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 1yms_1_A DATA FIRST_RESID 25 DATA SEQUENCE QTSAVQQKLA ALEKSSGGRL GVALIDTADN TQVXLYRGDE RFPMCSTSKV DATA SEQUENCE MAAAAVLKQS ETQKQLLNQP VEIKPADLVN YNPIAEKHVN GTMTLAELSA DATA SEQUENCE AALQYSDNTA MNKLIAQLGG PGGVTAFARA IGDETFRLDR TEPTLNTAIP DATA SEQUENCE GDPRDTTTPR AMAQTLRQLT LGHALGETQR AQLVTWLKGN TTGAASIRAG DATA SEQUENCE LPTSWTAGDK TGSGXDYGTT NDIAVIWPXQ GRAPLVLVTY FTQPQQNAES DATA SEQUENCE RRDVLASAAR IIAEGL 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 25 Q HA 0.000 nan 4.340 nan 0.000 0.214 25 Q C 0.000 176.019 176.000 0.031 0.000 1.003 25 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 25 Q CB 0.000 28.749 28.738 0.019 0.000 1.108 26 T N 2.118 116.694 114.554 0.035 0.000 2.786 26 T HA 0.689 5.040 4.350 0.000 0.000 0.283 26 T C 0.455 175.180 174.700 0.041 0.000 0.992 26 T CA 0.095 62.225 62.100 0.050 0.000 0.954 26 T CB 1.027 69.929 68.868 0.057 0.000 0.934 26 T HN 1.306 nan 8.240 nan 0.000 0.440 27 S N 2.231 117.958 115.700 0.045 0.000 2.669 27 S HA 0.648 5.118 4.470 0.000 0.000 0.270 27 S C 1.820 176.435 174.600 0.026 0.000 1.225 27 S CA -0.342 57.878 58.200 0.032 0.000 0.991 27 S CB 0.898 64.117 63.200 0.031 0.000 0.987 27 S HN 0.730 nan 8.310 nan 0.000 0.552 28 A N 0.788 123.617 122.820 0.015 0.000 1.908 28 A HA -0.010 4.310 4.320 0.000 0.000 0.218 28 A C 2.171 179.753 177.584 -0.003 0.000 1.181 28 A CA 1.772 53.813 52.037 0.006 0.000 0.627 28 A CB -1.435 17.566 19.000 0.002 0.000 0.818 28 A HN 0.781 nan 8.150 nan 0.000 0.445 29 V N -0.109 119.805 119.914 -0.000 0.000 2.343 29 V HA -0.318 3.802 4.120 0.000 0.000 0.247 29 V C 2.645 178.724 176.094 -0.024 0.000 1.051 29 V CA 2.290 64.582 62.300 -0.014 0.000 1.036 29 V CB -0.880 30.942 31.823 -0.002 0.000 0.654 29 V HN 0.650 nan 8.190 nan 0.000 0.451 30 Q N -0.676 119.136 119.800 0.020 0.000 2.124 30 Q HA -0.279 4.061 4.340 0.000 0.000 0.202 30 Q C 2.346 178.348 176.000 0.003 0.000 0.977 30 Q CA 1.765 57.606 55.803 0.063 0.000 0.850 30 Q CB -0.164 28.668 28.738 0.158 0.000 0.901 30 Q HN 0.673 nan 8.270 nan 0.000 0.429 31 Q N 0.946 120.751 119.800 0.008 0.000 2.079 31 Q HA -0.172 4.169 4.340 0.000 0.000 0.200 31 Q C 1.670 177.637 176.000 -0.056 0.000 0.974 31 Q CA 1.224 57.025 55.803 -0.002 0.000 0.840 31 Q CB 0.205 28.948 28.738 0.008 0.000 0.898 31 Q HN 0.216 nan 8.270 nan 0.000 0.430 32 K N 0.014 120.372 120.400 -0.071 0.000 2.097 32 K HA -0.103 4.217 4.320 0.000 0.000 0.205 32 K C 2.091 178.594 176.600 -0.160 0.000 1.050 32 K CA 1.031 57.263 56.287 -0.091 0.000 0.938 32 K CB -0.039 32.417 32.500 -0.073 0.000 0.718 32 K HN 0.242 nan 8.250 nan 0.000 0.442 33 L N 0.434 121.505 121.223 -0.254 0.000 2.093 33 L HA -0.145 4.195 4.340 0.000 0.000 0.208 33 L C 2.550 179.073 176.870 -0.577 0.000 1.085 33 L CA 0.916 55.489 54.840 -0.444 0.000 0.755 33 L CB -0.527 41.164 42.059 -0.613 0.000 0.904 33 L HN 0.197 nan 8.230 nan 0.000 0.435 34 A N 0.073 122.596 122.820 -0.494 0.000 1.930 34 A HA -0.126 4.195 4.320 0.000 0.000 0.217 34 A C 2.527 180.066 177.584 -0.074 0.000 1.175 34 A CA 1.611 53.524 52.037 -0.206 0.000 0.627 34 A CB -0.573 18.455 19.000 0.045 0.000 0.815 34 A HN 0.386 nan 8.150 nan 0.000 0.443 35 A N -0.417 122.355 122.820 -0.080 0.000 1.930 35 A HA 0.034 4.354 4.320 0.000 0.000 0.217 35 A C 2.118 179.674 177.584 -0.047 0.000 1.175 35 A CA 1.609 53.621 52.037 -0.041 0.000 0.627 35 A CB -0.573 18.402 19.000 -0.041 0.000 0.815 35 A HN 0.757 nan 8.150 nan 0.000 0.443 36 L N 0.218 121.388 121.223 -0.089 0.000 2.017 36 L HA -0.143 4.197 4.340 0.000 0.000 0.208 36 L C 2.239 179.082 176.870 -0.045 0.000 1.073 36 L CA 2.792 57.580 54.840 -0.087 0.000 0.745 36 L CB -0.688 41.292 42.059 -0.132 0.000 0.894 36 L HN 0.591 nan 8.230 nan 0.000 0.432 37 E N -0.304 119.881 120.200 -0.026 0.000 2.058 37 E HA -0.325 4.025 4.350 0.000 0.000 0.194 37 E C 2.284 178.960 176.600 0.126 0.000 0.997 37 E CA 1.606 58.071 56.400 0.109 0.000 0.801 37 E CB -0.175 29.632 29.700 0.178 0.000 0.746 37 E HN 0.559 nan 8.360 nan 0.000 0.450 38 K N -0.015 120.432 120.400 0.079 0.000 2.063 38 K HA -0.114 4.206 4.320 0.000 0.000 0.208 38 K C 2.130 178.768 176.600 0.064 0.000 1.048 38 K CA 1.703 58.035 56.287 0.075 0.000 0.928 38 K CB -0.022 32.509 32.500 0.052 0.000 0.713 38 K HN 0.013 nan 8.250 nan 0.000 0.442 39 S N 0.137 115.861 115.700 0.039 0.000 2.453 39 S HA -0.090 4.380 4.470 0.000 0.000 0.231 39 S C 1.814 176.442 174.600 0.047 0.000 1.005 39 S CA 1.149 59.366 58.200 0.029 0.000 0.949 39 S CB -0.004 63.196 63.200 0.001 0.000 0.774 39 S HN 0.529 nan 8.310 nan 0.000 0.510 40 S N 0.727 116.473 115.700 0.075 0.000 2.470 40 S HA 0.258 4.728 4.470 0.000 0.000 0.225 40 S C 1.780 176.520 174.600 0.233 0.000 1.006 40 S CA 0.918 59.195 58.200 0.129 0.000 0.934 40 S CB -0.395 62.870 63.200 0.109 0.000 0.778 40 S HN 0.720 nan 8.310 nan 0.000 0.517 41 G N 0.343 109.257 108.800 0.190 0.000 2.212 41 G HA2 -0.141 3.820 3.960 0.000 0.000 0.266 41 G HA3 -0.141 3.820 3.960 0.000 0.000 0.266 41 G C 0.499 175.493 174.900 0.157 0.000 0.978 41 G CA 0.296 45.487 45.100 0.153 0.000 0.632 41 G HN 1.132 nan 8.290 nan 0.000 0.537 42 G N -0.966 107.993 108.800 0.266 0.000 2.857 42 G HA2 0.679 4.639 3.960 0.000 0.000 0.217 42 G HA3 0.679 4.639 3.960 0.000 0.000 0.217 42 G C -0.290 174.660 174.900 0.083 0.000 1.357 42 G CA -0.210 44.891 45.100 0.003 0.000 1.033 42 G HN 0.591 nan 8.290 nan 0.000 0.571 43 R N -0.664 119.787 120.500 -0.082 0.000 2.439 43 R HA 0.552 4.892 4.340 0.000 0.000 0.310 43 R C -1.657 174.909 176.300 0.442 0.000 0.955 43 R CA -0.627 55.581 56.100 0.180 0.000 0.853 43 R CB 1.333 31.667 30.300 0.057 0.000 