0.024 0.000 1.314 131 G CA -0.632 44.430 45.100 -0.063 0.000 0.906 131 G HN 0.079 nan 8.290 nan 0.000 0.563 132 T N 2.916 117.482 114.554 0.020 0.000 2.769 132 T HA 0.540 4.929 4.350 0.065 0.000 0.293 132 T C 0.257 175.001 174.700 0.072 0.000 0.931 132 T CA 0.323 62.459 62.100 0.061 0.000 1.139 132 T CB 0.637 69.537 68.868 0.053 0.000 0.881 132 T HN 0.612 nan 8.240 nan 0.000 0.532 133 K N 1.964 122.455 120.400 0.153 0.000 2.522 133 K HA 0.515 4.874 4.320 0.065 0.000 0.275 133 K C -0.712 176.041 176.600 0.255 0.000 1.006 133 K CA -0.834 55.565 56.287 0.187 0.000 0.890 133 K CB 2.095 34.704 32.500 0.182 0.000 1.475 133 K HN 0.337 nan 8.250 nan 0.000 0.441 134 T N 2.074 116.719 114.554 0.152 0.000 2.770 134 T HA 0.704 5.093 4.350 0.065 0.000 0.283 134 T C -0.774 173.934 174.700 0.013 0.000 0.988 134 T CA -0.517 61.556 62.100 -0.046 0.000 0.957 134 T CB -0.077 68.730 68.868 -0.103 0.000 0.930 134 T HN 0.421 nan 8.240 nan 0.000 0.443 135 F N 0.431 120.268 119.950 -0.187 0.000 2.711 135 F HA 0.733 5.300 4.527 0.065 0.000 0.313 135 F C -1.743 173.879 175.800 -0.298 0.000 1.141 135 F CA -1.884 55.973 58.000 -0.239 0.000 0.941 135 F CB 0.739 39.689 39.000 -0.084 0.000 1.349 135 F HN 0.294 nan 8.300 nan 0.000 0.464 136 Y N 0.962 121.300 120.300 0.062 0.000 2.335 136 Y HA 0.569 5.158 4.550 0.065 0.000 0.323 136 Y C -0.094 175.719 175.900 -0.145 0.000 1.224 136 Y CA -0.591 57.477 58.100 -0.054 0.000 1.241 136 Y CB 1.203 39.663 38.460 -0.001 0.000 1.235 136 Y HN 0.513 nan 8.280 nan 0.000 0.492 137 Q N 1.423 121.260 119.800 0.062 0.000 2.353 137 Q HA 0.411 4.790 4.340 0.065 0.000 0.268 137 Q C -1.714 174.235 176.000 -0.085 0.000 1.045 137 Q CA -0.945 54.764 55.803 -0.155 0.000 0.811 137 Q CB 2.086 30.800 28.738 -0.041 0.000 1.305 137 Q HN 0.497 nan 8.270 nan 0.000 0.447 138 Y N 0.566 120.615 120.300 -0.418 0.000 2.409 138 Y HA 0.509 5.097 4.550 0.064 0.000 0.339 138 Y C -0.786 174.685 175.900 -0.715 0.000 1.033 138 Y CA -1.572 56.165 58.100 -0.604 0.000 1.094 138 Y CB 1.002 38.833 38.460 -1.049 0.000 1.210 138 Y HN 0.544 nan 8.280 nan 0.000 0.456 139 W N -0.022 121.146 121.300 -0.220 0.000 2.936 139 W HA 0.685 5.384 4.660 0.065 0.000 0.338 139 W C -0.773 175.878 176.519 0.221 0.000 1.121 139 W CA -0.712 56.652 57.345 0.033 0.000 1.209 139 W CB 1.979 31.473 29.460 0.057 0.000 1.420 139 W HN 0.195 nan 8.180 nan 0.000 0.516 140 S N 1.620 117.726 115.700 0.676 0.000 2.707 140 S HA 0.597 