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 2cmr_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPST LSASIGDRVT ITcRASEGIY HWLAWYQQKP GKAPKLLIYK DATA SEQUENCE ASSLASGAPS RFSGSGSGTD FTLTISSLQP DDFATYYcQQ YSNYPLTFGG DATA SEQUENCE GTKLEKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.305 176.300 0.008 0.000 2.045 1 D CA 0.000 54.007 54.000 0.012 0.000 0.868 1 D CB 0.000 40.806 40.800 0.010 0.000 0.688 2 I N 0.795 121.364 120.570 -0.002 0.000 2.396 2 I HA 0.128 4.304 4.170 0.011 0.000 0.289 2 I C 0.024 176.137 176.117 -0.007 0.000 1.056 2 I CA -0.421 60.876 61.300 -0.005 0.000 1.365 2 I CB 0.707 38.698 38.000 -0.015 0.000 1.407 2 I HN 0.050 nan 8.210 nan 0.000 0.509 3 Q N 7.236 127.040 119.800 0.007 0.000 2.256 3 Q HA 0.502 4.849 4.340 0.011 0.000 0.254 3 Q C -0.571 175.440 176.000 0.019 0.000 0.916 3 Q CA -0.408 55.404 55.803 0.016 0.000 0.932 3 Q CB 1.915 30.667 28.738 0.024 0.000 1.207 3 Q HN 0.465 nan 8.270 nan 0.000 0.426 4 M N 1.914 121.528 119.600 0.023 0.000 2.227 4 M HA 0.409 4.895 4.480 0.011 0.000 0.335 4 M C -0.444 175.892 176.300 0.059 0.000 1.053 4 M CA -0.387 54.929 55.300 0.027 0.000 0.973 4 M CB 1.339 33.939 32.600 -0.000 0.000 1.623 4 M HN 0.289 nan 8.290 nan 0.000 0.434 5 T N 3.334 117.928 114.554 0.067 0.000 2.809 5 T HA 0.482 4.839 4.350 0.011 0.000 0.284 5 T C -0.144 174.617 174.700 0.102 0.000 0.992 5 T CA -0.588 61.561 62.100 0.082 0.000 0.957 5 T CB 1.580 70.490 68.868 0.070 0.000 0.942 5 T HN 0.504 nan 8.240 nan 0.000 0.439 6 Q N 1.478 121.351 119.800 0.122 0.000 2.245 6 Q HA 0.711 5.058 4.340 0.011 0.000 0.256 6 Q C -0.600 175.482 176.000 0.136 0.000 0.942 6 Q CA -0.620 55.276 55.803 0.155 0.000 0.896 6 Q CB 1.823 30.674 28.738 0.188 0.000 1.272 6 Q HN 0.545 nan 8.270 nan 0.000 0.442 7 S N 1.873 117.661 115.700 0.146 0.000 2.540 7 S HA 0.602 5.079 4.470 0.011 0.000 0.275 7 S C -2.590 172.073 174.600 0.105 0.000 1.123 7 S CA -1.331 56.935 58.200 0.110 0.000 0.907 7 S CB 1.396 64.651 63.200 0.092 0.000 1.081 7 S HN 0.393 nan 8.310 nan 0.000 0.476 8 P HA 0.256 nan 4.420 nan 0.000 0.276 8 P C 0.595 177.944 177.300 0.082 0.000 1.261 8 P CA -0.354 62.789 63.100 0.072 0.000 0.800 8 P CB 0.890 32.624 31.700 0.057 0.000 1.066 9 S N 0.033 115.777 115.700 0.074 0.000 2.368 9 S HA -0.030 4.447 4.470 0.011 0.000 0.225 9 S C 0.773 175.417 174.600 0.074 0.000 1.030 9 S CA 1.621 59.865 58.200 0.074 0.000 0.999 9 S CB -0.808 62.431 63.200 0.065 0.000 0.844 9 S HN 0.800 nan 8.310 nan 0.000 0.459 10 T N -0.495 114.103 114.554 0.072 0.000 2.896 10 T HA 0.711 5.068 4.350 0.011 0.000 0.297 10 T C -1.298 173.453 174.700 0.084 0.000 1.108 10 T CA -0.849 61.300 62.100 0.082 0.000 1.004 10 T CB 1.724 70.636 68.868 0.073 0.000 1.159 10 T HN 0.238 nan 8.240 nan 0.000 0.499 11 L N 0.753 122.039 121.223 0.106 0.000 2.513 11 L HA 0.748 5.095 4.340 0.011 0.000 0.261 11 L C -1.171 175.790 176.870 0.153 0.000 0.945 11 L CA -0.288 54.614 54.840 0.104 0.000 0.848 11 L CB 2.452 44.556 42.059 0.075 0.000 1.334 11 L HN 0.918 nan 8.230 nan 0.000 0.407 12 S N 2.642 118.433 115.700 0.150 0.000 2.472 12 S HA 1.013 5.490 4.470 0.011 0.000 0.303 12 S C -0.750 173.957 174.600 0.177 0.000 1.099 12 S CA -0.123 58.195 58.200 0.198 0.000 1.077 12 S CB 1.643 64.964 63.200 0.203 0.000 1.031 12 S HN 0.994 nan 8.310 nan 0.000 0.487 13 A N 1.826 124.786 122.820 0.234 0.000 2.594 13 A HA 0.751 5.078 4.320 0.011 0.000 0.295 13 A C -0.361 177.350 177.584 0.211 0.000 1.071 13 A CA -0.710 51.441 52.037 0.190 0.000 0.685 13 A CB 1.161 20.250 19.000 0.148 0.000 1.285 13 A HN 0.588 nan 8.150 nan 0.000 0.405 14 S N 0.551 116.322 115.700 0.119 0.000 2.572 14 S HA 0.340 4.817 4.470 0.011 0.000 0.279 14 S C 0.510 175.217 174.600 0.178 0.000 1.341 14 S CA -0.144 58.102 58.200 0.076 0.000 1.043 14 S CB 0.022 63.238 63.200 0.027 0.000 0.887 14 S HN 0.478 nan 8.310 nan 0.000 0.516 15 I N 2.344 122.997 120.570 0.138 0.000 2.752 15 I HA 0.137 4.313 4.170 0.011 0.000 0.289 15 I C 1.494 177.669 176.117 0.096 0.000 1.197 15 I CA 1.155 62.575 61.300 0.200 0.000 1.432 15 I CB 0.014 38.079 38.000 0.108 0.000 1.359 15 I HN 0.977 nan 8.210 nan 0.000 0.571 16 G N 3.767 112.612 108.800 0.075 0.000 2.232 16 G HA2 -0.211 3.756 3.960 0.011 0.000 0.226 16 G HA3 -0.211 3.756 3.960 0.011 0.000 0.226 16 G C 0.017 174.915 174.900 -0.004 0.000 0.996 16 G CA -0.327 44.784 45.100 0.019 0.000 0.626 16 G HN 0.571 nan 8.290 nan 0.000 0.509 17 D N 0.469 120.875 120.400 0.010 0.000 2.358 17 D HA 0.524 5.171 4.640 0.011 0.000 0.244 17 D C 1.066 177.326 176.300 -0.066 0.000 1.163 17 D CA -0.093 53.898 54.000 -0.016 0.000 0.945 17 D CB 0.568 41.375 40.800 0.011 0.000 1.152 17 D HN 0.716 nan 8.370 nan 0.000 0.451 18 R N -0.491 119.962 120.500 -0.077 0.000 2.486 18 R HA 0.611 4.958 4.340 0.011 0.000 0.286 18 R C -0.875 175.351 176.300 -0.124 0.000 0.999 18 R CA -0.745 55.283 56.100 -0.121 0.000 0.993 18 R CB 0.962 31.197 30.300 -0.108 0.000 1.084 18 R HN 0.247 nan 8.270 nan 0.000 0.487 19 V N -1.090 118.715 119.914 -0.181 0.000 3.007 19 V HA 0.647 4.774 4.120 0.011 0.000 0.311 19 V C -0.871 175.100 176.094 -0.204 0.000 1.120 19 V CA -0.759 61.439 62.300 -0.171 0.000 0.980 19 V CB 2.168 33.879 31.823 -0.187 0.000 1.033 19 V HN 0.886 nan 8.190 nan 0.000 0.429 20 T N 5.031 119.491 114.554 -0.156 0.000 2.824 20 T HA 0.731 5.088 4.350 0.011 0.000 0.282 20 T C -0.225 174.397 174.700 -0.129 0.000 0.993 20 T CA -0.254 61.749 62.100 -0.161 0.000 0.967 20 T CB 1.289 70.096 68.868 -0.103 0.000 0.960 20 T HN 1.048 nan 8.240 nan 0.000 0.441 21 I N 0.390 120.858 120.570 -0.171 0.000 2.750 21 I HA 0.910 5.087 4.170 0.011 0.000 0.308 21 I C -0.148 176.017 176.117 0.079 0.000 1.016 21 I CA -0.835 60.431 61.300 -0.057 0.000 1.098 21 I CB 2.418 40.371 38.000 -0.078 0.000 1.279 21 I HN 0.659 nan 8.210 nan 0.000 0.454 22 T N 1.736 116.426 114.554 0.227 0.000 2.907 22 T HA 0.593 4.950 4.350 0.011 0.000 0.292 22 T C -1.064 173.880 174.700 0.408 0.000 1.043 22 T CA -0.662 61.635 62.100 0.328 0.000 1.003 22 T CB 1.510 70.485 68.868 0.178 0.000 1.084 22 T HN 0.942 nan 8.240 nan 0.000 0.483 23 c N 3.308 122.148 118.600 0.400 0.000 2.482 23 c HA 0.824 5.401 4.570 0.011 0.000 0.317 23 c C -0.507 173.728 174.090 0.242 0.000 1.197 23 c CA -0.625 55.835 56.329 0.217 0.000 1.432 23 c CB 0.638 43.103 42.510 -0.075 0.000 2.062 23 c HN 1.183 nan 8.230 nan 0.000 0.471 24 R N 4.331 124.929 120.500 0.163 0.000 2.480 24 R HA 0.726 5.073 4.340 0.011 0.000 0.306 24 R C -0.470 175.900 176.300 0.116 0.000 0.958 24 R CA -0.165 56.026 56.100 0.152 0.000 0.861 24 R CB 1.633 31.990 30.300 0.095 0.000 1.171 24 R HN 0.919 nan 8.270 nan 0.000 0.445 25 A N 1.948 124.853 122.820 0.140 0.000 2.304 25 A HA 0.249 4.576 4.320 0.011 0.000 0.301 25 A C 0.962 178.578 177.584 0.053 0.000 1.132 25 A CA -0.264 51.823 52.037 0.082 0.000 0.819 25 A CB 1.056 20.116 19.000 0.101 0.000 1.094 25 A HN 0.943 nan 8.150 nan 0.000 0.492 26 S N 0.221 115.941 115.700 0.033 0.000 2.515 26 S HA 0.026 4.503 4.470 0.011 0.000 0.231 26 S C 0.436 175.043 174.600 0.012 0.000 0.987 26 S CA 0.867 59.080 58.200 0.021 0.000 0.936 26 S CB -0.517 62.694 63.200 