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_A 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 0.000 176.131 176.117 0.023 0.000 1.063 16 I CA 0.000 61.312 61.300 0.020 0.000 1.566 16 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 17 I N 4.483 125.072 120.570 0.031 0.000 2.336 17 I HA 0.327 4.497 4.170 0.000 0.000 0.292 17 I C 0.714 176.846 176.117 0.025 0.000 0.991 17 I CA -0.296 61.021 61.300 0.029 0.000 1.227 17 I CB 0.694 38.714 38.000 0.034 0.000 1.366 17 I HN 0.705 nan 8.210 nan 0.000 0.466 18 N N 3.162 121.874 118.700 0.020 0.000 2.738 18 N HA -0.151 4.589 4.740 0.000 0.000 0.249 18 N C 0.325 175.844 175.510 0.014 0.000 1.047 18 N CA 0.687 53.747 53.050 0.017 0.000 0.707 18 N CB -0.583 37.916 38.487 0.020 0.000 0.937 18 N HN 0.939 nan 8.380 nan 0.000 0.545 19 G N -0.487 108.318 108.800 0.008 0.000 3.107 19 G HA2 0.752 4.712 3.960 0.000 0.000 0.232 19 G HA3 0.752 4.712 3.960 0.000 0.000 0.232 19 G C -0.776 174.122 174.900 -0.004 0.000 1.339 19 G CA -0.367 44.733 45.100 0.001 0.000 1.033 19 G HN 0.175 nan 8.290 nan 0.000 0.567 20 E N -0.926 119.267 120.200 -0.012 0.000 2.449 20 E HA 0.258 4.608 4.350 0.000 0.000 0.278 20 E C -1.655 174.932 176.600 -0.021 0.000 0.992 20 E CA -0.871 55.523 56.400 -0.010 0.000 0.807 20 E CB 1.936 31.636 29.700 -0.000 0.000 1.350 20 E HN 0.307 nan 8.360 nan 0.000 0.462 21 D N 1.127 121.523 120.400 -0.008 0.000 2.531 21 D HA 0.007 4.647 4.640 0.000 0.000 0.239 21 D C -0.336 175.977 176.300 0.022 0.000 1.144 21 D CA 0.289 54.290 54.000 0.001 0.000 0.869 21 D CB 0.129 40.960 40.800 0.051 0.000 1.160 21 D HN 0.266 nan 8.370 nan 0.000 0.484 22 c N 1.819 120.425 118.600 0.011 0.000 2.705 22 c HA 0.117 4.687 4.570 0.000 0.000 0.382 22 c C 1.336 175.466 174.090 0.067 0.000 1.322 22 c CA -0.477 55.863 56.329 0.018 0.000 2.290 22 c CB 0.548 43.038 42.510 -0.034 0.000 2.650 22 c HN 0.580 nan 8.230 nan 0.000 0.695 23 S N 2.937 118.630 115.700 -0.011 0.000 2.481 23 S HA 0.140 4.610 4.470 0.000 0.000 0.282 23 S C -2.325 172.180 174.600 -0.158 0.000 1.243 23 S CA -0.835 57.326 58.200 -0.064 0.000 1.078 23 S CB -0.057 63.117 63.200 -0.045 0.000 0.916 23 S HN 0.503 nan 8.310 nan 0.000 0.495 24 P HA -0.082 nan 4.420 nan 0.000 0.255 24 P C -0.083 177.025 177.300 -0.320 0.000 1.151 24 P CA 0.939 63.587 63.100 -0.752 0.000 0.767 24 P CB -0.094 31.213 31.700 -0.655 0.000 0.736 25 H N 0.309 119.289 119.070 -0.149 0.000 2.992 25 H HA -0.140 4.416 4.556 0.000 0.000 0.266 25 H C 0.993 176.211 175.328 -0.184 0.000 1.200 25 H CA 1.051 57.017 56.048 -0.135 0.000 1.135 25 H CB -2.086 27.604 29.762 -0.120 0.000 1.282 25 H HN 0.547 nan 8.280 nan 0.000 0.351 26 S N -0.179 115.445 115.700 -0.128 0.000 2.522 26 S HA -0.024 4.446 4.470 0.000 0.000 0.227 26 S C 0.955 175.362 174.600 -0.322 0.000 0.986 26 S CA 0.437 58.549 58.200 -0.147 0.000 0.929 26 S CB 0.374 63.526 63.200 -0.080 0.000 0.769 26 S HN 0.341 nan 8.310 nan 0.000 0.529 27 Q N 1.115 120.619 119.800 -0.494 0.000 2.965 27 Q HA 0.291 4.631 4.340 0.000 0.000 0.288 27 Q C -2.379 172.930 176.000 -1.151 0.000 0.974 27 Q CA -1.725 53.430 55.803 -1.081 0.000 0.849 27 Q CB 1.101 29.518 28.738 -0.535 0.000 1.280 27 Q HN 0.327 nan 8.270 nan 0.000 0.441 28 P HA -0.125 nan 4.420 nan 0.000 0.228 28 P C 0.428 177.520 177.300 -0.347 0.000 1.151 28 P CA 0.945 63.749 63.100 -0.494 0.000 0.770 28 P CB -0.061 31.468 31.700 -0.285 0.000 0.786 29 W N -0.583 120.745 121.300 0.047 0.000 3.139 29 W HA 0.379 5.039 4.660 0.001 0.000 0.260 29 W C 0.672 177.229 176.519 0.062 0.000 1.312 29 W CA -0.699 56.676 57.345 0.050 0.000 1.606 29 W CB -1.593 27.889 29.460 0.036 0.000 1.118 29 W HN -0.137 nan 8.180 nan 0.000 0.675 30 Q N 2.513 122.292 119.800 -0.034 0.000 2.274 30 Q HA 0.398 4.738 4.340 0.000 0.000 0.280 30 Q C -0.413 175.692 176.000 0.174 0.000 1.047 30 Q CA 0.434 56.309 55.803 0.119 0.000 0.907 30 Q CB 0.774 29.500 28.738 -0.020 0.000 1.171 30 Q HN 0.254 nan 8.270 nan 0.000 0.381 31 A N 3.434 126.372 122.820 0.197 0.000 2.318 31 A HA 0.804 5.125 4.320 0.000 0.000 0.317 31 A C -0.943 176.725 177.584 0.141 0.000 1.159 31 A CA -0.239 51.881 52.037 0.139 0.000 0.799 31 A CB 1.222 20.270 19.000 0.081 0.000 1.194 31 A HN 0.841 nan 8.150 nan 0.000 0.479 32 A N 2.052 124.898 122.820 0.042 0.000 2.301 32 A HA 0.688 5.008 4.320 0.000 0.000 0.312 32 A C -0.910 176.545 177.584 -0.214 0.000 1.182 32 A CA -0.349 51.606 52.037 -0.136 0.000 0.826 32 A CB 0.312 18.997 19.000 -0.524 0.000 1.134 32 A HN 0.731 nan 8.150 nan 0.000 0.501 33 L N 3.093 124.107 121.223 -0.347 0.000 2.294 33 L HA 0.494 4.835 4.340 0.000 0.000 0.283 33 L C -0.011 176.510 176.870 -0.582 0.000 1.015 33 L CA -0.212 54.343 54.840 -0.475 0.000 0.831 33 L CB 1.413 43.023 42.059 -0.748 0.000 1.217 33 L HN 0.586 nan 8.230 nan 0.000 0.420 34 V N 1.284 121.100 119.914 -0.162 0.000 2.667 34 V HA 0.702 4.822 4.120 0.000 0.000 0.308 34 V C 0.204 176.470 176.094 0.286 0.000 1.048 34 V CA -0.728 61.595 62.300 0.039 0.000 0.928 34 V CB 2.142 33.942 31.823 -0.039 0.000 1.004 34 V HN 0.620 nan 8.190 nan 0.000 0.444 35 M N 0.850 120.654 119.600 0.339 0.000 2.341 35 M HA 0.467 4.947 4.480 0.000 0.000 0.221 35 M C 1.530 177.881 176.300 0.086 0.000 0.772 35 M CA -0.383 55.038 55.300 0.202 0.000 1.742 35 M CB 0.402 33.052 32.600 0.084 0.000 1.160 35 M HN 0.889 nan 8.290 nan 0.000 0.870 36 E N 1.406 121.626 120.200 0.034 0.000 2.119 36 E HA -0.246 4.104 4.350 0.000 0.000 0.221 36 E C 0.509 177.120 176.600 0.018 0.000 1.062 36 E CA 2.337 58.745 56.400 0.014 0.000 0.894 36 E CB -0.231 29.471 29.700 0.002 0.000 0.785 36 E HN 0.582 nan 8.360 nan 0.000 0.472 37 N N -1.432 117.283 118.700 0.025 0.000 2.127 37 N HA 0.156 4.896 4.740 0.000 0.000 0.229 37 N C -0.915 174.599 175.510 0.008 0.000 1.374 37 N CA -0.057 52.999 53.050 0.009 0.000 0.763 37 N CB 1.307 39.794 38.487 0.001 0.000 1.269 37 N HN 0.053 nan 8.380 nan 0.000 0.516 41 F N 1.584 121.546 119.950 0.020 0.000 2.831 41 F HA 0.657 5.184 4.527 0.000 0.000 0.334 41 F C 0.175 176.017 175.800 0.070 0.000 1.071 41 F CA -0.334 57.698 58.000 0.052 0.000 1.172 41 F CB 0.261 39.293 39.000 0.053 0.000 1.054 41 F HN 0.347 nan 8.300 nan 0.000 0.572 42 c N -0.623 117.694 118.600 -0.470 0.000 3.266 42 c HA 0.762 5.332 4.570 0.000 0.000 0.369 42 c C -0.622 173.337 174.090 -0.218 0.000 1.580 42 c CA -0.499 55.674 56.329 -0.262 0.000 1.165 42 c CB 1.424 43.759 42.510 -0.291 0.000 1.835 42 c HN 0.372 nan 8.230 nan 0.000 0.433 43 S N -1.237 114.412 115.700 -0.085 0.000 2.685 43 S HA 0.944 5.414 4.470 0.000 0.000 0.282 43 S C -0.457 174.141 174.600 -0.004 0.000 1.159 43 S CA -0.056 58.159 58.200 0.026 0.000 0.833 43 S CB 2.057 65.345 63.200 0.146 0.000 1.151 43 S HN 1.374 nan 8.310 nan 0.000 0.485 44 G N -0.289 108.541 108.800 0.049 0.000 2.687 44 G HA2 0.643 4.603 3.960 0.000 0.000 0.291 44 G HA3 0.643 4.603 3.960 0.000 0.000 0.291 44 G C -2.080 172.891 174.900 0.119 0.000 1.420 44 G CA -0.492 44.633 45.100 0.043 0.000 0.796 44 G HN 0.654 nan 8.290 nan 0.000 0.485 45 V N 0.569 120.559 119.914 0.126 0.000 2.531 45 V HA 0.377 4.498 4.120 0.000 