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 2bdi_1_B DATA FIRST_RESID 16 DATA SEQUENCE IINGEDcSPH SQPWQAALVM ENEXLFcSGV LVHPQWVLSA AHcFQNSYTI DATA SEQUENCE GLXGLHSLAD QEPGSQMVEA SLSVRHPEYN RPLLANDLML IKLDESVSES DATA SEQUENCE DTIRSISIAS XQcPTXAGNS cLVSGWGLLA NGXXRMPTVL QcVNVSVVSE DATA SEQUENCE EVcSKLYDPL YHPSMFcAGG DQKDSCNGDS GGPLIcNGXX XXYLQGLVSF DATA SEQUENCE GKAPGQVGVP GVYTNLcKFT EWIEKTVQA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.132 176.117 0.025 0.000 1.063 16 I CA 0.000 61.313 61.300 0.022 0.000 1.566 16 I CB 0.000 37.995 38.000 -0.007 0.000 1.214 17 I N 4.761 125.350 120.570 0.032 0.000 2.336 17 I HA 0.317 4.487 4.170 0.000 0.000 0.292 17 I C 0.730 176.862 176.117 0.026 0.000 0.991 17 I CA -0.227 61.091 61.300 0.030 0.000 1.227 17 I CB 0.561 38.581 38.000 0.034 0.000 1.366 17 I HN 0.704 nan 8.210 nan 0.000 0.466 18 N N 3.255 121.968 118.700 0.020 0.000 2.756 18 N HA -0.146 4.594 4.740 0.000 0.000 0.248 18 N C 0.317 175.836 175.510 0.014 0.000 1.062 18 N CA 0.669 53.730 53.050 0.018 0.000 0.696 18 N CB -0.601 37.898 38.487 0.020 0.000 0.946 18 N HN 0.935 nan 8.380 nan 0.000 0.548 19 G N -0.474 108.332 108.800 0.009 0.000 3.209 19 G HA2 0.756 4.716 3.960 0.000 0.000 0.236 19 G HA3 0.756 4.716 3.960 0.000 0.000 0.236 19 G C -0.810 174.088 174.900 -0.002 0.000 1.329 19 G CA -0.372 44.730 45.100 0.003 0.000 1.015 19 G HN 0.174 nan 8.290 nan 0.000 0.571 20 E N -0.897 119.298 120.200 -0.010 0.000 2.449 20 E HA 0.266 4.616 4.350 0.000 0.000 0.278 20 E C -1.669 174.919 176.600 -0.019 0.000 0.992 20 E CA -0.873 55.522 56.400 -0.008 0.000 0.807 20 E CB 1.921 31.621 29.700 0.001 0.000 1.350 20 E HN 0.303 nan 8.360 nan 0.000 0.462 21 D N 1.127 121.524 120.400 -0.006 0.000 2.487 21 D HA 0.018 4.658 4.640 0.000 0.000 0.243 21 D C -0.314 176.001 176.300 0.025 0.000 1.154 21 D CA 0.211 54.213 54.000 0.004 0.000 0.876 21 D CB 0.124 40.955 40.800 0.051 0.000 1.161 21 D HN 0.284 nan 8.370 nan 0.000 0.478 22 c N 2.020 120.631 118.600 0.017 0.000 2.702 22 c HA 0.051 4.621 4.570 0.000 0.000 0.411 22 c C 1.369 175.491 174.090 0.052 0.000 1.286 22 c CA -0.362 55.982 56.329 0.025 0.000 1.979 22 c CB 0.206 42.711 42.510 -0.009 0.000 2.728 22 c HN 0.575 nan 8.230 nan 0.000 0.652 23 S N 3.341 119.029 115.700 -0.020 0.000 2.481 23 S HA 0.154 4.624 4.470 0.000 0.000 0.282 23 S C -2.297 172.200 174.600 -0.172 0.000 1.243 23 S CA -0.871 57.286 58.200 -0.071 0.000 1.078 23 S CB 0.030 63.202 63.200 -0.048 0.000 0.916 23 S HN 0.528 nan 8.310 nan 0.000 0.495 24 P HA -0.080 nan 4.420 nan 0.000 0.255 24 P C -0.129 176.973 177.300 -0.330 0.000 1.151 24 P CA 0.962 63.606 63.100 -0.760 0.000 0.767 24 P CB -0.115 31.208 31.700 -0.628 0.000 0.736 25 H N 0.315 119.287 119.070 -0.163 0.000 2.992 25 H HA -0.137 4.419 4.556 0.000 0.000 0.266 25 H C 0.961 176.177 175.328 -0.187 0.000 1.200 25 H CA 1.047 57.010 56.048 -0.142 0.000 1.135 25 H CB -2.085 27.604 29.762 -0.122 0.000 1.282 25 H HN 0.543 nan 8.280 nan 0.000 0.351 26 S N -0.178 115.444 115.700 -0.130 0.000 2.522 26 S HA -0.016 4.454 4.470 0.000 0.000 0.227 26 S C 0.960 175.374 174.600 -0.310 0.000 0.986 26 S CA 0.381 58.494 58.200 -0.146 0.000 0.929 26 S CB 0.383 63.535 63.200 -0.081 0.000 0.769 26 S HN 0.344 nan 8.310 nan 0.000 0.529 27 Q N 1.104 120.616 119.800 -0.479 0.000 2.943 27 Q HA 0.285 4.625 4.340 0.000 0.000 0.327 27 Q C -2.386 172.935 176.000 -1.131 0.000 0.937 27 Q CA -1.677 53.495 55.803 -1.052 0.000 0.914 27 Q CB 1.041 29.459 28.738 -0.534 0.000 1.339 27 Q HN 0.331 nan 8.270 nan 0.000 0.417 28 P HA -0.126 nan 4.420 nan 0.000 0.229 28 P C 0.402 177.497 177.300 -0.342 0.000 1.150 28 P CA 0.941 63.751 63.100 -0.484 0.000 0.765 28 P CB -0.083 31.447 31.700 -0.283 0.000 0.783 29 W N -0.673 120.655 121.300 0.047 0.000 3.197 29 W HA 0.391 5.051 4.660 0.000 0.000 0.274 29 W C 0.658 177.214 176.519 0.062 0.000 1.297 29 W CA -0.702 56.673 57.345 0.049 0.000 1.662 29 W CB -1.546 27.935 29.460 0.036 0.000 1.106 29 W HN -0.142 nan 8.180 nan 0.000 0.663 30 Q N 2.506 122.286 119.800 -0.033 0.000 2.289 30 Q HA 0.419 4.759 4.340 0.000 0.000 0.273 30 Q C -0.445 175.656 176.000 0.168 0.000 1.029 30 Q CA 0.401 56.273 55.803 0.115 0.000 0.896 30 Q CB 0.819 29.545 28.738 -0.020 0.000 1.182 30 Q HN 0.249 nan 8.270 nan 0.000 0.385 31 A N 3.348 126.285 122.820 0.195 0.000 2.318 31 A HA 0.813 5.133 4.320 0.000 0.000 0.317 31 A C -0.995 176.674 177.584 0.142 0.000 1.159 31 A CA -0.251 51.869 52.037 0.139 0.000 0.799 31 A CB 1.264 20.313 19.000 0.082 0.000 1.194 31 A HN 0.835 nan 8.150 nan 0.000 0.479 32 A N 2.003 124.848 122.820 0.042 0.000 2.301 32 A HA 0.692 5.012 4.320 0.000 0.000 0.312 32 A C -0.941 176.519 177.584 -0.207 0.000 1.182 32 A CA -0.353 51.603 52.037 -0.134 0.000 0.826 32 A CB 0.323 19.021 19.000 -0.502 0.000 1.134 32 A HN 0.731 nan 8.150 nan 0.000 0.501 33 L N 3.108 124.128 121.223 -0.340 0.000 2.294 33 L HA 0.492 4.832 4.340 0.000 0.000 0.283 33 L C -0.015 176.508 176.870 -0.577 0.000 1.015 33 L CA -0.229 54.331 54.840 -0.466 0.000 0.831 33 L CB 1.380 43.003 42.059 -0.727 0.000 1.217 33 L HN 0.583 nan 8.230 nan 0.000 0.420 34 V N 1.250 121.072 119.914 -0.153 0.000 2.715 34 V HA 0.702 4.822 4.120 0.000 0.000 0.310 34 V C 0.211 176.479 176.094 0.290 0.000 1.054 34 V CA -0.716 61.610 62.300 0.043 0.000 0.928 34 V CB 2.145 33.945 31.823 -0.038 0.000 1.007 34 V HN 0.614 nan 8.190 nan 0.000 0.437 35 M N 0.945 120.750 119.600 0.341 0.000 2.330 35 M HA 0.466 4.946 4.480 0.000 0.000 0.218 35 M C 1.543 177.893 176.300 0.083 0.000 0.801 35 M CA -0.361 55.055 55.300 0.193 0.000 1.764 35 M CB 0.337 32.981 32.600 0.074 0.000 1.138 35 M HN 0.886 nan 8.290 nan 0.000 0.873 36 E N 1.404 121.623 120.200 0.031 0.000 2.132 36 E HA -0.244 4.106 4.350 0.000 0.000 0.218 36 E C 0.491 177.101 176.600 0.017 0.000 1.058 36 E CA 2.305 58.712 56.400 0.012 0.000 0.882 36 E CB -0.222 29.478 29.700 0.000 0.000 0.774 36 E HN 0.580 nan 8.360 nan 0.000 0.467 37 N N -1.455 117.259 118.700 0.023 0.000 2.127 37 N HA 0.151 4.891 4.740 0.000 0.000 0.229 37 N C -0.931 174.583 175.510 0.007 0.000 1.374 37 N CA -0.055 52.999 53.050 0.008 0.000 0.763 37 N CB 1.266 39.753 38.487 -0.000 0.000 1.269 37 N HN 0.049 nan 8.380 nan 0.000 0.516 41 F N 1.626 121.587 119.950 0.018 0.000 2.817 41 F HA 0.679 5.206 4.527 -0.000 0.000 0.333 41 F C 0.123 175.963 175.800 0.068 0.000 1.085 41 F CA -0.388 57.642 58.000 0.050 0.000 1.170 41 F CB 0.291 39.322 39.000 0.051 0.000 1.066 41 F HN 0.353 nan 8.300 nan 0.000 0.564 42 c N -0.643 117.666 118.600 -0.485 0.000 3.253 42 c HA 0.723 5.293 4.570 0.000 0.000 0.362 42 c C -0.623 173.334 174.090 -0.221 0.000 1.487 42 c CA -0.480 55.684 56.329 -0.275 0.000 1.179 42 c CB 1.411 43.740 42.510 -0.302 0.000 1.660 42 c HN 0.387 nan 8.230 nan 0.000 0.438 43 S N -1.137 114.514 115.700 -0.082 0.000 2.697 43 S HA 0.960 5.430 4.470 0.000 0.000 0.289 43 S C -0.384 174.214 174.600 -0.005 0.000 1.149 43 S CA -0.008 58.205 58.200 0.022 0.000 0.850 43 S CB 2.056 65.343 63.200 0.145 0.000 1.151 43 S HN 1.361 nan 8.310 nan 0.000 0.491 44 G N -0.322 108.507 108.800 0.049 0.000 2.687 44 G HA2 0.635 4.595 3.960 0.000 