1.171 43 R HN 0.355 nan 8.270 nan 0.000 0.449 44 L N 3.318 124.898 121.223 0.596 0.000 2.317 44 L HA 0.759 5.099 4.340 0.000 0.000 0.281 44 L C -0.716 176.439 176.870 0.475 0.000 1.024 44 L CA -0.051 55.134 54.840 0.576 0.000 0.810 44 L CB 2.068 44.399 42.059 0.452 0.000 1.240 44 L HN 0.727 nan 8.230 nan 0.000 0.427 45 G N 4.279 113.069 108.800 -0.016 0.000 2.609 45 G HA2 0.640 4.600 3.960 0.000 0.000 0.308 45 G HA3 0.640 4.600 3.960 0.000 0.000 0.308 45 G C -1.879 172.926 174.900 -0.159 0.000 1.369 45 G CA -0.424 44.552 45.100 -0.206 0.000 0.958 45 G HN 0.551 nan 8.290 nan 0.000 0.499 46 V N 0.647 120.569 119.914 0.013 0.000 2.789 46 V HA 0.877 4.997 4.120 0.000 0.000 0.311 46 V C -0.104 175.974 176.094 -0.027 0.000 1.073 46 V CA -0.772 61.511 62.300 -0.029 0.000 0.921 46 V CB 1.813 33.662 31.823 0.044 0.000 1.009 46 V HN 1.282 nan 8.190 nan 0.000 0.426 47 A N 4.301 127.072 122.820 -0.081 0.000 2.402 47 A HA 0.851 5.171 4.320 0.000 0.000 0.291 47 A C -1.537 176.011 177.584 -0.061 0.000 1.051 47 A CA -0.398 51.605 52.037 -0.056 0.000 0.716 47 A CB 1.449 20.408 19.000 -0.068 0.000 1.223 47 A HN 1.002 nan 8.150 nan 0.000 0.425 48 L N 3.157 124.359 121.223 -0.035 0.000 2.346 48 L HA 0.850 5.190 4.340 0.000 0.000 0.276 48 L C -1.242 175.606 176.870 -0.037 0.000 1.006 48 L CA -0.397 54.421 54.840 -0.037 0.000 0.817 48 L CB 1.274 43.321 42.059 -0.019 0.000 1.272 48 L HN 0.584 nan 8.230 nan 0.000 0.421 49 I N 4.103 124.642 120.570 -0.051 0.000 2.418 49 I HA 0.320 4.490 4.170 0.000 0.000 0.287 49 I C -1.109 174.970 176.117 -0.063 0.000 1.008 49 I CA -0.561 60.709 61.300 -0.050 0.000 1.104 49 I CB 1.775 39.742 38.000 -0.056 0.000 1.264 49 I HN 0.565 nan 8.210 nan 0.000 0.438 50 D N 4.681 125.050 120.400 -0.052 0.000 2.396 50 D HA 0.096 4.736 4.640 0.000 0.000 0.225 50 D C 1.196 177.457 176.300 -0.064 0.000 1.121 50 D CA -0.292 53.670 54.000 -0.062 0.000 0.853 50 D CB 1.435 42.209 40.800 -0.042 0.000 1.043 50 D HN 0.655 nan 8.370 nan 0.000 0.500 51 T N 0.885 115.388 114.554 -0.085 0.000 3.163 51 T HA 0.060 4.410 4.350 0.000 0.000 0.260 51 T C 1.638 176.305 174.700 -0.054 0.000 1.156 51 T CA 0.593 62.652 62.100 -0.069 0.000 1.072 51 T CB 0.047 68.866 68.868 -0.082 0.000 0.937 51 T HN 0.272 nan 8.240 nan 0.000 0.528 52 A N 2.579 125.365 122.820 -0.058 0.000 1.969 52 A HA 0.030 4.350 4.320 0.000 0.000 0.218 52 A C 1.856 179.421 177.584 -0.030 0.000 1.169 52 A CA 1.462 53.472 52.037 -0.045 0.000 0.635 52 A CB -0.243 18.727 19.000 -0.050 0.000 0.810 52 A HN 0.756 nan 8.150 nan 0.000 0.445 53 D N -4.533 115.849 120.400 -0.029 0.000 2.530 53 D HA 0.052 4.692 4.640 0.000 0.000 0.253 53 D C 0.085 176.374 176.300 -0.018 0.000 1.338 53 D CA 0.200 54.188 54.000 -0.019 0.000 0.806 53 D CB -0.713 40.078 40.800 -0.015 0.000 1.160 53 D HN 0.169 nan 8.370 nan 0.000 0.514 54 N N 0.298 118.984 118.700 -0.024 0.000 2.828 54 N HA -0.155 4.585 4.740 0.000 0.000 0.248 54 N C -0.137 175.362 175.510 -0.018 0.000 1.044 54 N CA 1.536 54.573 53.050 -0.022 0.000 0.851 54 N CB -2.330 36.148 38.487 -0.015 0.000 1.136 54 N HN 0.683 nan 8.380 nan 0.000 0.572 55 T N -1.705 112.839 114.554 -0.017 0.000 2.868 55 T HA 0.473 4.823 4.350 0.000 0.000 0.292 55 T C 0.282 174.974 174.700 -0.013 0.000 1.028 55 T CA -0.268 61.825 62.100 -0.011 0.000 1.059 55 T CB 1.927 70.791 68.868 -0.007 0.000 0.991 55 T HN 0.148 nan 8.240 nan 0.000 0.531 56 Q N 0.384 120.180 119.800 -0.006 0.000 2.394 56 Q HA 0.715 5.055 4.340 0.000 0.000 0.273 56 Q C -1.100 174.902 176.000 0.005 0.000 1.089 56 Q CA -1.053 54.747 55.803 -0.005 0.000 0.812 56 Q CB 2.723 31.458 28.738 -0.005 0.000 1.353 56 Q HN 0.564 nan 8.270 nan 0.000 0.438 60 Y N 2.237 122.549 120.300 0.018 0.000 2.331 60 Y HA 0.545 5.095 4.550 0.000 0.000 0.326 60 Y C 0.325 176.275 175.900 0.083 0.000 1.020 60 Y CA -0.810 57.316 58.100 0.043 0.000 1.136 60 Y CB 1.389 39.870 38.460 0.035 0.000 1.157 60 Y HN 0.589 nan 8.280 nan 0.000 0.444 61 R N 2.989 123.233 120.500 -0.427 0.000 3.516 61 R HA -0.224 4.117 4.340 0.000 0.000 0.271 61 R C 1.164 177.500 176.300 0.061 0.000 1.098 61 R CA 0.770 56.772 56.100 -0.163 0.000 0.732 61 R CB -1.579 28.701 30.300 -0.034 0.000 1.152 61 R HN 1.009 nan 8.270 nan 0.000 0.455 62 G N 0.267 109.078 108.800 0.019 0.000 2.470 62 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 62 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 62 G C 0.795 175.743 174.900 0.080 0.000 1.121 62 G CA 0.903 46.035 45.100 0.053 0.000 0.766 62 G HN 0.378 nan 8.290 nan 0.000 0.553 63 D N 0.127 120.565 120.400 0.063 0.000 2.440 63 D HA 0.123 4.763 4.640 0.000 0.000 0.216 63 D C 0.372 176.710 176.300 0.063 0.000 1.150 63 D CA 0.001 54.037 54.000 0.060 0.000 0.832 63 D CB 0.639 41.454 40.800 0.025 0.000 0.992 63 D HN 0.415 nan 8.370 nan 0.000 0.502 64 E N 0.961 121.224 120.200 0.105 0.000 2.277 64 E HA 0.326 4.676 4.350 0.000 0.000 0.274 64 E C 0.250 176.893 176.600 0.073 0.000 1.022 64 E CA -0.506 55.906 56.400 0.020 0.000 0.853 64 E CB 1.906 31.568 29.700 -0.064 0.000 1.086 64 E HN -0.138 nan 8.360 nan 0.000 0.397 65 R N 1.577 122.026 120.500 -0.085 0.000 2.441 65 R HA 0.398 4.738 4.340 0.000 0.000 0.284 65 R C -0.787 175.371 176.300 -0.235 0.000 1.070 65 R CA -0.044 56.036 56.100 -0.033 0.000 1.047 65 R CB 0.533 30.789 30.300 -0.073 0.000 1.016 65 R HN 0.328 nan 8.270 nan 0.000 0.477 66 F N 1.831 121.766 119.950 -0.025 0.000 2.599 66 F HA 0.370 4.898 4.527 0.001 0.000 0.311 66 F C -2.073 173.596 175.800 -0.219 0.000 1.076 66 F CA -2.798 55.141 58.000 -0.102 0.000 0.937 66 F CB 1.969 40.941 39.000 -0.046 0.000 1.282 66 F HN 0.309 nan 8.300 nan 0.000 0.460 67 P HA 0.260 nan 4.420 