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 2ccm_1_B DATA FIRST_RESID 2 DATA SEQUENCE AAHQLSDFQR NKILRVFNTF YDCNHDGVIE WDDFELAIKK ICNLHSWPTD DATA SEQUENCE GKKHNEARAT LKLIWDGLRK YADENEDEQV TKEEWLKMWA ECVKSVEKGE DATA SEQUENCE SLPEWLTKYM NFMFDVNDTS GDNIIDKHEY STVYMSYGIP KSDCDAAFDT DATA SEQUENCE LSDGGKTMVT REIFARLWTE YFVSNDRGAK GNHLFGTLKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.614 177.584 0.051 0.000 1.274 2 A CA 0.000 52.058 52.037 0.035 0.000 0.836 2 A CB 0.000 19.018 19.000 0.031 0.000 0.831 3 A N 0.009 122.864 122.820 0.058 0.000 2.296 3 A HA 0.605 4.925 4.320 -0.001 0.000 0.264 3 A C 0.272 177.925 177.584 0.115 0.000 1.097 3 A CA 0.224 52.312 52.037 0.085 0.000 0.811 3 A CB -0.101 18.941 19.000 0.069 0.000 1.072 3 A HN 0.858 nan 8.150 nan 0.000 0.495 4 H N -1.288 117.796 119.070 0.022 0.000 2.850 4 H HA 0.536 5.092 4.556 -0.001 0.000 0.297 4 H C -0.367 174.978 175.328 0.028 0.000 1.508 4 H CA -0.285 55.778 56.048 0.025 0.000 1.513 4 H CB 1.659 31.434 29.762 0.021 0.000 1.803 4 H HN 0.705 nan 8.280 nan 0.000 0.830 5 Q N -0.463 119.188 119.800 -0.248 0.000 2.101 5 Q HA 0.193 4.533 4.340 -0.001 0.000 0.443 5 Q C -0.454 175.531 176.000 -0.024 0.000 0.448 5 Q CA -0.463 55.312 55.803 -0.046 0.000 1.006 5 Q CB 0.541 29.250 28.738 -0.048 0.000 0.970 5 Q HN 0.585 nan 8.270 nan 0.000 0.268 6 L N 3.154 124.351 121.223 -0.043 0.000 2.742 6 L HA -0.084 4.255 4.340 -0.001 0.000 0.297 6 L C 0.856 177.737 176.870 0.018 0.000 1.238 6 L CA 0.458 55.290 54.840 -0.014 0.000 0.895 6 L CB -0.446 41.595 42.059 -0.030 0.000 1.166 6 L HN 0.540 nan 8.230 nan 0.000 0.494 7 S N 1.305 117.025 115.700 0.032 0.000 2.632 7 S HA 0.126 4.595 4.470 -0.001 0.000 0.267 7 S C 0.766 175.393 174.600 0.045 0.000 1.276 7 S CA -0.850 57.384 58.200 0.056 0.000 0.998 7 S CB 1.641 64.892 63.200 0.085 0.000 0.953 7 S HN 0.593 nan 8.310 nan 0.000 0.547 8 D N 0.388 120.824 120.400 0.061 0.000 2.149 8 D HA -0.097 4.543 4.640 -0.001 0.000 0.198 8 D C 1.405 177.747 176.300 0.071 0.000 0.990 8 D CA 1.139 55.171 54.000 0.053 0.000 0.839 8 D CB -0.378 40.456 40.800 0.056 0.000 0.948 8 D HN 0.625 nan 8.370 nan 0.000 0.460 9 F N 1.806 121.722 119.950 -0.058 0.000 2.095 9 F HA -0.205 4.322 4.527 -0.001 0.000 0.298 9 F C 2.342 178.062 175.800 -0.133 0.000 1.104 9 F CA 1.594 59.540 58.000 -0.090 0.000 1.232 9 F CB -0.436 38.509 39.000 -0.092 0.000 0.987 9 F HN -0.060 nan 8.300 nan 0.000 0.475 10 Q N -0.117 119.529 119.800 -0.258 0.000 2.050 10 Q HA -0.190 4.150 4.340 -0.001 0.000 0.202 10 Q C 2.375 178.208 176.000 -0.278 0.000 0.980 10 Q CA 1.811 57.397 55.803 -0.363 0.000 0.840 10 Q CB -0.287 28.349 28.738 -0.170 0.000 0.898 10 Q HN 0.425 nan 8.270 nan 0.000 0.424 11 R N 0.530 120.948 120.500 -0.137 0.000 2.091 11 R HA -0.129 4.211 4.340 -0.001 0.000 0.238 11 R C 1.899 178.150 176.300 -0.082 0.000 1.136 11 R CA 1.699 57.754 56.100 -0.076 0.000 0.959 11 R CB -0.302 29.985 30.300 -0.022 0.000 0.856 11 R HN 0.383 nan 8.270 nan 0.000 0.437 12 N N 0.294 118.928 118.700 -0.110 0.000 2.120 12 N HA -0.143 4.597 4.740 -0.001 0.000 0.188 12 N C 1.605 177.045 175.510 -0.118 0.000 1.024 12 N CA 0.906 53.908 53.050 -0.080 0.000 0.852 12 N CB 0.027 38.479 38.487 -0.058 0.000 1.003 12 N HN 0.161 nan 8.380 nan 0.000 0.424 13 K N 0.887 121.097 120.400 -0.316 0.000 2.032 13 K HA -0.093 4.227 4.320 -0.001 0.000 0.209 13 K C 1.976 178.487 176.600 -0.149 0.000 1.048 13 K CA 1.045 57.076 56.287 -0.427 0.000 0.927 13 K CB -0.140 31.715 32.500 -1.076 0.000 0.712 13 K HN 0.198 nan 8.250 nan 0.000 0.441 14 I N 1.057 121.523 120.570 -0.173 0.000 2.315 14 I HA -0.272 3.898 4.170 -0.001 0.000 0.248 14 I C 2.148 178.482 176.117 0.360 0.000 1.117 14 I CA 1.023 62.333 61.300 0.016 0.000 1.404 14 I CB -0.145 37.760 38.000 -0.157 0.000 1.071 14 I HN 0.133 nan 8.210 nan 0.000 0.419 15 L N 0.180 121.537 121.223 0.224 0.000 2.141 15 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 15 L C 2.730 179.741 176.870 0.235 0.000 1.094 15 L CA 1.114 56.086 54.840 0.220 0.000 0.763 15 L CB -0.486 41.625 42.059 0.086 0.000 0.908 15 L HN 0.203 nan 8.230 nan 0.000 0.437 16 R N -0.211 120.416 120.500 0.212 0.000 2.096 16 R HA -0.135 4.204 4.340 -0.001 0.000 0.235 16 R C 2.145 178.632 176.300 0.311 0.000 1.127 16 R CA 1.267 57.499 56.100 0.221 0.000 0.968 16 R CB -0.064 30.374 30.300 0.229 0.000 0.861 16 R HN 0.153 nan 8.270 nan 0.000 0.440 17 V N 0.651 120.812 119.914 0.412 0.000 2.358 17 V HA -0.217 3.903 4.120 -0.001 0.000 0.246 17 V C 1.935 178.259 176.094 0.382 0.000 1.047 17 V CA 1.776 64.384 62.300 0.514 0.000 1.035 17 V CB -0.652 31.521 31.823 0.582 0.000 0.658 17 V HN 0.306 nan 8.190 nan 0.000 0.452 18 F N 1.772 121.727 119.950 0.008 0.000 2.043 18 F HA -0.260 4.267 4.527 -0.001 0.000 0.297 18 F C 2.438 178.148 175.800 -0.149 0.000 1.121 18 F CA 2.313 60.062 58.000 -0.417 0.000 1.199 18 F CB -0.222 38.402 39.000 -0.627 0.000 0.968 18 F HN 0.185 nan 8.300 nan 0.000 0.478 19 N N -0.752 118.107 118.700 0.264 0.000 2.270 19 N HA -0.083 4.657 4.740 -0.001 0.000 0.181 19 N C 1.679 177.204 175.510 0.026 0.000 1.016 19 N CA 1.751 54.909 53.050 0.180 0.000 0.870 19 N CB -0.430 38.155 38.487 0.163 0.000 0.979 19 N HN 0.332 nan 8.380 nan 0.000 0.431 20 T N -0.590 113.918 114.554 -0.077 0.000 3.010 20 T HA 0.174 4.524 4.350 -0.001 0.000 0.252 20 T C 1.187 175.521 174.700 -0.610 0.000 1.047 20 T CA 0.527 62.381 62.100 -0.409 0.000 1.140 20 T CB 0.108 68.520 68.868 -0.759 0.000 0.885 20 T HN 0.093 nan 8.240 nan 0.000 0.464 21 F N -1.373 118.534 119.950 -0.072 0.000 2.637 21 F HA 0.394 4.920 4.527 -0.001 0.000 0.284 21 F C 1.570 177.279 175.800 -0.152 0.000 1.105 21 F CA -0.287 57.638 58.000 -0.125 0.000 1.356 21 F CB 0.109 39.011 39.000 -0.163 0.000 1.096 21 F HN 0.051 nan 8.300 nan 0.000 0.616 22 Y N -0.237 119.942 120.300 -0.201 0.000 2.353 22 Y HA 0.072 4.622 4.550 -0.001 0.000 0.294 22 Y C 0.921 176.432 175.900 -0.649 0.000 1.135 22 Y CA 0.444 58.250 58.100 -0.490 0.000 1.176 22 Y CB -0.036 38.027 38.460 -0.660 0.000 1.124 22 Y HN -0.231 nan 8.280 nan 0.000 0.537 23 D N -0.151 119.950 120.400 -0.499 0.000 2.619 23 D HA 0.078 4.718 4.640 -0.001 0.000 0.224 23 D C 0.673 176.712 176.300 -0.434 0.000 1.133 23 D CA 0.072 53.764 54.000 -0.514 0.000 1.017 23 D CB -0.291 40.200 40.800 -0.516 0.000 1.077 23 D HN 0.227 nan 8.370 nan 0.000 0.503 24 C N 1.663 120.676 119.300 -0.477 0.000 2.419 24 C HA -0.099 4.360 4.460 -0.001 0.000 0.281 24 C C 1.893 176.435 174.990 -0.746 0.000 1.336 24 C CA 0.672 59.379 59.018 -0.518 0.000 1.770 24 C CB -1.193 26.305 27.740 -0.402 0.000 1.929 24 C HN 0.690 nan 8.230 nan 0.000 0.509 25 N N -0.890 117.460 118.700 -0.584 0.000 2.270 25 N HA -0.023 4.716 4.740 -0.001 