0.000 0.301 45 V C -0.513 175.690 176.094 0.182 0.000 1.034 45 V CA -0.719 61.694 62.300 0.189 0.000 0.865 45 V CB 1.659 33.570 31.823 0.147 0.000 0.995 45 V HN 0.694 nan 8.190 nan 0.000 0.424 46 L N 6.749 128.109 121.223 0.229 0.000 2.515 46 L HA 0.194 4.535 4.340 0.000 0.000 0.281 46 L C 0.961 177.958 176.870 0.211 0.000 1.131 46 L CA 0.664 55.632 54.840 0.213 0.000 0.905 46 L CB 0.951 43.133 42.059 0.205 0.000 1.246 46 L HN 0.654 nan 8.230 nan 0.000 0.463 47 V N 1.704 121.741 119.914 0.204 0.000 3.621 47 V HA 0.362 4.482 4.120 0.000 0.000 0.285 47 V C 0.374 176.613 176.094 0.241 0.000 1.346 47 V CA -0.006 62.396 62.300 0.169 0.000 1.104 47 V CB -1.010 30.882 31.823 0.115 0.000 0.913 47 V HN 0.855 nan 8.190 nan 0.000 0.432 48 H N -0.780 118.384 119.070 0.155 0.000 3.005 48 H HA 0.293 4.849 4.556 0.000 0.000 0.311 48 H C -3.045 172.390 175.328 0.179 0.000 1.366 48 H CA -0.590 55.563 56.048 0.175 0.000 1.210 48 H CB 1.939 31.847 29.762 0.244 0.000 1.894 48 H HN -0.188 nan 8.280 nan 0.000 0.520 49 P HA -0.103 nan 4.420 nan 0.000 0.216 49 P C 0.653 178.091 177.300 0.230 0.000 1.150 49 P CA 1.540 64.679 63.100 0.064 0.000 0.843 49 P CB 0.300 31.924 31.700 -0.127 0.000 0.787 50 Q N -2.525 117.590 119.800 0.525 0.000 2.157 50 Q HA 0.136 4.476 4.340 0.000 0.000 0.229 50 Q C -1.119 174.719 176.000 -0.270 0.000 0.827 50 Q CA -0.207 55.622 55.803 0.044 0.000 1.055 50 Q CB 0.249 28.908 28.738 -0.131 0.000 1.157 50 Q HN 0.196 nan 8.270 nan 0.000 0.482 51 W N -0.309 121.053 121.300 0.103 0.000 3.097 51 W HA 0.464 5.125 4.660 0.001 0.000 0.335 51 W C -1.089 175.453 176.519 0.037 0.000 1.114 51 W CA -0.756 56.592 57.345 0.005 0.000 1.231 51 W CB 1.547 30.951 29.460 -0.092 0.000 1.388 51 W HN -0.318 nan 8.180 nan 0.000 0.485 52 V N 5.016 125.100 119.914 0.283 0.000 2.384 52 V HA 0.352 4.472 4.120 0.000 0.000 0.287 52 V C -0.505 175.666 176.094 0.129 0.000 1.020 52 V CA -0.898 61.495 62.300 0.156 0.000 0.850 52 V CB 1.256 33.108 31.823 0.049 0.000 0.987 52 V HN 0.366 nan 8.190 nan 0.000 0.436 53 L N 5.144 126.436 121.223 0.115 0.000 2.350 53 L HA 0.779 5.119 4.340 0.000 0.000 0.275 53 L C 0.142 177.043 176.870 0.052 0.000 1.099 53 L CA 1.167 56.062 54.840 0.091 0.000 0.808 53 L CB 1.479 43.596 42.059 0.097 0.000 1.149 53 L HN 0.793 nan 8.230 nan 0.000 0.442 54 S N 2.549 118.267 115.700 0.031 0.000 2.703 54 S HA 0.841 5.311 4.470 0.000 0.000 0.273 54 S C -1.414 173.163 174.600 -0.038 0.000 1.178 54 S CA -0.215 57.975 58.200 -0.016 0.000 0.838 54 S CB 0.839 63.993 63.200 -0.076 0.000 1.178 54 S HN 1.006 nan 8.310 nan 0.000 0.494 55 A N 1.141 123.904 122.820 -0.096 0.000 2.362 55 A HA 0.691 5.011 4.320 0.000 0.000 0.276 55 A C 1.344 178.816 177.584 -0.187 0.000 1.153 55 A CA 0.266 52.213 52.037 -0.150 0.000 0.813 55 A CB 0.112 18.933 19.000 -0.297 0.000 1.081 55 A HN 1.501 nan 8.150 nan 0.000 0.507 56 A N 1.935 124.613 122.820 -0.235 0.000 1.997 56 A HA -0.219 4.101 4.320 0.000 0.000 0.221 56 A C 1.689 179.080 177.584 -0.322 0.000 1.172 56 A CA 1.883 53.666 52.037 -0.423 0.000 0.645 56 A CB -1.009 17.349 19.000 -1.071 0.000 0.813 56 A HN 1.115 nan 8.150 nan 0.000 0.454 57 H N -2.667 116.273 119.070 -0.216 0.000 2.574 57 H HA 0.122 4.678 4.556 0.000 0.000 0.277 57 H C 0.690 176.108 175.328 0.149 0.000 1.058 57 H CA 0.828 56.901 56.048 0.040 0.000 1.171 57 H CB -0.615 29.243 29.762 0.161 0.000 1.304 57 H HN 0.371 nan 8.280 nan 0.000 0.620 58 c N 0.821 119.431 118.600 0.017 0.000 3.104 58 c HA 0.184 4.754 4.570 0.000 0.000 0.284 58 c C 0.733 175.065 174.090 0.402 0.000 1.326 58 c CA -0.803 55.643 56.329 0.195 0.000 1.725 58 c CB -1.786 40.780 42.510 0.094 0.000 2.156 58 c HN 0.582 nan 8.230 nan 0.000 0.638 59 F N 3.030 123.098 119.950 0.198 0.000 2.629 59 F HA 0.185 4.712 4.527 0.000 0.000 0.377 59 F C 0.501 176.426 175.800 0.209 0.000 1.101 59 F CA 1.393 59.563 58.000 0.284 0.000 1.301 59 F CB 0.511 39.599 39.000 0.146 0.000 1.062 59 F HN 0.263 nan 8.300 nan 0.000 0.583 60 Q N 4.114 123.467 119.800 -0.744 0.000 2.615 60 Q HA 0.219 4.559 4.340 0.000 0.000 0.298 60 Q C -0.070 175.155 176.000 -1.291 0.000 1.023 60 Q CA -0.843 54.475 55.803 -0.808 0.000 0.768 60 Q CB 1.413 29.749 28.738 -0.669 0.000 1.500 60 Q HN 0.639 nan 8.270 nan 0.000 0.441 61 N N 0.151 118.456 118.700 -0.658 0.000 2.376 61 N HA -0.007 4.733 4.740 0.000 0.000 0.177 61 N C 0.119 175.321 175.510 -0.514 0.000 1.024 61 N CA 0.670 53.456 53.050 -0.440 0.000 0.893 61 N CB 0.540 38.929 38.487 -0.164 0.000 0.980 61 N HN 0.565 nan 8.380 nan 0.000 0.439 62 S N -0.654 114.677 115.700 -0.615 0.000 2.533 62 S HA 0.583 5.053 4.470 0.000 0.000 0.271 62 S C -1.403 172.892 174.600 -0.508 0.000 1.143 62 S CA -0.899 57.015 58.200 -0.476 0.000 0.891 62 S CB 1.109 64.183 63.200 -0.209 0.000 1.105 62 S HN 0.072 nan 8.310 nan 0.000 0.468 63 Y N 0.200 120.475 120.300 -0.041 0.000 2.549 63 Y HA 0.684 5.234 4.550 0.000 0.000 0.339 63 Y C 0.414 176.315 175.900 0.002 0.000 1.053 63 Y CA -1.072 57.036 58.100 0.014 0.000 1.105 63 Y CB 2.236 40.703 38.460 0.012 0.000 1.258 63 Y HN 0.676 nan 8.280 nan 0.000 0.478 64 T N 3.052 117.719 114.554 0.188 0.000 3.250 64 T HA 0.449 4.800 4.350 0.000 0.000 0.391 64 T C -0.276 174.449 174.700 0.042 0.000 1.502 64 T CA -0.421 61.729 62.100 0.083 0.000 1.320 64 T CB -0.665 68.235 68.868 0.053 0.000 1.102 64 T HN 0.348 nan 8.240 nan 0.000 0.610 65 I N 2.098 122.686 120.570 0.030 0.000 2.496 65 I HA 0.426 4.596 4.170 0.000 0.000 0.285 65 I C 1.082 177.181 176.117 -0.030 0.000 1.080 65 I CA -0.181 61.108 61.300 -0.018 0.000 1.404 65 I CB 0.807 38.797 38.000 -0.017 0.000 1.403 65 I HN 0.549 nan 8.210 nan 0.000 0.539 66 G N 7.213 115.978 108.800 -0.058 0.000 2.384 66 G HA2 0.644 4.604 3.960 0.000 0.000 0.316 66 G HA3 0.644 4.604 3.960 0.000 0.000 0.316 66 G C -0.575 174.321 174.900 -0.007 0.000 1.160 66 G CA -0.430 44.639 45.100 -0.053 0.000 0.936 66 G HN 0.411 nan 8.290 nan 0.000 0.455 70 L N -0.590 120.744 121.223 0.185 0.000 2.469 70 L HA 0.711 5.051 4.340 0.000 0.000 0.253 70 L C 1.187 178.207 176.870 0.249 0.000 1.143 70 L CA -0.624 54.338 54.840 0.204 0.000 0.804 70 L CB 1.333 43.465 42.059 0.122 0.000 1.214 70 L HN 0.252 nan 8.230 nan 0.000 0.476 71 H N -1.531 117.618 119.070 0.132 0.000 2.612 71 H HA 0.149 4.705 4.556 0.000 0.000 0.193 71 H C 0.104 175.585 175.328 0.254 0.000 0.875 71 H CA 0.443 56.529 56.048 0.063 0.000 0.923 71 H CB 0.520 30.135 29.762 -0.245 0.000 1.170 71 H HN 0.583 nan 8.280 nan 0.000 0.459 72 S N 0.977 116.781 115.700 0.174 0.000 2.621 72 S HA 0.385 4.855 4.470 0.000 0.000 0.302 72 S C -0.180 174.413 174.600 -0.012 0.000 1.093 72 S CA -0.936 57.323 58.200 0.097 0.000 1.017 72 S CB 1.503 64.755 63.200 0.086 0.000 1.077 72 S HN 0.286 nan 8.310 nan 0.000 0.517 73 L N 2.314 123.451 121.223 -0.142 0.000 2.505 73 L HA 0.319 4.659 4.340 0.000 0.000 0.275 73 L C 1.066 177.846 176.870 -0.151 0.000 1.264 73 L CA 0.071 54.739 54.840 -0.288 0.000 1.148 73 L CB -0.920 40.937 42.059 -0.337 0.000 1.377 73 L HN 1.030 nan 8.230 nan 0.000 0.442 74 A N 1.446 124.243 122.820 -0.038 0.000 1.704 74 A HA 0.018 