nan 0.000 0.276 67 P C 0.337 177.474 177.300 -0.271 0.000 1.243 67 P CA -0.031 62.983 63.100 -0.144 0.000 0.768 67 P CB 0.646 32.281 31.700 -0.109 0.000 0.856 68 M N 1.110 120.558 119.600 -0.254 0.000 2.200 68 M HA -0.100 4.380 4.480 0.000 0.000 0.265 68 M C 0.952 177.161 176.300 -0.152 0.000 1.066 68 M CA 0.997 56.132 55.300 -0.276 0.000 1.127 68 M CB -0.634 31.911 32.600 -0.091 0.000 1.379 68 M HN 0.417 nan 8.290 nan 0.000 0.420 69 C N -1.008 118.238 119.300 -0.090 0.000 0.168 69 C HA -0.266 4.194 4.460 0.000 0.000 0.017 69 C C 2.112 177.113 174.990 0.018 0.000 0.171 69 C CA 0.604 59.605 59.018 -0.030 0.000 0.499 69 C CB -1.770 25.954 27.740 -0.027 0.000 3.212 69 C HN 0.568 nan 8.230 nan 0.000 1.118 70 S N 0.930 116.654 115.700 0.040 0.000 2.547 70 S HA -0.095 4.375 4.470 0.000 0.000 0.235 70 S C 1.608 176.269 174.600 0.103 0.000 0.980 70 S CA 1.604 59.847 58.200 0.071 0.000 0.941 70 S CB -0.458 62.785 63.200 0.071 0.000 0.763 70 S HN 0.976 nan 8.310 nan 0.000 0.532 71 T N 0.407 115.035 114.554 0.122 0.000 3.007 71 T HA -0.082 4.268 4.350 0.000 0.000 0.270 71 T C 1.871 176.699 174.700 0.212 0.000 1.107 71 T CA 1.185 63.395 62.100 0.184 0.000 1.118 71 T CB -0.550 68.494 68.868 0.292 0.000 0.889 71 T HN 0.476 nan 8.240 nan 0.000 0.506 72 S N 1.599 117.420 115.700 0.203 0.000 2.474 72 S HA -0.023 4.448 4.470 0.000 0.000 0.235 72 S C 1.845 176.590 174.600 0.242 0.000 0.997 72 S CA 0.410 58.790 58.200 0.300 0.000 0.949 72 S CB -0.489 62.842 63.200 0.218 0.000 0.766 72 S HN 0.612 nan 8.310 nan 0.000 0.517 73 K N 0.844 121.338 120.400 0.156 0.000 2.283 73 K HA 0.050 4.370 4.320 0.000 0.000 0.202 73 K C 1.853 178.510 176.600 0.095 0.000 1.048 73 K CA 1.041 57.391 56.287 0.106 0.000 0.948 73 K CB -0.388 32.155 32.500 0.071 0.000 0.742 73 K HN 0.282 nan 8.250 nan 0.000 0.458 74 V N 1.202 121.190 119.914 0.123 0.000 2.343 74 V HA -0.253 3.868 4.120 0.000 0.000 0.247 74 V C 2.248 178.402 176.094 0.101 0.000 1.051 74 V CA 1.573 63.943 62.300 0.116 0.000 1.036 74 V CB -0.303 31.598 31.823 0.130 0.000 0.654 74 V HN 0.318 nan 8.190 nan 0.000 0.451 75 M N 0.616 120.278 119.600 0.103 0.000 2.117 75 M HA -0.054 4.427 4.480 0.000 0.000 0.262 75 M C 2.031 178.345 176.300 0.022 0.000 1.065 75 M CA 2.099 57.421 55.300 0.037 0.000 1.114 75 M CB -0.648 31.815 32.600 -0.228 0.000 1.361 75 M HN 0.268 nan 8.290 nan 0.000 0.408 76 A N -0.443 122.408 122.820 0.051 0.000 1.873 76 A HA 0.076 4.396 4.320 0.000 0.000 0.215 76 A C 2.346 179.895 177.584 -0.058 0.000 1.186 76 A CA 1.882 53.923 52.037 0.007 0.000 0.616 76 A CB -1.417 17.613 19.000 0.050 0.000 0.823 76 A HN 0.595 nan 8.150 nan 0.000 0.442 77 A N -0.129 122.676 122.820 -0.024 0.000 1.933 77 A HA 0.158 4.478 4.320 0.000 0.000 0.218 77 A C 2.474 180.049 177.584 -0.015 0.000 1.175 77 A CA 2.066 54.092 52.037 -0.019 0.000 0.628 77 A CB -0.958 18.043 19.000 0.002 0.000 0.814 77 A HN 1.057 nan 8.150 nan 0.000 0.444 78 A N -0.217 122.575 122.820 -0.047 0.000 1.933 78 A HA 0.191 4.511 4.320 0.000 0.000 0.218 78 A C 2.457 179.681 177.584 -0.600 0.000 1.175 78 A CA 1.906 53.863 52.037 -0.132 0.000 0.628 78 A CB -0.879 18.154 19.000 0.055 0.000 0.814 78 A HN 1.022 nan 8.150 nan 0.000 0.444 79 A N -0.592 121.703 122.820 -0.875 0.000 1.933 79 A HA 0.021 4.342 4.320 0.000 0.000 0.218 79 A C 2.190 179.458 177.584 -0.528 0.000 1.175 79 A CA 1.739 53.041 52.037 -1.226 0.000 0.628 79 A CB -0.766 17.832 19.000 -0.669 0.000 0.814 79 A HN 0.369 nan 8.150 nan 0.000 0.444 80 V N -0.062 119.686 119.914 -0.277 0.000 2.453 80 V HA -0.200 3.920 4.120 0.000 0.000 0.247 80 V C 2.512 178.556 176.094 -0.083 0.000 1.048 80 V CA 1.660 63.884 62.300 -0.126 0.000 1.049 80 V CB -0.691 31.098 31.823 -0.058 0.000 0.672 80 V HN 0.556 nan 8.190 nan 0.000 0.457 81 L N 0.041 121.223 121.223 -0.068 0.000 2.083 81 L HA -0.208 4.132 4.340 0.000 0.000 0.209 81 L C 2.616 179.456 176.870 -0.050 0.000 1.083 81 L CA 1.672 56.505 54.840 -0.012 0.000 0.752 81 L CB -0.522 41.552 42.059 0.025 0.000 0.899 81 L HN 0.298 nan 8.230 nan 0.000 0.433 82 K N 0.396 120.717 120.400 -0.132 0.000 2.057 82 K HA -0.197 4.123 4.320 0.000 0.000 0.207 82 K C 2.047 178.632 176.600 -0.026 0.000 1.049 82 K CA 1.587 57.842 56.287 -0.054 0.000 0.931 82 K CB -0.206 32.264 32.500 -0.049 0.000 0.714 82 K HN 0.296 nan 8.250 nan 0.000 0.440 83 Q N -0.064 119.701 119.800 -0.058 0.000 2.124 83 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 83 Q C 1.931 177.927 176.000 -0.006 0.000 0.977 83 Q CA 1.769 57.559 55.803 -0.021 0.000 0.850 83 Q CB -0.212 28.508 28.738 -0.030 0.000 0.901 83 Q HN 0.550 nan 8.270 nan 0.000 0.429 84 S N 0.328 116.023 115.700 -0.008 0.000 2.507 84 S HA -0.125 4.345 4.470 0.000 0.000 0.235 84 S C 1.408 176.012 174.600 0.006 0.000 0.988 84 S CA 0.759 58.962 58.200 0.005 0.000 0.944 84 S CB -0.078 63.130 63.200 0.014 0.000 0.762 84 S HN 0.331 nan 8.310 nan 0.000 0.526 85 E N 1.173 121.378 120.200 0.008 0.000 2.204 85 E HA -0.075 4.276 4.350 0.000 0.000 0.194 85 E C 1.590 178.199 176.600 0.014 0.000 0.989 85 E CA 1.481 57.889 56.400 0.014 0.000 0.824 85 E CB -0.174 29.541 29.700 0.025 0.000 0.756 85 E HN 0.912 nan 8.360 nan 0.000 0.477 86 T N -2.465 112.097 114.554 0.014 0.000 3.054 86 T HA 0.162 4.512 4.350 0.000 0.000 0.255 86 T C 0.526 175.233 174.700 0.010 0.000 1.035 86 T CA -0.318 61.791 62.100 0.014 0.000 0.941 86 T CB 0.363 69.242 68.868 0.017 0.000 1.026 86 T HN -0.105 nan 8.240 nan 0.000 0.533 87 Q N 1.058 120.864 119.800 0.009 0.000 2.891 87 Q HA 0.328 4.668 4.340 0.000 0.000 0.242 87 Q C 0.656 176.661 176.000 0.008 0.000 0.959 87 Q CA -0.387 55.421 55.803 0.008 0.000 0.707 87 Q CB 1.825 30.568 