0.000 0.198 25 N C 0.312 175.594 175.510 -0.379 0.000 1.117 25 N CA 0.223 52.985 53.050 -0.481 0.000 0.845 25 N CB -0.806 37.528 38.487 -0.255 0.000 0.980 25 N HN 0.548 nan 8.380 nan 0.000 0.486 26 H N -0.594 118.418 119.070 -0.097 0.000 2.899 26 H HA -0.128 4.428 4.556 -0.001 0.000 0.282 26 H C -0.419 174.898 175.328 -0.019 0.000 1.198 26 H CA 1.225 57.242 56.048 -0.053 0.000 1.140 26 H CB -2.101 27.633 29.762 -0.046 0.000 1.317 26 H HN 0.656 nan 8.280 nan 0.000 0.375 27 D N -0.410 120.009 120.400 0.033 0.000 2.340 27 D HA 0.239 4.879 4.640 -0.001 0.000 0.220 27 D C 1.905 178.256 176.300 0.084 0.000 1.039 27 D CA 0.870 54.897 54.000 0.046 0.000 0.866 27 D CB 0.047 40.853 40.800 0.010 0.000 0.913 27 D HN 0.596 nan 8.370 nan 0.000 0.523 28 G N -0.488 108.395 108.800 0.138 0.000 2.175 28 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.244 28 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.244 28 G C 0.166 175.264 174.900 0.330 0.000 0.982 28 G CA 0.321 45.559 45.100 0.231 0.000 0.641 28 G HN 1.003 nan 8.290 nan 0.000 0.527 29 V N -1.734 118.310 119.914 0.217 0.000 2.876 29 V HA 0.850 4.969 4.120 -0.001 0.000 0.312 29 V C 0.187 176.281 176.094 0.001 0.000 1.085 29 V CA -1.761 60.679 62.300 0.233 0.000 0.945 29 V CB 2.116 34.039 31.823 0.167 0.000 1.017 29 V HN 0.349 nan 8.190 nan 0.000 0.428 30 I N 2.606 123.177 120.570 0.001 0.000 2.331 30 I HA 0.620 4.790 4.170 -0.001 0.000 0.292 30 I C 0.190 176.313 176.117 0.010 0.000 0.998 30 I CA 0.014 61.236 61.300 -0.130 0.000 1.267 30 I CB 1.207 39.120 38.000 -0.146 0.000 1.386 30 I HN 0.807 nan 8.210 nan 0.000 0.476 31 E N 4.092 124.156 120.200 -0.226 0.000 2.433 31 E HA 0.104 4.454 4.350 -0.001 0.000 0.273 31 E C -0.157 176.044 176.600 -0.665 0.000 0.950 31 E CA -0.753 55.400 56.400 -0.411 0.000 0.796 31 E CB 1.831 31.450 29.700 -0.135 0.000 1.330 31 E HN 0.679 nan 8.360 nan 0.000 0.455 32 W N 1.692 122.364 121.300 -1.047 0.000 2.331 32 W HA -0.218 4.441 4.660 -0.000 0.000 0.291 32 W C 0.449 176.794 176.519 -0.289 0.000 1.214 32 W CA 1.769 58.645 57.345 -0.782 0.000 1.228 32 W CB 0.143 29.256 29.460 -0.579 0.000 1.135 32 W HN 0.655 nan 8.180 nan 0.000 0.537 33 D N 0.607 120.786 120.400 -0.368 0.000 2.182 33 D HA -0.203 4.437 4.640 -0.001 0.000 0.201 33 D C 1.657 177.684 176.300 -0.455 0.000 0.986 33 D CA 1.727 55.500 54.000 -0.379 0.000 0.847 33 D CB -0.639 40.043 40.800 -0.197 0.000 0.942 33 D HN 0.255 nan 8.370 nan 0.000 0.467 34 D N -0.530 119.591 120.400 -0.466 0.000 2.144 34 D HA -0.115 4.525 4.640 -0.001 0.000 0.200 34 D C 1.978 177.882 176.300 -0.660 0.000 0.978 34 D CA 0.536 54.213 54.000 -0.539 0.000 0.833 34 D CB -0.293 40.147 40.800 -0.599 0.000 0.961 34 D HN 0.281 nan 8.370 nan 0.000 0.470 35 F N 1.888 121.377 119.950 -0.768 0.000 2.216 35 F HA -0.095 4.432 4.527 -0.001 0.000 0.300 35 F C 2.515 177.806 175.800 -0.848 0.000 1.085 35 F CA 0.725 58.227 58.000 -0.830 0.000 1.326 35 F CB -0.182 38.160 39.000 -1.097 0.000 1.027 35 F HN -0.153 nan 8.300 nan 0.000 0.497 36 E N 0.420 120.113 120.200 -0.845 0.000 2.077 36 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 36 E C 2.437 178.862 176.600 -0.292 0.000 0.989 36 E CA 1.063 57.152 56.400 -0.518 0.000 0.800 36 E CB -0.595 28.840 29.700 -0.442 0.000 0.746 36 E HN 0.435 nan 8.360 nan 0.000 0.452 37 L N 0.426 121.457 121.223 -0.320 0.000 2.093 37 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 37 L C 2.583 179.332 176.870 -0.201 0.000 1.085 37 L CA 0.929 55.628 54.840 -0.236 0.000 0.755 37 L CB -0.493 41.405 42.059 -0.268 0.000 0.904 37 L HN 0.062 nan 8.230 nan 0.000 0.435 38 A N 0.513 123.185 122.820 -0.245 0.000 1.902 38 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 38 A C 2.194 179.752 177.584 -0.043 0.000 1.181 38 A CA 1.527 53.472 52.037 -0.153 0.000 0.623 38 A CB -0.656 18.224 19.000 -0.199 0.000 0.818 38 A HN 0.342 nan 8.150 nan 0.000 0.443 39 I N -0.449 120.093 120.570 -0.046 0.000 2.163 39 I HA -0.318 3.851 4.170 -0.001 0.000 0.243 39 I C 2.523 178.692 176.117 0.086 0.000 1.085 39 I CA 1.797 63.126 61.300 0.048 0.000 1.347 39 I CB -0.313 37.672 38.000 -0.025 0.000 1.044 39 I HN 0.293 nan 8.210 nan 0.000 0.408 40 K N 0.762 121.184 120.400 0.037 0.000 2.057 40 K HA -0.184 4.136 4.320 -0.001 0.000 0.207 40 K C 2.157 178.737 176.600 -0.034 0.000 1.049 40 K CA 1.328 57.637 56.287 0.036 0.000 0.931 40 K CB -0.115 32.379 32.500 -0.010 0.000 0.714 40 K HN 0.301 nan 8.250 nan 0.000 0.440 41 K N 0.690 121.035 120.400 -0.092 0.000 2.057 41 K HA -0.099 4.220 4.320 -0.001 0.000 0.207 41 K C 2.131 178.602 176.600 -0.215 0.000 1.049 41 K CA 1.227 57.411 56.287 -0.172 0.000 0.931 41 K CB -0.142 32.229 32.500 -0.215 0.000 0.714 41 K HN 0.122 nan 8.250 nan 0.000 0.440 42 I N 0.735 121.220 120.570 -0.142 0.000 2.226 42 I HA -0.343 3.827 4.170 -0.001 0.000 0.245 42 I C 2.480 178.421 176.117 -0.292 0.000 1.100 42 I CA 0.901 62.076 61.300 -0.208 0.000 1.374 42 I CB -0.412 37.604 38.000 0.028 0.000 1.057 42 I HN 0.245 nan 8.210 nan 0.000 0.413 43 C N 0.867 120.147 119.300 -0.033 0.000 2.413 43 C HA -0.154 4.305 4.460 -0.001 0.000 0.276 43 C C 2.646 177.567 174.990 -0.114 0.000 1.236 43 C CA 1.012 60.069 59.018 0.065 0.000 1.735 43 C CB -1.442 26.467 27.740 0.282 0.000 2.031 43 C HN 0.550 nan 8.230 nan 0.000 0.474 44 N N 0.879 119.505 118.700 -0.124 0.000 2.166 44 N HA -0.089 4.651 4.740 -0.001 0.000 0.186 44 N C 1.477 176.842 175.510 -0.242 0.000 1.019 44 N CA 0.880 53.844 53.050 -0.144 0.000 0.856 44 N CB -0.667 37.741 38.487 -0.131 0.000 0.993 44 N HN 0.464 nan 8.380 nan 0.000 0.426 45 L N 0.585 121.579 121.223 -0.382 0.000 2.017 45 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 45 L C 1.349 177.888 176.870 -0.552 0.000 1.073 45 L CA 1.816 56.349 54.840 -0.513 0.000 0.745 45 L CB -0.463 41.162 42.059 -0.724 0.000 0.894 45 L HN 0.266 nan 8.230 nan 0.000 0.432 46 H N -0.532 118.213 119.070 -0.542 0.000 2.524 46 H HA 0.289 4.844 4.556 -0.001 0.000 0.280 46 H C 0.910 175.958 175.328 -0.466 0.000 1.018 46 H CA 0.458 56.095 56.048 -0.686 0.000 1.165 46 H CB -0.029 28.833 29.762 -1.500 0.000 1.411 46 H HN 0.349 nan 8.280 nan 0.000 0.569 47 S N 0.471 116.069 115.700 -0.170 0.000 3.581 47 S HA -0.169 4.301 4.470 -0.001 0.000 0.354 47 S C -0.228 174.466 174.600 0.157 0.000 1.059 47 S CA 0.267 58.461 58.200 -0.010 0.000 1.060 47 S CB -1.311 61.900 63.200 0.018 0.000 0.908 47 S HN 0.433 nan 8.310 nan 0.000 0.475 48 W N 1.881 123.222 121.300 0.068 0.000 2.365 48 W HA 0.459 5.119 4.660 -0.001 0.000 0.316 48 W C -2.163 174.385 176.519 0.048 0.000 1.164 48 W CA -2.854 54.532 57.345 0.067 0.000 1.204 48 W CB -0.542 28.979 29.460 0.101 0.000 1.213 48 W HN 0.017 nan 8.180 nan 0.000 0.539 49 P HA 0.086 