5.106 4.470 0.065 0.000 0.312 140 S C -1.194 173.807 174.600 0.668 0.000 1.116 140 S CA -0.622 57.997 58.200 0.698 0.000 1.078 140 S CB 0.921 64.493 63.200 0.621 0.000 0.997 140 S HN 0.213 nan 8.310 nan 0.000 0.477 141 V N 4.428 124.710 119.914 0.613 0.000 2.357 141 V HA 0.441 4.600 4.120 0.065 0.000 0.284 141 V C 0.482 176.775 176.094 0.332 0.000 1.018 141 V CA -0.893 61.672 62.300 0.440 0.000 0.841 141 V CB 1.249 33.208 31.823 0.227 0.000 0.991 141 V HN 0.731 nan 8.190 nan 0.000 0.437 142 R N 2.409 123.002 120.500 0.155 0.000 2.522 142 R HA 0.092 4.472 4.340 0.065 0.000 0.284 142 R C 1.564 177.845 176.300 -0.033 0.000 1.032 142 R CA 0.659 56.571 56.100 -0.314 0.000 1.049 142 R CB 0.874 30.953 30.300 -0.367 0.000 0.956 142 R HN 0.959 nan 8.270 nan 0.000 0.422 143 T N -0.713 113.796 114.554 -0.075 0.000 3.035 143 T HA -0.045 4.345 4.350 0.065 0.000 0.268 143 T C 0.775 175.482 174.700 0.011 0.000 1.109 143 T CA 0.449 62.561 62.100 0.020 0.000 1.119 143 T CB 0.175 69.051 68.868 0.013 0.000 0.900 143 T HN 0.289 nan 8.240 nan 0.000 0.503 144 S N 0.461 116.142 115.700 -0.032 0.000 2.647 144 S HA 0.450 4.959 4.470 0.065 0.000 0.300 144 S C -0.827 173.759 174.600 -0.023 0.000 1.129 144 S CA -0.997 57.188 58.200 -0.025 0.000 1.029 144 S CB 0.873 64.059 63.200 -0.024 0.000 1.007 144 S HN 0.369 nan 8.310 nan 0.000 0.484 145 K N 3.260 123.640 120.400 -0.033 0.000 2.326 145 K HA 0.370 4.729 4.320 0.065 0.000 0.275 145 K C 0.310 176.937 176.600 0.046 0.000 1.018 145 K CA -0.184 56.098 56.287 -0.010 0.000 0.962 145 K CB 0.518 32.961 32.500 -0.096 0.000 0.953 145 K HN 0.722 nan 8.250 nan 0.000 0.475 146 R N -0.818 119.747 120.500 0.109 0.000 2.764 146 R HA 0.360 4.740 4.340 0.065 0.000 0.270 146 R C -0.826 175.600 176.300 0.210 0.000 1.014 146 R CA -0.924 55.255 56.100 0.132 0.000 0.904 146 R CB 1.255 31.625 30.300 0.116 0.000 1.236 146 R HN 0.561 nan 8.270 nan 0.000 0.466 147 T N -1.956 112.714 114.554 0.192 0.000 3.533 147 T HA 0.562 4.951 4.350 0.065 0.000 0.275 147 T C -0.003 174.787 174.700 0.149 0.000 1.000 147 T CA -0.095 62.162 62.100 0.263 0.000 1.015 147 T CB 0.392 69.415 68.868 0.258 0.000 1.153 147 T HN 1.045 nan 8.240 nan 0.000 0.504 148 G N -1.233 107.522 108.800 -0.075 0.000 2.402 148 G HA2 0.639 4.638 3.960 0.065 0.000 0.301 148 G HA3 0.639 4.638 3.960 0.065 0.000 0.301 148 G C -0.348 174.232 174.900 -0.533 0.000 1.615 148 G CA 0.100 44.814 45.100 -0.644 0.000 