28.738 0.007 0.000 1.283 87 Q HN 0.240 nan 8.270 nan 0.000 0.480 88 K N 1.119 121.523 120.400 0.006 0.000 2.218 88 K HA -0.200 4.120 4.320 0.000 0.000 0.205 88 K C 0.873 177.477 176.600 0.007 0.000 1.046 88 K CA 1.520 57.810 56.287 0.005 0.000 0.933 88 K CB 0.495 32.997 32.500 0.003 0.000 0.728 88 K HN 0.403 nan 8.250 nan 0.000 0.454 89 Q N 0.244 120.049 119.800 0.008 0.000 2.282 89 Q HA 0.019 4.360 4.340 0.000 0.000 0.206 89 Q C 1.590 177.598 176.000 0.012 0.000 0.878 89 Q CA -0.003 55.806 55.803 0.010 0.000 0.944 89 Q CB 0.353 29.095 28.738 0.008 0.000 1.100 89 Q HN 0.234 nan 8.270 nan 0.000 0.509 90 L N 0.580 121.811 121.223 0.013 0.000 2.012 90 L HA -0.154 4.187 4.340 0.000 0.000 0.210 90 L C 1.808 178.691 176.870 0.022 0.000 1.073 90 L CA 1.724 56.572 54.840 0.014 0.000 0.748 90 L CB -0.536 41.530 42.059 0.012 0.000 0.891 90 L HN 0.196 nan 8.230 nan 0.000 0.431 91 L N -0.328 120.916 121.223 0.036 0.000 2.353 91 L HA -0.155 4.185 4.340 0.000 0.000 0.220 91 L C 1.432 178.329 176.870 0.044 0.000 1.133 91 L CA 0.625 55.501 54.840 0.059 0.000 0.798 91 L CB -0.629 41.487 42.059 0.094 0.000 0.922 91 L HN 0.401 nan 8.230 nan 0.000 0.445 92 N N -0.388 118.329 118.700 0.028 0.000 2.336 92 N HA -0.027 4.713 4.740 0.000 0.000 0.189 92 N C 0.533 176.048 175.510 0.008 0.000 1.113 92 N CA 0.155 53.217 53.050 0.019 0.000 0.858 92 N CB 0.172 38.668 38.487 0.016 0.000 0.970 92 N HN 0.389 nan 8.380 nan 0.000 0.471 93 Q N 2.611 122.415 119.800 0.006 0.000 2.289 93 Q HA 0.107 4.447 4.340 0.000 0.000 0.273 93 Q C -2.331 173.662 176.000 -0.011 0.000 1.029 93 Q CA -1.407 54.395 55.803 -0.001 0.000 0.896 93 Q CB 0.911 29.649 28.738 -0.000 0.000 1.182 93 Q HN 0.090 nan 8.270 nan 0.000 0.385 94 P HA 0.076 nan 4.420 nan 0.000 0.279 94 P C -1.136 176.150 177.300 -0.022 0.000 1.239 94 P CA -0.175 62.912 63.100 -0.021 0.000 0.789 94 P CB 1.179 32.871 31.700 -0.014 0.000 0.933 95 V N 3.140 123.034 119.914 -0.034 0.000 2.531 95 V HA 0.219 4.340 4.120 0.000 0.000 0.301 95 V C 0.409 176.486 176.094 -0.028 0.000 1.034 95 V CA -0.729 61.553 62.300 -0.029 0.000 0.865 95 V CB 1.649 33.450 31.823 -0.036 0.000 0.995 95 V HN 0.506 nan 8.190 nan 0.000 0.424 96 E N 4.455 124.645 120.200 -0.015 0.000 2.360 96 E HA 0.280 4.630 4.350 0.000 0.000 0.269 96 E C -0.886 175.710 176.600 -0.007 0.000 1.022 96 E CA -0.197 56.199 56.400 -0.008 0.000 0.887 96 E CB 0.915 30.614 29.700 -0.002 0.000 0.990 96 E HN 0.347 nan 8.360 nan 0.000 0.426 97 I N 3.825 124.397 120.570 0.002 0.000 2.382 97 I HA 0.262 4.433 4.170 0.000 0.000 0.286 97 I C 0.035 176.158 176.117 0.010 0.000 1.002 97 I CA -0.788 60.516 61.300 0.007 0.000 1.135 97 I CB 0.861 38.875 38.000 0.025 0.000 1.288 97 I HN 0.269 nan 8.210 nan 0.000 0.448 98 K N 7.083 127.486 120.400 0.004 0.000 2.166 98 K HA 0.495 4.816 4.320 0.000 0.000 0.245 98 K C -1.797 174.803 176.600 0.001 0.000 0.967 98 K CA -2.045 54.244 56.287 0.003 0.000 0.863 98 K CB 1.397 33.898 32.500 0.002 0.000 1.107 98 K HN 0.045 nan 8.250 nan 0.000 0.436 99 P HA -0.187 nan 4.420 nan 0.000 0.216 99 P C 0.828 178.127 177.300 -0.001 0.000 1.150 99 P CA 1.596 64.694 63.100 -0.002 0.000 0.843 99 P CB 0.225 31.923 31.700 -0.003 0.000 0.787 100 A N -0.573 122.248 122.820 0.000 0.000 2.121 100 A HA -0.167 4.154 4.320 0.000 0.000 0.218 100 A C 1.718 179.304 177.584 0.003 0.000 1.154 100 A CA 1.534 53.572 52.037 0.002 0.000 0.679 100 A CB -1.043 17.959 19.000 0.002 0.000 0.795 100 A HN 0.113 nan 8.150 nan 0.000 0.458 101 D N -0.154 120.247 120.400 0.002 0.000 2.317 101 D HA 0.060 4.700 4.640 0.000 0.000 0.211 101 D C 0.579 176.880 176.300 0.001 0.000 0.966 101 D CA 0.256 54.257 54.000 0.002 0.000 0.876 101 D CB -0.131 40.669 40.800 -0.001 0.000 0.927 101 D HN 0.404 nan 8.370 nan 0.000 0.519 102 L N 1.519 122.741 121.223 -0.000 0.000 2.453 102 L HA 0.093 4.434 4.340 0.000 0.000 0.272 102 L C 1.096 177.970 176.870 0.007 0.000 1.182 102 L CA -0.369 54.470 54.840 -0.002 0.000 0.858 102 L CB 0.854 42.909 42.059 -0.008 0.000 1.120 102 L HN -0.149 nan 8.230 nan 0.000 0.474 103 V N 0.224 120.147 119.914 0.015 0.000 6.168 103 V HA 0.338 4.459 4.120 0.000 0.000 0.275 103 V C 1.074 177.195 176.094 0.046 0.000 1.598 103 V CA -0.032 62.286 62.300 0.030 0.000 0.646 103 V CB 0.539 32.384 31.823 0.037 0.000 1.463 103 V HN 0.821 nan 8.190 nan 0.000 0.394 104 N N -0.699 118.045 118.700 0.073 0.000 2.416 104 N HA 0.000 4.740 4.740 0.000 0.000 0.177 104 N C -0.017 175.607 175.510 0.190 0.000 1.036 104 N CA 0.941 54.052 53.050 0.102 0.000 0.901 104 N CB 0.195 38.735 38.487 0.089 0.000 0.976 104 N HN 0.851 nan 8.380 nan 0.000 0.444 105 Y N 0.821 121.130 120.300 0.014 0.000 2.301 105 Y HA 0.332 4.882 4.550 0.000 0.000 0.325 105 Y C -1.493 174.418 175.900 0.019 0.000 1.103 105 Y CA -0.996 57.116 58.100 0.019 0.000 1.182 105 Y CB 0.828 39.303 38.460 0.026 0.000 1.139 105 Y HN 0.019 nan 8.280 nan 0.000 0.443 106 N N 7.639 126.124 118.700 -0.359 0.000 2.673 106 N HA 0.125 4.865 4.740 0.000 0.000 0.265 106 N C -2.713 172.600 175.510 -0.328 0.000 1.709 106 N CA -1.160 51.719 53.050 -0.285 0.000 0.792 106 N CB 1.265 39.681 38.487 -0.118 0.000 1.286 106 N HN 0.462 nan 8.380 nan 0.000 0.506 107 P HA -0.098 nan 4.420 nan 0.000 0.217 107 P C 1.202 178.346 177.300 -0.260 0.000 1.148 107 P CA 0.885 63.772 63.100 -0.356 0.000 0.828 107 P CB 0.596 32.071 31.700 -0.375 0.000 0.783 108 I N -0.293 120.133 120.570 -0.240 0.000 2.729 108 I HA 0.058 4.228 4.170 0.000 0.000 0.256 108 I C 2.639 178.751 176.117 -0.007 0.000 1.115 108 I CA 0.804 62.006 61.300 -0.163 0.000 1.446 108 I CB -2.036 35.852 38.000 -0.187 0.000 1.176 108 I HN -0.112 nan 8.210 nan 0.000 0.446 