nan 4.420 nan 0.000 0.279 49 P C 0.821 178.172 177.300 0.085 0.000 1.239 49 P CA 0.040 63.212 63.100 0.119 0.000 0.789 49 P CB 0.880 32.617 31.700 0.062 0.000 0.933 50 T N -2.414 112.123 114.554 -0.029 0.000 3.160 50 T HA -0.055 4.294 4.350 -0.001 0.000 0.257 50 T C 0.391 174.694 174.700 -0.662 0.000 1.147 50 T CA 0.579 62.496 62.100 -0.305 0.000 1.064 50 T CB -0.838 67.900 68.868 -0.217 0.000 0.949 50 T HN 0.419 nan 8.240 nan 0.000 0.526 51 D N -0.239 120.007 120.400 -0.257 0.000 2.479 51 D HA 0.307 4.947 4.640 -0.001 0.000 0.218 51 D C 0.943 177.216 176.300 -0.045 0.000 1.177 51 D CA -0.546 53.346 54.000 -0.179 0.000 0.830 51 D CB -0.258 40.481 40.800 -0.101 0.000 1.014 51 D HN 0.428 nan 8.370 nan 0.000 0.503 52 G N 0.858 109.660 108.800 0.004 0.000 2.568 52 G HA2 0.334 4.294 3.960 -0.001 0.000 0.293 52 G HA3 0.334 4.294 3.960 -0.001 0.000 0.293 52 G C 0.815 175.739 174.900 0.040 0.000 1.347 52 G CA -0.457 44.656 45.100 0.021 0.000 1.039 52 G HN 0.169 nan 8.290 nan 0.000 0.523 53 K N -0.598 119.792 120.400 -0.017 0.000 2.217 53 K HA 0.113 4.432 4.320 -0.001 0.000 0.202 53 K C 1.965 178.521 176.600 -0.073 0.000 1.051 53 K CA 1.110 57.381 56.287 -0.027 0.000 0.952 53 K CB 0.027 32.497 32.500 -0.050 0.000 0.736 53 K HN 0.328 nan 8.250 nan 0.000 0.453 54 K N 0.374 120.655 120.400 -0.199 0.000 2.025 54 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 54 K C 2.309 178.821 176.600 -0.147 0.000 1.049 54 K CA 1.518 57.557 56.287 -0.412 0.000 0.933 54 K CB -0.391 31.436 32.500 -1.121 0.000 0.714 54 K HN 0.337 nan 8.250 nan 0.000 0.438 55 H N 1.634 120.676 119.070 -0.046 0.000 2.289 55 H HA -0.156 4.400 4.556 -0.001 0.000 0.296 55 H C 1.527 176.917 175.328 0.104 0.000 1.091 55 H CA 1.942 58.064 56.048 0.124 0.000 1.274 55 H CB 0.120 29.960 29.762 0.129 0.000 1.364 55 H HN 0.179 nan 8.280 nan 0.000 0.490 56 N N 0.797 119.596 118.700 0.166 0.000 2.120 56 N HA -0.120 4.619 4.740 -0.001 0.000 0.188 56 N C 2.007 177.538 175.510 0.036 0.000 1.024 56 N CA 1.321 54.434 53.050 0.105 0.000 0.852 56 N CB -0.373 38.190 38.487 0.126 0.000 1.003 56 N HN 0.618 nan 8.380 nan 0.000 0.424 57 E N 0.881 121.096 120.200 0.026 0.000 2.106 57 E HA -0.013 4.337 4.350 -0.001 0.000 0.192 57 E C 2.007 178.662 176.600 0.092 0.000 0.984 57 E CA 0.993 57.417 56.400 0.041 0.000 0.806 57 E CB -0.108 29.603 29.700 0.019 0.000 0.750 57 E HN 0.335 nan 8.360 nan 0.000 0.458 58 A N 1.862 124.759 122.820 0.129 0.000 1.908 58 A HA -0.236 4.084 4.320 -0.001 0.000 0.218 58 A C 2.157 179.809 177.584 0.114 0.000 1.181 58 A CA 1.727 53.933 52.037 0.281 0.000 0.627 58 A CB -0.512 18.730 19.000 0.403 0.000 0.818 58 A HN 0.121 nan 8.150 nan 0.000 0.445 59 R N -0.413 120.092 120.500 0.008 0.000 2.092 59 R HA -0.037 4.303 4.340 -0.001 0.000 0.231 59 R C 2.223 178.583 176.300 0.101 0.000 1.119 59 R CA 1.378 57.500 56.100 0.038 0.000 0.970 59 R CB -0.396 29.871 30.300 -0.055 0.000 0.864 59 R HN 0.412 nan 8.270 nan 0.000 0.440 60 A N 0.235 123.088 122.820 0.056 0.000 1.898 60 A HA -0.102 4.218 4.320 -0.001 0.000 0.216 60 A C 2.142 179.742 177.584 0.027 0.000 1.181 60 A CA 1.895 53.954 52.037 0.036 0.000 0.620 60 A CB -0.843 18.176 19.000 0.031 0.000 0.819 60 A HN 0.455 nan 8.150 nan 0.000 0.442 61 T N 0.513 115.087 114.554 0.034 0.000 2.746 61 T HA -0.089 4.261 4.350 -0.001 0.000 0.267 61 T C 1.750 176.416 174.700 -0.057 0.000 1.039 61 T CA 1.486 63.591 62.100 0.007 0.000 1.142 61 T CB -0.346 68.543 68.868 0.036 0.000 0.866 61 T HN 0.354 nan 8.240 nan 0.000 0.444 62 L N 0.186 121.360 121.223 -0.082 0.000 2.217 62 L HA 0.007 4.346 4.340 -0.001 0.000 0.211 62 L C 2.575 179.512 176.870 0.111 0.000 1.107 62 L CA 1.029 55.858 54.840 -0.020 0.000 0.783 62 L CB -0.352 41.742 42.059 0.059 0.000 0.919 62 L HN 0.208 nan 8.230 nan 0.000 0.442 63 K N 0.282 120.742 120.400 0.099 0.000 2.097 63 K HA -0.152 4.167 4.320 -0.001 0.000 0.206 63 K C 1.955 178.496 176.600 -0.098 0.000 1.049 63 K CA 1.233 57.441 56.287 -0.133 0.000 0.933 63 K CB -0.144 32.202 32.500 -0.257 0.000 0.717 63 K HN 0.265 nan 8.250 nan 0.000 0.442 64 L N 0.200 121.401 121.223 -0.036 0.000 2.240 64 L HA -0.046 4.293 4.340 -0.001 0.000 0.211 64 L C 2.101 178.991 176.870 0.034 0.000 1.106 64 L CA 0.650 55.482 54.840 -0.015 0.000 0.793 64 L CB -0.274 41.804 42.059 0.032 0.000 0.927 64 L HN 0.080 nan 8.230 nan 0.000 0.446 65 I N -0.756 119.866 120.570 0.088 0.000 2.252 65 I HA -0.293 3.877 4.170 -0.001 0.000 0.245 65 I C 2.443 178.566 176.117 0.011 0.000 1.102 65 I CA 1.466 62.901 61.300 0.225 0.000 1.385 65 I CB -0.310 37.907 38.000 0.361 0.000 1.064 65 I HN 0.491 nan 8.210 nan 0.000 0.414 66 W N 2.253 123.314 121.300 -0.399 0.000 2.381 66 W HA -0.221 4.439 4.660 -0.001 0.000 0.301 66 W C 1.869 178.183 176.519 -0.342 0.000 1.205 66 W CA 1.195 58.220 57.345 -0.534 0.000 1.285 66 W CB -0.132 28.884 29.460 -0.740 0.000 1.133 66 W HN 0.157 nan 8.180 nan 0.000 0.521 67 D N 0.351 120.466 120.400 -0.475 0.000 2.104 67 D HA -0.159 4.481 4.640 -0.001 0.000 0.194 67 D C 2.361 178.352 176.300 -0.516 0.000 0.994 67 D CA 2.225 55.904 54.000 -0.534 0.000 0.830 67 D CB -1.045 39.582 40.800 -0.288 0.000 0.959 67 D HN 0.321 nan 8.370 nan 0.000 0.452 68 G N 0.731 109.262 108.800 -0.448 0.000 2.402 68 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.216 68 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.216 68 G C 1.605 175.798 174.900 -1.178 0.000 1.162 68 G CA 0.663 45.400 45.100 -0.606 0.000 0.777 68 G HN 0.259 nan 8.290 nan 0.000 0.539 69 L N 1.721 122.082 121.223 -1.436 0.000 2.046 69 L HA -0.031 4.308 4.340 -0.001 0.000 0.208 69 L C 2.970 179.488 176.870 -0.587 0.000 1.077 69 L CA 2.425 56.550 54.840 -1.191 0.000 0.747 69 L CB -0.597 41.117 42.059 -0.575 0.000 0.896 69 L HN 0.440 nan 8.230 nan 0.000 0.432 70 R N -0.668 119.379 120.500 -0.755 0.000 2.090 70 R HA -0.094 4.245 4.340 -0.001 0.000 0.228 70 R C 2.041 178.104 176.300 -0.394 0.000 1.110 70 R CA 1.104 56.816 56.100 -0.646 0.000 0.973 70 R CB -0.743 28.892 30.300 -1.109 0.000 0.869 70 R HN 0.304 nan 8.270 nan 0.000 0.440 71 K N 0.302 120.461 120.400 -0.402 0.000 2.074 71 K HA -0.182 4.138 4.320 -0.001 0.000 0.209 71 K C 1.742 178.175 176.600 -0.278 0.000 1.048 71 K CA 1.856 57.958 56.287 -0.309 0.000 0.926 71 K CB -0.268 32.054 32.500 -0.297 0.000 0.713 71 K HN 0.293 nan 8.250 nan 0.000 0.444 72 Y N -0.649 119.505 120.300 -0.243 0.000 2.490 72 Y HA 0.043 4.592 4.550 -0.001 0.000 0.285 72 Y C 2.023 177.868 175.900 -0.091 0.000 1.117 72 Y CA 0.715 58.749 58.100 -0.111 0.000 1.262 72 Y CB 0.402 38.871 38.460 0.015 0.000 1.043 72 Y HN 0.079 nan 8.280 nan 0.000 0.553 73 A N -1.513 121.320 122.820 0.022 0.000 2.226 73 A HA 0.104 4.424 4.320 -0.001 0.000 