0.018 0.000 0.766 26 S HN 0.891 nan 8.310 nan 0.000 0.528 27 E N -0.653 119.554 120.200 0.013 0.000 2.445 27 E HA 0.564 4.921 4.350 0.011 0.000 0.279 27 E C -0.302 176.290 176.600 -0.013 0.000 1.018 27 E CA -1.239 55.158 56.400 -0.004 0.000 0.816 27 E CB 0.540 30.241 29.700 0.002 0.000 1.356 27 E HN 0.072 nan 8.360 nan 0.000 0.462 28 G N 1.082 109.840 108.800 -0.071 0.000 2.305 28 G HA2 0.334 4.301 3.960 0.011 0.000 0.243 28 G HA3 0.334 4.301 3.960 0.011 0.000 0.243 28 G C 0.576 175.402 174.900 -0.123 0.000 1.288 28 G CA -0.154 44.851 45.100 -0.158 0.000 0.901 28 G HN 0.594 nan 8.290 nan 0.000 0.516 29 I N -0.228 120.309 120.570 -0.056 0.000 3.817 29 I HA 0.369 4.546 4.170 0.011 0.000 0.325 29 I C 0.534 176.667 176.117 0.027 0.000 1.550 29 I CA -0.920 60.440 61.300 0.100 0.000 1.100 29 I CB -0.398 37.665 38.000 0.105 0.000 1.216 29 I HN 0.550 nan 8.210 nan 0.000 0.481 30 Y N 1.372 121.501 120.300 -0.285 0.000 2.865 30 Y HA -0.403 4.154 4.550 0.011 0.000 0.468 30 Y C 1.304 176.805 175.900 -0.665 0.000 1.176 30 Y CA 1.898 59.579 58.100 -0.698 0.000 2.599 30 Y CB -1.401 36.371 38.460 -1.146 0.000 1.207 30 Y HN 0.356 nan 8.280 nan 0.000 0.627 31 H N -1.522 117.190 119.070 -0.597 0.000 2.592 31 H HA 0.181 4.744 4.556 0.012 0.000 0.279 31 H C -0.607 174.695 175.328 -0.043 0.000 1.089 31 H CA -0.209 55.712 56.048 -0.211 0.000 1.150 31 H CB -0.579 29.038 29.762 -0.240 0.000 1.575 31 H HN 0.477 nan 8.280 nan 0.000 0.547 32 W N 1.973 123.377 121.300 0.173 0.000 1.438 32 W HA 0.363 5.029 4.660 0.010 0.000 0.455 32 W C -0.370 176.111 176.519 -0.065 0.000 0.656 32 W CA -0.630 56.755 57.345 0.067 0.000 2.049 32 W CB 0.053 29.565 29.460 0.085 0.000 1.683 32 W HN -0.025 nan 8.180 nan 0.000 0.228 33 L N 2.169 123.408 121.223 0.027 0.000 2.470 33 L HA 0.800 5.147 4.340 0.011 0.000 0.268 33 L C -0.650 176.134 176.870 -0.144 0.000 0.964 33 L CA -0.743 53.946 54.840 -0.253 0.000 0.839 33 L CB 1.468 43.001 42.059 -0.878 0.000 1.276 33 L HN 0.087 nan 8.230 nan 0.000 0.403 34 A N 3.602 126.343 122.820 -0.131 0.000 2.350 34 A HA 0.822 5.148 4.320 0.011 0.000 0.324 34 A C -1.945 175.513 177.584 -0.209 0.000 1.118 34 A CA -0.411 51.564 52.037 -0.104 0.000 0.783 34 A CB 0.709 19.669 19.000 -0.066 0.000 1.236 34 A HN 0.693 nan 8.150 nan 0.000 0.457 35 W N 0.513 121.756 121.300 -0.096 0.000 2.573 35 W HA 0.661 5.329 4.660 0.014 0.000 0.326 35 W C -0.966 175.473 176.519 -0.133 0.000 1.049 35 W CA 0.043 57.410 57.345 0.036 0.000 1.220 35 W CB 1.239 30.767 29.460 0.113 0.000 1.373 35 W HN 0.606 nan 8.180 nan 0.000 0.507 36 Y N 0.896 121.498 120.300 0.504 0.000 2.524 36 Y HA 0.392 4.948 4.550 0.010 0.000 0.344 36 Y C 0.025 176.102 175.900 0.295 0.000 1.012 36 Y CA -1.375 56.938 58.100 0.356 0.000 1.068 36 Y CB 1.959 40.621 38.460 0.336 0.000 1.249 36 Y HN 0.292 nan 8.280 nan 0.000 0.468 37 Q N 2.535 122.484 119.800 0.247 0.000 2.312 37 Q HA 0.392 4.739 4.340 0.011 0.000 0.263 37 Q C -1.557 174.439 176.000 -0.007 0.000 0.995 37 Q CA -0.837 54.901 55.803 -0.107 0.000 0.853 37 Q CB 1.939 30.570 28.738 -0.178 0.000 1.300 37 Q HN 0.809 nan 8.270 nan 0.000 0.448 38 Q N 3.244 123.001 119.800 -0.072 0.000 2.304 38 Q HA 0.343 4.690 4.340 0.011 0.000 0.270 38 Q C -1.371 174.617 176.000 -0.019 0.000 1.035 38 Q CA -0.843 54.971 55.803 0.019 0.000 0.781 38 Q CB 1.396 30.218 28.738 0.140 0.000 1.261 38 Q HN 0.435 nan 8.270 nan 0.000 0.444 39 K N 3.689 124.092 120.400 0.004 0.000 2.098 39 K HA 0.487 4.814 4.320 0.011 0.000 0.258 39 K C -2.479 174.139 176.600 0.030 0.000 0.973 39 K CA -2.097 54.202 56.287 0.019 0.000 0.898 39 K CB 0.845 33.360 32.500 0.025 0.000 1.057 39 K HN 0.518 nan 8.250 nan 0.000 0.447 40 P HA 0.004 nan 4.420 nan 0.000 0.267 40 P C 0.608 177.922 177.300 0.024 0.000 1.205 40 P CA 0.562 63.684 63.100 0.036 0.000 0.765 40 P CB 0.362 32.087 31.700 0.042 0.000 0.828 41 G N 1.942 110.752 108.800 0.018 0.000 2.175 41 G HA2 -0.206 3.761 3.960 0.011 0.000 0.244 41 G HA3 -0.206 3.761 3.960 0.011 0.000 0.244 41 G C -0.017 174.887 174.900 0.007 0.000 0.982 41 G CA -0.046 45.060 45.100 0.010 0.000 0.641 41 G HN 0.595 nan 8.290 nan 0.000 0.527 42 K N -0.029 120.376 120.400 0.008 0.000 2.435 42 K HA 0.765 5.091 4.320 0.011 0.000 0.251 42 K C 0.354 176.954 176.600 0.000 0.000 0.954 42 K CA -0.337 55.955 56.287 0.007 0.000 0.820 42 K CB 2.186 34.695 32.500 0.015 0.000 1.292 42 K HN 0.538 nan 8.250 nan 0.000 0.436 43 A N 2.320 125.138 122.820 -0.003 0.000 2.406 43 A HA 0.349 4.675 4.320 0.011 0.000 0.243 43 A C -2.256 175.333 177.584 0.008 0.000 1.082 43 A CA -0.838 51.190 52.037 -0.014 0.000 0.786 43 A CB -0.564 18.430 19.000 -0.010 0.000 1.029 43 A HN 0.380 nan 8.150 nan 0.000 0.495 44 P HA 0.268 nan 4.420 nan 0.000 0.270 44 P C -0.678 176.711 177.300 0.148 0.000 1.223 44 P CA -0.058 63.080 63.100 0.063 0.000 0.785 44 P CB 0.417 32.084 31.700 -0.056 0.000 0.923 45 K N 1.815 122.362 120.400 0.245 0.000 2.507 45 K HA 0.364 4.691 4.320 0.011 0.000 0.252 45 K C -1.079 175.699 176.600 0.297 0.000 0.943 45 K CA -0.951 55.468 56.287 0.219 0.000 0.808 45 K CB 0.833 33.391 32.500 0.097 0.000 1.142 45 K HN 0.244 nan 8.250 nan 0.000 0.426 46 L N 5.728 127.108 121.223 0.262 0.000 2.513 46 L HA 0.052 4.399 4.340 0.011 0.000 0.272 46 L C 0.070 176.925 176.870 -0.025 0.000 1.187 46 L CA 0.728 55.558 54.840 -0.017 0.000 0.895 46 L CB 0.338 42.379 42.059 -0.031 0.000 1.147 46 L HN 0.856 nan 8.230 nan 0.000 0.483 47 L N 5.185 126.375 121.223 -0.055 0.000 2.526 47 L HA 0.339 4.686 4.340 0.011 0.000 0.210 47 L C 0.178 177.041 176.870 -0.012 0.000 1.048 47 L CA 0.153 54.943 54.840 -0.083 0.000 0.852 47 L CB 0.266 42.217 42.059 -0.180 0.000 1.128 47 L HN 0.475 nan 8.230 nan 0.000 0.482 48 I N -0.319 120.288 120.570 0.062 0.000 2.582 48 I HA 0.250 4.427 4.170 0.011 0.000 0.292 48 I C -1.300 174.884 176.117 0.112 0.000 1.066 48 I CA -0.853 60.503 61.300 0.093 0.000 1.053 48 I CB 2.292 40.414 38.000 0.204 0.000 1.241 48 I HN -0.049 nan 8.210 nan 0.000 0.421 49 Y N 2.630 122.934 120.300 0.007 0.000 2.570 49 Y HA 0.553 5.109 4.550 0.010 0.000 0.345 49 Y C 0.062 175.990 175.900 0.046 0.000 1.014 49 Y CA -1.859 56.221 58.100 -0.034 0.000 1.063 49 Y CB 1.086 39.486 38.460 -0.100 0.000 1.272 49 Y HN 0.517 nan 8.280 nan 0.000 0.477 50 K N 2.094 122.592 120.400 0.162 0.000 3.077 50 K HA -0.216 4.111 4.320 0.011 0.000 0.264 50 K C 0.808 177.476 176.600 0.113 0.000 1.008 50 K CA 0.711 57.133 56.287 0.225 0.000 0.740 50 K CB -1.669 30.993 32.500 0.269 0.000 1.273 50 K HN 1.510 nan 8.250 nan 0.000 0.477 51 A N -1.446 121.448 122.820 0.123 0.000 3.275 51 A HA -0.375 3.951 4.320 0.011 0.000 0.241 51 A C 1.402 179.092 177.584 0.176 0.000 0.607 51 A CA 2.758 54.925 52.037 0.216 0.000 1.181 51 A CB -1.928 17.302 19.000 0.383 0.000 1.304 51 A HN 1.261 nan 8.150 nan 0.000 0.682 52 S N -2.017 113.691 115.700 0.014 0.000 2.817 52 S HA 0.530 5.006 4.470 0.011 0.000 0.262 52 S C 0.180 174.691 174.600 -0.148 0.000 1.051 52 S CA 0.973 59.151 58.200 -0.036 0.000 1.185 52 S CB 0.092 63.269 63.200 -0.038 0.000 1.152 52 S HN 1.082 nan 8.310 nan 0.000 0.653 53 S N 2.202 117.697 115.700 -0.342 0.000 2.499 