0.889 148 G HN 1.286 nan 8.290 nan 0.000 0.647 149 G N -1.036 107.340 108.800 -0.707 0.000 2.302 149 G HA2 0.553 4.552 3.960 0.065 0.000 0.264 149 G HA3 0.553 4.552 3.960 0.065 0.000 0.264 149 G C -0.743 174.109 174.900 -0.080 0.000 1.335 149 G CA 0.293 45.253 45.100 -0.234 0.000 0.982 149 G HN 1.330 nan 8.290 nan 0.000 0.473 150 T N 0.015 114.617 114.554 0.079 0.000 2.855 150 T HA 0.633 5.022 4.350 0.065 0.000 0.281 150 T C -0.577 174.244 174.700 0.202 0.000 1.007 150 T CA -0.349 61.837 62.100 0.144 0.000 1.009 150 T CB 1.833 70.752 68.868 0.086 0.000 0.983 150 T HN 0.912 nan 8.240 nan 0.000 0.455 151 V N 3.355 123.390 119.914 0.202 0.000 2.409 151 V HA 0.326 4.485 4.120 0.065 0.000 0.290 151 V C 0.129 176.250 176.094 0.044 0.000 1.017 151 V CA -0.812 61.580 62.300 0.153 0.000 0.841 151 V CB 1.712 33.626 31.823 0.151 0.000 1.003 151 V HN 0.998 nan 8.190 nan 0.000 0.426 152 T N 6.866 121.420 114.554 -0.001 0.000 2.875 152 T HA 0.188 4.577 4.350 0.065 0.000 0.307 152 T C 1.409 176.010 174.700 -0.165 0.000 1.013 152 T CA -0.424 61.625 62.100 -0.085 0.000 0.970 152 T CB 0.473 69.283 68.868 -0.096 0.000 0.986 152 T HN 0.405 nan 8.240 nan 0.000 0.536 153 M N 1.821 121.272 119.600 -0.249 0.000 2.202 153 M HA -0.085 4.434 4.480 0.065 0.000 0.262 153 M C 2.560 178.478 176.300 -0.637 0.000 1.063 153 M CA 1.045 56.010 55.300 -0.559 0.000 1.097 153 M CB -1.486 30.727 32.600 -0.645 0.000 1.382 153 M HN 0.702 nan 8.290 nan 0.000 0.413 154 A N 0.804 123.440 122.820 -0.307 0.000 1.940 154 A HA -0.185 4.174 4.320 0.065 0.000 0.219 154 A C 2.008 179.445 177.584 -0.245 0.000 1.176 154 A CA 1.761 53.694 52.037 -0.173 0.000 0.631 154 A CB -0.684 18.257 19.000 -0.098 0.000 0.814 154 A HN 0.487 nan 8.150 nan 0.000 0.446 155 N N -0.543 117.961 118.700 -0.325 0.000 2.244 155 N HA -0.109 4.671 4.740 0.065 0.000 0.183 155 N C 1.546 176.720 175.510 -0.559 0.000 1.016 155 N CA 1.348 54.164 53.050 -0.389 0.000 0.866 155 N CB -0.542 37.699 38.487 -0.409 0.000 0.980 155 N HN 0.647 nan 8.380 nan 0.000 0.430 156 H N -0.364 118.312 119.070 -0.656 0.000 2.343 156 H HA 0.029 4.623 4.556 0.062 0.000 0.303 156 H C 1.674 176.229 175.328 -1.289 0.000 1.068 156 H CA 0.783 56.219 56.048 -1.020 0.000 1.359 156 H CB -0.323 28.709 29.762 -1.217 0.000 1.402 156 H HN 0.138 nan 8.280 nan 0.000 0.515 157 F N 1.911 121.354 119.950 -0.845 0.000 2.126 157 F HA -0.165 4.402 4.527 0.066 0.000 0.299 157 F C 2.278 177.890 