0.000 0.291 44 G HA3 0.635 4.595 3.960 0.000 0.000 0.291 44 G C -2.090 172.881 174.900 0.118 0.000 1.420 44 G CA -0.467 44.660 45.100 0.045 0.000 0.796 44 G HN 0.644 nan 8.290 nan 0.000 0.485 45 V N 0.573 120.562 119.914 0.126 0.000 2.531 45 V HA 0.378 4.498 4.120 0.000 0.000 0.301 45 V C -0.506 175.696 176.094 0.181 0.000 1.034 45 V CA -0.724 61.689 62.300 0.188 0.000 0.865 45 V CB 1.657 33.569 31.823 0.148 0.000 0.995 45 V HN 0.699 nan 8.190 nan 0.000 0.424 46 L N 6.740 128.099 121.223 0.227 0.000 2.600 46 L HA 0.189 4.529 4.340 0.000 0.000 0.278 46 L C 0.955 177.950 176.870 0.209 0.000 1.139 46 L CA 0.682 55.648 54.840 0.211 0.000 0.933 46 L CB 0.967 43.147 42.059 0.201 0.000 1.266 46 L HN 0.653 nan 8.230 nan 0.000 0.471 47 V N 1.756 121.792 119.914 0.204 0.000 3.621 47 V HA 0.372 4.492 4.120 0.000 0.000 0.285 47 V C 0.356 176.597 176.094 0.245 0.000 1.346 47 V CA -0.010 62.393 62.300 0.170 0.000 1.104 47 V CB -0.971 30.922 31.823 0.117 0.000 0.913 47 V HN 0.862 nan 8.190 nan 0.000 0.432 48 H N -0.739 118.423 119.070 0.154 0.000 3.005 48 H HA 0.294 4.850 4.556 0.000 0.000 0.311 48 H C -3.060 172.374 175.328 0.176 0.000 1.366 48 H CA -0.571 55.580 56.048 0.172 0.000 1.210 48 H CB 1.898 31.800 29.762 0.234 0.000 1.894 48 H HN -0.187 nan 8.280 nan 0.000 0.520 49 P HA -0.094 nan 4.420 nan 0.000 0.216 49 P C 0.643 178.090 177.300 0.244 0.000 1.150 49 P CA 1.510 64.661 63.100 0.084 0.000 0.837 49 P CB 0.310 31.946 31.700 -0.106 0.000 0.786 50 Q N -2.449 117.670 119.800 0.532 0.000 2.157 50 Q HA 0.137 4.477 4.340 0.000 0.000 0.229 50 Q C -1.154 174.700 176.000 -0.243 0.000 0.827 50 Q CA -0.215 55.622 55.803 0.056 0.000 1.055 50 Q CB 0.264 28.936 28.738 -0.109 0.000 1.157 50 Q HN 0.187 nan 8.270 nan 0.000 0.482 51 W N -0.259 121.100 121.300 0.099 0.000 3.042 51 W HA 0.460 5.121 4.660 0.000 0.000 0.337 51 W C -1.069 175.471 176.519 0.035 0.000 1.086 51 W CA -0.729 56.617 57.345 0.003 0.000 1.236 51 W CB 1.562 30.967 29.460 -0.092 0.000 1.381 51 W HN -0.312 nan 8.180 nan 0.000 0.472 52 V N 5.100 125.180 119.914 0.277 0.000 2.384 52 V HA 0.337 4.457 4.120 0.000 0.000 0.287 52 V C -0.485 175.685 176.094 0.127 0.000 1.020 52 V CA -0.896 61.494 62.300 0.151 0.000 0.850 52 V CB 1.178 33.030 31.823 0.047 0.000 0.987 52 V HN 0.368 nan 8.190 nan 0.000 0.436 53 L N 5.193 126.485 121.223 0.116 0.000 2.350 53 L HA 0.769 5.109 4.340 0.000 0.000 0.275 53 L C 0.151 177.053 176.870 0.053 0.000 1.099 53 L CA 1.193 56.089 54.840 0.093 0.000 0.808 53 L CB 1.442 43.560 42.059 0.099 0.000 1.149 53 L HN 0.789 nan 8.230 nan 0.000 0.442 54 S N 2.641 118.360 115.700 0.031 0.000 2.703 54 S HA 0.839 5.309 4.470 0.000 0.000 0.273 54 S C -1.384 173.193 174.600 -0.037 0.000 1.178 54 S CA -0.226 57.966 58.200 -0.014 0.000 0.838 54 S CB 0.846 64.004 63.200 -0.070 0.000 1.178 54 S HN 1.007 nan 8.310 nan 0.000 0.494 55 A N 1.159 123.921 122.820 -0.095 0.000 2.362 55 A HA 0.682 5.002 4.320 0.000 0.000 0.276 55 A C 1.363 178.837 177.584 -0.183 0.000 1.153 55 A CA 0.279 52.226 52.037 -0.149 0.000 0.813 55 A CB 0.071 18.899 19.000 -0.287 0.000 1.081 55 A HN 1.517 nan 8.150 nan 0.000 0.507 56 A N 1.892 124.569 122.820 -0.238 0.000 1.997 56 A HA -0.216 4.104 4.320 0.000 0.000 0.221 56 A C 1.667 179.053 177.584 -0.331 0.000 1.172 56 A CA 1.885 53.666 52.037 -0.427 0.000 0.645 56 A CB -0.979 17.375 19.000 -1.076 0.000 0.813 56 A HN 1.107 nan 8.150 nan 0.000 0.454 57 H N -2.721 116.221 119.070 -0.214 0.000 2.572 57 H HA 0.148 4.704 4.556 0.000 0.000 0.278 57 H C 0.751 176.170 175.328 0.151 0.000 1.050 57 H CA 0.763 56.838 56.048 0.045 0.000 1.168 57 H CB -0.601 29.259 29.762 0.163 0.000 1.316 57 H HN 0.382 nan 8.280 nan 0.000 0.610 58 c N 0.623 119.237 118.600 0.023 0.000 3.183 58 c HA 0.177 4.747 4.570 0.000 0.000 0.285 58 c C 0.842 175.174 174.090 0.404 0.000 1.313 58 c CA -0.767 55.685 56.329 0.206 0.000 1.711 58 c CB -1.689 40.899 42.510 0.130 0.000 2.135 58 c HN 0.589 nan 8.230 nan 0.000 0.651 59 F N 3.071 123.141 119.950 0.200 0.000 2.635 59 F HA 0.163 4.690 4.527 0.000 0.000 0.379 59 F C 0.497 176.412 175.800 0.193 0.000 1.094 59 F CA 1.378 59.546 58.000 0.279 0.000 1.300 59 F CB 0.501 39.589 39.000 0.146 0.000 1.035 59 F HN 0.259 nan 8.300 nan 0.000 0.581 60 Q N 4.100 123.435 119.800 -0.775 0.000 2.615 60 Q HA 0.221 4.561 4.340 0.000 0.000 0.298 60 Q C -0.085 175.151 176.000 -1.273 0.000 1.023 60 Q CA -0.833 54.484 55.803 -0.809 0.000 0.768 60 Q CB 1.406 29.727 28.738 -0.695 0.000 1.500 60 Q HN 0.638 nan 8.270 nan 0.000 0.441 61 N N 0.105 118.412 118.700 -0.655 0.000 2.395 61 N HA -0.001 4.739 4.740 0.000 0.000 0.175 61 N C 0.095 175.303 175.510 -0.504 0.000 1.029 61 N CA 0.636 53.421 53.050 -0.441 0.000 0.897 61 N CB 0.561 38.948 38.487 -0.166 0.000 0.991 61 N HN 0.560 nan 8.380 nan 0.000 0.441 62 S N -0.656 114.680 115.700 -0.608 0.000 2.533 62 S HA 0.583 5.053 4.470 0.000 0.000 0.271 62 S C -1.426 172.864 174.600 -0.516 0.000 1.143 62 S CA -0.897 57.022 58.200 -0.468 0.000 0.891 62 S CB 1.099 64.173 63.200 -0.210 0.000 1.105 62 S HN 0.067 nan 8.310 nan 0.000 0.468 63 Y N 0.196 120.469 120.300 -0.045 0.000 2.549 63 Y HA 0.697 5.247 4.550 -0.000 0.000 0.339 63 Y C 0.392 176.293 175.900 0.002 0.000 1.053 63 Y CA -1.062 57.045 58.100 0.011 0.000 1.105 63 Y CB 2.217 40.684 38.460 0.013 0.000 1.258 63 Y HN 0.682 nan 8.280 nan 0.000 0.478 64 T N 3.031 117.694 114.554 0.182 0.000 3.155 64 T HA 0.460 4.810 4.350 0.000 0.000 0.384 64 T C -0.318 174.409 174.700 0.045 0.000 1.351 64 T CA -0.421 61.728 62.100 0.081 0.000 1.198 64 T CB -0.604 68.296 68.868 0.052 0.000 1.106 64 T HN 0.350 nan 8.240 nan 0.000 0.564 65 I N 2.091 122.680 120.570 0.032 0.000 2.441 65 I HA 0.456 4.626 4.170 0.000 0.000 0.287 65 I C 1.057 177.158 176.117 -0.026 0.000 1.049 65 I CA -0.229 61.062 61.300 -0.014 0.000 1.381 65 I CB 0.874 38.866 38.000 -0.014 0.000 1.409 65 I HN 0.570 nan 8.210 nan 0.000 0.523 66 G N 7.176 115.945 108.800 -0.053 0.000 2.437 66 G HA2 0.648 4.608 3.960 0.000 0.000 0.315 66 G HA3 0.648 4.608 3.960 0.000 0.000 0.315 66 G C -0.577 174.322 174.900 -0.002 0.000 1.210 66 G CA -0.427 44.644 45.100 -0.048 0.000 0.943 66 G HN 0.408 nan 8.290 nan 0.000 0.471 70 L N -0.614 120.719 121.223 0.183 0.000 2.469 70 L HA 0.718 5.058 4.340 0.000 0.000 0.253 70 L C 1.188 178.202 176.870 0.239 0.000 1.143 70 L CA -0.652 54.310 54.840 0.203 0.000 0.804 70 L CB 1.359 43.496 42.059 0.130 0.000 1.214 70 L HN 0.252 nan 8.230 nan 0.000 0.476 71 H N -1.550 117.596 119.070 0.125 0.000 2.612 71 H HA 0.150 4.706 4.556 0.000 0.000 0.193 71 H C 0.085 175.565 175.328 0.254 0.000 0.875 71 H CA 0.433 56.513 56.048 0.052 0.000 0.923 71 H CB 0.504 30.116 29.762 -0.251 0.000 1.170 71 H HN 0.576 nan 8.280 nan 0.000 0.459 72 S N 1.011 116.806 115.700 0.159 0.000 2.621 72 S HA 0.384 4.854 4.470 0.000 0.000 0.302 72 S C -0.155 174.436 174.600 -0.014 0.000 1.093 72 S CA -0.934 57.317 58.200 0.085 0.000 1.017 72 S CB 1.487 64.732 63.200 0.075 0.000 1.077 72 S HN 0.287 nan 8.310 nan 0.000 0.517 73 L N 2.305 123.438 121.223 -0.149 0.000 2.505 73 L HA 0.304 4.644 4.340 0.000 0.000 0.275 73 L C 1.079 177.860 176.870 -0.149 0.000 1.264 73 L CA 0.090 54.757 54.840 -0.289 0.000 1.148 73 L CB -0.981 40.876 42.059 -0.336 0.000 1.377 73 L HN 1.029 nan 8.230 nan 0.000 0.442 74 A N 1.451 124.249 122.820 -0.037 0.000 1.704 74 A HA 0.018 4.338 4.320 0.000 0.000 0.205 74 A C 0.966 178.553 177.584 0.004 0.000 1.837 74 A CA -0.116 51.910 52.037 -0.018 0.000 1.364 74 A CB 0.285 19.265 19.000 -0.032 0.000 1.377 74 A HN 0.584 nan 8.150 nan 0.000 0.390 75 D N 0.554 120.954 120.400 -0.000 0.000 3.008 75 D HA 0.140 4.780 4.640 0.000 0.000 0.242 75 D C 0.252 176.560 176.300 0.015 0.000 1.222 75 D CA 0.226 54.230 54.000 0.006 0.000 0.883 75 D CB 0.208 41.008 40.800 0.000 0.000 1.110 75 D HN 0.573 nan 8.370 nan 0.000 0.455 76 Q N -0.452 119.364 119.800 0.027 0.000 1.921 76 Q HA 0.065 4.405 4.340 0.000 0.000 0.192 76 Q C -0.573 175.465 176.000 0.064 0.000 0.755 76 Q CA -0.174 55.653 55.803 0.040 0.000 0.904 76 Q CB 1.256 30.018 28.738 0.040 0.000 1.222 76 Q HN 0.141 nan 8.270 nan 0.000 0.417 77 E N 1.084 121.326 120.200 0.070 0.000 2.216 77 E HA 0.254 4.604 4.350 0.000 0.000 0.260 77 E C -2.229 174.414 176.600 0.072 0.000 0.880 77 E CA -1.746 54.720 56.400 0.111 0.000 0.765 77 E CB 2.124 31.918 29.700 0.158 0.000 1.174 77 E HN -0.083 nan 8.360 nan 0.000 0.417 78 P HA -0.176 nan 4.420 nan 0.000 0.212 78 P C 1.210 178.504 177.300 -0.011 0.000 0.907 78 P CA 1.399 64.497 63.100 -0.003 0.000 0.993 78 P CB 0.096 31.772 31.700 -0.040 0.000 0.646 79 G N -0.676 108.095 108.800 -0.049 0.000 2.657 79 G HA2 -0.131 3.829 3.960 0.000 0.000 0.210 79 G HA3 -0.131 3.829 3.960 0.000 0.000 0.210 79 G C 0.374 175.273 174.900 -0.001 0.000 1.145 79 G CA 0.513 45.589 45.100 -0.040 0.000 0.776 79 G HN 0.526 nan 8.290 nan 0.000 0.540 80 S N -0.945 114.773 115.700 0.030 0.000 2.568 80 S HA 0.377 4.847 4.470 0.000 0.000 0.282 80 S C -0.197 174.415 174.600 0.020 0.000 1.338 80 S CA -0.235 57.992 58.200 0.044 0.000 1.045 80 S CB 1.415 64.651 63.200 0.059 0.000 0.873 80 S HN 0.357 nan 8.310 nan 0.000 0.516 81 Q N 1.730 121.540 119.800 0.018 0.000 2.295 81 Q HA 0.296 4.636 4.340 0.000 0.000 0.259 81 Q C -1.048 174.953 176.000 0.002 0.000 0.966 81 Q CA -0.462 55.345 55.803 0.007 0.000 0.763 81 Q CB 1.742 30.484 28.738 0.007 0.000 1.283 81 Q HN 0.682 nan 8.270 nan 0.000 0.445 82 M N 3.696 123.292 119.600 -0.005 0.000 3.213 82 M HA 0.121 4.601 4.480 0.000 0.000 0.275 82 M C 0.206 176.502 176.300 -0.007 0.000 1.424 82 M CA -0.077 55.216 55.300 -0.011 0.000 1.561 82 M CB -0.994 31.596 32.600 -0.017 0.000 1.109 82 M HN 0.438 nan 8.290 nan 0.000 0.552 83 V N 0.470 120.381 119.914 -0.004 0.000 3.546 83 V HA 0.407 4.527 4.120 0.000 0.000 0.296 83 V C 0.214 176.310 176.094 0.003 0.000 1.082 83 V CA -0.380 61.917 62.300 -0.004 0.000 1.086 83 V CB 0.852 32.672 31.823 -0.006 0.000 1.174 83 V HN 0.699 nan 8.190 nan 0.000 0.464 84 E N -0.123 120.078 120.200 0.002 0.000 2.343 84 E HA 0.816 5.166 4.350 0.000 0.000 0.270 84 E C -0.779 175.829 176.600 0.013 0.000 0.895 84 E CA -0.633 55.775 56.400 0.015 0.000 0.767 84 E CB 2.219 31.920 29.700 0.002 0.000 1.248 84 E HN 1.223 nan 8.360 nan 0.000 0.440 85 A N 0.343 123.194 122.820 0.051 0.000 2.610 85 A HA 0.591 4.911 4.320 0.000 0.000 0.291 85 A C -0.350 177.286 177.584 0.087 0.000 1.086 85 A CA -0.177 51.893 52.037 0.056 0.000 0.677 85 A CB 1.347 20.385 19.000 0.063 0.000 1.278 85 A HN 0.628 nan 8.150 nan 0.000 0.414 86 S N -0.233 115.493 115.700 0.045 0.000 2.612 86 S HA 0.239 4.709 4.470 0.000 0.000 0.278 86 S C 0.110 174.724 174.600 0.024 0.000 1.082 86 S CA 0.102 58.295 58.200 -0.012 0.000 1.185 86 S CB -0.351 62.818 63.200 -0.052 0.000 1.077 86 S HN 1.023 nan 8.310 nan 0.000 0.585 87 L N 4.111 125.357 121.223 0.038 0.000 2.325 87 L HA 0.549 4.889 4.340 0.000 0.000 0.284 87 L C -0.997 175.966 176.870 0.155 0.000 1.089 87 L CA -0.004 54.877 54.840 0.068 0.000 0.836 87 L CB 0.789 42.854 42.059 0.011 0.000 1.184 87 L HN 0.418 nan 8.230 nan 0.000 0.444 88 S N 3.880 119.719 115.700 0.231 0.000 2.503 88 S HA 0.685 5.155 4.470 0.000 0.000 0.301 88 S C -0.588 174.227 174.600 0.358 0.000 1.087 88 S CA -0.801 57.587 58.200 0.313 0.000 1.042 88 S CB 2.246 65.658 63.200 0.353 0.000 1.043 88 S HN 0.325 nan 8.310 nan 0.000 0.489 89 V N 2.856 122.982 119.914 0.354 0.000 2.380 89 V HA 0.411 4.531 4.120 0.000 0.000 0.286 89 V C 0.116 176.459 176.094 0.414 0.000 1.015 89 V CA -0.709 61.798 62.300 0.346 0.000 0.834 89 V CB 1.040 33.018 31.823 0.259 0.000 1.009 89 V HN 0.807 nan 8.190 nan 0.000 0.428 90 R N 2.021 122.723 120.500 0.336 0.000 2.560 90 R HA 0.341 4.681 4.340 0.000 0.000 0.270 90 R C 0.135 176.542 176.300 0.178 0.000 1.074 90 R CA -0.762 55.461 56.100 0.205 0.000 1.140 90 R CB 0.743 31.089 30.300 0.076 0.000 1.073 90 R HN 0.721 nan 8.270 nan 0.000 0.527 91 H N 3.200 122.155 119.070 -0.192 0.000 2.848 91 H HA 0.022 4.578 4.556 -0.000 0.000 0.341 91 H C -1.654 173.582 175.328 -0.155 0.000 1.060 91 H CA -1.618 54.135 56.048 -0.493 0.000 1.444 91 H CB 1.286 30.487 29.762 -0.935 0.000 1.446 91 H HN 0.314 nan 8.280 nan 0.000 0.583 92 P HA -0.221 nan 4.420 nan 0.000 0.219 92 P C 0.639 178.002 177.300 0.106 0.000 1.161 92 P CA 1.641 64.693 63.100 -0.079 0.000 0.909 92 P CB 0.337 31.927 31.700 -0.183 0.000 0.793 93 E N -2.276 118.119 120.200 0.325 0.000 2.445 93 E HA -0.012 4.338 4.350 0.000 0.000 0.189 93 E C 0.312 176.973 176.600 0.101 0.000 1.069 93 E CA -0.397 56.111 56.400 0.180 0.000 0.871 93 E CB -0.893 28.905 29.700 0.164 0.000 0.991 93 E HN 0.382 nan 8.360 nan 0.000 0.481 94 Y N 2.706 123.014 120.300 0.014 0.000 2.805 94 Y HA -0.150 4.400 4.550 0.000 0.000 0.337 94 Y C 1.217 177.071 175.900 -0.076 0.000 1.252 94 Y CA 0.188 58.246 58.100 -0.070 0.000 1.515 94 Y CB 0.186 38.619 38.460 -0.046 0.000 1.305 94 Y HN 0.135 nan 8.280 nan 0.000 0.600 95 N N 2.777 120.971 118.700 -0.845 0.000 2.713 95 N HA -0.256 4.484 4.740 0.000 0.000 0.251 95 N C -1.214 174.054 175.510 -0.404 0.000 1.117 95 N CA 1.005 53.585 53.050 -0.782 0.000 0.770 95 N CB -0.415 37.380 38.487 -1.154 0.000 1.137 95 N HN 0.649 nan 8.380 nan 0.000 0.566 96 R N 0.230 120.553 120.500 -0.295 0.000 2.472 96 R HA 0.395 4.735 4.340 0.000 0.000 0.294 96 R C -2.524 173.615 176.300 -0.270 0.000 1.243 96 R CA -1.167 54.800 56.100 -0.222 0.000 1.023 96 R CB 1.746 31.959 30.300 -0.146 0.000 1.157 96 R HN 0.094 nan 8.270 nan 0.000 0.530 97 P HA 0.065 nan 4.420 nan 0.000 0.274 97 P C -0.123 177.020 177.300 -0.262 0.000 1.256 97 P CA -0.881 62.065 63.100 -0.257 0.000 0.795 97 P CB 0.532 32.090 31.700 -0.236 0.000 1.038 98 L N 2.387 123.482 121.223 -0.214 0.000 2.678 98 L HA -0.112 4.228 4.340 0.000 0.000 0.285 98 L C 0.683 177.395 176.870 -0.263 0.000 1.233 98 L CA 0.976 55.675 54.840 -0.235 0.000 0.920 98 L CB -1.287 40.661 42.059 -0.185 0.000 1.176 98 L HN 0.398 nan 8.230 nan 0.000 0.495 99 L N 2.201 123.239 121.223 -0.308 0.000 4.982 99 L HA -0.293 4.047 4.340 0.000 0.000 0.402 99 L C 0.951 177.762 176.870 -0.098 0.000 0.863 99 L CA 0.715 55.391 54.840 -0.273 0.000 1.876 99 L CB -2.032 39.727 42.059 -0.500 0.000 1.554 99 L HN 0.875 nan 8.230 nan 0.000 0.603 100 A N 0.132 122.862 122.820 -0.151 0.000 2.280 100 A HA 