53 S HA 0.532 5.009 4.470 0.011 0.000 0.279 53 S C -0.263 174.067 174.600 -0.449 0.000 1.219 53 S CA -0.595 57.290 58.200 -0.525 0.000 1.062 53 S CB 0.931 63.498 63.200 -1.056 0.000 0.978 53 S HN 0.468 nan 8.310 nan 0.000 0.489 54 L N 3.121 124.238 121.223 -0.177 0.000 2.360 54 L HA 0.345 4.692 4.340 0.011 0.000 0.276 54 L C 0.802 177.737 176.870 0.110 0.000 1.121 54 L CA -0.499 54.324 54.840 -0.029 0.000 0.845 54 L CB 0.550 42.614 42.059 0.008 0.000 1.143 54 L HN 0.753 nan 8.230 nan 0.000 0.452 55 A N 3.076 125.999 122.820 0.170 0.000 2.366 55 A HA 0.328 4.655 4.320 0.011 0.000 0.249 55 A C 0.483 178.131 177.584 0.107 0.000 1.084 55 A CA -0.308 51.874 52.037 0.241 0.000 0.794 55 A CB 0.411 19.503 19.000 0.153 0.000 1.034 55 A HN 0.779 nan 8.150 nan 0.000 0.491 56 S N 0.534 116.280 115.700 0.076 0.000 2.546 56 S HA 0.400 4.877 4.470 0.011 0.000 0.290 56 S C 1.137 175.750 174.600 0.022 0.000 1.290 56 S CA 0.382 58.606 58.200 0.039 0.000 1.069 56 S CB 0.112 63.322 63.200 0.018 0.000 0.846 56 S HN 2.612 nan 8.310 nan 0.000 0.495 57 G N 1.709 110.520 108.800 0.019 0.000 2.159 57 G HA2 0.010 3.977 3.960 0.011 0.000 0.256 57 G HA3 0.010 3.977 3.960 0.011 0.000 0.256 57 G C 0.181 175.077 174.900 -0.006 0.000 0.977 57 G CA -0.028 45.078 45.100 0.010 0.000 0.652 57 G HN 1.774 nan 8.290 nan 0.000 0.531 58 A N 1.157 123.968 122.820 -0.015 0.000 2.276 58 A HA 0.797 5.124 4.320 0.011 0.000 0.316 58 A C -1.394 176.200 177.584 0.015 0.000 1.229 58 A CA -1.186 50.812 52.037 -0.066 0.000 0.851 58 A CB 1.072 19.998 19.000 -0.123 0.000 1.165 58 A HN 0.222 nan 8.150 nan 0.000 0.513 59 P HA 0.119 nan 4.420 nan 0.000 0.274 59 P C 0.850 178.265 177.300 0.192 0.000 1.231 59 P CA -0.133 63.055 63.100 0.146 0.000 0.790 59 P CB 1.059 32.871 31.700 0.186 0.000 0.951 60 S N 2.031 117.796 115.700 0.109 0.000 2.507 60 S HA -0.174 4.303 4.470 0.011 0.000 0.235 60 S C 1.527 176.159 174.600 0.055 0.000 0.988 60 S CA 0.411 58.656 58.200 0.074 0.000 0.944 60 S CB -0.784 62.437 63.200 0.036 0.000 0.762 60 S HN 0.621 nan 8.310 nan 0.000 0.526 61 R N -0.125 120.405 120.500 0.051 0.000 2.280 61 R HA 0.150 4.497 4.340 0.011 0.000 0.207 61 R C -0.309 175.877 176.300 -0.191 0.000 1.043 61 R CA 0.287 56.339 56.100 -0.080 0.000 1.006 61 R CB -0.546 29.673 30.300 -0.134 0.000 0.885 61 R HN 0.405 nan 8.270 nan 0.000 0.467 62 F N 1.849 121.749 119.950 -0.083 0.000 2.384 62 F HA 0.288 4.818 4.527 0.004 0.000 0.338 62 F C 0.589 176.321 175.800 -0.113 0.000 1.103 62 F CA -0.141 57.788 58.000 -0.119 0.000 1.157 62 F CB 1.626 40.569 39.000 -0.094 0.000 1.167 62 F HN 0.099 nan 8.300 nan 0.000 0.529 63 S N 1.194 116.900 115.700 0.009 0.000 2.570 63 S HA 0.903 5.379 4.470 0.011 0.000 0.270 63 S C -0.812 173.744 174.600 -0.073 0.000 1.149 63 S CA -0.769 57.416 58.200 -0.026 0.000 0.837 63 S CB 1.699 64.871 63.200 -0.047 0.000 1.124 63 S HN 0.964 nan 8.310 nan 0.000 0.465 64 G N -0.167 108.615 108.800 -0.029 0.000 2.574 64 G HA2 0.746 4.713 3.960 0.011 0.000 0.299 64 G HA3 0.746 4.713 3.960 0.011 0.000 0.299 64 G C -1.229 173.718 174.900 0.079 0.000 1.298 64 G CA -0.729 44.384 45.100 0.022 0.000 0.952 64 G HN 1.015 nan 8.290 nan 0.000 0.477 65 S N -1.281 114.512 115.700 0.155 0.000 2.570 65 S HA 0.908 5.385 4.470 0.011 0.000 0.270 65 S C -0.101 174.616 174.600 0.196 0.000 1.149 65 S CA 0.692 58.966 58.200 0.124 0.000 0.837 65 S CB 1.462 64.687 63.200 0.042 0.000 1.124 65 S HN 2.555 nan 8.310 nan 0.000 0.465 66 G N 1.123 109.976 108.800 0.088 0.000 2.381 66 G HA2 0.373 4.340 3.960 0.011 0.000 0.672 66 G HA3 0.373 4.340 3.960 0.011 0.000 0.672 66 G C -0.841 173.965 174.900 -0.155 0.000 1.324 66 G CA 0.005 45.028 45.100 -0.129 0.000 0.975 66 G HN 1.322 nan 8.290 nan 0.000 0.593 67 S N -1.231 114.091 115.700 -0.631 0.000 2.558 67 S HA 0.774 5.251 4.470 0.011 0.000 0.277 67 S C 0.863 175.109 174.600 -0.590 0.000 1.143 67 S CA 1.431 59.392 58.200 -0.397 0.000 0.865 67 S CB 0.946 64.056 63.200 -0.149 0.000 1.102 67 S HN 2.970 nan 8.310 nan 0.000 0.454 68 G N 2.736 111.325 108.800 -0.352 0.000 3.031 68 G HA2 -0.281 3.686 3.960 0.011 0.000 0.289 68 G HA3 -0.281 3.686 3.960 0.011 0.000 0.289 68 G C 0.900 175.720 174.900 -0.133 0.000 1.393 68 G CA 1.048 45.970 45.100 -0.296 0.000 1.010 68 G HN 1.146 nan 8.290 nan 0.000 0.579 69 T N 1.271 115.696 114.554 -0.214 0.000 2.959 69 T HA 0.312 4.669 4.350 0.011 0.000 0.254 69 T C -0.400 174.252 174.700 -0.079 0.000 1.003 69 T CA 0.943 63.017 62.100 -0.043 0.000 0.950 69 T CB 0.036 68.863 68.868 -0.068 0.000 1.090 69 T HN 0.502 nan 8.240 nan 0.000 0.503 70 D N 0.814 120.955 120.400 -0.432 0.000 2.492 70 D HA 0.469 5.116 4.640 0.011 0.000 0.248 70 D C -1.164 174.774 176.300 -0.603 0.000 1.101 70 D CA -0.213 53.603 54.000 -0.308 0.000 0.840 70 D CB 1.600 42.290 40.800 -0.184 0.000 1.209 70 D HN 0.196 nan 8.370 nan 0.000 0.524 71 F N -0.003 120.009 119.950 0.104 0.000 2.613 71 F HA 0.495 5.029 4.527 0.011 0.000 0.314 71 F C 0.428 176.417 175.800 0.315 0.000 1.075 71 F CA -0.612 57.507 58.000 0.198 0.000 0.945 71 F CB 2.568 41.688 39.000 0.200 0.000 1.310 71 F HN -0.068 nan 8.300 nan 0.000 0.467 72 T N 2.426 117.296 114.554 0.526 0.000 2.933 72 T HA 0.582 4.939 4.350 0.011 0.000 0.305 72 T C -1.943 172.789 174.700 0.054 0.000 1.092 72 T CA -0.490 61.784 62.100 0.290 0.000 1.008 72 T CB 1.985 70.912 68.868 0.097 0.000 1.102 72 T HN 0.445 nan 8.240 nan 0.000 0.469 73 L N 2.710 123.658 121.223 -0.459 0.000 2.333 73 L HA 0.771 5.118 4.340 0.011 0.000 0.280 73 L C -0.653 175.926 176.870 -0.485 0.000 1.004 73 L CA 0.124 54.492 54.840 -0.786 0.000 0.820 73 L CB 1.845 42.886 42.059 -1.696 0.000 1.247 73 L HN 0.645 nan 8.230 nan 0.000 0.416 74 T N 6.127 120.466 114.554 -0.358 0.000 2.824 74 T HA 0.624 4.981 4.350 0.011 0.000 0.282 74 T C -0.440 174.030 174.700 -0.382 0.000 0.993 74 T CA -0.154 61.763 62.100 -0.305 0.000 0.967 74 T CB 1.086 69.834 68.868 -0.200 0.000 0.960 74 T HN 0.409 nan 8.240 nan 0.000 0.441 75 I N 2.698 122.994 120.570 -0.456 0.000 2.355 75 I HA 0.206 4.382 4.170 0.011 0.000 0.288 75 I C 1.504 177.406 176.117 -0.359 0.000 0.999 75 I CA -0.517 60.436 61.300 -0.578 0.000 1.163 75 I CB 1.903 39.443 38.000 -0.768 0.000 1.316 75 I HN 0.765 nan 8.210 nan 0.000 0.454 76 S N 2.708 118.237 115.700 -0.284 0.000 2.406 76 S HA -0.022 4.455 4.470 0.011 0.000 0.228 76 S C 0.844 175.351 174.600 -0.155 0.000 1.020 76 S CA 0.235 58.326 58.200 -0.181 0.000 0.965 76 S CB 0.084 63.203 63.200 -0.134 0.000 0.798 76 S HN 0.570 nan 8.310 nan 0.000 0.488 77 S N 0.125 115.719 115.700 -0.177 0.000 2.653 77 S HA 0.499 4.976 4.470 0.011 0.000 0.268 77 S C -0.915 173.595 174.600 -0.149 0.000 1.153 77 S CA -0.791 57.332 58.200 -0.129 0.000 1.036 77 S CB 0.436 63.588 63.200 -0.080 0.000 1.103 77 S HN 0.395 nan 8.310 nan 0.000 0.466 78 L N 4.391 125.528 121.223 -0.143 0.000 2.416 78 L HA 0.360 4.707 4.340 0.011 0.000 0.272 78 L C 0.641 177.502 176.870 -0.014 0.000 1.161 78 L CA 0.241 54.979 54.840 -0.169 0.000 0.845 78 L CB 0.641 42.569 42.059 -0.219 0.000 1.119 78 L HN 0.612 nan 8.230 nan 0.000 0.464 79 Q N 3.885 123.686 119.800 0.001 0.000 2.297 79 Q HA 0.292 