175.800 -0.314 0.000 1.096 157 F CA 0.725 58.370 58.000 -0.591 0.000 1.255 157 F CB -0.782 38.028 39.000 -0.317 0.000 0.997 157 F HN 0.146 nan 8.300 nan 0.000 0.479 158 N N 0.202 118.854 118.700 -0.080 0.000 2.188 158 N HA -0.101 4.678 4.740 0.065 0.000 0.184 158 N C 2.058 177.527 175.510 -0.068 0.000 1.018 158 N CA 1.274 54.289 53.050 -0.059 0.000 0.858 158 N CB -0.623 37.819 38.487 -0.075 0.000 0.989 158 N HN 0.261 nan 8.380 nan 0.000 0.426 159 A N 0.803 123.535 122.820 -0.147 0.000 1.898 159 A HA -0.112 4.247 4.320 0.065 0.000 0.216 159 A C 1.860 179.504 177.584 0.099 0.000 1.181 159 A CA 0.934 52.934 52.037 -0.061 0.000 0.620 159 A CB -0.739 18.198 19.000 -0.106 0.000 0.819 159 A HN 0.286 nan 8.150 nan 0.000 0.442 160 W N 0.087 121.357 121.300 -0.051 0.000 2.379 160 W HA -0.019 4.683 4.660 0.070 0.000 0.307 160 W C 2.510 178.929 176.519 -0.167 0.000 1.200 160 W CA 0.802 58.065 57.345 -0.138 0.000 1.297 160 W CB -1.102 28.280 29.460 -0.130 0.000 1.140 160 W HN 0.337 nan 8.180 nan 0.000 0.507 161 R N 0.299 120.881 120.500 0.136 0.000 2.091 161 R HA -0.188 4.191 4.340 0.065 0.000 0.238 161 R C 2.107 178.409 176.300 0.004 0.000 1.136 161 R CA 1.752 57.877 56.100 0.042 0.000 0.959 161 R CB -0.757 29.561 30.300 0.030 0.000 0.856 161 R HN 0.341 nan 8.270 nan 0.000 0.437 162 Q N -0.227 119.576 119.800 0.005 0.000 2.224 162 Q HA -0.045 4.335 4.340 0.065 0.000 0.203 162 Q C 1.750 177.739 176.000 -0.020 0.000 0.970 162 Q CA 1.225 57.021 55.803 -0.011 0.000 0.865 162 Q CB 0.069 28.798 28.738 -0.015 0.000 0.922 162 Q HN 0.337 nan 8.270 nan 0.000 0.445 163 A N -0.060 122.749 122.820 -0.018 0.000 2.238 163 A HA 0.275 4.635 4.320 0.065 0.000 0.208 163 A C 1.380 178.917 177.584 -0.079 0.000 1.177 163 A CA 0.780 52.790 52.037 -0.044 0.000 0.804 163 A CB -0.270 18.706 19.000 -0.040 0.000 0.823 163 A HN 0.449 nan 8.150 nan 0.000 0.482 164 G N -1.286 107.470 108.800 -0.073 0.000 2.141 164 G HA2 -0.186 3.813 3.960 0.065 0.000 0.231 164 G HA3 -0.186 3.813 3.960 0.065 0.000 0.231 164 G C 0.008 174.829 174.900 -0.133 0.000 0.984 164 G CA 0.138 45.188 45.100 -0.084 0.000 0.660 164 G HN 0.486 nan 8.290 nan 0.000 0.525 165 L N 1.634 122.732 121.223 -0.208 0.000 2.315 165 L HA 0.350 4.729 4.340 0.065 0.000 0.278 165 L C 0.910 177.701 176.870 -0.132 0.000 1.088 165 L CA -0.550 54.042 54.840 -0.413 0.000 0.899 165 L CB 0.715 42.125 42.059 -1.082 0.000 1.277 165 L HN 0.229 nan 8.230 nan 0.000 