109 A N 1.767 124.572 122.820 -0.025 0.000 1.978 109 A HA -0.225 4.095 4.320 0.000 0.000 0.220 109 A C 2.144 179.744 177.584 0.027 0.000 1.170 109 A CA 1.897 53.957 52.037 0.037 0.000 0.636 109 A CB -0.859 18.130 19.000 -0.018 0.000 0.810 109 A HN 0.672 nan 8.150 nan 0.000 0.448 110 E N 0.223 120.396 120.200 -0.046 0.000 2.204 110 E HA -0.209 4.141 4.350 0.000 0.000 0.195 110 E C 1.544 178.090 176.600 -0.089 0.000 0.990 110 E CA 1.315 57.679 56.400 -0.060 0.000 0.821 110 E CB -0.307 29.347 29.700 -0.077 0.000 0.750 110 E HN 0.609 nan 8.360 nan 0.000 0.477 111 K N -0.047 120.265 120.400 -0.146 0.000 2.439 111 K HA -0.024 4.296 4.320 0.000 0.000 0.197 111 K C 1.040 177.378 176.600 -0.437 0.000 1.041 111 K CA 0.720 56.831 56.287 -0.295 0.000 0.970 111 K CB 0.069 32.331 32.500 -0.397 0.000 0.773 111 K HN 0.388 nan 8.250 nan 0.000 0.479 112 H N -0.215 118.820 119.070 -0.058 0.000 2.592 112 H HA 0.140 4.696 4.556 0.000 0.000 0.279 112 H C 0.010 175.316 175.328 -0.037 0.000 1.089 112 H CA -0.246 55.775 56.048 -0.045 0.000 1.150 112 H CB 0.412 30.145 29.762 -0.048 0.000 1.575 112 H HN -0.155 nan 8.280 nan 0.000 0.547 113 V N 2.845 122.775 119.914 0.027 0.000 2.694 113 V HA -0.137 3.983 4.120 0.000 0.000 0.306 113 V C 0.993 177.094 176.094 0.011 0.000 1.054 113 V CA 0.421 62.730 62.300 0.015 0.000 1.161 113 V CB 0.255 32.073 31.823 -0.007 0.000 0.916 113 V HN 0.659 nan 8.190 nan 0.000 0.490 114 N N 2.219 120.927 118.700 0.013 0.000 2.800 114 N HA -0.155 4.585 4.740 0.000 0.000 0.250 114 N C 0.246 175.766 175.510 0.017 0.000 1.078 114 N CA 1.302 54.358 53.050 0.009 0.000 0.804 114 N CB -1.038 37.449 38.487 0.001 0.000 1.135 114 N HN 0.959 nan 8.380 nan 0.000 0.565 115 G N -1.272 107.549 108.800 0.035 0.000 3.247 115 G HA2 0.770 4.730 3.960 0.000 0.000 0.226 115 G HA3 0.770 4.730 3.960 0.000 0.000 0.226 115 G C -0.443 174.484 174.900 0.045 0.000 1.220 115 G CA 0.488 45.618 45.100 0.050 0.000 0.875 115 G HN 0.373 nan 8.290 nan 0.000 0.606 116 T N -2.811 111.771 114.554 0.047 0.000 2.864 116 T HA 0.746 5.096 4.350 0.000 0.000 0.299 116 T C -0.721 173.922 174.700 -0.094 0.000 1.166 116 T CA -0.693 61.401 62.100 -0.010 0.000 1.007 116 T CB 1.985 70.844 68.868 -0.014 0.000 1.219 116 T HN 0.446 nan 8.240 nan 0.000 0.506 117 M N 2.075 121.585 119.600 -0.149 0.000 2.446 117 M HA 0.452 4.933 4.480 0.000 0.000 0.294 117 M C 0.135 176.353 176.300 -0.137 0.000 1.158 117 M CA -0.813 54.334 55.300 -0.255 0.000 0.899 117 M CB 2.877 35.279 32.600 -0.330 0.000 1.687 117 M HN 1.031 nan 8.290 nan 0.000 0.455 118 T N -0.947 113.539 114.554 -0.113 0.000 2.788 118 T HA 0.398 4.748 4.350 0.000 0.000 0.287 118 T C 1.064 175.732 174.700 -0.054 0.000 1.007 118 T CA -0.764 61.302 62.100 -0.057 0.000 1.005 118 T CB 0.807 69.661 68.868 -0.023 0.000 1.012 118 T HN 0.661 nan 8.240 nan 0.000 0.530 119 L N 0.783 121.991 121.223 -0.025 0.000 2.191 119 L HA -0.020 4.321 4.340 0.000 0.000 0.212 119 L C 3.070 179.933 176.870 -0.012 0.000 1.103 119 L CA 1.408 56.234 54.840 -0.023 0.000 0.769 119 L CB -0.886 41.172 42.059 -0.002 0.000 0.908 119 L HN 0.961 nan 8.230 nan 0.000 0.438 120 A N -0.208 122.641 122.820 0.050 0.000 1.898 120 A HA -0.192 4.128 4.320 0.000 0.000 0.216 120 A C 2.159 179.748 177.584 0.008 0.000 1.181 120 A CA 1.358 53.485 52.037 0.150 0.000 0.620 120 A CB -0.329 18.808 19.000 0.227 0.000 0.819 120 A HN 0.408 nan 8.150 nan 0.000 0.442 121 E N -0.251 119.930 120.200 -0.031 0.000 2.110 121 E HA -0.141 4.209 4.350 0.000 0.000 0.193 121 E C 1.903 178.408 176.600 -0.158 0.000 0.988 121 E CA 1.090 57.436 56.400 -0.090 0.000 0.804 121 E CB -0.256 29.364 29.700 -0.134 0.000 0.745 121 E HN 0.621 nan 8.360 nan 0.000 0.458 122 L N 0.476 121.604 121.223 -0.158 0.000 2.109 122 L HA -0.142 4.199 4.340 0.000 0.000 0.207 122 L C 2.500 179.231 176.870 -0.231 0.000 1.086 122 L CA 0.763 55.506 54.840 -0.162 0.000 0.760 122 L CB -0.165 41.822 42.059 -0.120 0.000 0.910 122 L HN 0.024 nan 8.230 nan 0.000 0.437 123 S N -0.012 115.482 115.700 -0.344 0.000 2.355 123 S HA -0.150 4.320 4.470 0.000 0.000 0.222 123 S C 2.219 176.310 174.600 -0.848 0.000 1.031 123 S CA 1.178 59.012 58.200 -0.610 0.000 0.993 123 S CB -0.332 62.335 63.200 -0.888 0.000 0.859 123 S HN 0.484 nan 8.310 nan 0.000 0.453 124 A N 1.619 123.901 122.820 -0.896 0.000 1.902 124 A HA 0.104 4.424 4.320 0.000 0.000 0.217 124 A C 2.346 179.789 177.584 -0.233 0.000 1.181 124 A CA 1.724 53.333 52.037 -0.714 0.000 0.623 124 A CB -1.064 17.756 19.000 -0.301 0.000 0.818 124 A HN 0.511 nan 8.150 nan 0.000 0.443 125 A N -0.196 122.544 122.820 -0.134 0.000 1.898 125 A HA 0.199 4.519 4.320 0.000 0.000 0.216 125 A C 2.506 180.109 177.584 0.032 0.000 1.181 125 A CA 1.993 54.043 52.037 0.021 0.000 0.620 125 A CB -0.996 17.969 19.000 -0.057 0.000 0.819 125 A HN 1.025 nan 8.150 nan 0.000 0.442 126 A N -0.306 122.472 122.820 -0.071 0.000 1.902 126 A HA -0.023 4.297 4.320 0.000 0.000 0.217 126 A C 2.192 179.765 177.584 -0.018 0.000 1.181 126 A CA 1.548 53.564 52.037 -0.035 0.000 0.623 126 A CB -0.545 18.411 19.000 -0.074 0.000 0.818 126 A HN 0.465 nan 8.150 nan 0.000 0.443 127 L N -1.226 119.938 121.223 -0.097 0.000 2.068 127 L HA -0.154 4.186 4.340 0.000 0.000 0.204 127 L C 2.763 179.617 176.870 -0.027 0.000 1.076 127 L CA 1.306 56.114 54.840 -0.054 0.000 0.753 127 L CB -0.495 41.507 42.059 -0.095 0.000 0.910 127 L HN 0.463 nan 8.230 nan 0.000 0.439 128 Q N -1.532 118.234 119.800 -0.057 0.000 2.354 128 Q HA -0.049 4.291 4.340 0.000 0.000 0.203 128 Q C 0.894 176.659 176.000 -0.392 0.000 0.933 128 Q CA 0.949 56.645 55.803 -0.179 0.000 0.901 128 Q CB 0.379 29.002 28.738 -0.192 0.000 1.007 