0.527 4.847 4.320 0.000 0.000 0.268 100 A C 1.009 178.601 177.584 0.014 0.000 1.111 100 A CA 0.746 52.737 52.037 -0.076 0.000 0.814 100 A CB -0.039 18.745 19.000 -0.360 0.000 1.093 100 A HN 0.534 nan 8.150 nan 0.000 0.498 101 N N -0.316 118.417 118.700 0.055 0.000 2.714 101 N HA -0.168 4.572 4.740 0.000 0.000 0.252 101 N C -0.598 174.864 175.510 -0.081 0.000 1.014 101 N CA 1.022 53.996 53.050 -0.127 0.000 0.735 101 N CB -0.787 37.535 38.487 -0.275 0.000 0.924 101 N HN 0.672 nan 8.380 nan 0.000 0.540 102 D N 1.079 121.508 120.400 0.048 0.000 2.982 102 D HA 0.122 4.762 4.640 0.000 0.000 0.238 102 D C -0.110 176.115 176.300 -0.125 0.000 1.168 102 D CA -0.085 53.962 54.000 0.078 0.000 0.947 102 D CB -0.282 40.667 40.800 0.250 0.000 1.147 102 D HN 0.579 nan 8.370 nan 0.000 0.450 103 L N -1.948 119.098 121.223 -0.296 0.000 2.341 103 L HA 0.740 5.080 4.340 0.000 0.000 0.267 103 L C -0.754 176.023 176.870 -0.155 0.000 1.009 103 L CA -1.113 53.588 54.840 -0.232 0.000 0.819 103 L CB 2.309 44.179 42.059 -0.315 0.000 1.323 103 L HN -0.065 nan 8.230 nan 0.000 0.425 104 M N 3.228 122.833 119.600 0.009 0.000 2.371 104 M HA 0.503 4.983 4.480 0.000 0.000 0.287 104 M C -2.311 174.110 176.300 0.201 0.000 1.149 104 M CA -0.489 54.907 55.300 0.160 0.000 0.929 104 M CB 2.447 35.110 32.600 0.105 0.000 1.683 104 M HN 0.745 nan 8.290 nan 0.000 0.470 105 L N 5.486 126.880 121.223 0.285 0.000 2.275 105 L HA 0.533 4.873 4.340 0.000 0.000 0.288 105 L C -0.733 176.319 176.870 0.303 0.000 1.046 105 L CA -0.484 54.478 54.840 0.204 0.000 0.805 105 L CB 1.427 43.455 42.059 -0.052 0.000 1.193 105 L HN 0.669 nan 8.230 nan 0.000 0.426 106 I N 4.080 124.795 120.570 0.241 0.000 2.321 106 I HA 0.247 4.417 4.170 0.000 0.000 0.291 106 I C 0.082 176.283 176.117 0.141 0.000 0.998 106 I CA -0.554 60.813 61.300 0.112 0.000 1.227 106 I CB 1.515 39.388 38.000 -0.212 0.000 1.368 106 I HN 0.526 nan 8.210 nan 0.000 0.466 107 K N 7.436 127.759 120.400 -0.128 0.000 2.248 107 K HA 0.464 4.784 4.320 0.000 0.000 0.281 107 K C -0.732 175.624 176.600 -0.407 0.000 1.054 107 K CA -0.557 55.245 56.287 -0.809 0.000 0.903 107 K CB 0.744 32.512 32.500 -1.220 0.000 1.077 107 K HN 0.518 nan 8.250 nan 0.000 0.474 108 L N 4.121 125.124 121.223 -0.366 0.000 2.439 108 L HA 0.004 4.344 4.340 0.000 0.000 0.269 108 L C 1.215 177.973 176.870 -0.188 0.000 1.179 108 L CA -0.470 54.255 54.840 -0.191 0.000 0.828 108 L CB 0.526 42.508 42.059 -0.128 0.000 1.106 108 L HN 0.765 nan 8.230 nan 0.000 0.467 109 D N 0.977 121.312 120.400 -0.107 0.000 2.088 109 D HA -0.156 4.484 4.640 0.000 0.000 0.191 109 D C 0.705 176.950 176.300 -0.090 0.000 0.992 109 D CA 1.468 55.413 54.000 -0.091 0.000 0.831 109 D CB 0.195 40.963 40.800 -0.053 0.000 0.973 109 D HN 0.607 nan 8.370 nan 0.000 0.447 110 E N 0.769 120.929 120.200 -0.067 0.000 2.145 110 E HA 0.241 4.591 4.350 0.000 0.000 0.270 110 E C -0.672 175.900 176.600 -0.048 0.000 0.906 110 E CA -0.364 56.005 56.400 -0.052 0.000 0.761 110 E CB 1.317 30.998 29.700 -0.033 0.000 1.116 110 E HN -0.086 nan 8.360 nan 0.000 0.408 111 S N 3.414 119.088 115.700 -0.043 0.000 2.558 111 S HA 0.029 4.499 4.470 0.000 0.000 0.293 111 S C 0.331 174.930 174.600 -0.001 0.000 1.292 111 S CA -0.280 57.912 58.200 -0.013 0.000 1.063 111 S CB 0.120 63.327 63.200 0.013 0.000 0.831 111 S HN 0.448 nan 8.310 nan 0.000 0.499 112 V N 3.056 122.977 119.914 0.012 0.000 2.973 112 V HA 0.715 4.835 4.120 0.000 0.000 0.314 112 V C 0.212 176.310 176.094 0.007 0.000 1.066 112 V CA -0.851 61.454 62.300 0.010 0.000 1.021 112 V CB 1.462 33.296 31.823 0.018 0.000 1.076 112 V HN 0.810 nan 8.190 nan 0.000 0.462 113 S N 1.502 117.203 115.700 0.002 0.000 2.438 113 S HA 0.323 4.793 4.470 0.000 0.000 0.316 113 S C -0.138 174.461 174.600 -0.002 0.000 1.084 113 S CA -0.463 57.735 58.200 -0.004 0.000 1.107 113 S CB 0.322 63.518 63.200 -0.007 0.000 0.981 113 S HN 0.860 nan 8.310 nan 0.000 0.466 114 E N 2.802 123.000 120.200 -0.003 0.000 2.734 114 E HA -0.012 4.338 4.350 0.000 0.000 0.235 114 E C 0.737 177.333 176.600 -0.006 0.000 1.107 114 E CA -0.041 56.360 56.400 0.002 0.000 0.951 114 E CB 0.120 29.820 29.700 0.001 0.000 0.955 114 E HN 0.608 nan 8.360 nan 0.000 0.515 115 S N 2.268 117.962 115.700 -0.010 0.000 2.566 115 S HA 0.091 4.561 4.470 0.000 0.000 0.277 115 S C 0.994 175.574 174.600 -0.033 0.000 1.150 115 S CA -0.553 57.633 58.200 -0.023 0.000 1.032 115 S CB 1.180 64.363 63.200 -0.029 0.000 1.157 115 S HN 0.463 nan 8.310 nan 0.000 0.507 116 D N 0.381 120.749 120.400 -0.053 0.000 2.149 116 D HA -0.054 4.586 4.640 0.000 0.000 0.201 116 D C 1.660 177.908 176.300 -0.087 0.000 0.972 116 D CA 1.931 55.889 54.000 -0.069 0.000 0.835 116 D CB -0.267 40.479 40.800 -0.089 0.000 0.966 116 D HN 0.769 nan 8.370 nan 0.000 0.476 117 T N -1.953 112.539 114.554 -0.104 0.000 3.092 117 T HA 0.328 4.678 4.350 0.000 0.000 0.258 117 T C 0.864 175.556 174.700 -0.014 0.000 1.031 117 T CA -0.284 61.766 62.100 -0.083 0.000 0.925 117 T CB 0.221 68.968 68.868 -0.201 0.000 1.036 117 T HN -0.002 nan 8.240 nan 0.000 0.544 118 I N 1.533 122.090 120.570 -0.022 0.000 2.583 118 I HA 0.475 4.646 4.170 0.000 0.000 0.276 118 I C -0.472 175.653 176.117 0.013 0.000 1.089 118 I CA -0.742 60.559 61.300 0.001 0.000 1.103 118 I CB 1.501 39.510 38.000 0.016 0.000 1.209 118 I HN 0.066 nan 8.210 nan 0.000 0.484 119 R N 3.421 123.936 120.500 0.026 0.000 2.807 119 R HA 0.659 4.999 4.340 0.000 0.000 0.276 119 R C -0.308 176.096 176.300 0.173 0.000 0.979 119 R CA -0.398 55.748 56.100 0.077 0.000 0.928 119 R CB 2.274 32.619 30.300 0.074 0.000 1.191 119 R HN 0.619 nan 8.270 nan 0.000 0.471 120 S N 2.997 118.794 115.700 0.162 0.000 2.672 120 S HA 0.499 4.969 4.470 0.000 0.000 0.276 120 S C 0.009 174.741 174.600 0.220 0.000 1.207 120 S CA -0.778 57.543 58.200 0.203 0.000 1.002 120 S CB 1.059 64.335 63.200 0.126 0.000 0.998 120 S HN 0.588 nan 8.310 nan 0.000 0.542 121 I N 1.023 121.687 120.570 0.156 0.000 2.892 121 I HA 0.569 4.739 4.170 0.000 0.000 0.306 121 I C -0.540 175.522 176.117 -0.092 0.000 1.078 121 I CA -0.660 60.603 61.300 -0.062 0.000 1.032 121 I CB 2.266 39.987 38.000 -0.465 0.000 1.229 121 I HN 0.958 nan 8.210 nan 0.000 0.435 122 S N 6.018 121.622 115.700 -0.160 0.000 2.617 122 S HA 0.609 5.079 4.470 0.000 0.000 0.283 122 S C -0.410 174.188 174.600 -0.003 0.000 1.189 122 S CA -0.776 57.384 58.200 -0.066 0.000 1.036 122 S CB 1.435 64.600 63.200 -0.058 0.000 1.014 122 S HN 0.471 nan 8.310 nan 0.000 0.522 123 I N 2.022 122.636 120.570 0.073 0.000 2.395 123 I HA 0.356 4.526 4.170 0.000 0.000 0.289 123 I C 0.869 177.083 176.117 0.162 0.000 1.023 123 I CA -0.561 60.796 61.300 0.096 0.000 1.350 123 I CB 0.909 38.959 38.000 0.084 0.000 1.409 123 I HN 0.880 nan 8.210 nan 0.000 0.507 124 A N 5.428 128.328 122.820 0.133 0.000 2.567 124 A HA 0.271 4.591 4.320 0.000 0.000 0.240 124 A C 0.573 178.112 177.584 -0.074 0.000 1.053 124 A CA 0.036 52.052 52.037 -0.034 0.000 0.755 124 A CB -0.032 18.897 19.000 -0.118 0.000 0.978 124 A HN 0.820 nan 8.150 nan 0.000 0.507 128 c N 1.849 120.341 118.600 -0.181 0.000 2.500 128 c HA 0.471 5.041 4.570 0.000 0.000 0.367 128 c C -1.953 