0.431 166 Q N 3.019 122.854 119.800 0.058 0.000 2.364 166 Q HA 0.362 4.741 4.340 0.065 0.000 0.267 166 Q C -0.694 175.448 176.000 0.236 0.000 0.999 166 Q CA 0.165 56.037 55.803 0.114 0.000 0.886 166 Q CB 1.452 30.237 28.738 0.079 0.000 1.243 166 Q HN 0.533 nan 8.270 nan 0.000 0.415 167 L N 1.049 122.336 121.223 0.107 0.000 2.334 167 L HA 0.556 4.935 4.340 0.065 0.000 0.276 167 L C 0.630 177.438 176.870 -0.102 0.000 1.014 167 L CA -0.621 54.231 54.840 0.021 0.000 0.815 167 L CB 1.662 43.642 42.059 -0.132 0.000 1.268 167 L HN 0.742 nan 8.230 nan 0.000 0.428 168 G N 0.774 109.492 108.800 -0.137 0.000 2.695 168 G HA2 0.325 4.325 3.960 0.065 0.000 0.213 168 G HA3 0.325 4.325 3.960 0.065 0.000 0.213 168 G C -0.547 174.192 174.900 -0.269 0.000 1.406 168 G CA -0.422 44.587 45.100 -0.151 0.000 1.049 168 G HN 0.502 nan 8.290 nan 0.000 0.573 169 S N 0.383 115.964 115.700 -0.199 0.000 2.528 169 S HA 0.243 4.752 4.470 0.065 0.000 0.277 169 S C -0.205 174.277 174.600 -0.196 0.000 1.297 169 S CA -0.436 57.642 58.200 -0.203 0.000 1.052 169 S CB 0.288 63.425 63.200 -0.104 0.000 0.917 169 S HN 0.381 nan 8.310 nan 0.000 0.492 170 H N 2.554 121.585 119.070 -0.066 0.000 2.964 170 H HA 0.080 4.678 4.556 0.070 0.000 0.328 170 H C 0.450 175.752 175.328 -0.043 0.000 1.030 170 H CA 0.393 56.418 56.048 -0.039 0.000 1.445 170 H CB 0.514 30.265 29.762 -0.020 0.000 1.449 170 H HN 0.701 nan 8.280 nan 0.000 0.581 171 D N 1.109 121.557 120.400 0.079 0.000 2.443 171 D HA 0.101 4.780 4.640 0.065 0.000 0.249 171 D C -0.167 176.128 176.300 -0.009 0.000 1.218 171 D CA -0.485 53.490 54.000 -0.041 0.000 1.108 171 D CB 0.408 41.102 40.800 -0.177 0.000 1.197 171 D HN 0.458 nan 8.370 nan 0.000 0.600 172 Y N 0.100 120.356 120.300 -0.075 0.000 2.330 172 Y HA 0.381 4.969 4.550 0.063 0.000 0.341 172 Y C -0.416 175.523 175.900 0.065 0.000 1.278 172 Y CA -0.649 57.394 58.100 -0.095 0.000 1.453 172 Y CB 0.193 38.551 38.460 -0.170 0.000 1.342 172 Y HN 0.223 nan 8.280 nan 0.000 0.590 173 Q N 3.779 123.860 119.800 0.468 0.000 2.374 173 Q HA 0.561 4.940 4.340 0.065 0.000 0.250 173 Q C -1.747 174.593 176.000 0.568 0.000 0.918 173 Q CA -0.543 55.532 55.803 0.454 0.000 0.778 173 Q CB 1.204 30.195 28.738 0.422 0.000 1.328 173 Q HN 0.897 nan 8.270 nan 0.000 0.445 174 I N -0.692 120.169 120.570 0.485 0.000 3.042 174 I HA 0.681 4.890 4.170 0.065 0.000 0.310 174 I C -0.884 175.440 176.117 0.346 0.000 1.117 174 I CA -1.366 60.176 