4.338 4.320 0.000 0.000 0.205 74 A C 1.004 178.589 177.584 0.002 0.000 1.837 74 A CA -0.111 51.914 52.037 -0.020 0.000 1.364 74 A CB 0.270 19.250 19.000 -0.034 0.000 1.377 74 A HN 0.588 nan 8.150 nan 0.000 0.390 75 D N 0.545 120.944 120.400 -0.001 0.000 3.008 75 D HA 0.116 4.756 4.640 0.000 0.000 0.242 75 D C 0.270 176.579 176.300 0.014 0.000 1.222 75 D CA 0.269 54.272 54.000 0.005 0.000 0.883 75 D CB 0.177 40.977 40.800 -0.000 0.000 1.110 75 D HN 0.575 nan 8.370 nan 0.000 0.455 76 Q N -0.468 119.348 119.800 0.027 0.000 1.921 76 Q HA 0.063 4.403 4.340 0.000 0.000 0.192 76 Q C -0.588 175.449 176.000 0.062 0.000 0.755 76 Q CA -0.171 55.655 55.803 0.039 0.000 0.904 76 Q CB 1.245 30.006 28.738 0.040 0.000 1.222 76 Q HN 0.142 nan 8.270 nan 0.000 0.417 77 E N 1.057 121.297 120.200 0.067 0.000 2.216 77 E HA 0.252 4.602 4.350 0.000 0.000 0.260 77 E C -2.238 174.402 176.600 0.067 0.000 0.880 77 E CA -1.731 54.734 56.400 0.108 0.000 0.765 77 E CB 2.135 31.929 29.700 0.156 0.000 1.174 77 E HN -0.073 nan 8.360 nan 0.000 0.417 78 P HA -0.168 nan 4.420 nan 0.000 0.207 78 P C 1.213 178.505 177.300 -0.013 0.000 0.938 78 P CA 1.357 64.453 63.100 -0.006 0.000 0.948 78 P CB 0.112 31.786 31.700 -0.042 0.000 0.643 79 G N -0.640 108.129 108.800 -0.052 0.000 2.687 79 G HA2 -0.124 3.836 3.960 0.000 0.000 0.209 79 G HA3 -0.124 3.836 3.960 0.000 0.000 0.209 79 G C 0.378 175.276 174.900 -0.003 0.000 1.146 79 G CA 0.477 45.551 45.100 -0.043 0.000 0.787 79 G HN 0.515 nan 8.290 nan 0.000 0.532 80 S N -0.940 114.776 115.700 0.027 0.000 2.568 80 S HA 0.367 4.837 4.470 0.000 0.000 0.282 80 S C -0.193 174.418 174.600 0.018 0.000 1.338 80 S CA -0.212 58.014 58.200 0.043 0.000 1.045 80 S CB 1.392 64.627 63.200 0.058 0.000 0.873 80 S HN 0.358 nan 8.310 nan 0.000 0.516 81 Q N 1.688 121.497 119.800 0.016 0.000 2.295 81 Q HA 0.294 4.634 4.340 0.000 0.000 0.259 81 Q C -1.053 174.947 176.000 -0.000 0.000 0.966 81 Q CA -0.462 55.344 55.803 0.005 0.000 0.763 81 Q CB 1.744 30.485 28.738 0.005 0.000 1.283 81 Q HN 0.683 nan 8.270 nan 0.000 0.445 82 M N 3.692 123.288 119.600 -0.007 0.000 3.213 82 M HA 0.121 4.601 4.480 0.000 0.000 0.275 82 M C 0.221 176.516 176.300 -0.008 0.000 1.424 82 M CA -0.074 55.218 55.300 -0.013 0.000 1.561 82 M CB -1.021 31.568 32.600 -0.018 0.000 1.109 82 M HN 0.438 nan 8.290 nan 0.000 0.552 83 V N 0.443 120.354 119.914 -0.004 0.000 3.546 83 V HA 0.401 4.521 4.120 0.000 0.000 0.296 83 V C 0.216 176.312 176.094 0.003 0.000 1.082 83 V CA -0.374 61.924 62.300 -0.004 0.000 1.086 83 V CB 0.809 32.629 31.823 -0.006 0.000 1.174 83 V HN 0.700 nan 8.190 nan 0.000 0.464 84 E N -0.198 120.003 120.200 0.003 0.000 2.343 84 E HA 0.811 5.161 4.350 0.000 0.000 0.270 84 E C -0.789 175.820 176.600 0.016 0.000 0.895 84 E CA -0.624 55.786 56.400 0.016 0.000 0.767 84 E CB 2.226 31.928 29.700 0.003 0.000 1.248 84 E HN 1.220 nan 8.360 nan 0.000 0.440 85 A N 0.357 123.210 122.820 0.055 0.000 2.610 85 A HA 0.608 4.928 4.320 0.000 0.000 0.291 85 A C -0.348 177.289 177.584 0.089 0.000 1.086 85 A CA -0.189 51.885 52.037 0.061 0.000 0.677 85 A CB 1.381 20.423 19.000 0.071 0.000 1.278 85 A HN 0.630 nan 8.150 nan 0.000 0.414 86 S N -0.296 115.433 115.700 0.048 0.000 2.546 86 S HA 0.235 4.705 4.470 0.000 0.000 0.282 86 S C 0.073 174.688 174.600 0.024 0.000 1.074 86 S CA 0.086 58.276 58.200 -0.016 0.000 1.254 86 S CB -0.358 62.810 63.200 -0.054 0.000 1.103 86 S HN 0.992 nan 8.310 nan 0.000 0.589 87 L N 4.124 125.374 121.223 0.045 0.000 2.325 87 L HA 0.555 4.895 4.340 0.000 0.000 0.284 87 L C -0.972 176.000 176.870 0.169 0.000 1.089 87 L CA -0.026 54.860 54.840 0.077 0.000 0.836 87 L CB 0.808 42.879 42.059 0.019 0.000 1.184 87 L HN 0.419 nan 8.230 nan 0.000 0.444 88 S N 3.861 119.707 115.700 0.245 0.000 2.503 88 S HA 0.669 5.139 4.470 0.000 0.000 0.301 88 S C -0.566 174.257 174.600 0.371 0.000 1.087 88 S CA -0.802 57.597 58.200 0.331 0.000 1.042 88 S CB 2.210 65.636 63.200 0.377 0.000 1.043 88 S HN 0.320 nan 8.310 nan 0.000 0.489 89 V N 3.078 123.211 119.914 0.364 0.000 2.380 89 V HA 0.388 4.508 4.120 0.000 0.000 0.286 89 V C 0.194 176.541 176.094 0.422 0.000 1.015 89 V CA -0.711 61.803 62.300 0.356 0.000 0.834 89 V CB 0.886 32.874 31.823 0.276 0.000 1.009 89 V HN 0.810 nan 8.190 nan 0.000 0.428 90 R N 2.109 122.812 120.500 0.338 0.000 2.582 90 R HA 0.283 4.623 4.340 0.000 0.000 0.271 90 R C 0.240 176.633 176.300 0.155 0.000 1.078 90 R CA -0.674 55.544 56.100 0.198 0.000 1.127 90 R CB 0.650 30.995 30.300 0.074 0.000 1.038 90 R HN 0.717 nan 8.270 nan 0.000 0.500 91 H N 3.415 122.342 119.070 -0.238 0.000 2.848 91 H HA 0.015 4.571 4.556 0.000 0.000 0.341 91 H C -1.643 173.575 175.328 -0.183 0.000 1.060 91 H CA -1.581 54.130 56.048 -0.561 0.000 1.444 91 H CB 1.258 30.438 29.762 -0.969 0.000 1.446 91 H HN 0.320 nan 8.280 nan 0.000 0.583 92 P HA -0.215 nan 4.420 nan 0.000 0.219 92 P C 0.616 177.983 177.300 0.112 0.000 1.161 92 P CA 1.622 64.671 63.100 -0.085 0.000 0.909 92 P CB 0.319 31.904 31.700 -0.191 0.000 0.793 93 E N -2.089 118.317 120.200 0.344 0.000 2.403 93 E HA -0.011 4.339 4.350 0.000 0.000 0.187 93 E C 0.274 176.929 176.600 0.092 0.000 1.073 93 E CA -0.399 56.107 56.400 0.177 0.000 0.888 93 E CB -0.948 28.848 29.700 0.159 0.000 1.035 93 E HN 0.382 nan 8.360 nan 0.000 0.471 94 Y N 2.583 122.886 120.300 0.005 0.000 2.702 94 Y HA -0.132 4.418 4.550 0.000 0.000 0.336 94 Y C 1.224 177.076 175.900 -0.079 0.000 1.235 94 Y CA 0.138 58.193 58.100 -0.076 0.000 1.492 94 Y CB 0.221 38.651 38.460 -0.051 0.000 1.308 94 Y HN 0.140 nan 8.280 nan 0.000 0.589 95 N N 2.785 120.972 118.700 -0.855 0.000 2.713 95 N HA -0.251 4.489 4.740 0.000 0.000 0.251 95 N C -1.223 174.042 175.510 -0.409 0.000 1.117 95 N CA 0.986 53.560 53.050 -0.794 0.000 0.770 95 N CB -0.424 37.365 38.487 -1.163 0.000 1.137 95 N HN 0.657 nan 8.380 nan 0.000 0.566 96 R N 0.228 120.548 120.500 -0.300 0.000 2.545 96 R HA 0.393 4.733 4.340 0.000 0.000 0.289 96 R C -2.521 173.618 176.300 -0.268 0.000 1.327 96 R CA -1.140 54.825 56.100 -0.225 0.000 1.040 96 R CB 1.726 31.937 30.300 -0.149 0.000 1.176 96 R HN 0.101 nan 8.270 nan 0.000 0.518 97 P HA 0.071 nan 4.420 nan 0.000 0.274 97 P C -0.126 177.016 177.300 -0.263 0.000 1.256 97 P CA -0.882 62.063 63.100 -0.258 0.000 0.795 97 P CB 0.530 32.087 31.700 -0.238 0.000 1.038 98 L N 2.317 123.409 121.223 -0.217 0.000 2.640 98 L HA -0.102 4.238 4.340 0.000 0.000 0.280 98 L C 0.735 177.443 176.870 -0.270 0.000 1.229 98 L CA 0.931 55.627 54.840 -0.239 0.000 0.919 98 L CB -1.246 40.700 42.059 -0.189 0.000 1.168 98 L HN 0.409 nan 8.230 nan 0.000 0.496 99 L N 2.103 123.136 121.223 -0.315 0.000 5.198 99 L HA -0.304 4.036 4.340 0.000 0.000 0.414 99 L C 0.986 177.794 176.870 -0.104 0.000 0.922 99 L CA 0.768 55.438 54.840 -0.283 0.000 1.585 99 L CB -2.005 39.745 42.059 -0.516 0.000 1.671 99 L HN 0.888 nan 8.230 nan 0.000 0.621 100 A N 0.157 122.886 122.820 -0.152 0.000 2.280 100 A HA 0.502 4.822 4.320 0.000 0.000 0.268 100 A C 0.998 178.589 177.584 0.010 0.000 1.111 100 A CA 0.754 52.747 52.037 -0.072 0.000 0.814 100 A CB -0.064 18.737 