0.207 73 A C 0.341 177.957 177.584 0.053 0.000 1.293 73 A CA 0.066 52.140 52.037 0.061 0.000 0.968 73 A CB 0.121 19.202 19.000 0.135 0.000 1.044 73 A HN 0.089 nan 8.150 nan 0.000 0.493 74 D N 1.024 121.419 120.400 -0.008 0.000 2.600 74 D HA 0.125 4.765 4.640 -0.001 0.000 0.226 74 D C 0.990 177.291 176.300 0.002 0.000 1.119 74 D CA 0.087 54.096 54.000 0.013 0.000 1.051 74 D CB -0.030 40.746 40.800 -0.041 0.000 1.106 74 D HN 0.506 nan 8.370 nan 0.000 0.491 75 E N 1.304 121.519 120.200 0.026 0.000 2.118 75 E HA -0.208 4.141 4.350 -0.001 0.000 0.195 75 E C 1.230 177.836 176.600 0.009 0.000 0.992 75 E CA 0.902 57.309 56.400 0.012 0.000 0.804 75 E CB 0.200 29.917 29.700 0.028 0.000 0.741 75 E HN 0.456 nan 8.360 nan 0.000 0.458 76 N N 0.163 118.879 118.700 0.026 0.000 2.268 76 N HA -0.063 4.677 4.740 -0.001 0.000 0.204 76 N C -0.659 174.863 175.510 0.020 0.000 1.124 76 N CA 0.408 53.472 53.050 0.023 0.000 0.838 76 N CB 0.276 38.784 38.487 0.036 0.000 0.994 76 N HN 0.105 nan 8.380 nan 0.000 0.489 77 E N 0.286 120.492 120.200 0.011 0.000 2.440 77 E HA -0.193 4.157 4.350 -0.001 0.000 0.246 77 E C -0.794 175.822 176.600 0.027 0.000 1.165 77 E CA 0.903 57.304 56.400 0.001 0.000 0.726 77 E CB -0.977 28.714 29.700 -0.015 0.000 1.271 77 E HN 0.696 nan 8.360 nan 0.000 0.397 78 D N -0.148 120.285 120.400 0.056 0.000 2.368 78 D HA 0.020 4.660 4.640 -0.001 0.000 0.218 78 D C 0.085 176.455 176.300 0.116 0.000 1.112 78 D CA 0.030 54.074 54.000 0.074 0.000 0.834 78 D CB 0.014 40.860 40.800 0.076 0.000 0.953 78 D HN 0.369 nan 8.370 nan 0.000 0.505 79 E N -0.371 119.911 120.200 0.136 0.000 2.791 79 E HA -0.218 4.132 4.350 -0.001 0.000 0.271 79 E C -0.764 176.072 176.600 0.393 0.000 1.044 79 E CA 0.574 57.127 56.400 0.255 0.000 0.814 79 E CB -1.440 28.419 29.700 0.265 0.000 1.400 79 E HN 0.642 nan 8.360 nan 0.000 0.423 80 Q N -0.301 119.683 119.800 0.305 0.000 2.347 80 Q HA 0.617 4.956 4.340 -0.001 0.000 0.271 80 Q C -0.640 175.547 176.000 0.313 0.000 1.064 80 Q CA -0.812 55.181 55.803 0.317 0.000 0.800 80 Q CB 2.811 31.671 28.738 0.203 0.000 1.304 80 Q HN -0.043 nan 8.270 nan 0.000 0.438 81 V N 2.048 122.192 119.914 0.383 0.000 2.347 81 V HA 0.328 4.448 4.120 -0.001 0.000 0.280 81 V C 0.408 176.756 176.094 0.423 0.000 1.021 81 V CA -0.515 62.017 62.300 0.388 0.000 0.847 81 V CB 1.215 33.327 31.823 0.481 0.000 0.990 81 V HN 0.960 nan 8.190 nan 0.000 0.444 82 T N 1.731 116.480 114.554 0.325 0.000 2.849 82 T HA 0.311 4.661 4.350 -0.001 0.000 0.284 82 T C 1.065 175.859 174.700 0.157 0.000 1.004 82 T CA -0.586 61.663 62.100 0.248 0.000 1.021 82 T CB 1.090 70.041 68.868 0.138 0.000 1.013 82 T HN 0.557 nan 8.240 nan 0.000 0.527 83 K N 0.426 120.692 120.400 -0.223 0.000 2.103 83 K HA -0.154 4.165 4.320 -0.001 0.000 0.207 83 K C 2.159 178.740 176.600 -0.031 0.000 1.048 83 K CA 1.808 57.786 56.287 -0.514 0.000 0.930 83 K CB -0.124 32.001 32.500 -0.624 0.000 0.716 83 K HN 0.645 nan 8.250 nan 0.000 0.444 84 E N 0.829 121.045 120.200 0.026 0.000 2.072 84 E HA -0.122 4.227 4.350 -0.001 0.000 0.190 84 E C 1.728 178.408 176.600 0.133 0.000 0.982 84 E CA 0.981 57.425 56.400 0.074 0.000 0.803 84 E CB 0.008 29.737 29.700 0.048 0.000 0.755 84 E HN 0.291 nan 8.360 nan 0.000 0.453 85 E N 0.078 120.379 120.200 0.169 0.000 2.085 85 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 85 E C 1.703 178.473 176.600 0.284 0.000 0.994 85 E CA 0.950 57.469 56.400 0.198 0.000 0.801 85 E CB -0.259 29.567 29.700 0.209 0.000 0.743 85 E HN 0.429 nan 8.360 nan 0.000 0.453 86 W N 1.458 122.860 121.300 0.170 0.000 2.379 86 W HA -0.145 4.514 4.660 -0.001 0.000 0.307 86 W C 1.658 178.358 176.519 0.302 0.000 1.200 86 W CA 0.971 58.480 57.345 0.274 0.000 1.297 86 W CB -0.265 29.433 29.460 0.396 0.000 1.140 86 W HN 0.060 nan 8.180 nan 0.000 0.507 87 L N 1.138 122.565 121.223 0.340 0.000 2.042 87 L HA -0.280 4.059 4.340 -0.001 0.000 0.210 87 L C 2.706 179.642 176.870 0.110 0.000 1.076 87 L CA 2.105 57.057 54.840 0.187 0.000 0.749 87 L CB -0.926 41.215 42.059 0.137 0.000 0.893 87 L HN -0.066 nan 8.230 nan 0.000 0.432 88 K N 0.362 120.817 120.400 0.092 0.000 2.057 88 K HA -0.240 4.080 4.320 -0.001 0.000 0.207 88 K C 2.251 178.865 176.600 0.023 0.000 1.049 88 K CA 1.589 57.905 56.287 0.047 0.000 0.931 88 K CB -0.136 32.395 32.500 0.051 0.000 0.714 88 K HN 0.192 nan 8.250 nan 0.000 0.440 89 M N -0.542 119.059 119.600 0.001 0.000 2.132 89 M HA -0.136 4.343 4.480 -0.001 0.000 0.263 89 M C 1.457 177.643 176.300 -0.190 0.000 1.065 89 M CA 1.662 56.906 55.300 -0.092 0.000 1.122 89 M CB -0.290 32.229 32.600 -0.136 0.000 1.365 89 M HN 0.297 nan 8.290 nan 0.000 0.411 90 W N 0.575 121.754 121.300 -0.202 0.000 2.402 90 W HA -0.079 4.581 4.660 -0.001 0.000 0.286 90 W C 2.595 179.034 176.519 -0.134 0.000 1.221 90 W CA 1.281 58.480 57.345 -0.243 0.000 1.257 90 W CB -0.282 28.961 29.460 -0.362 0.000 1.120 90 W HN 0.393 nan 8.180 nan 0.000 0.551 91 A N 0.419 123.302 122.820 0.104 0.000 1.902 91 A HA -0.250 4.070 4.320 -0.001 0.000 0.217 91 A C 1.698 179.303 177.584 0.034 0.000 1.181 91 A CA 1.928 53.994 52.037 0.048 0.000 0.623 91 A CB -0.741 18.254 19.000 -0.008 0.000 0.818 91 A HN 0.381 nan 8.150 nan 0.000 0.443 92 E N -0.914 119.295 120.200 0.014 0.000 2.150 92 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 92 E C 2.008 178.609 176.600 0.002 0.000 0.985 92 E CA 1.119 57.526 56.400 0.010 0.000 0.814 92 E CB -0.359 29.349 29.700 0.013 0.000 0.752 92 E HN 0.713 nan 8.360 nan 0.000 0.466 93 C N 0.155 119.437 119.300 -0.030 0.000 2.446 93 C HA -0.078 4.381 4.460 -0.001 0.000 0.277 93 C C 2.683 177.707 174.990 0.057 0.000 1.275 93 C CA 0.141 59.137 59.018 -0.036 0.000 1.727 93 C CB -0.697 26.953 27.740 -0.149 0.000 2.010 93 C HN 0.254 nan 8.230 nan 0.000 0.486 94 V N 1.673 121.651 119.914 0.106 0.000 2.287 94 V HA -0.287 3.832 4.120 -0.001 0.000 0.248 94 V C 2.608 178.737 176.094 0.058 0.000 1.053 94 V CA 2.324 64.679 62.300 0.092 0.000 1.027 94 V CB -0.731 31.141 31.823 0.082 0.000 0.646 94 V HN 0.609 nan 8.190 nan 0.000 0.447 95 K N 0.023 120.451 120.400 0.047 0.000 2.009 95 K HA -0.216 4.103 4.320 -0.001 0.000 0.210 95 K C 2.356 178.976 176.600 0.035 0.000 1.049 95 K CA 2.145 58.455 56.287 0.038 0.000 0.929 95 K CB -0.336 32.185 32.500 0.034 0.000 0.714 95 K HN 0.447 nan 8.250 nan 0.000 0.440 96 S N 0.529 116.247 115.700 0.030 0.000 2.359 96 S HA -0.151 4.318 4.470 -0.001 0.000 0.223 96 S C 2.013 176.631 174.600 0.030 0.000 1.039 96 S CA 1.621 59.836 58.200 0.025 0.000 1.042 96 S CB -0.312 62.896 63.200 0.013 0.000 0.915 96 S HN 0.197 nan 8.310 nan 0.000 0.439 97 V N 1.650 121.589 119.914 0.041 0.000 2.307 97 V HA -0.170 3.949 4.120 -0.001 0.000 0.245 97 V C 2.284 178.403 176.094 0.041 