171.978 174.090 -0.265 0.000 1.283 128 c CA -0.715 55.483 56.329 -0.218 0.000 2.456 128 c CB -0.262 42.145 42.510 -0.172 0.000 2.457 128 c HN 0.562 nan 8.230 nan 0.000 0.632 129 P HA 0.174 nan 4.420 nan 0.000 0.266 129 P C -0.102 177.066 177.300 -0.220 0.000 1.195 129 P CA 0.451 63.303 63.100 -0.413 0.000 0.768 129 P CB 0.413 31.650 31.700 -0.772 0.000 0.838 133 G N 1.246 110.048 108.800 0.003 0.000 2.299 133 G HA2 -0.257 3.703 3.960 0.000 0.000 0.237 133 G HA3 -0.257 3.703 3.960 0.000 0.000 0.237 133 G C 0.475 175.373 174.900 -0.003 0.000 1.027 133 G CA 0.424 45.524 45.100 0.001 0.000 0.619 133 G HN 1.327 nan 8.290 nan 0.000 0.513 134 N N 1.324 120.016 118.700 -0.014 0.000 2.412 134 N HA 0.285 5.025 4.740 0.000 0.000 0.254 134 N C 0.071 175.574 175.510 -0.012 0.000 1.232 134 N CA 1.192 54.230 53.050 -0.020 0.000 0.880 134 N CB 0.921 39.384 38.487 -0.041 0.000 1.076 134 N HN 0.411 nan 8.380 nan 0.000 0.458 135 S N 2.673 118.367 115.700 -0.009 0.000 2.480 135 S HA 0.518 4.988 4.470 0.000 0.000 0.286 135 S C -0.030 174.565 174.600 -0.008 0.000 1.180 135 S CA -0.610 57.588 58.200 -0.004 0.000 1.075 135 S CB 0.158 63.359 63.200 0.002 0.000 0.996 135 S HN 0.567 nan 8.310 nan 0.000 0.487 136 c N 3.589 122.181 118.600 -0.014 0.000 3.292 136 c HA 0.841 5.411 4.570 0.000 0.000 0.369 136 c C -0.451 173.632 174.090 -0.012 0.000 2.360 136 c CA -0.876 55.443 56.329 -0.018 0.000 1.526 136 c CB 0.615 43.102 42.510 -0.039 0.000 2.784 136 c HN 0.906 nan 8.230 nan 0.000 0.490 137 L N 0.788 122.004 121.223 -0.010 0.000 2.434 137 L HA 0.932 5.272 4.340 0.000 0.000 0.260 137 L C -1.076 175.800 176.870 0.010 0.000 0.983 137 L CA -0.231 54.616 54.840 0.010 0.000 0.820 137 L CB 1.914 43.998 42.059 0.041 0.000 1.361 137 L HN 0.705 nan 8.230 nan 0.000 0.410 138 V N 2.295 122.223 119.914 0.024 0.000 2.971 138 V HA 0.967 5.087 4.120 0.000 0.000 0.309 138 V C -1.167 174.950 176.094 0.038 0.000 1.130 138 V CA 0.564 62.893 62.300 0.048 0.000 0.964 138 V CB 2.334 34.207 31.823 0.084 0.000 1.029 138 V HN 1.128 nan 8.190 nan 0.000 0.427 139 S N 3.394 119.111 115.700 0.029 0.000 2.569 139 S HA 1.062 5.532 4.470 0.000 0.000 0.280 139 S C -0.223 174.306 174.600 -0.119 0.000 1.111 139 S CA -0.180 57.978 58.200 -0.069 0.000 0.887 139 S CB 1.659 64.800 63.200 -0.099 0.000 1.095 139 S HN 2.379 nan 8.310 nan 0.000 0.476 140 G N -0.166 108.478 108.800 -0.260 0.000 2.328 140 G HA2 0.399 4.359 3.960 0.000 0.000 0.295 140 G HA3 0.399 4.359 3.960 0.000 0.000 0.295 140 G C -1.289 173.443 174.900 -0.279 0.000 1.413 140 G CA -0.801 44.150 45.100 -0.249 0.000 0.817 140 G HN 0.650 nan 8.290 nan 0.000 0.546 141 W N 1.130 122.415 121.300 -0.025 0.000 3.223 141 W HA 0.370 5.030 4.660 0.000 0.000 0.389 141 W C 1.137 177.648 176.519 -0.012 0.000 1.118 141 W CA -0.131 57.193 57.345 -0.036 0.000 1.902 141 W CB 0.814 30.241 29.460 -0.054 0.000 1.094 141 W HN 0.803 nan 8.180 nan 0.000 0.666 142 G N 0.980 109.880 108.800 0.168 0.000 2.684 142 G HA2 0.267 4.227 3.960 0.000 0.000 0.255 142 G HA3 0.267 4.227 3.960 0.000 0.000 0.255 142 G C -0.261 174.696 174.900 0.095 0.000 1.219 142 G CA -0.600 44.575 45.100 0.125 0.000 0.901 142 G HN -0.113 nan 8.290 nan 0.000 0.548 143 L N -0.635 120.637 121.223 0.082 0.000 2.529 143 L HA 0.067 4.407 4.340 0.000 0.000 0.287 143 L C 0.861 177.762 176.870 0.051 0.000 1.241 143 L CA 0.679 55.557 54.840 0.064 0.000 0.857 143 L CB 0.146 42.240 42.059 0.059 0.000 1.113 143 L HN 0.265 nan 8.230 nan 0.000 0.504 144 L N 1.743 122.992 121.223 0.043 0.000 2.416 144 L HA 0.427 4.767 4.340 0.000 0.000 0.263 144 L C 1.526 178.414 176.870 0.031 0.000 1.065 144 L CA -0.456 54.403 54.840 0.033 0.000 0.798 144 L CB 0.681 42.757 42.059 0.029 0.000 1.267 144 L HN 0.776 nan 8.230 nan 0.000 0.467 145 A N 0.834 123.670 122.820 0.026 0.000 2.032 145 A HA -0.217 4.103 4.320 0.000 0.000 0.221 145 A C 1.486 179.084 177.584 0.024 0.000 1.165 145 A CA 2.191 54.243 52.037 0.025 0.000 0.645 145 A CB -1.038 17.974 19.000 0.021 0.000 0.807 145 A HN 0.933 nan 8.150 nan 0.000 0.453 146 N N -0.841 117.874 118.700 0.024 0.000 2.383 146 N HA 0.369 5.109 4.740 0.000 0.000 0.192 146 N C 0.875 176.400 175.510 0.025 0.000 1.141 146 N CA 0.822 53.885 53.050 0.023 0.000 0.851 146 N CB -0.464 38.035 38.487 0.021 0.000 0.976 146 N HN 0.839 nan 8.380 nan 0.000 0.465 151 M N 3.981 123.610 119.600 0.049 0.000 2.211 151 M HA 0.338 4.818 4.480 0.000 0.000 0.356 151 M C -1.736 174.603 176.300 0.065 0.000 1.216 151 M CA -1.936 53.403 55.300 0.065 0.000 1.134 151 M CB 0.383 33.022 32.600 0.064 0.000 1.564 151 M HN 0.273 nan 8.290 nan 0.000 0.463 152 P HA 0.268 nan 4.420 nan 0.000 0.276 152 P C 0.287 177.647 177.300 0.100 0.000 1.252 152 P CA -0.153 62.992 63.100 0.075 0.000 0.802 152 P CB 0.483 32.217 31.700 0.057 0.000 1.035 153 T N -2.470 112.123 114.554 0.066 0.000 3.044 153 T HA 0.161 4.511 4.350 0.000 0.000 0.255 153 T C 1.027 175.772 174.700 0.076 0.000 1.073 153 T CA 0.377 62.514 62.100 0.061 0.000 1.125 153 T CB -0.499 68.391 68.868 0.036 0.000 0.908 153 T HN 0.412 nan 8.240 nan 0.000 0.480 154 V N -1.089 118.834 119.914 0.015 0.000 3.126 154 V HA 0.759 4.879 4.120 0.000 0.000 0.314 154 V C -0.284 175.634 176.094 -0.295 0.000 1.138 154 V CA -1.969 60.226 62.300 -0.175 0.000 1.034 154 V CB 1.411 32.971 31.823 -0.438 0.000 1.075 154 V HN 0.166 nan 8.190 nan 0.000 0.442 155 L N 2.615 123.445 121.223 -0.654 0.000 2.540 155 L HA 0.302 4.642 4.340 0.000 0.000 0.276 155 L C 0.218 176.768 176.870 -0.534 0.000 1.212 155 L CA 0.950 55.170 54.840 -1.032 0.000 0.893 155 L CB -0.076 41.376 42.059 -1.011 0.000 1.138 155 L HN 0.816 nan 8.230 nan 0.000 0.491 156 Q N 3.997 123.529 119.800 -0.448 0.000 2.222 156 Q HA 0.391 4.731 4.340 0.000 0.000 0.252 156 Q C -0.967 174.929 176.000 -0.173 0.000 0.926 156 Q CA -0.255 55.416 55.803 -0.219 0.000 0.899 156 Q CB 1.754 30.410 28.738 -0.136 0.000 1.250 156 Q HN 0.724 nan 8.270 nan 0.000 0.441 157 c N 1.412 119.957 118.600 -0.091 0.000 2.408 157 c HA 0.830 5.400 4.570 0.000 0.000 0.321 157 c C -0.242 173.837 174.090 -0.017 0.000 1.245 157 c CA -0.603 55.697 56.329 -0.048 0.000 1.523 157 c CB 1.468 43.958 42.510 -0.033 0.000 2.178 157 c HN 0.624 nan 8.230 nan 0.000 0.488 158 V N 4.106 124.020 119.914 0.000 0.000 3.178 158 V HA 0.556 4.676 4.120 0.000 0.000 0.302 158 V C -1.429 174.676 176.094 0.017 0.000 1.262 158 V CA -0.480 61.827 62.300 0.012 0.000 1.030 158 V CB 2.743 34.577 31.823 0.019 0.000 1.074 158 V HN 0.969 nan 8.190 nan 0.000 0.438 159 N N 1.599 120.310 118.700 0.017 0.000 2.399 159 N HA 0.807 5.547 4.740 0.000 0.000 0.295 159 N C -1.104 174.417 175.510 0.018 0.000 1.048 159 N CA -0.336 52.723 53.050 0.015 0.000 0.886 159 N CB 2.079 40.574 38.487 0.013 0.000 1.185 159 N HN 0.724 nan 8.380 nan 0.000 0.487 160 V N -1.453 118.467 119.914 0.010 0.000 3.049 160 V HA 0.745 4.865 4.120 0.000 0.000 0.309 160 V C -0.458 175.642 176.094 0.010 0.000 1.148 160 V CA -0.827 61.484 62.300 0.020 0.000 0.990 160 V CB 1.847 33.691 31.823 0.035 0.000 1.039 160 V HN 0.541 nan 8.190 nan 0.000 0.430 161 S N 1.296 117.011 115.700 0.025 0.000 2.638 161 S HA 0.720 5.190 4.470 0.000 