19.000 -0.333 0.000 1.093 100 A HN 0.539 nan 8.150 nan 0.000 0.498 101 N N -0.295 118.435 118.700 0.051 0.000 2.707 101 N HA -0.170 4.571 4.740 0.000 0.000 0.253 101 N C -0.598 174.856 175.510 -0.094 0.000 0.998 101 N CA 1.030 53.993 53.050 -0.145 0.000 0.751 101 N CB -0.785 37.517 38.487 -0.309 0.000 0.920 101 N HN 0.670 nan 8.380 nan 0.000 0.539 102 D N 1.035 121.465 120.400 0.049 0.000 2.982 102 D HA 0.111 4.751 4.640 0.000 0.000 0.238 102 D C -0.093 176.135 176.300 -0.120 0.000 1.168 102 D CA -0.050 54.000 54.000 0.083 0.000 0.947 102 D CB -0.278 40.675 40.800 0.256 0.000 1.147 102 D HN 0.580 nan 8.370 nan 0.000 0.450 103 L N -2.086 118.959 121.223 -0.296 0.000 2.341 103 L HA 0.739 5.079 4.340 0.000 0.000 0.267 103 L C -0.736 176.044 176.870 -0.151 0.000 1.009 103 L CA -1.115 53.587 54.840 -0.230 0.000 0.819 103 L CB 2.301 44.176 42.059 -0.306 0.000 1.323 103 L HN -0.073 nan 8.230 nan 0.000 0.425 104 M N 3.254 122.862 119.600 0.012 0.000 2.322 104 M HA 0.491 4.972 4.480 0.000 0.000 0.285 104 M C -2.340 174.080 176.300 0.200 0.000 1.119 104 M CA -0.464 54.931 55.300 0.158 0.000 0.953 104 M CB 2.407 35.069 32.600 0.103 0.000 1.701 104 M HN 0.745 nan 8.290 nan 0.000 0.479 105 L N 5.584 126.978 121.223 0.286 0.000 2.275 105 L HA 0.540 4.880 4.340 0.000 0.000 0.288 105 L C -0.706 176.347 176.870 0.306 0.000 1.046 105 L CA -0.487 54.475 54.840 0.204 0.000 0.805 105 L CB 1.431 43.453 42.059 -0.062 0.000 1.193 105 L HN 0.671 nan 8.230 nan 0.000 0.426 106 I N 4.025 124.743 120.570 0.246 0.000 2.339 106 I HA 0.260 4.430 4.170 0.000 0.000 0.290 106 I C 0.050 176.265 176.117 0.163 0.000 0.994 106 I CA -0.578 60.799 61.300 0.128 0.000 1.191 106 I CB 1.606 39.491 38.000 -0.192 0.000 1.343 106 I HN 0.527 nan 8.210 nan 0.000 0.458 107 K N 7.334 127.679 120.400 -0.093 0.000 2.248 107 K HA 0.485 4.805 4.320 0.000 0.000 0.281 107 K C -0.813 175.554 176.600 -0.389 0.000 1.054 107 K CA -0.561 55.265 56.287 -0.768 0.000 0.903 107 K CB 0.804 32.583 32.500 -1.202 0.000 1.077 107 K HN 0.515 nan 8.250 nan 0.000 0.474 108 L N 4.101 125.106 121.223 -0.362 0.000 2.439 108 L HA 0.032 4.372 4.340 0.000 0.000 0.269 108 L C 1.180 177.940 176.870 -0.184 0.000 1.179 108 L CA -0.519 54.210 54.840 -0.184 0.000 0.828 108 L CB 0.609 42.594 42.059 -0.124 0.000 1.106 108 L HN 0.761 nan 8.230 nan 0.000 0.467 109 D N 0.970 121.307 120.400 -0.104 0.000 2.087 109 D HA -0.156 4.484 4.640 0.000 0.000 0.192 109 D C 0.699 176.945 176.300 -0.089 0.000 0.993 109 D CA 1.468 55.414 54.000 -0.089 0.000 0.828 109 D CB 0.211 40.980 40.800 -0.052 0.000 0.968 109 D HN 0.602 nan 8.370 nan 0.000 0.448 110 E N 0.775 120.936 120.200 -0.066 0.000 2.145 110 E HA 0.237 4.588 4.350 0.000 0.000 0.270 110 E C -0.685 175.886 176.600 -0.048 0.000 0.906 110 E CA -0.360 56.010 56.400 -0.051 0.000 0.761 110 E CB 1.289 30.970 29.700 -0.033 0.000 1.116 110 E HN -0.093 nan 8.360 nan 0.000 0.408 111 S N 3.453 119.126 115.700 -0.045 0.000 2.573 111 S HA 0.021 4.491 4.470 0.000 0.000 0.297 111 S C 0.342 174.940 174.600 -0.003 0.000 1.280 111 S CA -0.265 57.925 58.200 -0.016 0.000 1.061 111 S CB 0.065 63.270 63.200 0.008 0.000 0.812 111 S HN 0.444 nan 8.310 nan 0.000 0.500 112 V N 3.119 123.039 119.914 0.010 0.000 2.973 112 V HA 0.720 4.840 4.120 0.000 0.000 0.314 112 V C 0.226 176.323 176.094 0.005 0.000 1.066 112 V CA -0.873 61.432 62.300 0.008 0.000 1.021 112 V CB 1.449 33.283 31.823 0.017 0.000 1.076 112 V HN 0.812 nan 8.190 nan 0.000 0.462 113 S N 1.337 117.038 115.700 0.000 0.000 2.438 113 S HA 0.326 4.797 4.470 0.000 0.000 0.316 113 S C -0.153 174.446 174.600 -0.003 0.000 1.084 113 S CA -0.477 57.720 58.200 -0.005 0.000 1.107 113 S CB 0.395 63.590 63.200 -0.008 0.000 0.981 113 S HN 0.853 nan 8.310 nan 0.000 0.466 114 E N 2.795 122.993 120.200 -0.003 0.000 2.562 114 E HA -0.008 4.342 4.350 0.000 0.000 0.241 114 E C 0.740 177.337 176.600 -0.006 0.000 1.136 114 E CA -0.062 56.339 56.400 0.002 0.000 0.952 114 E CB 0.102 29.803 29.700 0.002 0.000 0.975 114 E HN 0.607 nan 8.360 nan 0.000 0.494 115 S N 2.242 117.936 115.700 -0.010 0.000 2.566 115 S HA 0.089 4.559 4.470 0.000 0.000 0.277 115 S C 0.998 175.579 174.600 -0.032 0.000 1.150 115 S CA -0.545 57.642 58.200 -0.023 0.000 1.032 115 S CB 1.146 64.329 63.200 -0.029 0.000 1.157 115 S HN 0.458 nan 8.310 nan 0.000 0.507 116 D N 0.379 120.747 120.400 -0.053 0.000 2.149 116 D HA -0.050 4.590 4.640 0.000 0.000 0.201 116 D C 1.648 177.897 176.300 -0.086 0.000 0.972 116 D CA 1.919 55.878 54.000 -0.068 0.000 0.835 116 D CB -0.256 40.491 40.800 -0.088 0.000 0.966 116 D HN 0.769 nan 8.370 nan 0.000 0.476 117 T N -1.965 112.528 114.554 -0.103 0.000 3.092 117 T HA 0.334 4.684 4.350 0.000 0.000 0.258 117 T C 0.857 175.548 174.700 -0.015 0.000 1.031 117 T CA -0.289 61.761 62.100 -0.084 0.000 0.925 117 T CB 0.249 68.993 68.868 -0.208 0.000 1.036 117 T HN -0.006 nan 8.240 nan 0.000 0.544 118 I N 1.542 122.099 120.570 -0.021 0.000 2.542 118 I HA 0.476 4.646 4.170 0.000 0.000 0.278 118 I C -0.477 175.648 176.117 0.014 0.000 1.069 118 I CA -0.745 60.556 61.300 0.001 0.000 1.100 118 I CB 1.525 39.535 38.000 0.016 0.000 1.204 118 I HN 0.063 nan 8.210 nan 0.000 0.470 119 R N 3.456 123.971 120.500 0.026 0.000 2.807 119 R HA 0.655 4.995 4.340 0.000 0.000 0.276 119 R C -0.315 176.091 176.300 0.177 0.000 0.979 119 R CA -0.407 55.741 56.100 0.080 0.000 0.928 119 R CB 2.256 32.603 30.300 0.078 0.000 1.191 119 R HN 0.621 nan 8.270 nan 0.000 0.471 120 S N 3.065 118.864 115.700 0.164 0.000 2.646 120 S HA 0.467 4.938 4.470 0.000 0.000 0.276 120 S C 0.027 174.758 174.600 0.220 0.000 1.222 120 S CA -0.785 57.538 58.200 0.205 0.000 1.014 120 S CB 1.039 64.316 63.200 0.129 0.000 0.991 120 S HN 0.584 nan 8.310 nan 0.000 0.533 121 I N 1.281 121.946 120.570 0.158 0.000 2.846 121 I HA 0.563 4.733 4.170 0.000 0.000 0.307 121 I C -0.377 175.681 176.117 -0.098 0.000 1.053 121 I CA -0.615 60.644 61.300 -0.068 0.000 1.050 121 I CB 2.229 39.941 38.000 -0.479 0.000 1.239 121 I HN 0.964 nan 8.210 nan 0.000 0.439 122 S N 6.028 121.628 115.700 -0.165 0.000 2.617 122 S HA 0.607 5.078 4.470 0.000 0.000 0.283 122 S C -0.402 174.194 174.600 -0.006 0.000 1.189 122 S CA -0.789 57.371 58.200 -0.067 0.000 1.036 122 S CB 1.453 64.617 63.200 -0.059 0.000 1.014 122 S HN 0.468 nan 8.310 nan 0.000 0.522 123 I N 1.906 122.518 120.570 0.070 0.000 2.395 123 I HA 0.369 4.539 4.170 0.000 0.000 0.289 123 I C 0.846 177.056 176.117 0.155 0.000 1.023 123 I CA -0.564 60.792 61.300 0.094 0.000 1.350 123 I CB 0.919 38.968 38.000 0.081 0.000 1.409 123 I HN 0.873 nan 8.210 nan 0.000 0.507 124 A N 5.381 128.274 122.820 0.122 0.000 2.540 124 A HA 0.293 4.614 4.320 0.000 0.000 0.239 124 A C 0.556 178.090 177.584 -0.082 0.000 1.061 124 A CA 0.012 52.022 52.037 -0.045 0.000 0.758 124 A CB 0.001 18.920 19.000 -0.135 0.000 0.991 124 A HN 0.819 nan 8.150 nan 0.000 0.502 128 c N 1.995 120.483 118.600 -0.186 0.000 2.398 128 c HA 0.522 5.092 4.570 0.000 0.000 0.364 128 c C -2.011 171.916 174.090 -0.271 0.000 1.219 128 c CA -1.005 55.188 56.329 -0.227 0.000 2.312 128 c CB -0.122 