0.000 1.045 97 V CA 1.730 64.059 62.300 0.049 0.000 1.024 97 V CB -0.699 31.168 31.823 0.074 0.000 0.651 97 V HN 0.479 nan 8.190 nan 0.000 0.449 98 E N -0.191 120.033 120.200 0.040 0.000 2.153 98 E HA -0.257 4.092 4.350 -0.001 0.000 0.194 98 E C 2.179 178.796 176.600 0.028 0.000 0.988 98 E CA 1.091 57.511 56.400 0.033 0.000 0.811 98 E CB -0.136 29.584 29.700 0.033 0.000 0.746 98 E HN 0.473 nan 8.360 nan 0.000 0.466 99 K N -0.332 120.085 120.400 0.028 0.000 2.439 99 K HA -0.075 4.245 4.320 -0.001 0.000 0.197 99 K C 1.022 177.635 176.600 0.022 0.000 1.041 99 K CA 0.734 57.035 56.287 0.024 0.000 0.970 99 K CB 0.070 32.585 32.500 0.025 0.000 0.773 99 K HN 0.249 nan 8.250 nan 0.000 0.479 100 G N 1.211 110.025 108.800 0.024 0.000 2.162 100 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.260 100 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.260 100 G C -0.420 174.491 174.900 0.019 0.000 0.976 100 G CA 0.489 45.602 45.100 0.022 0.000 0.655 100 G HN 0.486 nan 8.290 nan 0.000 0.533 101 E N 0.631 120.843 120.200 0.020 0.000 2.374 101 E HA 0.468 4.818 4.350 -0.001 0.000 0.260 101 E C 0.640 177.248 176.600 0.012 0.000 1.101 101 E CA 0.287 56.696 56.400 0.016 0.000 0.907 101 E CB 0.906 30.616 29.700 0.018 0.000 1.014 101 E HN 0.522 nan 8.360 nan 0.000 0.427 102 S N 1.279 116.982 115.700 0.005 0.000 2.578 102 S HA 0.392 4.861 4.470 -0.001 0.000 0.283 102 S C 0.299 174.879 174.600 -0.033 0.000 1.195 102 S CA -0.939 57.256 58.200 -0.008 0.000 1.050 102 S CB 0.705 63.899 63.200 -0.011 0.000 1.012 102 S HN 0.346 nan 8.310 nan 0.000 0.511 103 L N 2.381 123.568 121.223 -0.061 0.000 2.482 103 L HA 0.286 4.626 4.340 -0.001 0.000 0.273 103 L C -1.672 175.068 176.870 -0.216 0.000 1.228 103 L CA -1.659 53.091 54.840 -0.151 0.000 0.827 103 L CB -0.319 41.649 42.059 -0.151 0.000 1.099 103 L HN 0.523 nan 8.230 nan 0.000 0.494 104 P HA 0.007 nan 4.420 nan 0.000 0.267 104 P C -0.059 177.035 177.300 -0.345 0.000 1.200 104 P CA -0.041 62.837 63.100 -0.369 0.000 0.772 104 P CB 0.567 31.744 31.700 -0.871 0.000 0.855 105 E N 1.702 121.836 120.200 -0.110 0.000 2.153 105 E HA -0.156 4.193 4.350 -0.001 0.000 0.194 105 E C 1.831 178.403 176.600 -0.045 0.000 0.988 105 E CA 1.073 57.434 56.400 -0.065 0.000 0.811 105 E CB -0.344 29.373 29.700 0.028 0.000 0.746 105 E HN 0.691 nan 8.360 nan 0.000 0.466 106 W N 1.153 122.427 121.300 -0.043 0.000 2.350 106 W HA -0.171 4.489 4.660 -0.001 0.000 0.289 106 W C 1.282 177.841 176.519 0.066 0.000 1.215 106 W CA 0.604 57.953 57.345 0.008 0.000 1.236 106 W CB -0.665 28.792 29.460 -0.006 0.000 1.130 106 W HN 0.059 nan 8.180 nan 0.000 0.541 107 L N 1.114 121.820 121.223 -0.862 0.000 2.240 107 L HA -0.107 4.232 4.340 -0.001 0.000 0.211 107 L C 2.712 179.348 176.870 -0.390 0.000 1.106 107 L CA 1.599 55.964 54.840 -0.792 0.000 0.793 107 L CB -0.665 40.770 42.059 -1.040 0.000 0.927 107 L HN -0.086 nan 8.230 nan 0.000 0.446 108 T N -0.737 113.621 114.554 -0.328 0.000 2.777 108 T HA -0.152 4.198 4.350 -0.001 0.000 0.266 108 T C 1.919 176.536 174.700 -0.139 0.000 1.040 108 T CA 0.882 62.815 62.100 -0.278 0.000 1.141 108 T CB 0.007 68.773 68.868 -0.170 0.000 0.868 108 T HN 0.191 nan 8.240 nan 0.000 0.444 109 K N 0.294 120.699 120.400 0.007 0.000 2.020 109 K HA -0.175 4.145 4.320 -0.001 0.000 0.212 109 K C 2.181 178.945 176.600 0.274 0.000 1.050 109 K CA 1.684 58.057 56.287 0.144 0.000 0.929 109 K CB -0.490 32.130 32.500 0.201 0.000 0.714 109 K HN 0.402 nan 8.250 nan 0.000 0.443 110 Y N 1.689 122.107 120.300 0.197 0.000 2.114 110 Y HA -0.253 4.296 4.550 -0.001 0.000 0.284 110 Y C 2.307 178.385 175.900 0.297 0.000 1.143 110 Y CA 1.556 59.877 58.100 0.368 0.000 1.135 110 Y CB -0.551 38.220 38.460 0.518 0.000 0.980 110 Y HN -0.002 nan 8.280 nan 0.000 0.499 111 M N 0.736 120.089 119.600 -0.411 0.000 2.082 111 M HA -0.281 4.199 4.480 -0.001 0.000 0.258 111 M C 1.529 177.781 176.300 -0.080 0.000 1.069 111 M CA 2.045 56.934 55.300 -0.684 0.000 1.102 111 M CB -0.984 30.827 32.600 -1.315 0.000 1.336 111 M HN 0.395 nan 8.290 nan 0.000 0.404 112 N N -0.206 118.485 118.700 -0.016 0.000 2.270 112 N HA -0.126 4.614 4.740 -0.001 0.000 0.181 112 N C 1.651 177.278 175.510 0.195 0.000 1.016 112 N CA 1.127 54.230 53.050 0.088 0.000 0.870 112 N CB -0.522 38.000 38.487 0.059 0.000 0.979 112 N HN 0.479 nan 8.380 nan 0.000 0.431 113 F N 1.582 121.606 119.950 0.122 0.000 2.113 113 F HA -0.076 4.450 4.527 -0.001 0.000 0.297 113 F C 2.303 178.205 175.800 0.170 0.000 1.103 113 F CA 1.152 59.260 58.000 0.180 0.000 1.248 113 F CB -0.110 39.051 39.000 0.269 0.000 0.999 113 F HN -0.097 nan 8.300 nan 0.000 0.475 114 M N -0.726 118.966 119.600 0.153 0.000 2.080 114 M HA -0.197 4.282 4.480 -0.001 0.000 0.260 114 M C 2.168 178.361 176.300 -0.179 0.000 1.068 114 M CA 1.916 57.243 55.300 0.047 0.000 1.109 114 M CB -0.841 31.955 32.600 0.327 0.000 1.342 114 M HN 0.308 nan 8.290 nan 0.000 0.405 115 F N 1.763 121.465 119.950 -0.413 0.000 2.069 115 F HA -0.280 4.247 4.527 -0.001 0.000 0.298 115 F C 1.954 177.562 175.800 -0.319 0.000 1.113 115 F CA 1.979 59.597 58.000 -0.636 0.000 1.214 115 F CB -0.345 38.334 39.000 -0.535 0.000 0.978 115 F HN 0.136 nan 8.300 nan 0.000 0.474 116 D N -0.270 120.075 120.400 -0.091 0.000 2.182 116 D HA -0.155 4.485 4.640 -0.001 0.000 0.201 116 D C 2.451 178.623 176.300 -0.214 0.000 0.986 116 D CA 1.337 55.277 54.000 -0.100 0.000 0.847 116 D CB -0.456 40.350 40.800 0.011 0.000 0.942 116 D HN 0.239 nan 8.370 nan 0.000 0.467 117 V N 1.014 120.744 119.914 -0.307 0.000 2.719 117 V HA -0.117 4.003 4.120 -0.001 0.000 0.252 117 V C 2.095 178.064 176.094 -0.207 0.000 1.065 117 V CA 1.045 63.206 62.300 -0.232 0.000 1.086 117 V CB -0.256 31.381 31.823 -0.309 0.000 0.700 117 V HN 0.238 nan 8.190 nan 0.000 0.467 118 N N 0.071 118.605 118.700 -0.278 0.000 2.135 118 N HA -0.111 4.629 4.740 -0.001 0.000 0.186 118 N C 0.882 176.230 175.510 -0.271 0.000 1.027 118 N CA 0.940 53.853 53.050 -0.229 0.000 0.849 118 N CB -0.067 38.285 38.487 -0.225 0.000 1.002 118 N HN 0.352 nan 8.380 nan 0.000 0.425 119 D N 1.157 121.293 120.400 -0.441 0.000 2.600 119 D HA 0.002 4.641 4.640 -0.001 0.000 0.226 119 D C 1.062 177.244 176.300 -0.196 0.000 1.119 119 D CA 0.020 53.808 54.000 -0.353 0.000 1.051 119 D CB -0.054 40.432 40.800 -0.525 0.000 1.106 119 D HN 0.234 nan 8.370 nan 0.000 0.491 120 T N -1.721 112.737 114.554 -0.159 0.000 3.035 120 T HA -0.157 4.193 4.350 -0.001 0.000 0.268 120 T C 1.882 176.566 174.700 -0.027 0.000 1.109 120 T CA 0.909 62.947 62.100 -0.104 0.000 1.119 120 T CB -0.222 68.551 68.868 -0.157 0.000 0.900 120 T HN 0.218 nan 8.240 nan 0.000 0.503 121 S N 1.155 116.840 115.700 -0.024 0.000 2.453 121 S HA 0.287 4.757 4.470 -0.001 