0.000 0.298 161 S C -0.130 174.497 174.600 0.046 0.000 1.111 161 S CA -0.654 57.560 58.200 0.023 0.000 1.027 161 S CB 1.802 65.014 63.200 0.020 0.000 1.064 161 S HN 0.852 nan 8.310 nan 0.000 0.525 162 V N 2.523 122.466 119.914 0.049 0.000 2.673 162 V HA 0.119 4.239 4.120 0.000 0.000 0.303 162 V C 0.198 176.343 176.094 0.085 0.000 1.046 162 V CA -0.101 62.258 62.300 0.098 0.000 1.126 162 V CB 0.573 32.430 31.823 0.057 0.000 0.934 162 V HN 0.632 nan 8.190 nan 0.000 0.487 163 V N 4.337 124.321 119.914 0.117 0.000 2.716 163 V HA 0.387 4.507 4.120 0.000 0.000 0.304 163 V C 0.523 176.658 176.094 0.068 0.000 1.053 163 V CA -0.474 61.875 62.300 0.081 0.000 0.984 163 V CB 2.077 33.953 31.823 0.090 0.000 1.021 163 V HN 1.073 nan 8.190 nan 0.000 0.467 164 S N 1.597 117.317 115.700 0.033 0.000 2.579 164 S HA 0.075 4.545 4.470 0.000 0.000 0.275 164 S C 1.031 175.628 174.600 -0.005 0.000 1.345 164 S CA 0.196 58.404 58.200 0.012 0.000 1.031 164 S CB 0.663 63.860 63.200 -0.005 0.000 0.892 164 S HN 0.861 nan 8.310 nan 0.000 0.529 165 E N 0.912 121.100 120.200 -0.020 0.000 2.085 165 E HA -0.265 4.085 4.350 0.000 0.000 0.194 165 E C 1.899 178.404 176.600 -0.157 0.000 0.994 165 E CA 1.600 57.954 56.400 -0.077 0.000 0.801 165 E CB -0.178 29.495 29.700 -0.044 0.000 0.743 165 E HN 0.910 nan 8.360 nan 0.000 0.453 166 E N -0.114 120.029 120.200 -0.095 0.000 2.023 166 E HA -0.198 4.152 4.350 0.000 0.000 0.196 166 E C 2.147 178.692 176.600 -0.092 0.000 1.003 166 E CA 1.717 58.061 56.400 -0.093 0.000 0.809 166 E CB -0.030 29.639 29.700 -0.051 0.000 0.755 166 E HN 0.162 nan 8.360 nan 0.000 0.449 167 V N 1.052 120.935 119.914 -0.052 0.000 2.282 167 V HA -0.359 3.761 4.120 0.000 0.000 0.249 167 V C 2.682 178.757 176.094 -0.031 0.000 1.057 167 V CA 1.799 64.081 62.300 -0.030 0.000 1.032 167 V CB -0.661 31.160 31.823 -0.003 0.000 0.645 167 V HN 0.632 nan 8.190 nan 0.000 0.447 168 c N 0.884 119.453 118.600 -0.051 0.000 2.388 168 c HA -0.206 4.364 4.570 0.000 0.000 0.277 168 c C 3.400 177.403 174.090 -0.145 0.000 1.210 168 c CA 2.017 58.325 56.329 -0.035 0.000 1.743 168 c CB -1.085 41.381 42.510 -0.074 0.000 2.047 168 c HN 0.789 nan 8.230 nan 0.000 0.458 169 S N 0.106 115.496 115.700 -0.515 0.000 2.399 169 S HA -0.159 4.311 4.470 0.000 0.000 0.231 169 S C 1.727 176.267 174.600 -0.101 0.000 1.022 169 S CA 1.570 59.430 58.200 -0.566 0.000 0.983 169 S CB -0.526 62.231 63.200 -0.737 0.000 0.803 169 S HN 0.771 nan 8.310 nan 0.000 0.480 170 K N 0.878 121.234 120.400 -0.072 0.000 2.076 170 K HA 0.254 4.574 4.320 0.000 0.000 0.204 170 K C 2.086 178.687 176.600 0.001 0.000 1.051 170 K CA 0.842 57.119 56.287 -0.017 0.000 0.949 170 K CB -0.387 32.096 32.500 -0.027 0.000 0.726 170 K HN 0.279 nan 8.250 nan 0.000 0.443 171 L N -0.102 121.120 121.223 -0.002 0.000 2.265 171 L HA -0.174 4.166 4.340 0.000 0.000 0.215 171 L C 1.105 177.892 176.870 -0.138 0.000 1.117 171 L CA 1.309 56.107 54.840 -0.070 0.000 0.782 171 L CB 0.050 42.069 42.059 -0.067 0.000 0.914 171 L HN 0.249 nan 8.230 nan 0.000 0.441 172 Y N -2.056 118.288 120.300 0.075 0.000 2.588 172 Y HA 0.143 4.693 4.550 -0.000 0.000 0.247 172 Y C 0.623 176.623 175.900 0.168 0.000 1.157 172 Y CA -1.147 57.041 58.100 0.147 0.000 1.215 172 Y CB 0.335 38.929 38.460 0.224 0.000 1.245 172 Y HN 0.000 nan 8.280 nan 0.000 0.534 173 D N 2.474 123.013 120.400 0.231 0.000 2.506 173 D HA -0.035 4.605 4.640 0.000 0.000 0.234 173 D C -1.669 174.712 176.300 0.135 0.000 1.143 173 D CA -0.519 53.591 54.000 0.182 0.000 0.871 173 D CB 1.407 42.270 40.800 0.105 0.000 1.190 173 D HN 0.142 nan 8.370 nan 0.000 0.459 174 P HA 0.141 nan 4.420 nan 0.000 0.266 174 P C 1.344 178.728 177.300 0.140 0.000 1.381 174 P CA -0.045 63.130 63.100 0.125 0.000 0.940 174 P CB 0.332 32.075 31.700 0.072 0.000 1.435 175 L N -1.114 120.212 121.223 0.172 0.000 2.478 175 L HA 0.024 4.364 4.340 0.000 0.000 0.223 175 L C 1.181 178.182 176.870 0.218 0.000 1.140 175 L CA 0.119 55.051 54.840 0.153 0.000 0.842 175 L CB -0.539 41.615 42.059 0.158 0.000 0.953 175 L HN 0.032 nan 8.230 nan 0.000 0.452 176 Y N 0.524 120.943 120.300 0.199 0.000 2.425 176 Y HA 0.193 4.743 4.550 -0.000 0.000 0.331 176 Y C 0.038 176.063 175.900 0.209 0.000 1.157 176 Y CA -0.293 57.925 58.100 0.197 0.000 1.372 176 Y CB 0.352 38.918 38.460 0.178 0.000 1.253 176 Y HN 0.041 nan 8.280 nan 0.000 0.536 177 H N 5.750 124.256 119.070 -0.941 0.000 2.946 177 H HA 0.404 4.960 4.556 -0.000 0.000 0.365 177 H C -2.432 172.397 175.328 -0.832 0.000 1.197 177 H CA -2.555 53.089 56.048 -0.673 0.000 1.131 177 H CB 2.533 32.132 29.762 -0.272 0.000 1.849 177 H HN 0.368 nan 8.280 nan 0.000 0.555 178 P HA -0.065 nan 4.420 nan 0.000 0.231 178 P C 0.197 177.275 177.300 -0.370 0.000 1.158 178 P CA 1.464 64.216 63.100 -0.581 0.000 0.763 178 P CB 0.196 31.581 31.700 -0.525 0.000 0.805 179 S N -1.739 113.801 115.700 -0.265 0.000 2.679 179 S HA 0.291 4.761 4.470 0.000 0.000 0.233 179 S C 0.539 175.252 174.600 0.189 0.000 0.951 179 S CA -0.345 57.925 58.200 0.117 0.000 0.973 179 S CB -1.087 62.406 63.200 0.489 0.000 0.778 179 S HN 0.073 nan 8.310 nan 0.000 0.477 180 M N -0.445 119.194 119.600 0.064 0.000 2.683 180 M HA 0.854 5.334 4.480 0.000 0.000 0.274 180 M C -1.527 174.923 176.300 0.251 0.000 1.272 180 M CA -1.256 54.106 55.300 0.103 0.000 0.833 180 M CB 1.593 34.178 32.600 -0.025 0.000 1.708 180 M HN 0.139 nan 8.290 nan 0.000 0.463 181 F N -1.376 118.640 119.950 0.109 0.000 2.678 181 F HA 0.825 5.352 4.527 -0.000 0.000 0.308 181 F C -1.692 174.184 175.800 0.127 0.000 1.118 181 F CA -1.083 57.008 58.000 0.151 0.000 0.959 181 F CB 0.830 39.897 39.000 0.112 0.000 1.305 181 F HN 0.780 nan 8.300 nan 0.000 0.443 182 c N 2.283 120.944 118.600 0.102 0.000 2.382 182 c HA 0.977 5.547 4.570 0.000 0.000 0.363 182 c C 0.278 174.456 174.090 0.148 0.000 1.213 182 c CA 0.070 56.420 56.329 0.034 0.000 2.363 182 c CB 0.596 43.157 42.510 0.085 0.000 2.397 182 c HN 1.121 nan 8.230 nan 0.000 0.573 183 A N 1.453 124.375 122.820 0.169 0.000 2.547 183 A HA 0.847 5.167 4.320 0.000 0.000 0.297 183 A C -0.061 177.614 177.584 0.151 0.000 1.056 183 A CA 0.490 52.613 52.037 0.145 0.000 0.688 183 A CB 0.759 19.761 19.000 0.003 0.000 1.282 183 A HN 2.523 nan 8.150 nan 0.000 0.400 184 G N 0.805 109.664 108.800 0.097 0.000 2.499 184 G HA2 0.488 4.448 3.960 0.000 0.000 0.232 184 G HA3 0.488 4.448 3.960 0.000 0.000 0.232 184 G C 1.348 176.294 174.900 0.078 0.000 1.251 184 G CA 1.216 46.367 45.100 0.086 0.000 0.917 184 G HN 2.993 nan 8.290 nan 0.000 0.580 185 G N -0.377 108.466 108.800 0.072 0.000 2.370 185 G HA2 0.295 4.255 3.960 0.000 0.000 0.268 185 G HA3 0.295 4.255 3.960 0.000 0.000 0.268 185 G C 0.862 175.788 174.900 0.043 0.000 1.122 185 G CA 1.349 46.485 45.100 0.060 0.000 0.963 185 G HN 2.898 nan 8.290 nan 0.000 0.500 186 D N -1.514 118.897 120.400 0.019 0.000 3.015 186 D HA -0.365 4.275 4.640 0.000 0.000 0.211 186 D C 0.907 177.219 176.300 0.022 0.000 1.178 186 D CA 2.201 56.212 54.000 0.019 0.000 0.905 186 D CB -1.468 39.343 40.800 0.019 0.000 1.057 186 D HN 1.594 nan 8.370 nan 0.000 0.375 187 Q N -1.449 118.365 119.800 0.025 0.000 2.457 187 Q HA -0.254 4.086 4.340 0.000 0.000 0.283 187 Q C -0.783 175.236 176.000 0.031 0.000 1.234 187 Q CA 1.459 57.279 55.803 0.027 0.000 0.877 187 Q CB -1.106 27.646 28.738 0.023 0.000 1.250 187 Q HN 0.597 nan 8.270 nan 0.000 0.481 188 K N 0.977 121.398 120.400 0.035 0.000 2.211 188 K HA 0.472 4.792 4.320 0.000 0.000 0.275 188 K C -0.400 176.232 176.600 0.053 0.000 1.024 188 K CA -0.410 55.900 56.287 0.038 0.000 0.887 188 K CB 1.301 33.821 32.500 0.034 0.000 1.084 188 K HN 0.125 nan 8.250 nan 0.000 0.463 189 D N 0.362 120.796 120.400 0.058 0.000 2.725 189 D HA 0.161 4.801 4.640 0.000 0.000 0.292 189 D C -0.935 175.411 176.300 0.077 0.000 1.288 189 D CA -0.416 53.631 54.000 0.079 0.000 0.784 189 D CB 1.148 41.986 40.800 0.064 0.000 1.308 189 D HN 0.337 nan 8.370 nan 0.000 0.429 190 S N -0.444 115.309 115.700 0.088 0.000 2.671 190 S HA 0.749 5.219 4.470 0.000 0.000 0.272 190 S C -0.266 174.357 174.600 0.039 0.000 1.174 190 S CA -0.589 57.651 58.200 0.068 0.000 1.004 190 S CB 1.296 64.533 63.200 0.062 0.000 1.077 190 S HN 0.697 nan 8.310 nan 0.000 0.553 191 C N -0.128 119.198 119.300 0.044 0.000 3.284 191 C HA 0.438 4.898 4.460 0.000 0.000 0.348 191 C C -1.320 173.711 174.990 0.069 0.000 1.448 191 C CA -0.989 58.059 59.018 0.050 0.000 1.223 191 C CB 0.548 28.319 27.740 0.052 0.000 1.588 191 C HN 0.986 nan 8.230 nan 0.000 0.451 192 N N 0.983 119.729 118.700 0.077 0.000 2.294 192 N HA 0.376 5.116 4.740 0.000 0.000 0.263 192 N C 0.900 176.476 175.510 0.110 0.000 1.281 192 N CA 2.125 55.234 53.050 0.099 0.000 0.846 192 N CB 0.160 38.700 38.487 0.089 0.000 1.061 192 N HN 1.343 nan 8.380 nan 0.000 0.478 193 G N 1.346 110.227 108.800 0.135 0.000 2.195 193 G HA2 -0.229 3.731 3.960 0.000 0.000 0.224 193 G HA3 -0.229 3.731 3.960 0.000 0.000 0.224 193 G C 0.304 175.283 174.900 0.132 0.000 0.990 193 G CA 0.020 45.203 45.100 0.138 0.000 0.639 193 G HN 0.589 nan 8.290 nan 0.000 0.514 194 D N 0.835 121.305 120.400 0.116 0.000 2.369 194 D HA 0.255 4.895 4.640 0.000 0.000 0.211 194 D C 1.132 177.488 176.300 0.093 0.000 1.077 194 D CA 0.373 54.435 54.000 0.103 0.000 0.842 194 D CB 0.424 41.274 40.800 0.083 0.000 0.947 194 D HN 0.302 nan 8.370 nan 0.000 0.509 195 S N -0.267 115.496 115.700 0.105 0.000 2.558 195 S HA 0.285 4.755 4.470 0.000 0.000 0.293 195 S C 1.592 176.194 174.600 0.004 0.000 1.292 195 S CA 0.885 59.136 58.200 0.086 0.000 1.063 195 S CB 0.833 64.126 63.200 0.156 0.000 0.831 195 S HN 0.487 nan 8.310 nan 0.000 0.499 196 G N 2.299 111.094 108.800 -0.008 0.000 2.212 196 G HA2 -0.220 3.740 3.960 0.000 0.000 0.266 196 G HA3 -0.220 3.740 3.960 0.000 0.000 0.266 196 G C 0.476 175.410 174.900 0.057 0.000 0.978 196 G CA 0.071 45.166 45.100 -0.009 0.000 0.632 196 G HN 1.143 nan 8.290 nan 0.000 0.537 197 G N 0.745 109.597 108.800 0.087 0.000 2.636 197 G HA2 0.521 4.481 3.960 0.000 0.000 0.246 197 G HA3 0.521 4.481 3.960 0.000 0.000 0.246 197 G C -1.648 173.340 174.900 0.147 0.000 1.216 197 G CA -0.040 45.130 45.100 0.117 0.000 0.854 197 G HN 0.385 nan 8.290 nan 0.000 0.572 198 P HA 0.299 nan 4.420 nan 0.000 0.282 198 P C -1.063 176.300 177.300 0.105 0.000 1.249 198 P CA -0.540 62.639 63.100 0.131 0.000 0.806 198 P CB 1.963 33.759 31.700 0.161 0.000 0.984 199 L N 4.298 125.554 121.223 0.055 0.000 2.377 199 L HA 0.386 4.726 4.340 0.000 0.000 0.270 199 L C -0.796 176.054 176.870 -0.034 0.000 0.991 199 L CA -0.727 54.093 54.840 -0.034 0.000 0.851 199 L CB 0.569 42.521 42.059 -0.179 0.000 1.218 199 L HN 0.146 nan 8.230 nan 0.000 0.420 200 I N 3.681 124.226 120.570 -0.042 0.000 2.396 200 I HA 0.337 4.507 4.170 0.000 0.000 0.292 200 I C -0.345 175.750 176.117 -0.036 0.000 0.999 200 I CA -0.465 60.791 61.300 -0.074 0.000 1.310 200 I CB 1.050 38.992 38.000 -0.098 0.000 1.404 200 I HN 0.566 nan 8.210 nan 0.000 0.496 201 c N 4.510 123.097 118.600 -0.020 0.000 2.356 201 c HA 0.336 4.906 4.570 0.000 0.000 0.324 201 c C 0.574 174.698 174.090 0.057 0.000 1.167 201 c CA -0.871 55.454 56.329 -0.006 0.000 1.420 201 c CB -0.822 41.655 42.510 -0.056 0.000 2.036 201 c HN 0.975 nan 8.230 nan 0.000 0.435 202 N N 2.629 121.358 118.700 0.048 0.000 2.738 202 N HA -0.121 4.619 4.740 0.000 0.000 0.249 202 N C 0.504 176.112 175.510 0.163 0.000 1.047 202 N CA 0.905 54.010 53.050 0.091 0.000 0.707 202 N CB -0.865 37.674 38.487 0.086 0.000 0.937 202 N HN 1.463 nan 8.380 nan 0.000 0.545 209 L N 2.582 123.772 121.223 -0.055 0.000 2.407 209 L HA 0.317 4.657 4.340 0.000 0.000 0.282 209 L C 0.748 177.623 176.870 0.009 0.000 1.110 209 L CA 0.505 55.289 54.840 -0.093 0.000 0.863 209 L CB 0.898 42.898 42.059 -0.098 0.000 1.207 209 L HN 0.804 nan 8.230 nan 0.000 0.454 210 Q N 3.465 123.269 119.800 0.008 0.000 2.259 210 Q HA 0.398 4.738 4.340 0.000 0.000 0.201 210 Q C 0.504 176.588 176.000 0.140 0.000 0.938 210 Q CA 0.889 56.691 55.803 -0.002 0.000 0.872 210 Q CB 0.514 29.203 28.738 -0.082 0.000 0.971 210 Q HN 0.829 nan 8.270 nan 0.000 0.494 211 G N -1.276 107.662 108.800 0.230 0.000 2.663 211 G HA2 0.562 4.522 3.960 0.000 0.000 0.299 211 G HA3 0.562 4.522 3.960 0.000 0.000 0.299 211 G C -1.915 173.145 174.900 0.266 0.000 1.372 211 G CA -0.815 44.506 45.100 0.369 0.000 0.781 211 G HN 0.074 nan 8.290 nan 0.000 0.491 212 L N 0.226 121.621 121.223 0.287 0.000 2.362 212 L HA 0.487 4.827 4.340 0.000 0.000 0.271 212 L C 0.082 177.097 176.870 0.242 0.000 1.002 212 L CA -1.198 53.778 54.840 0.227 0.000 0.818 212 L CB 2.384 44.523 42.059 0.133 0.000 1.298 212 L HN 0.287 nan 8.230 nan 0.000 0.420 213 V N 1.997 122.031 119.914 0.201 0.000 2.434 213 V HA -0.050 4.070 4.120 0.000 0.000 0.281 213 V C 0.833 176.909 176.094 -0.030 0.000 1.005 213 V CA 0.761 63.047 62.300 -0.024 0.000 1.089 213 V CB 0.648 32.499 31.823 0.047 0.000 0.978 213 V HN 0.970 nan 8.190 nan 0.000 0.474 214 S N 4.584 120.195 115.700 -0.147 0.000 2.783 214 S HA 0.482 4.952 4.470 0.000 0.000 0.205 214 S C 0.100 174.808 174.600 0.180 0.000 0.910 214 S CA 0.388 58.647 58.200 0.098 0.000 0.861 214 S CB 0.346 63.576 63.200 0.051 0.000 0.830 214 S HN 0.742 nan 8.310 nan 0.000 0.630 215 F N -1.538 118.304 119.950 -0.180 0.000 2.831 215 F HA 0.806 5.333 4.527 -0.000 0.000 0.318 215 F C -0.416 175.282 175.800 -0.170 0.000 1.174 215 F CA -0.327 57.583 58.000 -0.149 0.000 0.918 215 F CB 1.004 39.923 39.000 -0.135 0.000 1.364 215 F HN 0.455 nan 8.300 nan 0.000 0.475 216 G N 0.743 109.677 108.800 0.223 0.000 2.387 216 G HA2 0.401 4.361 3.960 0.000 0.000 0.294 216 G HA3 0.401 4.361 3.960 0.000 0.000 0.294 216 G C -2.208 172.852 174.900 0.266 0.000 1.509 216 G CA -1.330 43.861 45.100 0.152 0.000 0.806 216 G HN 0.763 nan 8.290 nan 0.000 0.546 217 K N -0.488 120.073 120.400 0.269 0.000 2.286 217 K HA 0.565 4.885 4.320 0.000 0.000 0.256 217 K C 0.331 176.988 176.600 0.096 0.000 0.999 217 K CA 0.468 56.849 56.287 0.158 0.000 0.908 217 K CB 1.031 33.582 32.500 0.086 0.000 0.981 217 K HN 0.805 nan 8.250 nan 0.000 0.500 218 A N 2.243 125.103 122.820 0.068 0.000 2.401 218 A HA 0.518 4.838 4.320 0.000 0.000 0.310 218 A C -2.053 175.551 177.584 0.035 0.000 1.075 218 A CA -1.408 50.658 52.037 0.050 0.000 0.746 218 A CB 0.671 19.699 19.000 0.046 0.000 1.277 218 