4.639 4.340 0.011 0.000 0.268 79 Q C -1.760 174.380 176.000 0.233 0.000 1.045 79 Q CA -1.829 54.038 55.803 0.107 0.000 0.861 79 Q CB 1.773 30.553 28.738 0.070 0.000 1.344 79 Q HN 0.287 nan 8.270 nan 0.000 0.452 80 P HA -0.248 nan 4.420 nan 0.000 0.217 80 P C 0.455 177.958 177.300 0.337 0.000 1.151 80 P CA 1.623 64.911 63.100 0.314 0.000 0.849 80 P CB 0.239 32.018 31.700 0.132 0.000 0.787 81 D N -1.358 119.169 120.400 0.212 0.000 2.310 81 D HA -0.132 4.515 4.640 0.011 0.000 0.212 81 D C 1.021 177.439 176.300 0.197 0.000 0.965 81 D CA 0.850 54.955 54.000 0.176 0.000 0.879 81 D CB -0.430 40.449 40.800 0.131 0.000 0.921 81 D HN 0.086 nan 8.370 nan 0.000 0.510 82 D N -0.679 119.826 120.400 0.174 0.000 2.347 82 D HA -0.050 4.597 4.640 0.011 0.000 0.213 82 D C -0.089 176.243 176.300 0.053 0.000 0.985 82 D CA 0.150 54.238 54.000 0.146 0.000 0.879 82 D CB -0.216 40.549 40.800 -0.059 0.000 0.919 82 D HN 0.280 nan 8.370 nan 0.000 0.526 83 F N 1.338 121.391 119.950 0.172 0.000 2.438 83 F HA 0.448 4.974 4.527 -0.002 0.000 0.360 83 F C 0.881 176.745 175.800 0.107 0.000 1.118 83 F CA -0.294 57.797 58.000 0.152 0.000 1.164 83 F CB 0.672 39.727 39.000 0.091 0.000 1.131 83 F HN -0.157 nan 8.300 nan 0.000 0.527 84 A N 1.690 124.638 122.820 0.214 0.000 2.483 84 A HA 0.680 5.007 4.320 0.011 0.000 0.294 84 A C -0.938 176.614 177.584 -0.054 0.000 1.077 84 A CA -0.943 51.098 52.037 0.006 0.000 0.633 84 A CB 0.585 19.471 19.000 -0.191 0.000 1.318 84 A HN 0.336 nan 8.150 nan 0.000 0.455 85 T N 1.234 115.699 114.554 -0.148 0.000 2.806 85 T HA 0.577 4.934 4.350 0.011 0.000 0.290 85 T C -1.234 173.227 174.700 -0.398 0.000 0.966 85 T CA 0.524 62.510 62.100 -0.190 0.000 1.060 85 T CB 0.021 68.778 68.868 -0.184 0.000 0.927 85 T HN 0.325 nan 8.240 nan 0.000 0.485 86 Y N 1.980 122.204 120.300 -0.127 0.000 2.341 86 Y HA 0.490 5.044 4.550 0.007 0.000 0.337 86 Y C -0.394 175.471 175.900 -0.059 0.000 1.014 86 Y CA -0.987 57.142 58.100 0.047 0.000 1.111 86 Y CB 0.915 39.485 38.460 0.184 0.000 1.194 86 Y HN 0.573 nan 8.280 nan 0.000 0.462 87 Y N 1.811 122.403 120.300 0.487 0.000 2.393 87 Y HA 0.508 5.064 4.550 0.011 0.000 0.341 87 Y C 0.293 176.448 175.900 0.424 0.000 0.988 87 Y CA -1.482 56.870 58.100 0.420 0.000 1.078 87 Y CB 1.157 39.812 38.460 0.325 0.000 1.203 87 Y HN 0.738 nan 8.280 nan 0.000 0.453 88 c N 1.741 120.482 118.600 0.235 0.000 2.382 88 c HA 0.783 5.360 4.570 0.011 0.000 0.363 88 c C -0.438 173.679 174.090 0.044 0.000 1.213 88 c CA -0.584 55.625 56.329 -0.200 0.000 2.363 88 c CB 1.001 43.015 42.510 -0.827 0.000 2.397 88 c HN 0.925 nan 8.230 nan 0.000 0.573 89 Q N 1.344 121.097 119.800 -0.079 0.000 2.268 89 Q HA 0.441 4.788 4.340 0.011 0.000 0.266 89 Q C -1.339 174.548 176.000 -0.188 0.000 1.006 89 Q CA -0.157 55.519 55.803 -0.211 0.000 0.824 89 Q CB 1.896 30.480 28.738 -0.256 0.000 1.306 89 Q HN 0.927 nan 8.270 nan 0.000 0.424 90 Q N 1.792 121.428 119.800 -0.273 0.000 2.235 90 Q HA 0.286 4.633 4.340 0.011 0.000 0.250 90 Q C -1.278 174.589 176.000 -0.221 0.000 0.909 90 Q CA 0.070 55.774 55.803 -0.165 0.000 0.910 90 Q CB 0.844 29.495 28.738 -0.145 0.000 1.223 90 Q HN 0.644 nan 8.270 nan 0.000 0.432 91 Y N 1.060 121.299 120.300 -0.102 0.000 2.716 91 Y HA 0.293 4.849 4.550 0.011 0.000 0.260 91 Y C 1.407 177.240 175.900 -0.111 0.000 1.141 91 Y CA -0.212 57.797 58.100 -0.152 0.000 1.168 91 Y CB 0.945 39.333 38.460 -0.120 0.000 1.189 91 Y HN 0.890 nan 8.280 nan 0.000 0.549 92 S N 0.314 116.085 115.700 0.117 0.000 2.348 92 S HA 0.062 4.539 4.470 0.011 0.000 0.219 92 S C 0.604 175.209 174.600 0.008 0.000 1.033 92 S CA 0.933 59.265 58.200 0.220 0.000 0.974 92 S CB 0.045 63.444 63.200 0.330 0.000 0.868 92 S HN 0.356 nan 8.310 nan 0.000 0.459 93 N N -0.906 117.736 118.700 -0.096 0.000 2.396 93 N HA 0.309 5.056 4.740 0.011 0.000 0.275 93 N C -1.938 173.429 175.510 -0.238 0.000 1.218 93 N CA -0.446 52.527 53.050 -0.128 0.000 0.812 93 N CB 1.279 39.775 38.487 0.014 0.000 1.592 93 N HN 0.173 nan 8.380 nan 0.000 0.480 94 Y N 0.935 121.218 120.300 -0.028 0.000 2.304 94 Y HA 0.299 4.856 4.550 0.011 0.000 0.327 94 Y C -1.137 174.742 175.900 -0.034 0.000 1.209 94 Y CA -0.960 57.111 58.100 -0.048 0.000 1.299 94 Y CB 0.212 38.648 38.460 -0.041 0.000 1.249 94 Y HN 0.282 nan 8.280 nan 0.000 0.519 95 P HA 0.207 nan 4.420 nan 0.000 0.278 95 P C -0.869 176.405 177.300 -0.043 0.000 1.238 95 P CA -0.408 62.760 63.100 0.113 0.000 0.794 95 P CB 0.940 32.676 31.700 0.059 0.000 0.955 96 L N 1.580 122.730 121.223 -0.121 0.000 2.452 96 L HA 0.377 4.724 4.340 0.011 0.000 0.267 96 L C 0.821 177.518 176.870 -0.287 0.000 1.188 96 L CA 0.121 54.756 54.840 -0.342 0.000 0.821 96 L CB 0.140 41.872 42.059 -0.546 0.000 1.102 96 L HN 0.556 nan 8.230 nan 0.000 0.470 97 T N -1.429 112.902 114.554 -0.372 0.000 2.993 97 T HA 0.573 4.930 4.350 0.011 0.000 0.312 97 T C -0.724 173.772 174.700 -0.341 0.000 1.115 97 T CA -0.717 61.241 62.100 -0.238 0.000 1.027 97 T CB 1.153 69.958 68.868 -0.105 0.000 1.116 97 T HN 0.129 nan 8.240 nan 0.000 0.464 98 F N 1.099 121.000 119.950 -0.081 0.000 2.399 98 F HA 0.667 5.200 4.527 0.011 0.000 0.328 98 F C 1.468 177.274 175.800 0.011 0.000 1.084 98 F CA -0.323 57.651 58.000 -0.042 0.000 1.053 98 F CB 1.083 40.029 39.000 -0.091 0.000 1.209 98 F HN 0.974 nan 8.300 nan 0.000 0.502 99 G N 0.230 109.185 108.800 0.258 0.000 2.634 99 G HA2 0.352 4.318 3.960 0.011 0.000 0.255 99 G HA3 0.352 4.318 3.960 0.011 0.000 0.255 99 G C 0.980 176.075 174.900 0.324 0.000 1.205 99 G CA -0.271 44.963 45.100 0.224 0.000 0.884 99 G HN 0.943 nan 8.290 nan 0.000 0.549 100 G N -1.145 107.801 108.800 0.243 0.000 2.679 100 G HA2 0.469 4.436 3.960 0.011 0.000 0.212 100 G HA3 0.469 4.436 3.960 0.011 0.000 0.212 100 G C 0.988 176.065 174.900 0.294 0.000 1.137 100 G CA 0.937 46.184 45.100 0.246 0.000 0.787 100 G HN 1.972 nan 8.290 nan 0.000 0.534 101 G N -1.952 106.989 108.800 0.235 0.000 2.675 101 G HA2 0.151 4.118 3.960 0.011 0.000 0.686 101 G HA3 0.151 4.118 3.960 0.011 0.000 0.686 101 G C -0.617 174.273 174.900 -0.016 0.000 1.215 101 G CA -0.352 44.671 45.100 -0.128 0.000 0.777 101 G HN 0.591 nan 8.290 nan 0.000 0.638 102 T N 1.904 116.443 114.554 -0.025 0.000 2.906 102 T HA 0.478 4.835 4.350 0.011 0.000 0.302 102 T C 0.166 174.923 174.700 0.095 0.000 1.002 102 T CA -0.571 61.580 62.100 0.084 0.000 0.988 102 T CB 1.347 70.308 68.868 0.155 0.000 0.972 102 T HN 0.702 nan 8.240 nan 0.000 0.447 103 K N 3.510 123.961 120.400 0.085 0.000 2.258 103 K HA 0.464 4.791 4.320 0.011 0.000 0.284 103 K C -0.866 175.840 176.600 0.177 0.000 1.051 103 K CA -0.736 55.621 56.287 0.117 0.000 0.923 103 K CB 0.520 33.078 32.500 0.097 0.000 1.046 103 K HN 0.274 nan 8.250 nan 0.000 0.474 104 L N 4.317 125.686 121.223 0.243 0.000 2.272 104 L HA 0.308 4.655 4.340 0.011 0.000 0.289 104 L C 0.119 177.255 176.870 0.443 0.000 1.032 104 L CA 0.346 55.361 54.840 0.293 0.000 0.810 104 L CB 1.151 43.350 42.059 0.234 0.000 1.205 104 L HN 0.837 nan 8.230 nan 0.000 0.422 105 E N 3.920 124.380 120.200 0.432 0.000 3.446 105 E HA 0.440 4.797 4.350 0.011 0.000 0.229 105 E C -1.103 175.648 176.600 0.251 0.000 0.740 105 E CA -0.619 55.990 56.400 0.348 0.000 1.531 105 E CB 1.482 31.362 29.700 0.300 0.000 1.891 105 E HN 0.479 nan 8.360 nan 0.000 0.383 106 K N 0.018 120.347 120.400 -0.118 0.000 2.543 106 K HA 0.348 4.675 4.320 0.011 0.000 0.255 106 K C -1.348 175.054 176.600 -0.332 0.000 0.934 106 K CA -0.485 55.739 56.287 -0.106 0.000 0.810 106 K CB 1.697 34.222 32.500 0.042 0.000 1.315 106 K HN 0.493 nan 8.250 nan 0.000 0.433 107 R N -0.512 119.624 120.500 -0.606 0.000 2.844 107 R HA 0.414 4.761 4.340 0.011 0.000 0.264 107 R C -1.020 175.100 176.300 -0.301 0.000 1.077 107 R CA -0.781 55.047 56.100 -0.454 0.000 0.953 107 R CB -0.232 29.762 30.300 -0.509 0.000 1.272 107 R HN 0.533 nan 8.270 nan 0.000 0.447 108 T N -0.887 113.581 114.554 -0.143 0.000 2.903 108 T HA 0.278 4.635 4.350 0.011 0.000 0.314 108 T C 0.572 175.347 174.700 0.125 0.000 1.078 108 T CA -0.758 61.343 62.100 0.001 0.000 1.114 108 T CB 0.553 69.426 68.868 0.009 0.000 0.987 108 T HN 0.365 nan 8.240 nan 0.000 0.548 109 V N 1.954 121.986 119.914 0.196 0.000 2.617 109 V HA 0.425 4.552 4.120 0.011 0.000 0.304 109 V C 0.767 177.003 176.094 0.236 0.000 1.040 109 V CA 0.166 62.627 62.300 0.267 0.000 1.149 109 V CB -0.417 31.505 31.823 0.164 0.000 0.914 109 V HN 1.245 nan 8.190 nan 0.000 0.487 110 A N 4.630 127.648 122.820 0.330 0.000 2.393 110 A HA 0.862 5.189 4.320 0.011 0.000 0.306 110 A C -0.044 177.729 177.584 0.314 0.000 1.050 110 A CA -0.284 51.907 52.037 0.258 0.000 0.724 110 A CB 1.480 20.605 19.000 0.208 0.000 1.248 110 A HN 1.297 nan 8.150 nan 0.000 0.424 111 A N 3.618 126.558 122.820 0.200 0.000 2.388 111 A HA 0.698 5.024 4.320 0.011 0.000 0.257 111 A C -2.329 175.281 177.584 0.042 0.000 1.095 111 A CA -1.417 50.695 52.037 0.125 0.000 0.791 111 A CB -0.309 18.742 19.000 0.084 0.000 1.029 111 A HN 0.593 nan 8.150 nan 0.000 0.489 112 P HA 0.123 nan 4.420 nan 0.000 0.271 112 P C -0.441 176.833 177.300 -0.042 0.000 1.220 112 P CA 0.041 63.112 63.100 -0.049 0.000 0.768 112 P CB 0.672 32.168 31.700 -0.340 0.000 0.848 113 S N 1.919 117.643 115.700 0.040 0.000 2.510 113 S HA 0.250 4.727 4.470 0.011 0.000 0.279 113 S C 0.345 174.919 174.600 -0.044 0.000 1.284 113 S CA -0.557 57.621 58.200 -0.037 0.000 1.059 113 S CB 0.535 63.794 63.200 0.099 0.000 0.901 113 S HN 0.503 nan 8.310 nan 0.000 0.491 114 V N 4.811 124.550 119.914 -0.292 0.000 2.487 114 V HA 0.790 4.916 4.120 0.011 0.000 0.298 114 V C -1.699 174.161 176.094 -0.390 0.000 1.028 114 V CA -0.754 61.437 62.300 -0.182 0.000 0.860 114 V CB 0.756 32.470 31.823 -0.183 0.000 0.991 114 V HN 0.692 nan 8.190 nan 0.000 0.427 115 F N 5.914 125.793 119.950 -0.117 0.000 2.563 115 F HA 0.661 5.195 4.527 0.011 0.000 0.316 115 F C -0.119 175.480 175.800 -0.336 0.000 1.076 115 F CA -0.770 57.073 58.000 -0.261 0.000 0.921 115 F CB 2.056 40.849 39.000 -0.346 0.000 1.209 115 F HN 0.518 nan 8.300 nan 0.000 0.462 116 I N 2.162 122.586 120.570 -0.243 0.000 2.562 116 I HA 0.611 4.788 4.170 0.011 0.000 0.301 116 I C -1.657 174.234 176.117 -0.376 0.000 1.003 116 I CA -0.671 60.536 61.300 -0.155 0.000 1.127 116 I CB 1.367 39.372 38.000 0.008 0.000 1.304 116 I HN 0.444 nan 8.210 nan 0.000 0.446 117 F N 7.150 127.208 119.950 0.180 0.000 2.536 117 F HA 0.517 5.050 4.527 0.010 0.000 0.322 117 F C -2.250 173.605 175.800 0.091 0.000 1.144 117 F CA -1.979 56.092 58.000 0.119 0.000 0.924 117 F CB 1.401 40.451 39.000 0.083 0.000 1.181 117 F HN 0.241 nan 8.300 nan 0.000 0.438 118 P HA 0.265 nan 4.420 nan 0.000 0.276 118 P C -2.689 174.616 177.300 0.009 0.000 1.244 118 P CA -1.682 61.476 63.100 0.097 0.000 0.801 118 P CB 0.337 32.106 31.700 0.114 0.000 1.006 119 P HA -0.018 nan 4.420 nan 0.000 0.265 119 P C 0.392 177.622 177.300 -0.117 0.000 1.187 119 P CA 0.396 63.354 63.100 -0.236 0.000 0.766 119 P CB 0.011 31.375 31.700 -0.560 0.000 0.820 120 S N 1.292 116.941 115.700 -0.086 0.000 2.585 120 S HA 0.090 4.567 4.470 0.011 0.000 0.273 120 S C 0.807 175.380 174.600 -0.045 0.000 1.339 120 S CA -0.293 57.881 58.200 -0.042 0.000 1.028 120 S CB 0.539 63.716 63.200 -0.038 0.000 0.906 120 S HN 0.303 nan 8.310 nan 0.000 0.528 121 D N 0.938 121.331 120.400 -0.011 0.000 2.144 121 D HA -0.091 4.556 4.640 0.011 0.000 0.200 121 D C 1.716 178.009 176.300 -0.011 0.000 0.978 121 D CA 1.154 55.154 54.000 0.001 0.000 0.833 121 D CB -0.284 40.526 40.800 0.018 0.000 0.961 121 D HN 0.830 nan 8.370 nan 0.000 0.470 122 E N 0.376 120.566 120.200 -0.017 0.000 2.160 122 E HA -0.203 4.154 4.350 0.011 0.000 0.195 122 E C 1.848 178.429 176.600 -0.032 0.000 0.991 122 E CA 0.748 57.136 56.400 -0.020 0.000 0.810 122 E CB 0.132 29.820 29.700 -0.020 0.000 0.742 122 E HN 0.341 nan 8.360 nan 0.000 0.466 123 Q N -0.023 119.747 119.800 -0.050 0.000 2.163 123 Q HA -0.052 4.295 4.340 0.011 0.000 0.198 123 Q C 2.379 178.338 176.000 -0.068 0.000 0.954 123 Q CA 0.296 56.060 55.803 -0.065 0.000 0.851 123 Q CB 0.168 28.850 28.738 -0.093 0.000 0.928 123 Q HN 0.304 nan 8.270 nan 0.000 0.459 124 L N 0.809 121.989 121.223 -0.071 0.000 2.131 124 L HA -0.199 4.148 4.340 0.011 0.000 0.210 124 L C 2.344 179.207 176.870 -0.011 0.000 1.092 124 L CA 0.719 55.529 54.840 -0.050 0.000 0.759 124 L CB -0.411 41.635 42.059 -0.021 0.000 0.903 124 L HN 0.073 nan 8.230 nan 0.000 0.435 125 K N 0.360 120.754 120.400 -0.009 0.000 2.077 125 K HA -0.229 4.098 4.320 0.011 0.000 0.213 125 K C 2.105 178.702 176.600 -0.005 0.000 1.051 125 K CA 2.131 58.417 56.287 -0.003 0.000 0.929 125 K CB -0.755 31.741 32.500 -0.006 0.000 0.715 125 K HN 0.491 nan 8.250 nan 0.000 0.451 126 S N -1.755 113.936 115.700 -0.015 0.000 2.556 126 S HA 0.279 4.756 4.470 0.011 0.000 0.216 126 S C 1.174 175.764 174.600 -0.016 0.000 0.970 126 S CA 0.501 58.692 58.200 -0.016 0.000 0.912 126 S CB 0.821 64.008 63.200 -0.021 0.000 0.790 126 S HN 0.447 nan 8.310 nan 0.000 0.504 127 G N -0.261 108.530 108.800 -0.016 0.000 2.205 127 G HA2 -0.100 3.866 3.960 0.011 0.000 0.180 127 G HA3 -0.100 3.866 3.960 0.011 0.000 0.180 127 G C 0.023 174.911 174.900 -0.019 0.000 1.004 127 G CA -0.054 45.041 45.100 -0.009 0.000 0.670 127 G HN 0.619 nan 8.290 nan 0.000 0.496 128 T N 0.476 115.003 114.554 -0.045 0.000 2.886 128 T HA 0.741 5.098 4.350 0.011 0.000 0.292 128 T C -0.279 174.340 174.700 -0.136 0.000 1.012 128 T CA 0.391 62.447 62.100 -0.073 0.000 0.982 128 T CB 1.949 70.775 68.868 -0.070 0.000 1.018 128 T HN 1.378 nan 8.240 nan 0.000 0.451 129 A N 2.080 124.782 122.820 -0.198 0.000 2.287 129 A HA 0.712 5.038 4.320 0.011 0.000 0.317 129 A C -0.005 177.387 177.584 -0.319 0.000 1.220 129 A CA -0.625 51.187 52.037 -0.374 0.000 0.835 129 A CB 0.681 19.257 19.000 -0.706 0.000 1.180 129 A HN 0.652 nan 8.150 nan 0.000 0.500 130 S N 1.640 117.170 115.700 -0.283 0.000 2.448 130 S HA 0.432 4.909 4.470 0.011 0.000 0.320 130 S C -0.155 174.308 174.600 -0.229 0.000 1.071 130 S CA -0.430 57.633 58.200 -0.228 0.000 1.113 130 S CB 0.833 63.944 63.200 -0.149 0.000 0.972 130 S HN 0.559 nan 8.310 nan 0.000 0.465 131 V N 4.618 124.367 119.914 -0.274 0.000 2.383 131 V HA 0.407 4.533 4.120 0.011 0.000 0.275 131 V C 0.163 176.268 176.094 0.017 0.000 1.036 131 V CA -0.621 61.583 62.300 -0.160 0.000 