0.000 0.231 121 S C 1.986 176.591 174.600 0.008 0.000 1.005 121 S CA 0.498 58.700 58.200 0.003 0.000 0.949 121 S CB -1.087 62.120 63.200 0.011 0.000 0.774 121 S HN 1.312 nan 8.310 nan 0.000 0.510 122 G N 2.687 111.487 108.800 -0.000 0.000 2.221 122 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.265 122 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.265 122 G C 0.123 175.050 174.900 0.046 0.000 1.041 122 G CA 0.426 45.539 45.100 0.022 0.000 0.807 122 G HN 0.805 nan 8.290 nan 0.000 0.502 123 D N -0.511 119.923 120.400 0.057 0.000 2.402 123 D HA 0.164 4.803 4.640 -0.001 0.000 0.216 123 D C 0.898 177.269 176.300 0.118 0.000 1.128 123 D CA -0.085 53.959 54.000 0.073 0.000 0.833 123 D CB -0.405 40.431 40.800 0.061 0.000 0.971 123 D HN 0.451 nan 8.370 nan 0.000 0.503 124 N N -1.091 117.721 118.700 0.187 0.000 2.863 124 N HA -0.197 4.543 4.740 -0.001 0.000 0.245 124 N C -1.279 174.471 175.510 0.400 0.000 1.001 124 N CA 0.700 53.926 53.050 0.293 0.000 0.901 124 N CB -1.117 37.456 38.487 0.143 0.000 1.124 124 N HN 0.299 nan 8.380 nan 0.000 0.582 125 I N 0.888 121.628 120.570 0.283 0.000 2.545 125 I HA 0.438 4.608 4.170 -0.001 0.000 0.292 125 I C -0.050 176.150 176.117 0.137 0.000 1.040 125 I CA -0.675 60.787 61.300 0.270 0.000 1.068 125 I CB 1.667 39.776 38.000 0.182 0.000 1.251 125 I HN 0.057 nan 8.210 nan 0.000 0.424 126 I N 6.022 126.697 120.570 0.175 0.000 2.301 126 I HA 0.200 4.369 4.170 -0.001 0.000 0.292 126 I C -0.292 175.996 176.117 0.285 0.000 1.046 126 I CA -0.459 60.910 61.300 0.115 0.000 1.282 126 I CB 0.339 38.428 38.000 0.147 0.000 1.409 126 I HN 0.589 nan 8.210 nan 0.000 0.484 127 D N 5.264 125.746 120.400 0.138 0.000 2.478 127 D HA 0.152 4.791 4.640 -0.001 0.000 0.263 127 D C 0.903 176.976 176.300 -0.379 0.000 1.153 127 D CA -0.778 53.261 54.000 0.064 0.000 1.038 127 D CB 0.854 41.681 40.800 0.046 0.000 1.120 127 D HN 0.311 nan 8.370 nan 0.000 0.564 128 K N -1.199 118.669 120.400 -0.886 0.000 2.097 128 K HA -0.250 4.070 4.320 -0.001 0.000 0.206 128 K C 1.870 178.229 176.600 -0.402 0.000 1.049 128 K CA 1.040 56.531 56.287 -1.327 0.000 0.933 128 K CB -0.203 31.772 32.500 -0.874 0.000 0.717 128 K HN 0.558 nan 8.250 nan 0.000 0.442 129 H N 0.623 119.548 119.070 -0.242 0.000 2.395 129 H HA -0.055 4.500 4.556 -0.001 0.000 0.299 129 H C 1.290 176.586 175.328 -0.054 0.000 1.070 129 H CA 1.617 57.602 56.048 -0.104 0.000 1.356 129 H CB 0.377 30.097 29.762 -0.070 0.000 1.401 129 H HN 0.369 nan 8.280 nan 0.000 0.524 130 E N -0.439 119.738 120.200 -0.038 0.000 2.150 130 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 130 E C 1.889 178.480 176.600 -0.015 0.000 0.985 130 E CA 0.881 57.255 56.400 -0.044 0.000 0.814 130 E CB -0.149 29.552 29.700 0.001 0.000 0.752 130 E HN 0.473 nan 8.360 nan 0.000 0.466 131 Y N 1.769 122.025 120.300 -0.072 0.000 2.133 131 Y HA -0.238 4.311 4.550 -0.001 0.000 0.287 131 Y C 2.624 178.621 175.900 0.161 0.000 1.134 131 Y CA 1.819 60.002 58.100 0.139 0.000 1.133 131 Y CB -0.304 38.276 38.460 0.199 0.000 0.987 131 Y HN 0.027 nan 8.280 nan 0.000 0.502 132 S N -1.490 114.257 115.700 0.078 0.000 2.382 132 S HA -0.202 4.267 4.470 -0.001 0.000 0.228 132 S C 1.922 176.439 174.600 -0.139 0.000 1.027 132 S CA 1.561 59.762 58.200 0.002 0.000 0.991 132 S CB -1.260 61.947 63.200 0.010 0.000 0.823 132 S HN 0.515 nan 8.310 nan 0.000 0.469 133 T N 2.394 116.789 114.554 -0.264 0.000 2.653 133 T HA -0.101 4.248 4.350 -0.001 0.000 0.268 133 T C 1.856 176.387 174.700 -0.282 0.000 1.035 133 T CA 1.724 63.648 62.100 -0.293 0.000 1.154 133 T CB -0.650 68.034 68.868 -0.307 0.000 0.862 133 T HN 0.318 nan 8.240 nan 0.000 0.441 134 V N -0.287 119.434 119.914 -0.322 0.000 2.273 134 V HA -0.080 4.040 4.120 -0.001 0.000 0.242 134 V C 2.015 177.852 176.094 -0.428 0.000 1.035 134 V CA 1.436 63.453 62.300 -0.471 0.000 1.013 134 V CB -0.688 30.731 31.823 -0.674 0.000 0.652 134 V HN 0.521 nan 8.190 nan 0.000 0.452 135 Y N -1.173 119.076 120.300 -0.084 0.000 2.439 135 Y HA -0.053 4.497 4.550 -0.001 0.000 0.292 135 Y C 2.406 178.334 175.900 0.046 0.000 1.130 135 Y CA 0.883 59.010 58.100 0.045 0.000 1.254 135 Y CB -0.433 37.940 38.460 -0.146 0.000 1.000 135 Y HN 0.154 nan 8.280 nan 0.000 0.554 136 M N -0.455 119.171 119.600 0.044 0.000 2.460 136 M HA -0.165 4.315 4.480 -0.001 0.000 0.263 136 M C 2.053 178.321 176.300 -0.053 0.000 1.071 136 M CA 1.570 56.874 55.300 0.007 0.000 1.096 136 M CB -0.108 32.471 32.600 -0.035 0.000 1.408 136 M HN 0.276 nan 8.290 nan 0.000 0.463 137 S N -1.271 114.347 115.700 -0.135 0.000 2.593 137 S HA -0.023 4.447 4.470 -0.001 0.000 0.217 137 S C 0.793 175.189 174.600 -0.340 0.000 0.966 137 S CA 0.163 58.198 58.200 -0.275 0.000 0.914 137 S CB -0.231 62.707 63.200 -0.436 0.000 0.776 137 S HN 0.530 nan 8.310 nan 0.000 0.523 138 Y N 1.083 121.342 120.300 -0.069 0.000 2.660 138 Y HA 0.496 5.045 4.550 -0.001 0.000 0.254 138 Y C 1.607 177.469 175.900 -0.063 0.000 1.176 138 Y CA -0.251 57.795 58.100 -0.089 0.000 1.195 138 Y CB 0.844 39.253 38.460 -0.085 0.000 1.190 138 Y HN 0.399 nan 8.280 nan 0.000 0.535 139 G N 0.349 109.192 108.800 0.073 0.000 2.184 139 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.206 139 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.206 139 G C -0.251 174.690 174.900 0.070 0.000 0.995 139 G CA -0.439 44.688 45.100 0.045 0.000 0.651 139 G HN 0.151 nan 8.290 nan 0.000 0.511 140 I N 3.223 123.859 120.570 0.111 0.000 2.315 140 I HA 0.388 4.558 4.170 -0.001 0.000 0.291 140 I C -1.756 174.417 176.117 0.092 0.000 1.006 140 I CA -2.516 58.857 61.300 0.120 0.000 1.265 140 I CB 1.286 39.397 38.000 0.184 0.000 1.387 140 I HN -0.144 nan 8.210 nan 0.000 0.475 141 P HA -0.033 nan 4.420 nan 0.000 0.265 141 P C 0.561 177.909 177.300 0.080 0.000 1.193 141 P CA -0.220 62.917 63.100 0.062 0.000 0.765 141 P CB 0.772 32.506 31.700 0.056 0.000 0.823 142 K N 2.687 123.125 120.400 0.064 0.000 2.077 142 K HA -0.253 4.066 4.320 -0.001 0.000 0.213 142 K C 2.012 178.668 176.600 0.093 0.000 1.051 142 K CA 2.450 58.779 56.287 0.071 0.000 0.929 142 K CB -0.822 31.708 32.500 0.050 0.000 0.715 142 K HN 0.233 nan 8.250 nan 0.000 0.451 143 S N 0.133 115.881 115.700 0.080 0.000 2.383 143 S HA -0.166 4.304 4.470 -0.001 0.000 0.229 143 S C 1.585 176.248 174.600 0.105 0.000 1.030 143 S CA 1.634 59.883 58.200 0.082 0.000 1.002 143 S CB -0.514 62.724 63.200 0.064 0.000 0.829 143 S HN 0.557 nan 8.310 nan 0.000 0.467 144 D N 0.102 120.571 120.400 0.115 0.000 2.194 144 D HA -0.022 4.617 4.640 -0.001 0.000 0.204 144 D C 2.012 178.429 176.300 0.195 0.000 0.964 144 D CA 0.786 54.868 54.000 0.136 0.000 0.846 144 D CB -0.448 40.426 40.800 0.123 0.000 0.962 144 D HN 0.398 nan 8.370 nan 0.000 0.490 