42.278 42.510 -0.182 0.000 2.428 128 c HN 0.596 nan 8.230 nan 0.000 0.564 129 P HA 0.072 nan 4.420 nan 0.000 0.264 129 P C 0.146 177.312 177.300 -0.224 0.000 1.173 129 P CA 0.714 63.559 63.100 -0.424 0.000 0.761 129 P CB 0.290 31.512 31.700 -0.798 0.000 0.794 133 G N 1.281 110.084 108.800 0.006 0.000 2.336 133 G HA2 -0.257 3.704 3.960 0.000 0.000 0.233 133 G HA3 -0.257 3.704 3.960 0.000 0.000 0.233 133 G C 0.482 175.381 174.900 -0.002 0.000 1.053 133 G CA 0.414 45.515 45.100 0.003 0.000 0.625 133 G HN 1.343 nan 8.290 nan 0.000 0.511 134 N N 1.392 120.084 118.700 -0.013 0.000 2.412 134 N HA 0.274 5.014 4.740 0.000 0.000 0.258 134 N C 0.094 175.597 175.510 -0.011 0.000 1.236 134 N CA 1.224 54.261 53.050 -0.020 0.000 0.882 134 N CB 0.891 39.353 38.487 -0.042 0.000 1.066 134 N HN 0.430 nan 8.380 nan 0.000 0.465 135 S N 2.748 118.443 115.700 -0.009 0.000 2.480 135 S HA 0.537 5.007 4.470 0.000 0.000 0.286 135 S C -0.322 174.272 174.600 -0.008 0.000 1.180 135 S CA -0.546 57.652 58.200 -0.003 0.000 1.075 135 S CB 0.200 63.401 63.200 0.002 0.000 0.996 135 S HN 0.556 nan 8.310 nan 0.000 0.487 136 c N 3.590 122.182 118.600 -0.013 0.000 3.161 136 c HA 0.773 5.343 4.570 0.000 0.000 0.330 136 c C -0.521 173.558 174.090 -0.017 0.000 1.396 136 c CA -0.933 55.383 56.329 -0.022 0.000 1.536 136 c CB 1.189 43.671 42.510 -0.047 0.000 1.978 136 c HN 0.938 nan 8.230 nan 0.000 0.454 137 L N 1.348 122.564 121.223 -0.012 0.000 2.354 137 L HA 0.965 5.305 4.340 0.000 0.000 0.269 137 L C -0.719 176.154 176.870 0.005 0.000 1.005 137 L CA -0.202 54.643 54.840 0.008 0.000 0.819 137 L CB 1.763 43.846 42.059 0.040 0.000 1.311 137 L HN 0.697 nan 8.230 nan 0.000 0.423 138 V N 2.551 122.476 119.914 0.019 0.000 2.925 138 V HA 0.962 5.082 4.120 0.000 0.000 0.311 138 V C -1.124 174.990 176.094 0.034 0.000 1.104 138 V CA 0.503 62.828 62.300 0.043 0.000 0.954 138 V CB 2.354 34.221 31.823 0.074 0.000 1.022 138 V HN 1.116 nan 8.190 nan 0.000 0.427 139 S N 3.063 118.778 115.700 0.024 0.000 2.564 139 S HA 1.056 5.526 4.470 0.000 0.000 0.274 139 S C -0.262 174.264 174.600 -0.124 0.000 1.124 139 S CA -0.181 57.975 58.200 -0.074 0.000 0.869 139 S CB 1.578 64.715 63.200 -0.105 0.000 1.105 139 S HN 2.403 nan 8.310 nan 0.000 0.472 140 G N -0.182 108.458 108.800 -0.267 0.000 2.328 140 G HA2 0.398 4.358 3.960 0.000 0.000 0.295 140 G HA3 0.398 4.358 3.960 0.000 0.000 0.295 140 G C -1.270 173.452 174.900 -0.298 0.000 1.413 140 G CA -0.811 44.133 45.100 -0.260 0.000 0.817 140 G HN 0.652 nan 8.290 nan 0.000 0.546 141 W N 1.170 122.454 121.300 -0.025 0.000 3.223 141 W HA 0.367 5.028 4.660 0.000 0.000 0.389 141 W C 1.150 177.662 176.519 -0.011 0.000 1.118 141 W CA -0.130 57.194 57.345 -0.035 0.000 1.902 141 W CB 0.755 30.183 29.460 -0.053 0.000 1.094 141 W HN 0.800 nan 8.180 nan 0.000 0.666 142 G N 0.967 109.865 108.800 0.163 0.000 2.684 142 G HA2 0.262 4.222 3.960 0.000 0.000 0.255 142 G HA3 0.262 4.222 3.960 0.000 0.000 0.255 142 G C -0.238 174.719 174.900 0.095 0.000 1.219 142 G CA -0.611 44.564 45.100 0.125 0.000 0.901 142 G HN -0.110 nan 8.290 nan 0.000 0.548 143 L N -0.659 120.614 121.223 0.083 0.000 2.554 143 L HA 0.060 4.400 4.340 0.000 0.000 0.293 143 L C 0.872 177.772 176.870 0.051 0.000 1.252 143 L CA 0.711 55.590 54.840 0.065 0.000 0.862 143 L CB 0.112 42.207 42.059 0.060 0.000 1.113 143 L HN 0.267 nan 8.230 nan 0.000 0.510 144 L N 1.641 122.890 121.223 0.043 0.000 2.416 144 L HA 0.436 4.776 4.340 0.000 0.000 0.263 144 L C 1.523 178.412 176.870 0.030 0.000 1.065 144 L CA -0.486 54.373 54.840 0.032 0.000 0.798 144 L CB 0.719 42.794 42.059 0.028 0.000 1.267 144 L HN 0.771 nan 8.230 nan 0.000 0.467 145 A N 0.788 123.623 122.820 0.026 0.000 2.032 145 A HA -0.221 4.099 4.320 0.000 0.000 0.221 145 A C 1.469 179.068 177.584 0.024 0.000 1.165 145 A CA 2.234 54.286 52.037 0.024 0.000 0.645 145 A CB -1.047 17.965 19.000 0.021 0.000 0.807 145 A HN 0.930 nan 8.150 nan 0.000 0.453 146 N N -0.948 117.766 118.700 0.024 0.000 2.383 146 N HA 0.375 5.115 4.740 0.000 0.000 0.192 146 N C 0.872 176.397 175.510 0.025 0.000 1.141 146 N CA 0.817 53.881 53.050 0.023 0.000 0.851 146 N CB -0.412 38.088 38.487 0.021 0.000 0.976 146 N HN 0.843 nan 8.380 nan 0.000 0.465 151 M N 3.931 123.561 119.600 0.050 0.000 2.211 151 M HA 0.348 4.828 4.480 0.000 0.000 0.356 151 M C -1.750 174.590 176.300 0.067 0.000 1.216 151 M CA -1.985 53.355 55.300 0.067 0.000 1.134 151 M CB 0.480 33.120 32.600 0.068 0.000 1.564 151 M HN 0.274 nan 8.290 nan 0.000 0.463 152 P HA 0.258 nan 4.420 nan 0.000 0.276 152 P C 0.297 177.658 177.300 0.101 0.000 1.252 152 P CA -0.135 63.010 63.100 0.075 0.000 0.802 152 P CB 0.454 32.186 31.700 0.053 0.000 1.035 153 T N -2.438 112.158 114.554 0.069 0.000 3.044 153 T HA 0.158 4.509 4.350 0.000 0.000 0.255 153 T C 1.035 175.786 174.700 0.085 0.000 1.073 153 T CA 0.388 62.528 62.100 0.067 0.000 1.125 153 T CB -0.500 68.393 68.868 0.041 0.000 0.908 153 T HN 0.411 nan 8.240 nan 0.000 0.480 154 V N -1.092 118.834 119.914 0.020 0.000 3.126 154 V HA 0.759 4.880 4.120 0.000 0.000 0.314 154 V C -0.274 175.640 176.094 -0.299 0.000 1.138 154 V CA -1.969 60.233 62.300 -0.163 0.000 1.034 154 V CB 1.378 32.949 31.823 -0.420 0.000 1.075 154 V HN 0.167 nan 8.190 nan 0.000 0.442 155 L N 2.556 123.377 121.223 -0.669 0.000 2.513 155 L HA 0.309 4.650 4.340 0.000 0.000 0.272 155 L C 0.219 176.756 176.870 -0.555 0.000 1.187 155 L CA 0.940 55.149 54.840 -1.052 0.000 0.895 155 L CB -0.082 41.358 42.059 -1.031 0.000 1.147 155 L HN 0.813 nan 8.230 nan 0.000 0.483 156 Q N 3.958 123.481 119.800 -0.460 0.000 2.214 156 Q HA 0.431 4.771 4.340 0.000 0.000 0.251 156 Q C -0.985 174.909 176.000 -0.177 0.000 0.936 156 Q CA -0.263 55.405 55.803 -0.225 0.000 0.894 156 Q CB 1.831 30.484 28.738 -0.143 0.000 1.252 156 Q HN 0.754 nan 8.270 nan 0.000 0.448 157 c N 0.979 119.523 118.600 -0.093 0.000 2.698 157 c HA 0.831 5.401 4.570 0.000 0.000 0.309 157 c C -0.567 173.511 174.090 -0.019 0.000 1.186 157 c CA -0.554 55.746 56.329 -0.049 0.000 1.474 157 c CB 1.803 44.292 42.510 -0.034 0.000 2.020 157 c HN 0.632 nan 8.230 nan 0.000 0.474 158 V N 3.845 123.758 119.914 -0.001 0.000 3.147 158 V HA 0.549 4.670 4.120 0.000 0.000 0.299 158 V C -1.480 174.624 176.094 0.017 0.000 1.302 158 V CA -0.473 61.833 62.300 0.011 0.000 1.015 158 V CB 2.719 34.553 31.823 0.018 0.000 1.086 158 V HN 0.981 nan 8.190 nan 0.000 0.437 159 N N 1.677 120.388 118.700 0.017 0.000 2.362 159 N HA 0.814 5.554 4.740 0.000 0.000 0.298 159 N C -1.114 174.407 175.510 0.019 0.000 1.048 159 N CA -0.354 52.704 53.050 0.015 0.000 0.858 159 N CB 2.107 40.602 38.487 0.013 0.000 1.218 159 N HN 0.722 nan 8.380 nan 0.000 0.488 160 V N -1.393 118.528 119.914 0.011 0.000 2.971 160 V HA 0.741 4.861 4.120 0.000 0.000 0.309 160 V C -0.459 175.643 176.094 0.014 0.000 1.130 160 V CA -0.830 61.483 62.300 0.023 0.000 0.964 160 V CB 1.846 33.693 31.823 0.039 0.000 1.029 160 V HN 0.539 nan 8.190 nan 0.000 0.427 161 S N 1.514 117.231 115.700 0.029 0.000 2.593 161 S HA 0.702 5.172 4.470 0.000 0.000 0.297 161 S C -0.109 174.522 174.600 