A HN 0.622 nan 8.150 nan 0.000 0.425 219 P HA 0.117 nan 4.420 nan 0.000 0.323 219 P C 1.062 178.385 177.300 0.038 0.000 1.435 219 P CA 0.915 64.035 63.100 0.033 0.000 0.853 219 P CB -0.327 31.390 31.700 0.027 0.000 2.066 220 G N -0.406 108.417 108.800 0.038 0.000 2.453 220 G HA2 -0.275 3.685 3.960 0.000 0.000 0.313 220 G HA3 -0.275 3.685 3.960 0.000 0.000 0.313 220 G C 0.175 175.094 174.900 0.031 0.000 0.948 220 G CA 0.566 45.687 45.100 0.036 0.000 0.846 220 G HN 0.619 nan 8.290 nan 0.000 0.512 221 Q N -0.936 118.882 119.800 0.031 0.000 2.259 221 Q HA 0.477 4.817 4.340 0.000 0.000 0.249 221 Q C 0.545 176.558 176.000 0.023 0.000 0.914 221 Q CA -0.848 54.969 55.803 0.023 0.000 0.904 221 Q CB 2.030 30.779 28.738 0.019 0.000 1.213 221 Q HN 0.114 nan 8.270 nan 0.000 0.428 222 V N 2.006 121.930 119.914 0.017 0.000 2.585 222 V HA 0.118 4.238 4.120 0.000 0.000 0.296 222 V C 1.306 177.407 176.094 0.012 0.000 1.035 222 V CA 1.673 63.982 62.300 0.016 0.000 1.084 222 V CB 0.479 32.310 31.823 0.012 0.000 0.953 222 V HN 1.145 nan 8.190 nan 0.000 0.483 223 G N 3.872 112.682 108.800 0.017 0.000 2.162 223 G HA2 -0.198 3.762 3.960 0.000 0.000 0.260 223 G HA3 -0.198 3.762 3.960 0.000 0.000 0.260 223 G C -0.001 174.904 174.900 0.007 0.000 0.976 223 G CA 0.061 45.167 45.100 0.010 0.000 0.655 223 G HN 1.056 nan 8.290 nan 0.000 0.533 224 V N 1.951 121.878 119.914 0.021 0.000 2.327 224 V HA 0.433 4.553 4.120 0.000 0.000 0.272 224 V C -1.541 174.605 176.094 0.087 0.000 1.019 224 V CA -1.425 60.892 62.300 0.028 0.000 0.814 224 V CB 1.558 33.386 31.823 0.009 0.000 1.040 224 V HN 0.230 nan 8.190 nan 0.000 0.440 225 P HA 0.275 nan 4.420 nan 0.000 0.274 225 P C 0.346 177.724 177.300 0.130 0.000 1.246 225 P CA 0.242 63.423 63.100 0.135 0.000 0.795 225 P CB 1.243 33.028 31.700 0.141 0.000 1.006 226 G N -0.294 108.527 108.800 0.034 0.000 2.477 226 G HA2 0.487 4.447 3.960 0.000 0.000 0.304 226 G HA3 0.487 4.447 3.960 0.000 0.000 0.304 226 G C -0.739 173.902 174.900 -0.432 0.000 1.175 226 G CA -0.551 44.437 45.100 -0.187 0.000 0.907 226 G HN 0.341 nan 8.290 nan 0.000 0.509 227 V N 0.485 119.885 119.914 -0.858 0.000 2.532 227 V HA 0.528 4.648 4.120 0.000 0.000 0.295 227 V C -0.935 174.525 176.094 -1.055 0.000 1.041 227 V CA -0.506 61.178 62.300 -1.026 0.000 0.926 227 V CB 0.970 31.772 31.823 -1.701 0.000 0.992 227 V HN 0.620 nan 8.190 nan 0.000 0.457 228 Y N 0.212 120.100 120.300 -0.687 0.000 2.545 228 Y HA 0.462 5.012 4.550 -0.000 0.000 0.348 228 Y C 0.622 176.311 175.900 -0.353 0.000 1.002 228 Y CA -0.869 56.905 58.100 -0.543 0.000 1.039 228 Y CB 1.958 39.934 38.460 -0.806 0.000 1.271 228 Y HN 0.547 nan 8.280 nan 0.000 0.467 229 T N 1.576 116.180 114.554 0.084 0.000 2.870 229 T HA 0.000 4.350 4.350 0.000 0.000 0.300 229 T C 0.174 175.133 174.700 0.432 0.000 0.989 229 T CA -0.281 61.944 62.100 0.208 0.000 1.139 229 T CB -0.034 68.924 68.868 0.151 0.000 0.920 229 T HN 0.390 nan 8.240 nan 0.000 0.537 230 N N 3.311 122.309 118.700 0.496 0.000 2.968 230 N HA 0.133 4.873 4.740 0.000 0.000 0.271 230 N C 1.170 176.890 175.510 0.351 0.000 1.174 230 N CA -0.327 53.025 53.050 0.503 0.000 1.096 230 N CB -0.507 38.195 38.487 0.358 0.000 1.403 230 N HN 0.551 nan 8.380 nan 0.000 0.522 231 L N 0.516 121.950 121.223 0.353 0.000 2.189 231 L HA -0.260 4.080 4.340 0.000 0.000 0.214 231 L C 2.348 179.323 176.870 0.175 0.000 1.097 231 L CA 0.885 55.923 54.840 0.330 0.000 0.764 231 L CB -0.761 41.438 42.059 0.233 0.000 0.900 231 L HN 0.627 nan 8.230 nan 0.000 0.436 232 c N -1.489 117.130 118.600 0.031 0.000 2.430 232 c HA -0.034 4.536 4.570 0.000 0.000 0.288 232 c C 2.291 176.318 174.090 -0.104 0.000 1.448 232 c CA -0.127 56.173 56.329 -0.049 0.000 1.784 232 c CB -0.759 41.679 42.510 -0.121 0.000 1.776 232 c HN 0.341 nan 8.230 nan 0.000 0.547 233 K N 0.258 120.533 120.400 -0.208 0.000 2.393 233 K HA 0.186 4.506 4.320 0.000 0.000 0.193 233 K C 0.227 176.441 176.600 -0.642 0.000 1.026 233 K CA 0.592 56.581 56.287 -0.496 0.000 1.064 233 K CB -0.142 31.901 32.500 -0.762 0.000 0.833 233 K HN 0.656 nan 8.250 nan 0.000 0.521 234 F N 0.654 120.648 119.950 0.073 0.000 2.805 234 F HA 0.079 4.606 4.527 0.000 0.000 0.317 234 F C 1.781 177.702 175.800 0.202 0.000 1.146 234 F CA -0.278 57.816 58.000 0.158 0.000 1.265 234 F CB -0.164 38.932 39.000 0.160 0.000 0.992 234 F HN -0.109 nan 8.300 nan 0.000 0.511 235 T N -2.219 112.463 114.554 0.213 0.000 2.622 235 T HA -0.287 4.063 4.350 0.000 0.000 0.266 235 T C 1.853 176.644 174.700 0.152 0.000 1.047 235 T CA 1.835 64.027 62.100 0.153 0.000 1.159 235 T CB -0.455 68.456 68.868 0.072 0.000 0.863 235 T HN 0.425 nan 8.240 nan 0.000 0.422 236 E N -0.085 120.197 120.200 0.137 0.000 2.070 236 E HA -0.225 4.125 4.350 0.000 0.000 0.197 236 E C 1.945 178.647 176.600 0.169 0.000 1.004 236 E CA 1.592 58.064 56.400 0.120 0.000 0.805 236 E CB -0.437 29.329 29.700 0.109 0.000 0.744 236 E HN 0.733 nan 8.360 nan 0.000 0.451 237 W N 1.131 122.487 121.300 0.094 0.000 2.355 237 W HA -0.142 4.519 4.660 0.000 0.000 0.309 237 W C 1.929 178.453 176.519 0.009 0.000 1.206 237 W CA 1.894 59.286 57.345 0.078 0.000 1.284 237 W CB -0.325 29.259 29.460 0.206 0.000 1.145 237 W HN 0.068 nan 8.180 nan 0.000 0.502 238 I N 0.469 121.178 120.570 0.231 0.000 2.248 238 I HA -0.309 3.861 4.170 0.000 0.000 0.248 238 I C 2.241 178.176 176.117 -0.303 0.000 1.107 238 I CA 1.785 63.035 61.300 -0.083 0.000 1.373 238 I CB -0.661 37.399 38.000 0.099 0.000 1.055 238 I HN 0.044 nan 8.210 nan 0.000 0.418 239 E N 1.384 121.488 120.200 -0.160 0.000 2.008 239 E HA -0.215 4.135 4.350 0.000 0.000 0.191 239 E C 2.084 178.535 176.600 -0.248 0.000 0.986 239 E CA 1.277 57.572 56.400 -0.175 0.000 0.807 239 E CB -0.153 29.507 29.700 -0.068 0.000 0.766 239 E HN 0.181 nan 8.360 nan 0.000 0.450 240 K N -0.701 119.574 120.400 -0.209 0.000 2.293 240 K HA -0.167 4.153 4.320 0.000 0.000 0.204 240 K C 1.647 178.048 176.600 -0.331 0.000 1.045 240 K CA 1.749 57.910 56.287 -0.210 0.000 0.933 240 K CB -0.103 32.312 32.500 -0.142 0.000 0.736 240 K HN 0.125 nan 8.250 nan 0.000 0.463 241 T N -0.425 113.792 114.554 -0.561 0.000 2.837 241 T HA -0.035 4.315 4.350 0.000 0.000 0.248 241 T C 1.737 176.011 174.700 -0.711 0.000 1.033 241 T CA 0.955 62.639 62.100 -0.694 0.000 1.150 241 T CB -0.079 68.098 68.868 -1.152 0.000 0.865 241 T HN -0.043 nan 8.240 nan 0.000 0.425 242 V N 1.591 120.931 119.914 -0.957 0.000 2.324 242 V HA -0.202 3.918 4.120 0.000 0.000 0.250 242 V C 2.461 178.288 176.094 -0.445 0.000 1.060 242 V CA 1.825 63.379 62.300 -1.244 0.000 1.042 242 V CB -0.524 30.642 31.823 -1.095 0.000 0.650 242 V HN 0.344 nan 8.190 nan 0.000 0.450 243 Q N 0.061 119.691 119.800 -0.284 0.000 1.669 243 Q HA 0.250 4.590 4.340 0.000 0.000 0.410 243 Q C 1.274 177.250 176.000 -0.040 0.000 0.936 243 Q CA 1.248 56.995 55.803 -0.092 0.000 0.895 243 Q CB -0.812 27.880 28.738 -0.077 0.000 0.941 243 Q HN 0.581 nan 8.270 nan 0.000 0.409 244 A N 0.000 122.784 122.820 -0.060 0.000 2.254 244 A HA 0.000 4.320 4.320 0.000 0.000 0.244 244 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 244 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486