61.300 0.403 0.000 1.003 174 I CB 2.210 40.407 38.000 0.330 0.000 1.228 174 I HN 0.165 nan 8.210 nan 0.000 0.443 175 V N 3.231 123.316 119.914 0.286 0.000 2.334 175 V HA 0.662 4.821 4.120 0.065 0.000 0.267 175 V C 0.618 176.883 176.094 0.286 0.000 1.040 175 V CA -0.080 62.348 62.300 0.212 0.000 0.866 175 V CB 0.259 32.167 31.823 0.141 0.000 1.019 175 V HN 0.865 nan 8.190 nan 0.000 0.468 176 A N 4.206 127.173 122.820 0.245 0.000 2.322 176 A HA 0.916 5.275 4.320 0.065 0.000 0.327 176 A C 0.048 177.758 177.584 0.211 0.000 1.134 176 A CA -0.542 51.643 52.037 0.246 0.000 0.831 176 A CB 1.483 20.572 19.000 0.149 0.000 1.288 176 A HN 0.605 nan 8.150 nan 0.000 0.472 177 T N 0.892 115.596 114.554 0.249 0.000 2.829 177 T HA 0.598 4.987 4.350 0.065 0.000 0.280 177 T C -0.658 173.872 174.700 -0.283 0.000 0.999 177 T CA -0.323 61.861 62.100 0.141 0.000 0.983 177 T CB 1.372 70.504 68.868 0.439 0.000 0.968 177 T HN 0.725 nan 8.240 nan 0.000 0.446 178 E N 0.828 120.746 120.200 -0.470 0.000 2.367 178 E HA 0.699 5.088 4.350 0.065 0.000 0.273 178 E C -1.010 175.004 176.600 -0.977 0.000 0.903 178 E CA -0.882 54.983 56.400 -0.891 0.000 0.764 178 E CB 1.811 31.307 29.700 -0.340 0.000 1.252 178 E HN 0.823 nan 8.360 nan 0.000 0.446 179 G N 1.613 109.642 108.800 -1.286 0.000 2.706 179 G HA2 0.461 4.460 3.960 0.065 0.000 0.297 179 G HA3 0.461 4.460 3.960 0.065 0.000 0.297 179 G C -2.319 172.465 174.900 -0.194 0.000 1.403 179 G CA -0.476 44.263 45.100 -0.603 0.000 0.954 179 G HN 0.355 nan 8.290 nan 0.000 0.500 180 Y N 1.423 121.698 120.300 -0.042 0.000 2.322 180 Y HA 0.427 5.015 4.550 0.065 0.000 0.324 180 Y C -0.255 175.838 175.900 0.322 0.000 1.027 180 Y CA -1.239 56.939 58.100 0.130 0.000 1.179 180 Y CB 0.799 39.285 38.460 0.044 0.000 1.136 180 Y HN 0.732 nan 8.280 nan 0.000 0.449 181 Y N 1.870 122.005 120.300 -0.275 0.000 3.491 181 Y HA -0.276 4.313 4.550 0.065 0.000 0.215 181 Y C 0.479 176.418 175.900 0.065 0.000 1.219 181 Y CA 1.019 59.025 58.100 -0.156 0.000 1.485 181 Y CB -1.654 36.631 38.460 -0.292 0.000 1.450 181 Y HN 0.551 nan 8.280 nan 0.000 0.603 182 S N -1.553 114.337 115.700 0.317 0.000 2.806 182 S HA 0.957 5.466 4.470 0.065 0.000 0.315 182 S C 0.134 174.991 174.600 0.429 0.000 1.127 182 S CA -0.168 58.264 58.200 0.387 0.000 0.918 182 S CB 2.781 66.281 63.200 0.501 0.000 1.240 182 S HN 0.772 nan 8.310 nan 0.000 0.552 183 S N -1.387 114.416 115.700 0.171 0.000 2.618 183 S HA 0.988 