128 Q HN 0.521 nan 8.270 nan 0.000 0.495 129 Y N -1.370 118.950 120.300 0.033 0.000 2.563 129 Y HA 0.238 4.788 4.550 0.000 0.000 0.250 129 Y C 0.681 176.676 175.900 0.159 0.000 1.126 129 Y CA -0.253 57.894 58.100 0.079 0.000 1.231 129 Y CB 1.234 39.711 38.460 0.028 0.000 1.288 129 Y HN -0.173 nan 8.280 nan 0.000 0.537 130 S N 1.640 117.470 115.700 0.217 0.000 3.698 130 S HA -0.216 4.254 4.470 0.000 0.000 0.338 130 S C -0.168 174.595 174.600 0.273 0.000 1.089 130 S CA 0.582 58.911 58.200 0.214 0.000 0.991 130 S CB -1.281 62.042 63.200 0.204 0.000 0.909 130 S HN 0.579 nan 8.310 nan 0.000 0.485 131 D N 0.696 121.192 120.400 0.160 0.000 2.450 131 D HA 0.098 4.739 4.640 0.000 0.000 0.247 131 D C 1.222 177.564 176.300 0.070 0.000 1.162 131 D CA -0.065 53.963 54.000 0.047 0.000 0.879 131 D CB 0.406 41.189 40.800 -0.028 0.000 1.163 131 D HN 0.377 nan 8.370 nan 0.000 0.472 132 N N 2.077 120.831 118.700 0.091 0.000 2.300 132 N HA -0.085 4.656 4.740 0.000 0.000 0.179 132 N C 1.511 177.041 175.510 0.034 0.000 1.016 132 N CA 0.700 53.799 53.050 0.081 0.000 0.876 132 N CB 0.006 38.562 38.487 0.115 0.000 0.979 132 N HN 0.424 nan 8.380 nan 0.000 0.432 133 T N 0.864 115.423 114.554 0.008 0.000 2.777 133 T HA -0.026 4.324 4.350 0.000 0.000 0.266 133 T C 1.941 176.632 174.700 -0.014 0.000 1.040 133 T CA 1.243 63.341 62.100 -0.004 0.000 1.141 133 T CB -0.222 68.635 68.868 -0.018 0.000 0.868 133 T HN 0.293 nan 8.240 nan 0.000 0.444 134 A N 1.511 124.316 122.820 -0.025 0.000 1.902 134 A HA -0.109 4.211 4.320 0.000 0.000 0.217 134 A C 2.241 179.806 177.584 -0.032 0.000 1.181 134 A CA 1.987 53.998 52.037 -0.043 0.000 0.623 134 A CB -0.686 18.277 19.000 -0.061 0.000 0.818 134 A HN 0.443 nan 8.150 nan 0.000 0.443 135 M N 0.599 120.194 119.600 -0.008 0.000 2.108 135 M HA -0.135 4.345 4.480 0.000 0.000 0.261 135 M C 1.344 177.649 176.300 0.009 0.000 1.066 135 M CA 2.019 57.322 55.300 0.005 0.000 1.107 135 M CB -0.838 31.782 32.600 0.033 0.000 1.356 135 M HN 0.373 nan 8.290 nan 0.000 0.406 136 N N 0.232 118.938 118.700 0.011 0.000 2.223 136 N HA -0.131 4.609 4.740 0.000 0.000 0.185 136 N C 1.478 176.989 175.510 0.002 0.000 1.016 136 N CA 1.032 54.089 53.050 0.012 0.000 0.863 136 N CB -0.303 38.191 38.487 0.012 0.000 0.983 136 N HN 0.356 nan 8.380 nan 0.000 0.429 137 K N 0.782 121.176 120.400 -0.010 0.000 2.155 137 K HA 0.080 4.400 4.320 0.000 0.000 0.203 137 K C 2.096 178.685 176.600 -0.018 0.000 1.052 137 K CA 0.326 56.603 56.287 -0.017 0.000 0.948 137 K CB -0.421 32.060 32.500 -0.032 0.000 0.728 137 K HN 0.266 nan 8.250 nan 0.000 0.448 138 L N 0.387 121.597 121.223 -0.022 0.000 2.056 138 L HA -0.112 4.229 4.340 0.000 0.000 0.207 138 L C 2.402 179.269 176.870 -0.005 0.000 1.078 138 L CA 1.032 55.857 54.840 -0.024 0.000 0.749 138 L CB -0.501 41.538 42.059 -0.032 0.000 0.901 138 L HN 0.042 nan 8.230 nan 0.000 0.433 139 I N 0.190 120.767 120.570 0.012 0.000 2.226 139 I HA -0.294 3.876 4.170 0.000 0.000 0.245 139 I C 2.841 178.971 176.117 0.022 0.000 1.100 139 I CA 1.241 62.559 61.300 0.029 0.000 1.374 139 I CB -0.473 37.551 38.000 0.039 0.000 1.057 139 I HN 0.205 nan 8.210 nan 0.000 0.413 140 A N 0.329 123.157 122.820 0.013 0.000 1.902 140 A HA -0.296 4.025 4.320 0.000 0.000 0.217 140 A C 2.244 179.832 177.584 0.007 0.000 1.181 140 A CA 2.022 54.065 52.037 0.010 0.000 0.623 140 A CB -0.662 18.341 19.000 0.005 0.000 0.818 140 A HN 0.467 nan 8.150 nan 0.000 0.443 141 Q N 0.032 119.832 119.800 -0.000 0.000 2.226 141 Q HA -0.023 4.317 4.340 0.000 0.000 0.204 141 Q C 1.362 177.362 176.000 -0.000 0.000 0.975 141 Q CA 1.543 57.344 55.803 -0.004 0.000 0.866 141 Q CB -0.534 28.196 28.738 -0.014 0.000 0.915 141 Q HN 0.634 nan 8.270 nan 0.000 0.440 142 L N -1.190 120.036 121.223 0.005 0.000 2.592 142 L HA 0.346 4.687 4.340 0.000 0.000 0.227 142 L C 1.062 177.950 176.870 0.029 0.000 1.127 142 L CA 0.300 55.149 54.840 0.014 0.000 0.884 142 L CB -0.002 42.068 42.059 0.017 0.000 1.065 142 L HN 0.450 nan 8.230 nan 0.000 0.457 143 G N -0.204 108.611 108.800 0.025 0.000 2.132 143 G HA2 -0.020 3.941 3.960 0.000 0.000 0.234 143 G HA3 -0.020 3.941 3.960 0.000 0.000 0.234 143 G C 0.512 175.432 174.900 0.033 0.000 0.989 143 G CA -0.045 45.071 45.100 0.028 0.000 0.676 143 G HN 0.862 nan 8.290 nan 0.000 0.522 144 G N -1.909 106.913 108.800 0.037 0.000 2.479 144 G HA2 0.326 4.286 3.960 0.000 0.000 0.686 144 G HA3 0.326 4.286 3.960 0.000 0.000 0.686 144 G C -1.187 173.748 174.900 0.058 0.000 1.295 144 G CA 0.137 45.262 45.100 0.041 0.000 0.922 144 G HN 0.412 nan 8.290 nan 0.000 0.582 145 P HA -0.062 nan 4.420 nan 0.000 0.216 145 P C 2.079 179.446 177.300 0.111 0.000 1.153 145 P CA 2.375 65.525 63.100 0.084 0.000 0.858 145 P CB -0.078 31.657 31.700 0.057 0.000 0.789 146 G N -0.700 108.152 108.800 0.087 0.000 2.470 146 G HA2 -0.198 3.763 3.960 0.000 0.000 0.220 146 G HA3 -0.198 3.763 3.960 0.000 0.000 0.220 146 G C 1.703 176.670 174.900 0.112 0.000 1.121 146 G CA 0.834 45.992 45.100 0.096 0.000 0.766 146 G HN 0.379 nan 8.290 nan 0.000 0.553 147 G N 0.298 109.159 108.800 0.101 0.000 2.422 147 G HA2 -0.066 3.895 3.960 0.000 0.000 0.218 147 G HA3 -0.066 3.895 3.960 0.000 0.000 0.218 147 G C 1.682 176.666 174.900 0.141 0.000 1.140 147 G CA 1.081 46.242 45.100 0.102 0.000 0.775 147 G HN 0.324 nan 8.290 nan 0.000 0.545 148 V N 0.964 120.978 119.914 0.168 0.000 2.323 148 V HA -0.138 3.982 4.120 0.000 0.000 0.244 148 V C 3.098 179.346 176.094 0.257 0.000 1.041 148 V CA 2.230 64.659 62.300 0.215 0.000 1.025 148 V CB -0.983 31.006 31.823 0.277 0.000 0.656 148 V HN 0.345 nan 8.190 nan 0.000 0.451 149 T N 0.840 115.595 114.554 0.333 0.000 2.720 149 