145 C N 0.603 120.037 119.300 0.225 0.000 2.432 145 C HA -0.089 4.371 4.460 -0.001 0.000 0.277 145 C C 2.245 177.454 174.990 0.365 0.000 1.249 145 C CA 0.734 59.970 59.018 0.363 0.000 1.725 145 C CB -0.770 27.155 27.740 0.307 0.000 2.028 145 C HN 0.378 nan 8.230 nan 0.000 0.477 146 D N 0.969 121.511 120.400 0.236 0.000 2.117 146 D HA -0.065 4.575 4.640 -0.001 0.000 0.197 146 D C 2.303 178.708 176.300 0.175 0.000 0.987 146 D CA 1.666 55.785 54.000 0.199 0.000 0.829 146 D CB -0.604 40.274 40.800 0.131 0.000 0.961 146 D HN 0.481 nan 8.370 nan 0.000 0.460 147 A N 1.074 123.979 122.820 0.141 0.000 1.908 147 A HA -0.086 4.233 4.320 -0.001 0.000 0.218 147 A C 2.312 179.946 177.584 0.084 0.000 1.181 147 A CA 2.350 54.447 52.037 0.100 0.000 0.627 147 A CB -0.764 18.294 19.000 0.098 0.000 0.818 147 A HN 0.240 nan 8.150 nan 0.000 0.445 148 A N -1.208 121.698 122.820 0.144 0.000 1.858 148 A HA -0.082 4.237 4.320 -0.001 0.000 0.216 148 A C 2.074 179.611 177.584 -0.077 0.000 1.190 148 A CA 1.638 53.744 52.037 0.115 0.000 0.617 148 A CB -0.802 18.352 19.000 0.257 0.000 0.827 148 A HN 0.689 nan 8.150 nan 0.000 0.443 149 F N 0.988 120.786 119.950 -0.254 0.000 2.216 149 F HA -0.178 4.348 4.527 -0.001 0.000 0.300 149 F C 1.656 177.322 175.800 -0.223 0.000 1.085 149 F CA 1.956 59.700 58.000 -0.427 0.000 1.326 149 F CB -0.079 38.721 39.000 -0.334 0.000 1.027 149 F HN 0.230 nan 8.300 nan 0.000 0.497 150 D N -0.643 119.713 120.400 -0.073 0.000 2.149 150 D HA -0.112 4.528 4.640 -0.001 0.000 0.201 150 D C 2.301 178.479 176.300 -0.204 0.000 0.972 150 D CA 1.685 55.627 54.000 -0.097 0.000 0.835 150 D CB -0.401 40.400 40.800 0.001 0.000 0.966 150 D HN 0.256 nan 8.370 nan 0.000 0.476 151 T N 1.020 115.427 114.554 -0.246 0.000 2.701 151 T HA -0.050 4.299 4.350 -0.001 0.000 0.263 151 T C 2.221 176.725 174.700 -0.327 0.000 1.040 151 T CA 0.523 62.431 62.100 -0.321 0.000 1.147 151 T CB -0.308 68.233 68.868 -0.545 0.000 0.865 151 T HN 0.121 nan 8.240 nan 0.000 0.426 152 L N 1.698 122.692 121.223 -0.382 0.000 2.079 152 L HA -0.097 4.243 4.340 -0.001 0.000 0.210 152 L C 2.506 179.145 176.870 -0.385 0.000 1.081 152 L CA 1.505 56.117 54.840 -0.380 0.000 0.752 152 L CB -0.737 41.038 42.059 -0.473 0.000 0.896 152 L HN 0.383 nan 8.230 nan 0.000 0.433 153 S N -2.686 112.718 115.700 -0.494 0.000 2.597 153 S HA 0.031 4.500 4.470 -0.001 0.000 0.224 153 S C 0.548 175.014 174.600 -0.223 0.000 0.955 153 S CA -0.009 57.947 58.200 -0.407 0.000 0.933 153 S CB 0.014 62.862 63.200 -0.587 0.000 0.788 153 S HN 0.405 nan 8.310 nan 0.000 0.488 154 D N 1.218 121.502 120.400 -0.194 0.000 2.751 154 D HA -0.141 4.498 4.640 -0.001 0.000 0.233 154 D C 0.939 177.182 176.300 -0.095 0.000 1.149 154 D CA 1.251 55.175 54.000 -0.127 0.000 0.682 154 D CB -1.632 39.111 40.800 -0.096 0.000 1.068 154 D HN 0.977 nan 8.370 nan 0.000 0.429 155 G N -1.371 107.368 108.800 -0.103 0.000 2.225 155 G HA2 0.042 4.001 3.960 -0.001 0.000 0.267 155 G HA3 0.042 4.001 3.960 -0.001 0.000 0.267 155 G C 1.318 176.204 174.900 -0.024 0.000 1.024 155 G CA 0.907 45.975 45.100 -0.054 0.000 0.784 155 G HN 1.694 nan 8.290 nan 0.000 0.507 156 G N -1.342 107.434 108.800 -0.040 0.000 2.179 156 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.220 156 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.220 156 G C 1.008 175.906 174.900 -0.003 0.000 0.990 156 G CA 1.012 46.116 45.100 0.007 0.000 0.646 156 G HN 0.925 nan 8.290 nan 0.000 0.517 157 K N -0.002 120.382 120.400 -0.026 0.000 2.217 157 K HA 0.130 4.450 4.320 -0.001 0.000 0.202 157 K C 0.633 177.219 176.600 -0.023 0.000 1.051 157 K CA 1.275 57.549 56.287 -0.021 0.000 0.952 157 K CB 0.105 32.588 32.500 -0.029 0.000 0.736 157 K HN 0.356 nan 8.250 nan 0.000 0.453 158 T N 1.547 116.074 114.554 -0.045 0.000 2.807 158 T HA 0.332 4.681 4.350 -0.001 0.000 0.279 158 T C -0.375 174.307 174.700 -0.030 0.000 0.993 158 T CA -0.758 61.317 62.100 -0.042 0.000 0.970 158 T CB 1.361 70.188 68.868 -0.069 0.000 0.950 158 T HN -0.107 nan 8.240 nan 0.000 0.441 159 M N 2.927 122.535 119.600 0.013 0.000 2.185 159 M HA 0.250 4.729 4.480 -0.001 0.000 0.357 159 M C -0.016 176.329 176.300 0.074 0.000 1.260 159 M CA -0.687 54.648 55.300 0.058 0.000 1.124 159 M CB 0.874 33.520 32.600 0.077 0.000 1.600 159 M HN 0.274 nan 8.290 nan 0.000 0.467 160 V N 4.004 123.991 119.914 0.121 0.000 2.229 160 V HA 0.081 4.201 4.120 -0.001 0.000 0.245 160 V C 1.143 177.430 176.094 0.323 0.000 1.243 160 V CA -0.450 61.963 62.300 0.189 0.000 1.176 160 V CB -1.223 30.726 31.823 0.209 0.000 1.323 160 V HN 0.982 nan 8.190 nan 0.000 0.499 161 T N 0.769 115.455 114.554 0.220 0.000 2.732 161 T HA 0.175 4.525 4.350 -0.001 0.000 0.287 161 T C 1.287 175.986 174.700 -0.002 0.000 0.993 161 T CA -0.298 61.907 62.100 0.176 0.000 0.966 161 T CB 1.107 70.012 68.868 0.062 0.000 1.047 161 T HN 0.441 nan 8.240 nan 0.000 0.527 162 R N -0.029 120.191 120.500 -0.466 0.000 2.096 162 R HA -0.098 4.242 4.340 -0.001 0.000 0.235 162 R C 2.370 178.485 176.300 -0.308 0.000 1.127 162 R CA 1.655 57.175 56.100 -0.968 0.000 0.968 162 R CB -0.281 29.433 30.300 -0.977 0.000 0.861 162 R HN 0.896 nan 8.270 nan 0.000 0.440 163 E N 0.032 120.141 120.200 -0.152 0.000 2.106 163 E HA -0.156 4.194 4.350 -0.001 0.000 0.192 163 E C 1.873 178.473 176.600 -0.001 0.000 0.984 163 E CA 0.825 57.189 56.400 -0.061 0.000 0.806 163 E CB 0.148 29.823 29.700 -0.042 0.000 0.750 163 E HN 0.258 nan 8.360 nan 0.000 0.458 164 I N 0.554 121.143 120.570 0.031 0.000 2.202 164 I HA -0.234 3.935 4.170 -0.001 0.000 0.242 164 I C 2.238 178.416 176.117 0.102 0.000 1.091 164 I CA 1.074 62.408 61.300 0.057 0.000 1.368 164 I CB -1.106 36.931 38.000 0.062 0.000 1.058 164 I HN 0.180 nan 8.210 nan 0.000 0.410 165 F N 2.056 122.031 119.950 0.041 0.000 2.120 165 F HA -0.265 4.261 4.527 -0.001 0.000 0.300 165 F C 2.502 178.381 175.800 0.131 0.000 1.095 165 F CA 1.848 59.929 58.000 0.134 0.000 1.249 165 F CB -0.206 38.962 39.000 0.280 0.000 0.995 165 F HN 0.055 nan 8.300 nan 0.000 0.480 166 A N 0.353 123.262 122.820 0.149 0.000 1.908 166 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 166 A C 2.310 179.950 177.584 0.093 0.000 1.181 166 A CA 1.882 53.969 52.037 0.083 0.000 0.627 166 A CB -0.734 18.279 19.000 0.021 0.000 0.818 166 A HN 0.461 nan 8.150 nan 0.000 0.445 167 R N -0.751 119.779 120.500 0.049 0.000 2.092 167 R HA 0.051 4.390 4.340 -0.001 0.000 0.231 167 R C 2.023 178.335 176.300 0.020 0.000 1.119 167 R CA 1.164 57.291 56.100 0.045 0.000 0.970 167 R CB -0.384 29.925 30.300 0.016 0.000 0.864 167 R HN 0.524 nan 8.270 nan 0.000 0.440 168 L N -1.331 119.865 121.223 -0.046 0.000 2.056 168 L HA -0.175 4.165 4.340 -0.001 0.000 0.207 168 L C 2.224 179.009 176.870 -0.141 0.000 1.078 168 L CA 1.134 55.895 54.840 -0.131 0.000 0.749 168 L CB -0.442 41.491 42.059 -0.210 0.000 0.901 168 L HN 0.333 nan 8.230 nan 0.000 0.433 169 W N 1.066 122.155 121.300 -0.352 0.000 2.354 169 W HA -0.231 4.428 4.660 -0.001 0.000 0.315 169 W C 2.592 179.170 176.519 0.098 0.000 1.206 169 W CA 2.295 59.520 57.345 -0.200 0.000 1.290 169 W CB -0.298 29.047 29.460 -0.192 0.000 1.152 169 W HN -0.025 nan 8.180 nan 0.000 0.489 170 T N 0.471 115.282 114.554 0.428 0.000 2.684 170 T HA -0.276 4.073 4.350 -0.001 0.000 0.267 170 T C 1.437 176.183 174.700 0.076 0.000 1.036 170 T CA 1.940 64.213 62.100 0.288 0.000 1.148 170 T CB -0.477 68.549 68.868 0.263 0.000 0.863 170 T HN 0.298 nan 8.240 nan 0.000 0.436 171 E N -0.223 119.988 120.200 0.019 0.000 2.058 171 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 171 E C 1.914 178.426 176.600 -0.147 0.000 0.997 171 E CA 1.248 57.620 56.400 -0.047 0.000 0.801 171 E CB -0.279 29.393 29.700 -0.046 0.000 0.746 171 E HN 0.601 nan 8.360 nan 0.000 0.450 172 Y N 0.066 120.146 120.300 -0.367 0.000 2.081 172 Y HA -0.304 4.246 4.550 -0.001 0.000 0.280 172 Y C 1.882 177.391 175.900 -0.653 0.000 1.163 172 Y CA 1.974 59.716 58.100 -0.598 0.000 1.135 172 Y CB -0.329 37.569 38.460 -0.937 0.000 0.970 172 Y HN 0.005 nan 8.280 nan 0.000 0.498 173 F N -2.205 117.500 119.950 -0.408 0.000 2.367 173 F HA -0.096 4.431 4.527 -0.001 0.000 0.298 173 F C 2.108 177.660 175.800 -0.413 0.000 1.094 173 F CA 0.941 58.596 58.000 -0.577 0.000 1.409 173 F CB -0.082 38.446 39.000 -0.787 0.000 1.064 173 F HN -0.085 nan 8.300 nan 0.000 0.528 174 V N -1.919 117.937 119.914 -0.098 0.000 3.379 174 V HA 0.057 4.176 4.120 -0.001 0.000 0.249 174 V C 0.847 176.907 176.094 -0.057 0.000 1.184 174 V CA 0.294 62.576 62.300 -0.029 0.000 1.106 174 V CB 0.465 32.318 31.823 0.049 0.000 0.826 174 V HN 0.138 nan 8.190 nan 0.000 0.465 175 S N 0.527 116.172 115.700 -0.092 0.000 2.548 175 S HA 0.106 4.575 4.470 -0.001 0.000 0.277 175 S C 0.808 175.434 174.600 0.044 0.000 1.315 175 S CA -0.060 58.126 58.200 -0.023 0.000 1.050 175 S CB 0.272 63.463 63.200 -0.015 0.000 0.918 175 S HN 0.517 nan 8.310 nan 0.000 0.497 176 N N 2.253 121.009 118.700 0.094 0.000 2.280 176 N HA 0.037 4.777 4.740 -0.001 0.000 0.192 176 N C -0.742 174.851 175.510 0.140 0.000 1.109 176 N CA -0.094 53.063 53.050 0.179 0.000 0.855 176 N CB 0.205 38.745 38.487 0.089 0.000 0.974 176 N HN 0.653 nan 8.380 nan 0.000 0.482 177 D N 0.429 120.888 120.400 0.098 0.000 2.274 177 D HA 0.122 4.761 4.640 -0.001 0.000 0.239 177 D C 0.746 177.030 176.300 -0.027 0.000 1.104 177 D CA -0.331 53.660 54.000 -0.014 0.000 0.840 177 D CB 0.872 41.666 40.800 -0.009 0.000 1.100 177 D HN 0.012 nan 8.370 nan 0.000 0.477 178 R N 2.482 122.819 120.500 -0.273 0.000 2.357 178 R HA 0.061 4.400 4.340 -0.001 0.000 0.202 178 R C 1.480 177.739 176.300 -0.068 0.000 1.047 178 R CA 0.711 56.612 56.100 -0.332 0.000 1.034 178 R CB 0.186 30.180 30.300 -0.509 0.000 0.875 178 R HN 0.480 nan 8.270 nan 0.000 0.473 179 G N 0.740 109.519 108.800 -0.034 0.000 2.796 179 G HA2 0.135 4.095 3.960 -0.001 0.000 0.210 179 G HA3 0.135 4.095 3.960 -0.001 0.000 0.210 179 G C 0.444 175.358 174.900 0.022 0.000 1.146 179 G CA 0.006 45.105 45.100 -0.003 0.000 0.779 179 G HN 0.290 nan 8.290 nan 0.000 0.535 180 A N 0.751 123.593 122.820 0.036 0.000 2.520 180 A HA 0.361 4.681 4.320 -0.001 0.000 0.245 180 A C 1.335 178.951 177.584 0.053 0.000 1.072 180 A CA -0.005 52.048 52.037 0.026 0.000 0.761 180 A CB 0.377 19.390 19.000 0.022 0.000 1.004 180 A HN 0.341 nan 8.150 nan 0.000 0.499 181 K N 2.650 123.042 120.400 -0.013 0.000 2.209 181 K HA -0.124 4.196 4.320 -0.001 0.000 0.204 181 K C 1.885 178.481 176.600 -0.007 0.000 1.048 181 K CA 1.386 57.636 56.287 -0.061 0.000 0.940 181 K CB -0.033 32.382 32.500 -0.141 0.000 0.729 181 K HN 0.807 nan 8.250 nan 0.000 0.451 182 G N 1.565 110.343 108.800 -0.038 0.000 2.509 182 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.218 182 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.218 182 G C 1.143 176.005 174.900 -0.064 0.000 1.124 182 G CA 0.232 45.270 45.100 -0.103 0.000 0.776 182 G HN 0.215 nan 8.290 nan 0.000 0.547 183 N N 0.756 119.473 118.700 0.027 0.000 2.443 183 N HA -0.059 4.681 4.740 -0.001 0.000 0.184 183 N C 1.175 176.682 175.510 -0.004 0.000 1.037 183 N CA 0.640 53.685 53.050 -0.008 0.000 0.896 183 N CB -0.255 38.253 38.487 0.035 0.000 0.959 183 N HN 0.533 nan 8.380 nan 0.000 0.442 184 H N -0.598 118.422 119.070 -0.084 0.000 2.517 184 H HA 0.110 4.666 4.556 -0.001 0.000 0.282 184 H C 1.459 176.643 175.328 -0.241 0.000 1.023 184 H CA -0.328 55.661 56.048 -0.098 0.000 1.169 184 H CB 0.490 30.204 29.762 -0.080 0.000 1.454 184 H HN 0.043 nan 8.280 nan 0.000 0.556 185 L N 0.502 121.485 121.223 -0.399 0.000 2.187 185 L HA -0.158 4.181 4.340 -0.001 0.000 0.213 185 L C 0.704 177.107 176.870 -0.778 0.000 1.100 185 L CA 1.691 56.094 54.840 -0.727 0.000 0.765 185 L CB -0.334 40.952 42.059 -1.289 0.000 0.904 185 L HN 0.063 nan 8.230 nan 0.000 0.437 186 F N 0.054 119.773 119.950 -0.385 0.000 2.708 186 F HA 0.636 5.162 4.527 -0.001 0.000 0.300 186 F C 0.963 176.606 175.800 -0.260 0.000 1.118 186 F CA -0.517 57.163 58.000 -0.533 0.000 1.307 186 F CB -0.293 38.403 39.000 -0.507 0.000 0.986 186 F HN 0.008 nan 8.300 nan 0.000 0.522 187 G N 0.830 109.644 108.800 0.023 0.000 3.326 187 G HA2 0.051 4.010 3.960 -0.001 0.000 0.681 187 G HA3 0.051 4.010 3.960 -0.001 0.000 0.681 187 G C -0.115 174.851 174.900 0.110 0.000 1.255 187 G CA -0.866 44.312 45.100 0.131 0.000 0.976 187 G HN 0.350 nan 8.290 nan 0.000 0.563 188 T N 0.438 115.076 114.554 0.139 0.000 2.923 188 T HA 0.281 4.631 4.350 -0.001 0.000 0.309 188 T C 0.945 175.619 174.700 -0.044 0.000 1.059 188 T CA 0.083 62.239 62.100 0.093 0.000 1.133 188 T CB 1.050 70.043 68.868 0.208 0.000 1.053 188 T HN 0.928 nan 8.240 nan 0.000 0.530 189 L N 3.254 124.322 121.223 -0.257 0.000 2.375 189 L HA 0.339 4.678 4.340 -0.001 0.000 0.271 189 L C 1.489 178.324 176.870 -0.059 0.000 1.107 189 L CA -0.386 54.367 54.840 -0.146 0.000 0.806 189 L CB 0.970 42.911 42.059 -0.196 0.000 1.146 189 L HN 0.885 nan 8.230 nan 0.000 0.447 190 K N 2.359 122.756 120.400 -0.005 0.000 8.933 190 K HA -0.402 3.918 4.320 -0.001 0.000 0.433 190 K C 0.534 177.146 176.600 0.020 0.000 0.526 190 K CA 2.588 58.883 56.287 0.013 0.000 1.517 190 K CB -1.625 30.881 32.500 0.011 0.000 0.800 190 K HN 1.106 nan 8.250 nan 0.000 1.082 191 L N 0.000 121.237 121.223 0.023 0.000 2.949 191 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 191 L CA 0.000 54.864 54.840 0.040 0.000 0.813 191 L CB 0.000 42.095 42.059 0.059 0.000 0.961 191 L HN 0.000 nan 8.230 nan 0.000 0.502