5.497 4.470 0.065 0.000 0.277 183 S C -0.039 174.040 174.600 -0.869 0.000 1.138 183 S CA -0.270 57.693 58.200 -0.395 0.000 0.844 183 S CB 0.995 64.065 63.200 -0.217 0.000 1.127 183 S HN 2.350 nan 8.310 nan 0.000 0.474 184 G N 0.253 108.192 108.800 -1.434 0.000 2.352 184 G HA2 0.503 4.502 3.960 0.065 0.000 0.283 184 G HA3 0.503 4.502 3.960 0.065 0.000 0.283 184 G C -0.949 173.180 174.900 -1.286 0.000 1.308 184 G CA -0.043 44.302 45.100 -1.258 0.000 0.892 184 G HN 2.099 nan 8.290 nan 0.000 0.504 185 S N -1.414 113.907 115.700 -0.631 0.000 2.579 185 S HA 1.027 5.536 4.470 0.065 0.000 0.272 185 S C -0.545 174.205 174.600 0.250 0.000 1.141 185 S CA 0.367 58.503 58.200 -0.106 0.000 0.843 185 S CB 1.802 64.946 63.200 -0.094 0.000 1.122 185 S HN 2.637 nan 8.310 nan 0.000 0.468 186 A N 1.072 124.115 122.820 0.372 0.000 2.555 186 A HA 0.741 5.100 4.320 0.065 0.000 0.297 186 A C -0.793 176.870 177.584 0.131 0.000 1.060 186 A CA -0.668 51.590 52.037 0.369 0.000 0.710 186 A CB 1.489 20.881 19.000 0.653 0.000 1.282 186 A HN 0.853 nan 8.150 nan 0.000 0.399 187 T N 1.822 116.395 114.554 0.031 0.000 2.847 187 T HA 0.586 4.975 4.350 0.065 0.000 0.291 187 T C -0.824 173.762 174.700 -0.191 0.000 0.998 187 T CA -0.314 61.709 62.100 -0.128 0.000 0.967 187 T CB 1.153 69.975 68.868 -0.076 0.000 0.954 187 T HN 0.710 nan 8.240 nan 0.000 0.441 188 V N 3.965 123.581 119.914 -0.497 0.000 2.540 188 V HA 0.583 4.742 4.120 0.065 0.000 0.302 188 V C -0.351 175.526 176.094 -0.362 0.000 1.035 188 V CA -0.990 61.052 62.300 -0.430 0.000 0.873 188 V CB 1.967 33.404 31.823 -0.643 0.000 0.992 188 V HN 0.788 nan 8.190 nan 0.000 0.428 189 N N 3.281 121.913 118.700 -0.113 0.000 2.442 189 N HA 0.508 5.287 4.740 0.065 0.000 0.274 189 N C -1.118 174.399 175.510 0.012 0.000 1.002 189 N CA -0.262 52.741 53.050 -0.078 0.000 0.910 189 N CB 1.814 40.271 38.487 -0.050 0.000 1.244 189 N HN 0.394 nan 8.380 nan 0.000 0.492 190 V N 2.789 122.664 119.914 -0.065 0.000 2.407 190 V HA 0.821 4.981 4.120 0.065 0.000 0.278 190 V C 1.104 177.188 176.094 -0.017 0.000 1.037 190 V CA 0.203 62.509 62.300 0.009 0.000 0.900 190 V CB 0.297 32.061 31.823 -0.098 0.000 0.983 190 V HN 0.948 nan 8.190 nan 0.000 0.459 191 G N 0.000 108.932 108.800 0.221 0.000 5.446 191 G HA2 0.000 3.999 3.960 0.065 0.000 0.244 191 G HA3 0.000 3.999 3.960 0.065 0.000 0.244 191 G CA 0.000 45.273 45.100 0.289 0.000 0.502 191 G HN 0.000 nan 8.290 nan 0.000 0.925