0.052 0.000 1.112 161 S CA -0.644 57.572 58.200 0.027 0.000 1.043 161 S CB 1.786 64.999 63.200 0.023 0.000 1.054 161 S HN 0.841 nan 8.310 nan 0.000 0.516 162 V N 2.767 122.713 119.914 0.054 0.000 2.673 162 V HA 0.107 4.227 4.120 0.000 0.000 0.303 162 V C 0.226 176.373 176.094 0.089 0.000 1.046 162 V CA -0.076 62.287 62.300 0.106 0.000 1.126 162 V CB 0.540 32.399 31.823 0.061 0.000 0.934 162 V HN 0.639 nan 8.190 nan 0.000 0.487 163 V N 4.472 124.458 119.914 0.120 0.000 2.716 163 V HA 0.392 4.512 4.120 0.000 0.000 0.304 163 V C 0.516 176.654 176.094 0.073 0.000 1.053 163 V CA -0.476 61.875 62.300 0.085 0.000 0.984 163 V CB 2.082 33.961 31.823 0.093 0.000 1.021 163 V HN 1.063 nan 8.190 nan 0.000 0.467 164 S N 1.532 117.254 115.700 0.038 0.000 2.579 164 S HA 0.107 4.577 4.470 0.000 0.000 0.275 164 S C 1.013 175.613 174.600 -0.000 0.000 1.345 164 S CA 0.112 58.322 58.200 0.016 0.000 1.031 164 S CB 0.775 63.974 63.200 -0.001 0.000 0.892 164 S HN 0.856 nan 8.310 nan 0.000 0.529 165 E N 0.988 121.180 120.200 -0.014 0.000 2.085 165 E HA -0.274 4.076 4.350 0.000 0.000 0.194 165 E C 1.884 178.396 176.600 -0.146 0.000 0.994 165 E CA 1.641 57.999 56.400 -0.069 0.000 0.801 165 E CB -0.203 29.474 29.700 -0.038 0.000 0.743 165 E HN 0.912 nan 8.360 nan 0.000 0.453 166 E N -0.085 120.063 120.200 -0.087 0.000 2.012 166 E HA -0.216 4.134 4.350 0.000 0.000 0.197 166 E C 2.142 178.691 176.600 -0.086 0.000 1.007 166 E CA 1.897 58.245 56.400 -0.087 0.000 0.816 166 E CB -0.074 29.598 29.700 -0.048 0.000 0.762 166 E HN 0.174 nan 8.360 nan 0.000 0.451 167 V N 1.017 120.903 119.914 -0.047 0.000 2.324 167 V HA -0.358 3.762 4.120 0.000 0.000 0.250 167 V C 2.673 178.754 176.094 -0.022 0.000 1.060 167 V CA 1.802 64.087 62.300 -0.025 0.000 1.042 167 V CB -0.668 31.156 31.823 0.001 0.000 0.650 167 V HN 0.638 nan 8.190 nan 0.000 0.450 168 c N 0.884 119.457 118.600 -0.045 0.000 2.413 168 c HA -0.178 4.392 4.570 0.000 0.000 0.278 168 c C 3.398 177.416 174.090 -0.119 0.000 1.224 168 c CA 1.817 58.137 56.329 -0.016 0.000 1.732 168 c CB -1.071 41.415 42.510 -0.040 0.000 2.050 168 c HN 0.780 nan 8.230 nan 0.000 0.463 169 S N 0.279 115.686 115.700 -0.488 0.000 2.399 169 S HA -0.177 4.293 4.470 0.000 0.000 0.231 169 S C 1.745 176.290 174.600 -0.091 0.000 1.022 169 S CA 1.630 59.497 58.200 -0.556 0.000 0.983 169 S CB -0.547 62.219 63.200 -0.724 0.000 0.803 169 S HN 0.774 nan 8.310 nan 0.000 0.480 170 K N 0.828 121.188 120.400 -0.068 0.000 2.076 170 K HA 0.262 4.583 4.320 0.000 0.000 0.204 170 K C 2.099 178.702 176.600 0.005 0.000 1.051 170 K CA 0.789 57.067 56.287 -0.014 0.000 0.949 170 K CB -0.373 32.112 32.500 -0.025 0.000 0.726 170 K HN 0.278 nan 8.250 nan 0.000 0.443 171 L N -0.095 121.130 121.223 0.004 0.000 2.191 171 L HA -0.177 4.164 4.340 0.000 0.000 0.212 171 L C 1.116 177.905 176.870 -0.135 0.000 1.103 171 L CA 1.338 56.138 54.840 -0.067 0.000 0.769 171 L CB 0.051 42.073 42.059 -0.062 0.000 0.908 171 L HN 0.247 nan 8.230 nan 0.000 0.438 172 Y N -1.972 118.371 120.300 0.072 0.000 2.588 172 Y HA 0.139 4.689 4.550 -0.000 0.000 0.247 172 Y C 0.637 176.637 175.900 0.168 0.000 1.157 172 Y CA -1.087 57.101 58.100 0.147 0.000 1.215 172 Y CB 0.315 38.913 38.460 0.229 0.000 1.245 172 Y HN 0.007 nan 8.280 nan 0.000 0.534 173 D N 2.424 122.963 120.400 0.232 0.000 2.506 173 D HA -0.038 4.602 4.640 0.000 0.000 0.234 173 D C -1.649 174.732 176.300 0.135 0.000 1.143 173 D CA -0.471 53.638 54.000 0.182 0.000 0.871 173 D CB 1.401 42.264 40.800 0.105 0.000 1.190 173 D HN 0.147 nan 8.370 nan 0.000 0.459 174 P HA 0.141 nan 4.420 nan 0.000 0.268 174 P C 1.408 178.792 177.300 0.140 0.000 1.329 174 P CA -0.056 63.119 63.100 0.125 0.000 0.899 174 P CB 0.363 32.106 31.700 0.072 0.000 1.378 175 L N -1.109 120.215 121.223 0.169 0.000 2.376 175 L HA 0.004 4.344 4.340 0.000 0.000 0.219 175 L C 1.234 178.234 176.870 0.216 0.000 1.133 175 L CA 0.184 55.112 54.840 0.147 0.000 0.816 175 L CB -0.576 41.575 42.059 0.154 0.000 0.933 175 L HN 0.030 nan 8.230 nan 0.000 0.449 176 Y N 0.625 121.049 120.300 0.206 0.000 2.511 176 Y HA 0.130 4.680 4.550 -0.000 0.000 0.332 176 Y C 0.061 176.089 175.900 0.212 0.000 1.177 176 Y CA -0.227 57.993 58.100 0.200 0.000 1.422 176 Y CB 0.289 38.858 38.460 0.181 0.000 1.271 176 Y HN 0.044 nan 8.280 nan 0.000 0.550 177 H N 5.939 124.444 119.070 -0.941 0.000 2.928 177 H HA 0.396 4.952 4.556 0.000 0.000 0.371 177 H C -2.432 172.399 175.328 -0.829 0.000 1.186 177 H CA -2.589 53.054 56.048 -0.675 0.000 1.134 177 H CB 2.524 32.125 29.762 -0.268 0.000 1.824 177 H HN 0.370 nan 8.280 nan 0.000 0.554 178 P HA -0.069 nan 4.420 nan 0.000 0.231 178 P C 0.192 177.249 177.300 -0.405 0.000 1.158 178 P CA 1.446 64.178 63.100 -0.613 0.000 0.763 178 P CB 0.192 31.569 31.700 -0.537 0.000 0.805 179 S N -1.916 113.601 115.700 -0.305 0.000 2.679 179 S HA 0.277 4.747 4.470 0.000 0.000 0.233 179 S C 0.557 175.266 174.600 0.182 0.000 0.951 179 S CA -0.343 57.923 58.200 0.109 0.000 0.973 179 S CB -1.011 62.489 63.200 0.499 0.000 0.778 179 S HN 0.071 nan 8.310 nan 0.000 0.477 180 M N -0.222 119.403 119.600 0.043 0.000 2.618 180 M HA 0.864 5.344 4.480 0.000 0.000 0.281 180 M C -1.391 175.043 176.300 0.225 0.000 1.267 180 M CA -1.231 54.116 55.300 0.079 0.000 0.845 180 M CB 1.650 34.224 32.600 -0.045 0.000 1.732 180 M HN 0.139 nan 8.290 nan 0.000 0.461 181 F N -1.375 118.634 119.950 0.099 0.000 2.693 181 F HA 0.845 5.372 4.527 0.000 0.000 0.309 181 F C -1.852 174.021 175.800 0.121 0.000 1.129 181 F CA -1.096 56.990 58.000 0.143 0.000 0.948 181 F CB 0.938 40.003 39.000 0.109 0.000 1.315 181 F HN 0.755 nan 8.300 nan 0.000 0.447 182 c N 2.197 120.851 118.600 0.090 0.000 2.366 182 c HA 0.994 5.564 4.570 0.000 0.000 0.345 182 c C 0.081 174.268 174.090 0.162 0.000 1.209 182 c CA 0.005 56.354 56.329 0.034 0.000 2.050 182 c CB 0.575 43.133 42.510 0.080 0.000 2.359 182 c HN 1.111 nan 8.230 nan 0.000 0.527 183 A N 1.954 124.878 122.820 0.173 0.000 2.566 183 A HA 0.866 5.186 4.320 0.000 0.000 0.297 183 A C -0.076 177.606 177.584 0.163 0.000 1.059 183 A CA 0.499 52.633 52.037 0.160 0.000 0.691 183 A CB 0.782 19.804 19.000 0.038 0.000 1.282 183 A HN 2.490 nan 8.150 nan 0.000 0.401 184 G N 0.828 109.691 108.800 0.106 0.000 2.481 184 G HA2 0.493 4.454 3.960 0.000 0.000 0.230 184 G HA3 0.493 4.454 3.960 0.000 0.000 0.230 184 G C 1.342 176.290 174.900 0.080 0.000 1.210 184 G CA 1.215 46.370 45.100 0.091 0.000 0.936 184 G HN 2.985 nan 8.290 nan 0.000 0.583 185 G N -0.307 108.537 108.800 0.073 0.000 2.370 185 G HA2 0.294 4.254 3.960 0.000 0.000 0.268 185 G HA3 0.294 4.254 3.960 0.000 0.000 0.268 185 G C 0.859 175.785 174.900 0.044 0.000 1.122 185 G CA 1.363 46.499 45.100 0.061 0.000 0.963 185 G HN 2.895 nan 8.290 nan 0.000 0.500 186 D N -1.521 118.891 120.400 0.019 0.000 3.015 186 D HA -0.366 4.274 4.640 0.000 0.000 0.211 186 D C 0.918 177.231 176.300 0.022 0.000 1.178 186 D CA 2.192 56.204 54.000 0.019 0.000 0.905 186 D CB -1.477 39.334 40.800 0.019 0.000 1.057 186 D HN 1.579 nan 8.370 nan 0.000 0.375 187 Q N -1.492 118.323 119.800 0.025 0.000 2.457 