T HA -0.194 4.156 4.350 0.000 0.000 0.268 149 T C 2.100 176.902 174.700 0.171 0.000 1.037 149 T CA 1.714 64.021 62.100 0.344 0.000 1.144 149 T CB -0.491 68.537 68.868 0.267 0.000 0.864 149 T HN 0.561 nan 8.240 nan 0.000 0.444 150 A N 1.099 124.006 122.820 0.144 0.000 1.940 150 A HA -0.071 4.250 4.320 0.000 0.000 0.219 150 A C 2.015 179.652 177.584 0.088 0.000 1.176 150 A CA 1.505 53.603 52.037 0.101 0.000 0.631 150 A CB -0.947 18.114 19.000 0.102 0.000 0.814 150 A HN 0.500 nan 8.150 nan 0.000 0.446 151 F N 1.002 120.946 119.950 -0.011 0.000 2.146 151 F HA 0.012 4.540 4.527 0.001 0.000 0.298 151 F C 2.472 178.223 175.800 -0.082 0.000 1.096 151 F CA 0.956 58.930 58.000 -0.043 0.000 1.275 151 F CB -0.604 38.363 39.000 -0.056 0.000 1.008 151 F HN 0.244 nan 8.300 nan 0.000 0.480 152 A N 1.149 123.795 122.820 -0.290 0.000 1.908 152 A HA -0.205 4.115 4.320 0.000 0.000 0.218 152 A C 2.336 179.754 177.584 -0.277 0.000 1.181 152 A CA 1.681 53.473 52.037 -0.408 0.000 0.627 152 A CB -0.656 18.126 19.000 -0.363 0.000 0.818 152 A HN 0.351 nan 8.150 nan 0.000 0.445 153 R N -0.437 119.983 120.500 -0.133 0.000 2.096 153 R HA -0.051 4.289 4.340 0.000 0.000 0.235 153 R C 2.333 178.554 176.300 -0.132 0.000 1.127 153 R CA 1.353 57.403 56.100 -0.084 0.000 0.968 153 R CB -1.214 29.075 30.300 -0.017 0.000 0.861 153 R HN 0.541 nan 8.270 nan 0.000 0.440 154 A N 1.651 124.361 122.820 -0.184 0.000 2.067 154 A HA -0.079 4.242 4.320 0.000 0.000 0.219 154 A C 1.950 179.393 177.584 -0.234 0.000 1.158 154 A CA 1.124 53.059 52.037 -0.170 0.000 0.661 154 A CB -0.485 18.442 19.000 -0.122 0.000 0.801 154 A HN 0.451 nan 8.150 nan 0.000 0.452 155 I N -5.279 115.060 120.570 -0.384 0.000 3.891 155 I HA 0.544 4.714 4.170 0.000 0.000 0.331 155 I C 0.981 176.983 176.117 -0.192 0.000 1.406 155 I CA 0.436 61.546 61.300 -0.317 0.000 1.139 155 I CB -0.099 37.616 38.000 -0.475 0.000 1.056 155 I HN 0.272 nan 8.210 nan 0.000 0.399 156 G N 1.360 110.072 108.800 -0.146 0.000 2.157 156 G HA2 -0.274 3.687 3.960 0.000 0.000 0.248 156 G HA3 -0.274 3.687 3.960 0.000 0.000 0.248 156 G C -0.166 174.696 174.900 -0.064 0.000 0.979 156 G CA 0.275 45.325 45.100 -0.084 0.000 0.650 156 G HN 0.578 nan 8.290 nan 0.000 0.529 157 D N 0.758 121.108 120.400 -0.084 0.000 2.380 157 D HA 0.414 5.054 4.640 0.000 0.000 0.230 157 D C 1.030 177.339 176.300 0.015 0.000 1.154 157 D CA -0.397 53.587 54.000 -0.027 0.000 0.859 157 D CB 0.615 41.387 40.800 -0.046 0.000 1.045 157 D HN 0.213 nan 8.370 nan 0.000 0.495 158 E N 1.994 122.213 120.200 0.032 0.000 2.479 158 E HA 0.043 4.393 4.350 0.000 0.000 0.193 158 E C 0.782 177.424 176.600 0.070 0.000 1.049 158 E CA 0.242 56.668 56.400 0.043 0.000 0.870 158 E CB 0.786 30.501 29.700 0.024 0.000 0.944 158 E HN 0.458 nan 8.360 nan 0.000 0.492 159 T N 0.132 114.747 114.554 0.102 0.000 3.045 159 T HA 0.059 4.409 4.350 0.000 0.000 0.239 159 T C 0.540 175.333 174.700 0.154 0.000 1.008 159 T CA -0.390 61.777 62.100 0.110 0.000 1.143 159 T CB -0.071 68.861 68.868 0.107 0.000 0.894 159 T HN 0.111 nan 8.240 nan 0.000 0.451 160 F N 5.131 125.105 119.950 0.041 0.000 2.629 160 F HA 0.190 4.717 4.527 0.000 0.000 0.377 160 F C 0.569 176.395 175.800 0.043 0.000 1.101 160 F CA -0.418 57.614 58.000 0.053 0.000 1.301 160 F CB 0.380 39.414 39.000 0.058 0.000 1.062 160 F HN 0.071 nan 8.300 nan 0.000 0.583 161 R N 6.112 126.315 120.500 -0.495 0.000 2.522 161 R HA 0.649 4.990 4.340 0.000 0.000 0.283 161 R C -2.473 173.506 176.300 -0.534 0.000 1.074 161 R CA -1.175 54.750 56.100 -0.291 0.000 0.925 161 R CB 1.274 31.507 30.300 -0.111 0.000 1.205 161 R HN 0.662 nan 8.270 nan 0.000 0.436 162 L N 2.691 123.770 121.223 -0.239 0.000 2.333 162 L HA 0.435 4.775 4.340 0.000 0.000 0.280 162 L C -0.331 176.523 176.870 -0.027 0.000 1.004 162 L CA 0.085 54.842 54.840 -0.139 0.000 0.820 162 L CB 1.761 43.872 42.059 0.086 0.000 1.247 162 L HN 0.827 nan 8.230 nan 0.000 0.416 163 D N 3.526 123.899 120.400 -0.045 0.000 2.473 163 D HA 0.191 4.831 4.640 0.000 0.000 0.230 163 D C 0.249 176.546 176.300 -0.004 0.000 1.097 163 D CA 0.211 54.201 54.000 -0.018 0.000 0.861 163 D CB 1.115 41.894 40.800 -0.035 0.000 1.114 163 D HN 0.440 nan 8.370 nan 0.000 0.500 164 R N 0.235 120.732 120.500 -0.005 0.000 2.855 164 R HA 0.402 4.742 4.340 0.000 0.000 0.266 164 R C -0.019 176.291 176.300 0.015 0.000 1.034 164 R CA -0.558 55.545 56.100 0.004 0.000 0.944 164 R CB 1.795 32.093 30.300 -0.003 0.000 1.219 164 R HN -0.068 nan 8.270 nan 0.000 0.474 165 T N -1.779 112.786 114.554 0.018 0.000 2.852 165 T HA 0.331 4.681 4.350 0.000 0.000 0.281 165 T C 0.040 174.754 174.700 0.024 0.000 0.993 165 T CA -0.947 61.168 62.100 0.025 0.000 0.933 165 T CB 0.748 69.630 68.868 0.022 0.000 1.187 165 T HN 0.229 nan 8.240 nan 0.000 0.559 166 E N 2.075 122.292 120.200 0.030 0.000 2.331 166 E HA 0.235 4.585 4.350 0.000 0.000 0.272 166 E C -1.590 175.029 176.600 0.031 0.000 1.036 166 E CA -2.222 54.198 56.400 0.034 0.000 0.864 166 E CB 1.256 30.983 29.700 0.045 0.000 1.035 166 E HN 0.515 nan 8.360 nan 0.000 0.408 167 P HA -0.007 nan 4.420 nan 0.000 0.267 167 P C 0.997 178.312 177.300 0.024 0.000 1.289 167 P CA 0.501 63.622 63.100 0.034 0.000 0.866 167 P CB 0.206 31.930 31.700 0.039 0.000 1.309 168 T N -0.788 113.777 114.554 0.019 0.000 2.977 168 T HA -0.141 4.209 4.350 0.000 0.000 0.271 168 T C 1.725 176.429 174.700 0.007 0.000 1.105 168 T CA 0.965 63.073 62.100 0.013 0.000 1.116 168 T CB -1.336 67.538 68.868 0.010 0.000 0.878 168 T HN 0.102 nan 8.240 nan 0.000 0.509 169 L N -0.211 121.015 121.223 0.005 0.000 2.549 169 L HA 0.280 4.620 4.340 0.000 0.000 0.229 169 L C 1.289 178.151 176.870 -0.012 