0.889 131 V CB 1.105 32.764 31.823 -0.273 0.000 0.985 131 V HN 0.576 nan 8.190 nan 0.000 0.459 132 V N 3.901 123.988 119.914 0.289 0.000 2.630 132 V HA 0.495 4.622 4.120 0.011 0.000 0.305 132 V C -0.136 176.366 176.094 0.681 0.000 1.046 132 V CA -0.467 62.098 62.300 0.442 0.000 0.934 132 V CB 1.909 33.883 31.823 0.252 0.000 1.003 132 V HN 1.023 nan 8.190 nan 0.000 0.451 133 c N 6.224 125.174 118.600 0.584 0.000 2.397 133 c HA 0.723 5.300 4.570 0.011 0.000 0.325 133 c C -0.889 173.379 174.090 0.298 0.000 1.201 133 c CA -0.647 55.881 56.329 0.332 0.000 1.377 133 c CB 0.483 42.961 42.510 -0.053 0.000 2.038 133 c HN 0.832 nan 8.230 nan 0.000 0.457 134 L N 6.947 128.382 121.223 0.353 0.000 2.296 134 L HA 0.763 5.110 4.340 0.011 0.000 0.286 134 L C -1.189 175.845 176.870 0.273 0.000 1.023 134 L CA -0.124 54.919 54.840 0.339 0.000 0.812 134 L CB 1.211 43.533 42.059 0.439 0.000 1.223 134 L HN 0.563 nan 8.230 nan 0.000 0.421 135 L N 5.253 126.602 121.223 0.209 0.000 2.265 135 L HA 0.487 4.834 4.340 0.011 0.000 0.289 135 L C -0.287 176.801 176.870 0.363 0.000 1.033 135 L CA -0.074 54.867 54.840 0.167 0.000 0.814 135 L CB 0.796 42.803 42.059 -0.087 0.000 1.203 135 L HN 0.630 nan 8.230 nan 0.000 0.423 136 N N 2.830 121.741 118.700 0.351 0.000 2.417 136 N HA 0.399 5.145 4.740 0.011 0.000 0.274 136 N C -0.667 175.021 175.510 0.296 0.000 0.987 136 N CA -0.348 52.891 53.050 0.315 0.000 0.912 136 N CB 0.561 39.224 38.487 0.295 0.000 1.177 136 N HN 0.555 nan 8.380 nan 0.000 0.490 137 N N 1.708 120.529 118.700 0.203 0.000 2.725 137 N HA -0.205 4.542 4.740 0.011 0.000 0.256 137 N C -1.388 174.224 175.510 0.170 0.000 1.087 137 N CA 0.333 53.443 53.050 0.099 0.000 0.690 137 N CB -1.263 37.278 38.487 0.090 0.000 0.891 137 N HN 0.403 nan 8.380 nan 0.000 0.553 138 F N -1.008 118.995 119.950 0.089 0.000 2.594 138 F HA 0.852 5.389 4.527 0.017 0.000 0.335 138 F C -0.494 175.489 175.800 0.305 0.000 1.058 138 F CA -1.235 56.820 58.000 0.092 0.000 0.981 138 F CB 1.170 40.056 39.000 -0.190 0.000 1.289 138 F HN 0.022 nan 8.300 nan 0.000 0.490 139 Y N 1.692 122.267 120.300 0.458 0.000 2.480 139 Y HA 0.501 5.060 4.550 0.016 0.000 0.329 139 Y C -2.994 173.156 175.900 0.416 0.000 1.127 139 Y CA -2.114 56.218 58.100 0.387 0.000 1.037 139 Y CB 2.334 40.904 38.460 0.182 0.000 1.320 139 Y HN 0.508 nan 8.280 nan 0.000 0.446 140 P HA 0.267 nan 4.420 nan 0.000 0.289 140 P C 0.075 177.277 177.300 -0.164 0.000 1.299 140 P CA -0.115 62.393 63.100 -0.987 0.000 0.766 140 P CB 1.097 32.325 31.700 -0.788 0.000 1.226 141 R N -0.188 120.073 120.500 -0.399 0.000 2.105 141 R HA -0.141 4.206 4.340 0.011 0.000 0.239 141 R C 0.221 176.526 176.300 0.009 0.000 1.135 141 R CA 1.342 57.171 56.100 -0.452 0.000 0.967 141 R CB -0.775 29.032 30.300 -0.821 0.000 0.861 141 R HN 0.483 nan 8.270 nan 0.000 0.442 142 E N 0.132 120.309 120.200 -0.037 0.000 2.493 142 E HA 0.237 4.594 4.350 0.011 0.000 0.255 142 E C -1.018 175.645 176.600 0.105 0.000 0.999 142 E CA 0.792 57.192 56.400 0.000 0.000 0.934 142 E CB 1.196 30.860 29.700 -0.060 0.000 0.940 142 E HN 0.408 nan 8.360 nan 0.000 0.473 143 A N 3.613 126.470 122.820 0.062 0.000 2.512 143 A HA 0.497 4.824 4.320 0.011 0.000 0.294 143 A C -1.091 176.456 177.584 -0.061 0.000 1.054 143 A CA -0.901 51.127 52.037 -0.016 0.000 0.756 143 A CB 1.126 19.944 19.000 -0.303 0.000 1.293 143 A HN 0.395 nan 8.150 nan 0.000 0.395 144 K N 1.675 122.033 120.400 -0.071 0.000 2.235 144 K HA 0.676 5.003 4.320 0.011 0.000 0.266 144 K C -1.046 175.492 176.600 -0.104 0.000 0.980 144 K CA -0.311 55.938 56.287 -0.063 0.000 0.849 144 K CB 1.647 34.121 32.500 -0.043 0.000 1.098 144 K HN 0.489 nan 8.250 nan 0.000 0.445 145 V N 3.827 123.681 119.914 -0.101 0.000 2.532 145 V HA 0.346 4.472 4.120 0.011 0.000 0.295 145 V C -0.675 175.340 176.094 -0.132 0.000 1.041 145 V CA -0.563 61.630 62.300 -0.177 0.000 0.926 145 V CB 1.567 33.259 31.823 -0.218 0.000 0.992 145 V HN 0.735 nan 8.190 nan 0.000 0.457 146 Q N 3.371 123.059 119.800 -0.186 0.000 2.309 146 Q HA 0.388 4.735 4.340 0.011 0.000 0.270 146 Q C -1.465 174.464 176.000 -0.119 0.000 1.023 146 Q CA -0.278 55.477 55.803 -0.080 0.000 0.758 146 Q CB 1.145 29.854 28.738 -0.049 0.000 1.247 146 Q HN 0.634 nan 8.270 nan 0.000 0.455 147 W N 3.019 124.327 121.300 0.013 0.000 2.215 147 W HA 0.576 5.242 4.660 0.011 0.000 0.342 147 W C 0.056 176.580 176.519 0.008 0.000 1.237 147 W CA -0.299 57.061 57.345 0.026 0.000 1.283 147 W CB 1.120 30.607 29.460 0.044 0.000 1.131 147 W HN 0.310 nan 8.180 nan 0.000 0.606 148 K N 1.446 122.034 120.400 0.314 0.000 2.571 148 K HA 0.379 4.706 4.320 0.011 0.000 0.252 148 K C -1.902 174.739 176.600 0.069 0.000 0.956 148 K CA -0.745 55.619 56.287 0.128 0.000 0.822 148 K CB 2.235 34.766 32.500 0.052 0.000 1.286 148 K HN 0.153 nan 8.250 nan 0.000 0.439 149 V N 3.130 123.007 119.914 -0.061 0.000 2.407 149 V HA 0.168 4.295 4.120 0.011 0.000 0.291 149 V C -0.379 175.560 176.094 -0.258 0.000 1.018 149 V CA -0.567 61.567 62.300 -0.276 0.000 0.842 149 V CB 1.360 32.968 31.823 -0.359 0.000 0.996 149 V HN 0.865 nan 8.190 nan 0.000 0.426 150 D N 3.771 124.037 120.400 -0.224 0.000 2.699 150 D HA -0.218 4.429 4.640 0.011 0.000 0.239 150 D C 0.974 177.240 176.300 -0.056 0.000 1.136 150 D CA 1.383 55.326 54.000 -0.095 0.000 0.668 150 D CB -0.912 39.894 40.800 0.011 0.000 1.060 150 D HN 0.956 nan 8.370 nan 0.000 0.429 151 N N -0.573 118.094 118.700 -0.054 0.000 3.070 151 N HA -0.451 4.296 4.740 0.011 0.000 0.180 151 N C 1.555 177.051 175.510 -0.023 0.000 0.295 151 N CA 4.325 57.357 53.050 -0.030 0.000 1.944 151 N CB -1.321 37.153 38.487 -0.022 0.000 1.313 151 N HN 0.449 nan 8.380 nan 0.000 0.398 152 A N -0.492 122.319 122.820 -0.016 0.000 1.942 152 A HA -0.216 4.111 4.320 0.011 0.000 0.227 152 A C 0.839 178.416 177.584 -0.012 0.000 1.445 152 A CA 2.340 54.372 52.037 -0.009 0.000 0.704 152 A CB -1.071 17.929 19.000 0.000 0.000 0.841 152 A HN 0.424 nan 8.150 nan 0.000 0.495 153 L N 1.067 122.272 121.223 -0.030 0.000 2.462 153 L HA 0.165 4.511 4.340 0.011 0.000 0.283 153 L C 0.758 177.619 176.870 -0.016 0.000 1.166 153 L CA 0.331 55.147 54.840 -0.041 0.000 0.964 153 L CB 0.056 42.048 42.059 -0.112 0.000 1.294 153 L HN 0.573 nan 8.230 nan 0.000 0.449 154 Q N 1.547 121.353 119.800 0.009 0.000 2.322 154 Q HA 0.482 4.829 4.340 0.011 0.000 0.256 154 Q C -0.415 175.613 176.000 0.046 0.000 0.960 154 Q CA -0.399 55.427 55.803 0.038 0.000 0.934 154 Q CB 1.380 30.136 28.738 0.030 0.000 1.200 154 Q HN 0.455 nan 8.270 nan 0.000 0.435 155 S N 1.627 117.375 115.700 0.080 0.000 2.693 155 S HA 0.622 5.099 4.470 0.011 0.000 0.276 155 S C 0.471 175.115 174.600 0.073 0.000 1.192 155 S CA -0.210 58.028 58.200 0.062 0.000 0.994 155 S CB 1.292 64.524 63.200 0.054 0.000 1.012 155 S HN 0.828 nan 8.310 nan 0.000 0.550 156 G N 0.742 109.570 108.800 0.048 0.000 4.432 156 G HA2 0.259 4.225 3.960 0.011 0.000 0.294 156 G HA3 0.259 4.225 3.960 0.011 0.000 0.294 156 G C -0.220 174.701 174.900 0.035 0.000 1.141 156 G CA -0.678 44.450 45.100 0.048 0.000 0.895 156 G HN 0.781 nan 8.290 nan 0.000 0.548 157 N N -0.354 118.360 118.700 0.023 0.000 2.672 