187 Q HA -0.258 4.082 4.340 0.000 0.000 0.283 187 Q C -0.760 175.259 176.000 0.031 0.000 1.234 187 Q CA 1.483 57.303 55.803 0.027 0.000 0.877 187 Q CB -1.091 27.661 28.738 0.023 0.000 1.250 187 Q HN 0.599 nan 8.270 nan 0.000 0.481 188 K N 0.987 121.408 120.400 0.035 0.000 2.227 188 K HA 0.459 4.779 4.320 0.000 0.000 0.280 188 K C -0.389 176.243 176.600 0.054 0.000 1.041 188 K CA -0.381 55.929 56.287 0.038 0.000 0.905 188 K CB 1.268 33.789 32.500 0.034 0.000 1.068 188 K HN 0.116 nan 8.250 nan 0.000 0.470 189 D N 0.400 120.835 120.400 0.058 0.000 2.725 189 D HA 0.160 4.800 4.640 0.000 0.000 0.292 189 D C -0.806 175.540 176.300 0.076 0.000 1.288 189 D CA -0.406 53.641 54.000 0.078 0.000 0.784 189 D CB 1.123 41.961 40.800 0.063 0.000 1.308 189 D HN 0.338 nan 8.370 nan 0.000 0.429 190 S N -0.432 115.321 115.700 0.088 0.000 2.632 190 S HA 0.759 5.229 4.470 0.000 0.000 0.267 190 S C -0.141 174.482 174.600 0.039 0.000 1.193 190 S CA -0.513 57.728 58.200 0.067 0.000 1.003 190 S CB 1.156 64.393 63.200 0.063 0.000 1.073 190 S HN 0.784 nan 8.310 nan 0.000 0.553 191 C N -0.367 118.957 119.300 0.041 0.000 3.167 191 C HA 0.352 4.812 4.460 0.000 0.000 0.348 191 C C -1.630 173.402 174.990 0.070 0.000 1.394 191 C CA -0.988 58.058 59.018 0.048 0.000 1.204 191 C CB -0.206 27.563 27.740 0.049 0.000 1.467 191 C HN 0.968 nan 8.230 nan 0.000 0.446 192 N N 0.979 119.726 118.700 0.078 0.000 2.359 192 N HA 0.404 5.144 4.740 0.000 0.000 0.261 192 N C 0.911 176.489 175.510 0.113 0.000 1.267 192 N CA 2.136 55.246 53.050 0.101 0.000 0.864 192 N CB 0.271 38.812 38.487 0.091 0.000 1.063 192 N HN 1.482 nan 8.380 nan 0.000 0.474 193 G N 1.321 110.204 108.800 0.139 0.000 2.195 193 G HA2 -0.221 3.739 3.960 0.000 0.000 0.224 193 G HA3 -0.221 3.739 3.960 0.000 0.000 0.224 193 G C 0.265 175.247 174.900 0.137 0.000 0.990 193 G CA -0.044 45.142 45.100 0.143 0.000 0.639 193 G HN 0.583 nan 8.290 nan 0.000 0.514 194 D N 0.861 121.333 120.400 0.120 0.000 2.398 194 D HA 0.261 4.901 4.640 0.000 0.000 0.210 194 D C 1.078 177.437 176.300 0.098 0.000 1.094 194 D CA 0.336 54.400 54.000 0.106 0.000 0.839 194 D CB 0.475 41.327 40.800 0.085 0.000 0.963 194 D HN 0.293 nan 8.370 nan 0.000 0.506 195 S N -0.251 115.517 115.700 0.112 0.000 2.558 195 S HA 0.297 4.768 4.470 0.000 0.000 0.293 195 S C 1.584 176.192 174.600 0.013 0.000 1.292 195 S CA 0.874 59.132 58.200 0.096 0.000 1.063 195 S CB 0.868 64.165 63.200 0.162 0.000 0.831 195 S HN 0.488 nan 8.310 nan 0.000 0.499 196 G N 2.308 111.109 108.800 0.003 0.000 2.212 196 G HA2 -0.215 3.745 3.960 0.000 0.000 0.266 196 G HA3 -0.215 3.745 3.960 0.000 0.000 0.266 196 G C 0.481 175.416 174.900 0.059 0.000 0.978 196 G CA 0.038 45.137 45.100 -0.003 0.000 0.632 196 G HN 1.143 nan 8.290 nan 0.000 0.537 197 G N 0.711 109.564 108.800 0.089 0.000 2.664 197 G HA2 0.504 4.464 3.960 0.000 0.000 0.242 197 G HA3 0.504 4.464 3.960 0.000 0.000 0.242 197 G C -1.711 173.276 174.900 0.147 0.000 1.225 197 G CA 0.029 45.199 45.100 0.118 0.000 0.849 197 G HN 0.395 nan 8.290 nan 0.000 0.581 198 P HA 0.346 nan 4.420 nan 0.000 0.286 198 P C -1.104 176.254 177.300 0.097 0.000 1.261 198 P CA -0.617 62.560 63.100 0.127 0.000 0.821 198 P CB 2.042 33.834 31.700 0.154 0.000 1.013 199 L N 4.044 125.294 121.223 0.044 0.000 2.415 199 L HA 0.402 4.742 4.340 0.000 0.000 0.268 199 L C -0.931 175.914 176.870 -0.041 0.000 0.984 199 L CA -0.674 54.140 54.840 -0.044 0.000 0.853 199 L CB 0.627 42.569 42.059 -0.196 0.000 1.215 199 L HN 0.142 nan 8.230 nan 0.000 0.419 200 I N 3.745 124.287 120.570 -0.047 0.000 2.385 200 I HA 0.364 4.534 4.170 0.000 0.000 0.294 200 I C -0.374 175.718 176.117 -0.040 0.000 0.988 200 I CA -0.500 60.754 61.300 -0.077 0.000 1.265 200 I CB 1.165 39.107 38.000 -0.097 0.000 1.388 200 I HN 0.572 nan 8.210 nan 0.000 0.480 201 c N 4.572 123.156 118.600 -0.026 0.000 2.407 201 c HA 0.335 4.905 4.570 0.000 0.000 0.328 201 c C 0.509 174.627 174.090 0.046 0.000 1.137 201 c CA -0.807 55.514 56.329 -0.014 0.000 1.390 201 c CB -0.712 41.760 42.510 -0.062 0.000 1.989 201 c HN 0.987 nan 8.230 nan 0.000 0.432 202 N N 2.702 121.428 118.700 0.044 0.000 2.738 202 N HA -0.125 4.615 4.740 0.000 0.000 0.249 202 N C 0.463 176.068 175.510 0.159 0.000 1.047 202 N CA 0.883 53.986 53.050 0.088 0.000 0.707 202 N CB -0.854 37.683 38.487 0.084 0.000 0.937 202 N HN 1.446 nan 8.380 nan 0.000 0.545 209 L N 2.452 123.639 121.223 -0.060 0.000 2.325 209 L HA 0.344 4.684 4.340 0.000 0.000 0.284 209 L C 0.693 177.563 176.870 0.001 0.000 1.089 209 L CA 0.473 55.252 54.840 -0.102 0.000 0.836 209 L CB 0.980 42.973 42.059 -0.109 0.000 1.184 209 L HN 0.799 nan 8.230 nan 0.000 0.444 210 Q N 3.489 123.287 119.800 -0.002 0.000 2.324 210 Q HA 0.411 4.751 4.340 0.000 0.000 0.207 210 Q C 0.474 176.552 176.000 0.130 0.000 0.928 210 Q CA 0.871 56.663 55.803 -0.018 0.000 0.890 210 Q CB 0.545 29.222 28.738 -0.102 0.000 1.001 210 Q HN 0.831 nan 8.270 nan 0.000 0.517 211 G N -1.203 107.734 108.800 0.229 0.000 2.663 211 G HA2 0.569 4.529 3.960 0.000 0.000 0.299 211 G HA3 0.569 4.529 3.960 0.000 0.000 0.299 211 G C -1.912 173.147 174.900 0.265 0.000 1.372 211 G CA -0.810 44.514 45.100 0.373 0.000 0.781 211 G HN 0.073 nan 8.290 nan 0.000 0.491 212 L N 0.289 121.685 121.223 0.289 0.000 2.365 212 L HA 0.474 4.814 4.340 0.000 0.000 0.273 212 L C 0.084 177.106 176.870 0.254 0.000 1.000 212 L CA -1.185 53.793 54.840 0.230 0.000 0.819 212 L CB 2.370 44.511 42.059 0.137 0.000 1.284 212 L HN 0.282 nan 8.230 nan 0.000 0.418 213 V N 2.098 122.144 119.914 0.221 0.000 2.452 213 V HA -0.058 4.062 4.120 0.000 0.000 0.286 213 V C 0.853 176.938 176.094 -0.016 0.000 0.995 213 V CA 0.793 63.097 62.300 0.006 0.000 1.116 213 V CB 0.664 32.527 31.823 0.068 0.000 0.954 213 V HN 0.975 nan 8.190 nan 0.000 0.473 214 S N 4.544 120.157 115.700 -0.144 0.000 2.783 214 S HA 0.471 4.941 4.470 0.000 0.000 0.205 214 S C 0.109 174.816 174.600 0.179 0.000 0.910 214 S CA 0.402 58.664 58.200 0.104 0.000 0.861 214 S CB 0.343 63.573 63.200 0.049 0.000 0.830 214 S HN 0.746 nan 8.310 nan 0.000 0.630 215 F N -1.490 118.350 119.950 -0.183 0.000 2.985 215 F HA 0.805 5.332 4.527 -0.000 0.000 0.322 215 F C -0.412 175.282 175.800 -0.176 0.000 1.187 215 F CA -0.308 57.600 58.000 -0.152 0.000 0.910 215 F CB 0.977 39.894 39.000 -0.139 0.000 1.411 215 F HN 0.435 nan 8.300 nan 0.000 0.492 216 G N 0.693 109.615 108.800 0.204 0.000 2.387 216 G HA2 0.393 4.353 3.960 0.000 0.000 0.294 216 G HA3 0.393 4.353 3.960 0.000 0.000 0.294 216 G C -2.196 172.872 174.900 0.281 0.000 1.509 216 G CA -1.330 43.866 45.100 0.160 0.000 0.806 216 G HN 0.759 nan 8.290 nan 0.000 0.546 217 K N -0.462 120.106 120.400 0.280 0.000 2.336 217 K HA 0.539 4.859 4.320 0.000 0.000 0.262 217 K C 0.338 176.996 176.600 0.097 0.000 0.992 217 K CA 0.546 56.928 56.287 0.159 0.000 0.927 217 K CB 0.983 33.532 32.500 0.081 0.000 0.956 217 K HN 0.813 nan 8.250 nan 0.000 0.495 218 A N 2.523 125.383 122.820 0.068 0.000 2.401 218 A HA 0.516 4.836 4.320 0.000 0.000 0.310 218 A C -2.040 175.565 177.584 0.035 0.000 1.075 218 A CA -1.401 50.666 52.037 0.050 