157 N HA 0.286 5.033 4.740 0.011 0.000 0.295 157 N C -0.354 175.130 175.510 -0.043 0.000 1.924 157 N CA -0.519 52.524 53.050 -0.011 0.000 0.851 157 N CB 1.034 39.504 38.487 -0.029 0.000 1.281 157 N HN 0.108 nan 8.380 nan 0.000 0.494 158 S N -0.216 115.485 115.700 0.002 0.000 2.661 158 S HA 0.513 4.989 4.470 0.011 0.000 0.285 158 S C -1.004 173.624 174.600 0.046 0.000 1.138 158 S CA -0.751 57.450 58.200 0.002 0.000 0.855 158 S CB 2.358 65.617 63.200 0.099 0.000 1.136 158 S HN 0.298 nan 8.310 nan 0.000 0.484 159 Q N -0.219 119.616 119.800 0.059 0.000 2.397 159 Q HA 0.601 4.948 4.340 0.011 0.000 0.275 159 Q C -1.456 174.609 176.000 0.108 0.000 1.090 159 Q CA -0.622 55.223 55.803 0.069 0.000 0.809 159 Q CB 2.766 31.527 28.738 0.037 0.000 1.362 159 Q HN 0.765 nan 8.270 nan 0.000 0.431 160 E N 0.313 120.572 120.200 0.098 0.000 2.312 160 E HA 0.632 4.989 4.350 0.011 0.000 0.267 160 E C -1.609 175.043 176.600 0.087 0.000 0.894 160 E CA -0.443 56.023 56.400 0.109 0.000 0.773 160 E CB 2.360 32.123 29.700 0.105 0.000 1.241 160 E HN 0.344 nan 8.360 nan 0.000 0.432 161 S N 1.321 117.079 115.700 0.096 0.000 2.546 161 S HA 0.515 4.992 4.470 0.011 0.000 0.272 161 S C -1.648 173.015 174.600 0.104 0.000 1.140 161 S CA -0.579 57.672 58.200 0.084 0.000 0.920 161 S CB 1.315 64.558 63.200 0.071 0.000 1.083 161 S HN 0.225 nan 8.310 nan 0.000 0.476 162 V N 3.943 123.916 119.914 0.099 0.000 2.604 162 V HA 0.543 4.670 4.120 0.011 0.000 0.305 162 V C 0.584 176.747 176.094 0.115 0.000 1.043 162 V CA -0.846 61.528 62.300 0.122 0.000 0.888 162 V CB 1.881 33.767 31.823 0.106 0.000 0.995 162 V HN 1.011 nan 8.190 nan 0.000 0.429 163 T N 1.341 115.967 114.554 0.119 0.000 2.748 163 T HA 0.282 4.639 4.350 0.011 0.000 0.304 163 T C 0.046 174.832 174.700 0.142 0.000 1.041 163 T CA -0.662 61.494 62.100 0.094 0.000 1.033 163 T CB 0.625 69.521 68.868 0.046 0.000 0.995 163 T HN 0.617 nan 8.240 nan 0.000 0.536 164 E N 0.687 120.940 120.200 0.089 0.000 2.392 164 E HA 0.074 4.431 4.350 0.011 0.000 0.259 164 E C 0.252 176.828 176.600 -0.041 0.000 1.108 164 E CA -0.300 56.153 56.400 0.088 0.000 0.916 164 E CB 0.496 30.227 29.700 0.052 0.000 0.989 164 E HN 0.687 nan 8.360 nan 0.000 0.432 165 Q N 1.235 120.939 119.800 -0.160 0.000 2.304 165 Q HA -0.103 4.244 4.340 0.011 0.000 0.301 165 Q C -0.482 175.349 176.000 -0.281 0.000 1.063 165 Q CA 0.335 55.842 55.803 -0.492 0.000 0.947 165 Q CB 0.427 28.885 28.738 -0.466 0.000 1.201 165 Q HN 0.324 nan 8.270 nan 0.000 0.389 166 D N 0.576 120.800 120.400 -0.294 0.000 2.414 166 D HA -0.020 4.627 4.640 0.011 0.000 0.242 166 D C 0.564 176.772 176.300 -0.154 0.000 1.129 166 D CA 0.392 54.287 54.000 -0.175 0.000 0.885 166 D CB 0.880 41.588 40.800 -0.154 0.000 1.198 166 D HN 0.522 nan 8.370 nan 0.000 0.437 167 S N 2.269 117.910 115.700 -0.100 0.000 2.603 167 S HA 0.037 4.514 4.470 0.011 0.000 0.220 167 S C 1.209 175.762 174.600 -0.079 0.000 0.967 167 S CA 0.292 58.444 58.200 -0.081 0.000 0.920 167 S CB 0.119 63.294 63.200 -0.041 0.000 0.773 167 S HN 0.464 nan 8.310 nan 0.000 0.529 168 K N 1.052 121.402 120.400 -0.083 0.000 2.273 168 K HA 0.084 4.411 4.320 0.011 0.000 0.206 168 K C 1.055 177.600 176.600 -0.092 0.000 1.072 168 K CA 1.008 57.252 56.287 -0.072 0.000 0.953 168 K CB 0.096 32.566 32.500 -0.050 0.000 1.043 168 K HN 0.433 nan 8.250 nan 0.000 0.477 169 D N -0.783 119.555 120.400 -0.104 0.000 2.398 169 D HA 0.056 4.703 4.640 0.011 0.000 0.210 169 D C -0.188 176.010 176.300 -0.169 0.000 1.094 169 D CA 0.100 54.032 54.000 -0.114 0.000 0.839 169 D CB 0.574 41.329 40.800 -0.075 0.000 0.963 169 D HN -0.078 nan 8.370 nan 0.000 0.506 170 S N -0.758 114.814 115.700 -0.214 0.000 3.561 170 S HA -0.167 4.310 4.470 0.011 0.000 0.318 170 S C 0.488 174.896 174.600 -0.320 0.000 1.181 170 S CA 0.996 59.016 58.200 -0.300 0.000 0.916 170 S CB -2.629 60.364 63.200 -0.345 0.000 0.966 170 S HN 0.835 nan 8.310 nan 0.000 0.550 171 T N -1.353 113.031 114.554 -0.283 0.000 2.936 171 T HA 0.760 5.117 4.350 0.011 0.000 0.282 171 T C -0.283 174.093 174.700 -0.539 0.000 1.003 171 T CA -0.669 61.277 62.100 -0.258 0.000 1.005 171 T CB 0.986 69.782 68.868 -0.120 0.000 1.097 171 T HN 0.154 nan 8.240 nan 0.000 0.532 172 Y N -0.553 119.515 120.300 -0.387 0.000 2.528 172 Y HA 0.661 5.223 4.550 0.021 0.000 0.335 172 Y C 0.621 176.114 175.900 -0.678 0.000 1.093 172 Y CA -0.807 56.970 58.100 -0.539 0.000 1.134 172 Y CB 2.364 40.403 38.460 -0.702 0.000 1.253 172 Y HN 0.737 nan 8.280 nan 0.000 0.478 173 S N 1.884 117.504 115.700 -0.135 0.000 2.599 173 S HA 0.734 5.211 4.470 0.011 0.000 0.294 173 S C -1.669 173.078 174.600 0.245 0.000 1.094 173 S CA -0.813 57.445 58.200 0.098 0.000 0.931 173 S CB 1.822 65.079 63.200 0.095 0.000 1.093 173 S HN 0.576 nan 8.310 nan 0.000 0.488 174 L N 1.667 123.118 121.223 0.380 0.000 2.445 174 L HA 0.776 5.122 4.340 0.011 0.000 0.262 174 L C -1.106 175.893 176.870 0.214 0.000 0.974 174 L CA -0.212 54.805 54.840 0.296 0.000 0.822 174 L CB 2.094 44.368 42.059 0.359 0.000 1.339 174 L HN 0.696 nan 8.230 nan 0.000 0.409 175 S N 2.652 118.454 115.700 0.170 0.000 2.659 175 S HA 0.547 5.023 4.470 0.011 0.000 0.312 175 S C -1.088 173.619 174.600 0.178 0.000 1.114 175 S CA -0.373 57.926 58.200 0.166 0.000 1.063 175 S CB 1.583 64.854 63.200 0.119 0.000 0.996 175 S HN 0.637 nan 8.310 nan 0.000 0.478 176 S N 3.511 119.356 115.700 0.242 0.000 2.449 176 S HA 0.671 5.148 4.470 0.011 0.000 0.310 176 S C -0.617 174.246 174.600 0.438 0.000 1.096 176 S CA -0.318 58.082 58.200 0.334 0.000 1.095 176 S CB 1.039 64.467 63.200 0.380 0.000 1.007 176 S HN 0.771 nan 8.310 nan 0.000 0.474 177 T N 5.202 119.908 114.554 0.252 0.000 2.779 177 T HA 0.417 4.774 4.350 0.011 0.000 0.280 177 T C -0.848 173.745 174.700 -0.178 0.000 0.987 177 T CA -0.386 61.752 62.100 0.063 0.000 0.966 177 T CB 0.942 69.815 68.868 0.007 0.000 0.933 177 T HN 0.504 nan 8.240 nan 0.000 0.442 178 L N 4.298 125.170 121.223 -0.584 0.000 2.257 178 L HA 0.510 4.857 4.340 0.011 0.000 0.290 178 L C -0.067 176.541 176.870 -0.436 0.000 1.044 178 L CA 0.223 54.568 54.840 -0.825 0.000 0.810 178 L CB 0.843 41.945 42.059 -1.596 0.000 1.193 178 L HN 0.544 nan 8.230 nan 0.000 0.425 179 T N 7.123 121.509 114.554 -0.280 0.000 2.758 179 T HA 0.667 5.024 4.350 0.011 0.000 0.285 179 T C -0.529 174.088 174.700 -0.138 0.000 0.981 179 T CA -0.420 61.572 62.100 -0.181 0.000 0.965 179 T CB 0.565 69.362 68.868 -0.119 0.000 0.927 179 T HN 0.581 nan 8.240 nan 0.000 0.448 180 L N 0.578 121.732 121.223 -0.116 0.000 2.409 180 L HA 0.814 5.161 4.340 0.011 0.000 0.255 180 L C 0.068 176.928 176.870 -0.016 0.000 1.027 180 L CA -1.257 53.560 54.840 -0.040 0.000 0.834 180 L CB 1.511 43.580 42.059 0.016 0.000 1.426 180 L HN 0.622 nan 8.230 nan 0.000 0.411 181 S N -0.274 115.442 115.700 0.026 0.000 2.593 181 S HA 0.123 4.599 4.470 0.011 0.000 0.269 181 S C 0.908 175.551 174.600 0.071 0.000 1.334 181 S CA -0.202 58.018 58.200 0.033 0.000 1.015 181 S CB 1.528 64.752 63.200 0.041 0.000 0.912 181 S HN 0.878 nan 8.310 nan 0.000 0.541 182 K N 1.082 121.516 120.400 0.056 0.000 2.044 182 K HA -0.208 4.119 4.320 0.011 0.000 0.210 182 K C 2.189 178.873 176.600 0.139 0.000 1.049 182 K CA 1.595 57.939 56.287 0.095 0.000 0.927 182 K CB -0.906 31.628 32.500 0.058 0.000 0.713 182 K HN 0.810 nan 8.250 nan 0.000 0.443 183 A N 1.313 124.192 122.820 0.098 0.000 1.930 183 A HA -0.172 4.155 4.320 0.011 0.000 0.217 183 A C 1.775 179.430 177.584 0.117 0.000 1.175 183 A CA 1.801 53.889 52.037 0.086 0.000 0.627 183 A CB -0.365 18.668 19.000 0.056 0.000 0.815 183 A HN 0.399 nan 8.150 nan 0.000 0.443 184 D N -1.863 118.634 120.400 0.160 0.000 2.149 184 D HA -0.114 4.533 4.640 0.011 0.000 0.201 184 D C 1.675 178.191 176.300 0.360 0.000 0.972 184 D CA 1.245 55.392 54.000 0.244 0.000 0.835 184 D CB -0.224 40.699 40.800 0.205 0.000 0.966 184 D HN 0.524 nan 8.370 nan 0.000 0.476 185 Y N 2.408 122.813 120.300 0.175 0.000 2.070 185 Y HA -0.196 4.361 4.550 0.012 0.000 0.280 185 Y C 2.009 178.048 175.900 0.231 0.000 1.148 185 Y CA 1.671 59.883 58.100 0.186 0.000 1.125 185 Y CB -0.301 38.161 38.460 0.003 0.000 0.975 185 Y HN -0.062 nan 8.280 nan 0.000 0.492 186 E N -0.140 120.090 120.200 0.049 0.000 2.409 186 E HA -0.183 4.174 4.350 0.011 0.000 0.198 186 E C 1.983 178.550 176.600 -0.055 0.000 1.024 186 E CA 0.788 57.154 56.400 -0.057 0.000 0.861 186 E CB -0.072 29.647 29.700 0.031 0.000 0.788 186 E HN 0.461 nan 8.360 nan 0.000 0.521 187 K N 0.318 120.700 120.400 -0.031 0.000 2.186 187 K HA -0.033 4.294 4.320 0.011 0.000 0.202 187 K C 0.185 176.613 176.600 -0.287 0.000 1.052 187 K CA 0.608 56.792 56.287 -0.171 0.000 0.965 187 K CB 0.259 32.605 32.500 -0.257 0.000 0.746 187 K HN 0.096 nan 8.250 nan 0.000 0.457 188 H N -0.932 118.114 119.070 -0.040 0.000 2.544 188 H HA 0.218 4.781 4.556 0.012 0.000 0.342 188 H C 0.354 175.606 175.328 -0.127 0.000 1.185 188 H CA -0.537 55.446 56.048 -0.107 0.000 1.264 188 H CB 2.004 31.660 29.762 -0.177 0.000 1.607 188 H HN -0.126 nan 8.280 nan 0.000 0.550 189 K N 0.419 120.789 120.400 -0.050 0.000 2.306 189 K HA 0.226 4.553 4.320 0.011 0.000 0.200 189 K C -0.500 176.055 176.600 -0.076 0.000 1.083 189 K CA 0.278 56.544 56.287 -0.035 0.000 0.959 189 K CB 0.841 33.323 32.500 -0.029 0.000 0.994 189 K HN 0.285 nan 8.250 nan 0.000 0.492 190 V N 2.895 122.669 119.914 -0.234 0.000 2.333 190 V HA 0.244 4.371 4.120 0.011 0.000 0.274 190 V C -1.237 174.607 176.094 -0.416 0.000 1.028 190 V CA -0.577 61.610 62.300 -0.189 0.000 0.851 190 V CB 0.490 32.247 31.823 -0.110 0.000 1.000 190 V HN 0.114 nan 8.190 nan 0.000 0.456 191 Y N 3.329 123.694 120.300 0.109 0.000 2.328 191 Y HA 0.752 5.309 4.550 0.011 0.000 0.337 191 Y C 0.385 176.395 175.900 0.183 0.000 0.966 191 Y CA -0.408 57.800 58.100 0.181 0.000 1.136 191 Y CB 1.873 40.478 38.460 0.243 0.000 1.170 191 Y HN 0.703 nan 8.280 nan 0.000 0.470 192 A N 1.890 124.883 122.820 0.289 0.000 2.498 192 A HA 0.739 5.066 4.320 0.011 0.000 0.298 192 A C -1.564 176.047 177.584 0.045 0.000 1.075 192 A CA -0.755 51.363 52.037 0.135 0.000 0.714 192 A CB 1.344 20.370 19.000 0.043 0.000 1.299 192 A HN 0.818 nan 8.150 nan 0.000 0.407 193 c N 1.403 119.892 118.600 -0.185 0.000 2.346 193 c HA 0.734 5.311 4.570 0.011 0.000 0.326 193 c C -0.430 173.469 174.090 -0.317 0.000 1.224 193 c CA -0.281 55.743 56.329 -0.508 0.000 1.408 193 c CB 0.024 42.116 42.510 -0.697 0.000 2.089 193 c HN 0.954 nan 8.230 nan 0.000 0.456 194 E N 4.642 124.673 120.200 -0.282 0.000 2.063 194 E HA 0.528 4.885 4.350 0.011 0.000 0.265 194 E C -1.028 175.460 176.600 -0.187 0.000 0.919 194 E CA -0.319 55.970 56.400 -0.185 0.000 0.756 194 E CB 1.041 30.669 29.700 -0.119 0.000 1.120 194 E HN 0.635 nan 8.360 nan 0.000 0.414 195 V N 5.008 124.812 119.914 -0.183 0.000 2.385 195 V HA 0.234 4.361 4.120 0.011 0.000 0.269 195 V C 0.472 176.494 176.094 -0.119 0.000 1.043 195 V CA -0.380 61.814 62.300 -0.176 0.000 0.906 195 V CB 0.879 32.574 31.823 -0.213 0.000 0.995 195 V HN 0.808 nan 8.190 nan 0.000 0.467 196 T N 1.950 116.449 114.554 -0.093 0.000 2.929 196 T HA 0.762 5.118 4.350 0.011 0.000 0.284 196 T C -0.642 174.061 174.700 0.005 0.000 1.014 196 T CA -0.596 61.475 62.100 -0.047 0.000 1.051 196 T CB 1.878 70.719 68.868 -0.046 0.000 1.028 196 T HN 0.863 nan 8.240 nan 0.000 0.485 197 H N -0.783 118.221 119.070 -0.110 0.000 2.984 197 H HA 0.240 4.802 4.556 0.010 0.000 0.298 197 H C 0.415 175.710 175.328 -0.056 0.000 1.378 197 H CA -0.420 55.564 56.048 -0.107 0.000 1.241 197 H CB 1.647 31.312 29.762 -0.162 0.000 1.894 197 H HN 0.689 nan 8.280 nan 0.000 0.511 198 Q N 1.727 121.147 119.800 -0.634 0.000 2.167 198 Q HA 0.039 4.386 4.340 0.011 0.000 0.202 198 Q C 1.237 177.147 176.000 -0.150 0.000 0.970 198 Q CA 1.701 57.301 55.803 -0.338 0.000 0.855 198 Q CB -0.157 28.373 28.738 -0.346 0.000 0.911 198 Q HN 0.773 nan 8.270 nan 0.000 0.438 199 G N 0.227 109.000 108.800 -0.046 0.000 3.088 199 G HA2 0.180 4.147 3.960 0.011 0.000 0.212 199 G HA3 0.180 4.147 3.960 0.011 0.000 0.212 199 G C -0.034 174.941 174.900 0.124 0.000 1.173 199 G CA -0.231 44.955 45.100 0.144 0.000 0.779 199 G HN 0.188 nan 8.290 nan 0.000 0.540 200 L N 1.486 122.760 121.223 0.085 0.000 2.316 200 L HA 0.183 4.530 4.340 0.011 0.000 0.280 200 L C 1.576 178.450 176.870 0.007 0.000 1.006 200 L CA -0.629 54.235 54.840 0.041 0.000 0.836 200 L CB 1.877 43.957 42.059 0.036 0.000 1.221 200 L HN 0.201 nan 8.230 nan 0.000 0.418 201 S N 1.201 116.902 115.700 0.001 0.000 2.368 201 S HA -0.150 4.327 4.470 0.011 0.000 0.226 201 S C 0.840 175.431 174.600 -0.015 0.000 1.044 201 S CA 1.262 59.457 58.200 -0.008 0.000 1.062 201 S CB -0.357 62.839 63.200 -0.007 0.000 0.931 201 S HN 0.692 nan 8.310 nan 0.000 0.440 202 S N 0.887 116.577 115.700 -0.018 0.000 2.542 202 S HA 0.657 5.133 4.470 0.011 0.000 0.293 202 S C -3.368 171.212 174.600 -0.032 0.000 1.089 202 S CA -2.011 56.174 58.200 -0.025 0.000 0.961 202 S CB 1.283 64.467 63.200 -0.026 0.000 1.062 202 S HN 0.023 nan 8.310 nan 0.000 0.483 203 P HA 0.014 nan 4.420 nan 0.000 0.261 203 P C -0.774 176.489 177.300 -0.062 0.000 1.158 203 P CA 0.055 63.123 63.100 -0.053 0.000 0.758 203 P CB 0.111 31.780 31.700 -0.053 0.000 0.763 204 V N 4.362 124.227 119.914 -0.081 0.000 2.472 204 V HA 0.344 4.470 4.120 0.011 0.000 0.290 204 V C 0.530 176.557 176.094 -0.112 0.000 1.037 204 V CA 0.050 62.293 62.300 -0.094 0.000 0.908 204 V CB 1.887 33.644 31.823 -0.109 0.000 0.985 204 V HN 0.499 nan 8.190 nan 0.000 0.454 205 T N 5.563 120.056 114.554 -0.102 0.000 2.815 205 T HA 0.456 4.813 4.350 0.011 0.000 0.289 205 T C -0.528 174.111 174.700 -0.102 0.000 1.000 205 T CA -0.754 61.283 62.100 -0.104 0.000 0.958 205 T CB 0.772 69.595 68.868 -0.075 0.000 0.944 205 T HN 0.425 nan 8.240 nan 0.000 0.442 206 K N 2.430 122.757 120.400 -0.120 0.000 2.207 206 K HA 0.819 5.146 4.320 0.011 0.000 0.255 206 K C -0.115 176.453 176.600 -0.053 0.000 0.941 206 K CA -0.718 55.508 56.287 -0.100 0.000 0.825 206 K CB 1.978 34.394 32.500 -0.140 0.000 1.119 206 K HN 0.772 nan 8.250 nan 0.000 0.430 207 S N 0.000 115.694 115.700 -0.011 0.000 2.498 207 S HA 0.000 4.477 4.470 0.011 0.000 0.327 207 S CA 0.000 58.234 58.200 0.056 0.000 1.107 207 S CB 0.000 63.228 63.200 0.046 0.000 0.593 207 S HN 0.000 nan 8.310 nan 0.000 0.517