0.000 0.746 218 A CB 0.686 19.714 19.000 0.047 0.000 1.277 218 A HN 0.621 nan 8.150 nan 0.000 0.425 219 P HA 0.132 nan 4.420 nan 0.000 0.323 219 P C 1.060 178.383 177.300 0.038 0.000 1.435 219 P CA 0.881 64.001 63.100 0.033 0.000 0.853 219 P CB -0.325 31.392 31.700 0.027 0.000 2.066 220 G N -0.315 108.507 108.800 0.038 0.000 2.468 220 G HA2 -0.273 3.687 3.960 0.000 0.000 0.311 220 G HA3 -0.273 3.687 3.960 0.000 0.000 0.311 220 G C 0.186 175.104 174.900 0.030 0.000 0.942 220 G CA 0.563 45.684 45.100 0.035 0.000 0.893 220 G HN 0.614 nan 8.290 nan 0.000 0.513 221 Q N -1.002 118.816 119.800 0.030 0.000 2.293 221 Q HA 0.475 4.815 4.340 0.000 0.000 0.251 221 Q C 0.532 176.545 176.000 0.022 0.000 0.930 221 Q CA -0.851 54.965 55.803 0.022 0.000 0.893 221 Q CB 1.996 30.744 28.738 0.017 0.000 1.215 221 Q HN 0.110 nan 8.270 nan 0.000 0.425 222 V N 1.931 121.855 119.914 0.016 0.000 2.585 222 V HA 0.137 4.257 4.120 0.000 0.000 0.296 222 V C 1.287 177.388 176.094 0.012 0.000 1.035 222 V CA 1.654 63.963 62.300 0.016 0.000 1.084 222 V CB 0.458 32.288 31.823 0.011 0.000 0.953 222 V HN 1.142 nan 8.190 nan 0.000 0.483 223 G N 3.918 112.728 108.800 0.016 0.000 2.179 223 G HA2 -0.197 3.763 3.960 0.000 0.000 0.260 223 G HA3 -0.197 3.763 3.960 0.000 0.000 0.260 223 G C -0.005 174.899 174.900 0.007 0.000 0.977 223 G CA 0.045 45.151 45.100 0.010 0.000 0.641 223 G HN 1.037 nan 8.290 nan 0.000 0.533 224 V N 2.104 122.030 119.914 0.021 0.000 2.327 224 V HA 0.430 4.550 4.120 0.000 0.000 0.272 224 V C -1.528 174.617 176.094 0.086 0.000 1.019 224 V CA -1.374 60.941 62.300 0.025 0.000 0.814 224 V CB 1.576 33.401 31.823 0.005 0.000 1.040 224 V HN 0.231 nan 8.190 nan 0.000 0.440 225 P HA 0.273 nan 4.420 nan 0.000 0.273 225 P C 0.324 177.704 177.300 0.133 0.000 1.250 225 P CA 0.241 63.424 63.100 0.138 0.000 0.793 225 P CB 1.211 32.998 31.700 0.145 0.000 1.011 226 G N -0.446 108.369 108.800 0.024 0.000 2.451 226 G HA2 0.499 4.459 3.960 0.000 0.000 0.303 226 G HA3 0.499 4.459 3.960 0.000 0.000 0.303 226 G C -0.803 173.811 174.900 -0.476 0.000 1.166 226 G CA -0.563 44.411 45.100 -0.210 0.000 0.884 226 G HN 0.340 nan 8.290 nan 0.000 0.514 227 V N 0.538 119.903 119.914 -0.916 0.000 2.532 227 V HA 0.517 4.637 4.120 0.000 0.000 0.295 227 V C -0.975 174.449 176.094 -1.117 0.000 1.041 227 V CA -0.527 61.123 62.300 -1.083 0.000 0.926 227 V CB 0.978 31.745 31.823 -1.761 0.000 0.992 227 V HN 0.623 nan 8.190 nan 0.000 0.457 228 Y N 0.306 120.170 120.300 -0.726 0.000 2.512 228 Y HA 0.449 4.999 4.550 0.000 0.000 0.348 228 Y C 0.666 176.340 175.900 -0.377 0.000 0.990 228 Y CA -0.859 56.896 58.100 -0.575 0.000 1.033 228 Y CB 1.964 39.923 38.460 -0.835 0.000 1.259 228 Y HN 0.554 nan 8.280 nan 0.000 0.461 229 T N 1.748 116.353 114.554 0.085 0.000 2.853 229 T HA -0.021 4.329 4.350 0.000 0.000 0.298 229 T C 0.217 175.177 174.700 0.434 0.000 0.978 229 T CA -0.214 62.011 62.100 0.208 0.000 1.152 229 T CB -0.076 68.886 68.868 0.157 0.000 0.914 229 T HN 0.392 nan 8.240 nan 0.000 0.539 230 N N 3.405 122.408 118.700 0.504 0.000 2.895 230 N HA 0.131 4.871 4.740 0.000 0.000 0.277 230 N C 1.178 176.901 175.510 0.355 0.000 1.185 230 N CA -0.321 53.040 53.050 0.518 0.000 1.106 230 N CB -0.493 38.221 38.487 0.378 0.000 1.422 230 N HN 0.552 nan 8.380 nan 0.000 0.521 231 L N 0.671 122.110 121.223 0.359 0.000 2.129 231 L HA -0.275 4.065 4.340 0.000 0.000 0.212 231 L C 2.530 179.503 176.870 0.173 0.000 1.087 231 L CA 1.006 56.046 54.840 0.334 0.000 0.757 231 L CB -0.828 41.374 42.059 0.238 0.000 0.896 231 L HN 0.632 nan 8.230 nan 0.000 0.434 232 c N -0.716 117.903 118.600 0.032 0.000 2.400 232 c HA -0.117 4.453 4.570 0.000 0.000 0.291 232 c C 2.386 176.421 174.090 -0.091 0.000 1.372 232 c CA 0.249 56.548 56.329 -0.050 0.000 1.800 232 c CB -0.806 41.629 42.510 -0.126 0.000 1.869 232 c HN 0.370 nan 8.230 nan 0.000 0.533 233 K N 0.064 120.347 120.400 -0.196 0.000 2.379 233 K HA 0.183 4.503 4.320 0.000 0.000 0.194 233 K C 0.390 176.600 176.600 -0.651 0.000 1.031 233 K CA 0.644 56.628 56.287 -0.506 0.000 1.037 233 K CB -0.167 31.863 32.500 -0.783 0.000 0.824 233 K HN 0.666 nan 8.250 nan 0.000 0.516 234 F N 0.733 120.731 119.950 0.081 0.000 2.735 234 F HA 0.077 4.604 4.527 0.001 0.000 0.304 234 F C 1.804 177.729 175.800 0.209 0.000 1.119 234 F CA -0.250 57.852 58.000 0.170 0.000 1.280 234 F CB -0.190 38.915 39.000 0.175 0.000 0.994 234 F HN -0.103 nan 8.300 nan 0.000 0.520 235 T N -2.134 112.549 114.554 0.216 0.000 2.622 235 T HA -0.296 4.054 4.350 0.000 0.000 0.266 235 T C 1.857 176.647 174.700 0.151 0.000 1.047 235 T CA 1.852 64.044 62.100 0.154 0.000 1.159 235 T CB -0.476 68.435 68.868 0.071 0.000 0.863 235 T HN 0.427 nan 8.240 nan 0.000 0.422 236 E N -0.102 120.181 120.200 0.138 0.000 2.070 236 E HA -0.222 4.129 4.350 0.000 0.000 0.197 236 E C 1.944 178.641 176.600 0.163 0.000 1.004 236 E CA 1.578 58.049 56.400 0.118 0.000 0.805 236 E CB -0.432 29.333 29.700 0.109 0.000 0.744 236 E HN 0.742 nan 8.360 nan 0.000 0.451 237 W N 1.118 122.474 121.300 0.095 0.000 2.355 237 W HA -0.127 4.534 4.660 0.000 0.000 0.309 237 W C 1.903 178.427 176.519 0.008 0.000 1.206 237 W CA 1.812 59.204 57.345 0.079 0.000 1.284 237 W CB -0.309 29.276 29.460 0.207 0.000 1.145 237 W HN 0.059 nan 8.180 nan 0.000 0.502 238 I N 0.510 121.205 120.570 0.209 0.000 2.264 238 I HA -0.303 3.867 4.170 0.000 0.000 0.248 238 I C 2.245 178.168 176.117 -0.323 0.000 1.111 238 I CA 1.760 62.990 61.300 -0.115 0.000 1.382 238 I CB -0.671 37.381 38.000 0.087 0.000 1.060 238 I HN 0.039 nan 8.210 nan 0.000 0.418 239 E N 1.421 121.517 120.200 -0.174 0.000 2.008 239 E HA -0.220 4.130 4.350 0.000 0.000 0.191 239 E C 2.085 178.530 176.600 -0.258 0.000 0.986 239 E CA 1.308 57.598 56.400 -0.184 0.000 0.807 239 E CB -0.163 29.492 29.700 -0.074 0.000 0.766 239 E HN 0.180 nan 8.360 nan 0.000 0.450 240 K N -0.726 119.542 120.400 -0.220 0.000 2.293 240 K HA -0.170 4.151 4.320 0.000 0.000 0.204 240 K C 1.655 178.051 176.600 -0.339 0.000 1.045 240 K CA 1.756 57.912 56.287 -0.218 0.000 0.933 240 K CB -0.104 32.306 32.500 -0.150 0.000 0.736 240 K HN 0.127 nan 8.250 nan 0.000 0.463 241 T N -0.466 113.746 114.554 -0.570 0.000 2.837 241 T HA -0.030 4.320 4.350 0.000 0.000 0.248 241 T C 1.731 176.000 174.700 -0.718 0.000 1.033 241 T CA 0.918 62.597 62.100 -0.700 0.000 1.150 241 T CB -0.058 68.109 68.868 -1.168 0.000 0.865 241 T HN -0.044 nan 8.240 nan 0.000 0.425 242 V N 1.584 120.922 119.914 -0.960 0.000 2.332 242 V HA -0.197 3.923 4.120 0.000 0.000 0.248 242 V C 2.453 178.278 176.094 -0.448 0.000 1.055 242 V CA 1.811 63.361 62.300 -1.250 0.000 1.038 242 V CB -0.509 30.645 31.823 -1.114 0.000 0.651 242 V HN 0.343 nan 8.190 nan 0.000 0.450 243 Q N 0.075 119.704 119.800 -0.285 0.000 1.669 243 Q HA 0.248 4.588 4.340 0.000 0.000 0.410 243 Q C 1.269 177.245 176.000 -0.040 0.000 0.936 243 Q CA 1.249 56.997 55.803 -0.092 0.000 0.895 243 Q CB -0.811 27.880 28.738 -0.077 0.000 0.941 243 Q HN 0.579 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 -0.043 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486