0.000 1.158 169 L CA 1.110 55.945 54.840 -0.009 0.000 0.842 169 L CB -0.916 41.139 42.059 -0.007 0.000 0.952 169 L HN 0.099 nan 8.230 nan 0.000 0.452 170 N N -0.144 118.558 118.700 0.003 0.000 2.235 170 N HA 0.012 4.752 4.740 0.000 0.000 0.209 170 N C 1.375 176.899 175.510 0.024 0.000 1.122 170 N CA 0.884 53.938 53.050 0.006 0.000 0.845 170 N CB 0.136 38.629 38.487 0.011 0.000 1.004 170 N HN 0.628 nan 8.380 nan 0.000 0.499 171 T N -1.276 113.295 114.554 0.028 0.000 2.833 171 T HA -0.066 4.284 4.350 0.000 0.000 0.269 171 T C 1.340 176.113 174.700 0.122 0.000 1.054 171 T CA 0.964 63.105 62.100 0.069 0.000 1.135 171 T CB -0.244 68.657 68.868 0.055 0.000 0.869 171 T HN 0.237 nan 8.240 nan 0.000 0.466 172 A N 0.815 123.656 122.820 0.034 0.000 2.783 172 A HA -0.142 4.179 4.320 0.000 0.000 0.292 172 A C 0.392 177.878 177.584 -0.164 0.000 1.495 172 A CA 0.692 52.718 52.037 -0.018 0.000 0.787 172 A CB -2.726 16.299 19.000 0.042 0.000 1.017 172 A HN 0.763 nan 8.150 nan 0.000 0.516 173 I N 0.388 120.841 120.570 -0.196 0.000 2.618 173 I HA 0.162 4.332 4.170 0.000 0.000 0.284 173 I C -1.669 174.173 176.117 -0.457 0.000 1.146 173 I CA -1.631 59.401 61.300 -0.446 0.000 1.425 173 I CB 0.394 38.289 38.000 -0.174 0.000 1.383 173 I HN 0.125 nan 8.210 nan 0.000 0.562 174 P HA 0.036 nan 4.420 nan 0.000 0.265 174 P C 0.827 177.969 177.300 -0.264 0.000 1.193 174 P CA 0.637 63.499 63.100 -0.396 0.000 0.765 174 P CB 0.656 32.130 31.700 -0.377 0.000 0.823 175 G N 1.843 110.510 108.800 -0.222 0.000 2.234 175 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 175 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 175 G C 0.203 175.019 174.900 -0.140 0.000 0.987 175 G CA 0.053 45.054 45.100 -0.165 0.000 0.625 175 G HN 0.635 nan 8.290 nan 0.000 0.532 176 D N 1.305 121.614 120.400 -0.151 0.000 2.317 176 D HA 0.417 5.058 4.640 0.000 0.000 0.252 176 D C -0.147 176.086 176.300 -0.112 0.000 1.174 176 D CA -1.514 52.416 54.000 -0.117 0.000 0.866 176 D CB 1.502 42.233 40.800 -0.114 0.000 1.127 176 D HN 0.206 nan 8.370 nan 0.000 0.467 177 P HA 0.013 nan 4.420 nan 0.000 0.240 177 P C 0.067 177.314 177.300 -0.089 0.000 1.190 177 P CA 0.044 63.093 63.100 -0.087 0.000 0.781 177 P CB 0.500 32.160 31.700 -0.068 0.000 0.931 178 R N 1.868 122.318 120.500 -0.083 0.000 2.570 178 R HA 0.027 4.367 4.340 0.000 0.000 0.277 178 R C 0.229 176.463 176.300 -0.111 0.000 1.039 178 R CA 0.199 56.248 56.100 -0.084 0.000 1.065 178 R CB -0.395 29.867 30.300 -0.063 0.000 0.964 178 R HN 0.130 nan 8.270 nan 0.000 0.428 179 D N 0.507 120.820 120.400 -0.145 0.000 2.723 179 D HA -0.158 4.482 4.640 0.000 0.000 0.236 179 D C -0.156 176.019 176.300 -0.209 0.000 1.138 179 D CA 1.708 55.592 54.000 -0.194 0.000 0.676 179 D CB -1.015 39.710 40.800 -0.125 0.000 1.069 179 D HN 0.750 nan 8.370 nan 0.000 0.430 180 T N -3.865 110.562 114.554 -0.212 0.000 2.910 180 T HA 0.779 5.129 4.350 0.000 0.000 0.287 180 T C 0.047 174.668 174.700 -0.131 0.000 1.050 180 T CA -0.425 61.586 62.100 -0.147 0.000 1.011 180 T CB 3.593 72.405 68.868 -0.094 0.000 1.195 180 T HN 0.073 nan 8.240 nan 0.000 0.540 181 T N -0.164 114.400 114.554 0.018 0.000 2.693 181 T HA 0.663 5.013 4.350 0.000 0.000 0.304 181 T C -1.194 173.650 174.700 0.241 0.000 1.471 181 T CA -0.170 62.004 62.100 0.123 0.000 0.993 181 T CB 1.235 70.229 68.868 0.209 0.000 1.554 181 T HN 1.272 nan 8.240 nan 0.000 0.496 182 T N 0.233 114.929 114.554 0.238 0.000 2.940 182 T HA 0.610 4.960 4.350 0.000 0.000 0.288 182 T C -2.192 172.637 174.700 0.215 0.000 1.033 182 T CA -1.759 60.501 62.100 0.266 0.000 1.033 182 T CB 1.404 70.371 68.868 0.166 0.000 1.079 182 T HN 0.278 nan 8.240 nan 0.000 0.496 183 P HA -0.037 nan 4.420 nan 0.000 0.217 183 P C 1.697 178.982 177.300 -0.025 0.000 1.150 183 P CA 0.700 63.765 63.100 -0.059 0.000 0.832 183 P CB 0.101 31.731 31.700 -0.117 0.000 0.787 184 R N -0.042 120.473 120.500 0.025 0.000 2.083 184 R HA -0.139 4.201 4.340 0.000 0.000 0.237 184 R C 2.056 178.372 176.300 0.025 0.000 1.137 184 R CA 1.898 58.009 56.100 0.017 0.000 0.951 184 R CB -0.897 29.420 30.300 0.028 0.000 0.851 184 R HN 0.069 nan 8.270 nan 0.000 0.434 185 A N 0.618 123.473 122.820 0.058 0.000 1.898 185 A HA -0.188 4.132 4.320 0.000 0.000 0.216 185 A C 2.061 179.689 177.584 0.073 0.000 1.181 185 A CA 1.502 53.581 52.037 0.070 0.000 0.620 185 A CB -0.432 18.632 19.000 0.107 0.000 0.819 185 A HN 0.408 nan 8.150 nan 0.000 0.442 186 M N 0.011 119.665 119.600 0.090 0.000 2.229 186 M HA 0.071 4.552 4.480 0.000 0.000 0.264 186 M C 2.066 178.374 176.300 0.013 0.000 1.063 186 M CA 1.383 56.736 55.300 0.087 0.000 1.114 186 M CB -0.554 32.116 32.600 0.117 0.000 1.387 186 M HN 0.375 nan 8.290 nan 0.000 0.420 187 A N -0.827 121.977 122.820 -0.026 0.000 1.898 187 A HA -0.180 4.140 4.320 0.000 0.000 0.216 187 A C 2.065 179.631 177.584 -0.030 0.000 1.181 187 A CA 1.768 53.777 52.037 -0.047 0.000 0.620 187 A CB -0.795 18.169 19.000 -0.060 0.000 0.819 187 A HN 0.549 nan 8.150 nan 0.000 0.442 188 Q N -0.225 119.566 119.800 -0.016 0.000 2.084 188 Q HA -0.114 4.227 4.340 0.000 0.000 0.202 188 Q C 2.011 178.000 176.000 -0.018 0.000 0.978 188 Q CA 2.606 58.399 55.803 -0.016 0.000 0.844 188 Q CB -0.960 27.773 28.738 -0.008 0.000 0.898 188 Q HN 0.537 nan 8.270 nan 0.000 0.426 189 T N 0.763 115.312 114.554 -0.008 0.000 2.777 189 T HA -0.111 4.239 4.350 0.000 0.000 0.266 189 T C 1.560 176.257 174.700 -0.006 0.000 1.040 189 T CA 1.162 63.252 62.100 -0.017 0.000 1.141 189 T CB -0.365 68.494 68.868 -0.014 0.000 0.868 189 T HN 0.234 nan 8.240 nan 0.000 0.444 190 L N 1.367 122.591 121.223 0.002 0.000 2.083 190 L HA 0.022 4.363 4.340 0.000 0.000 0.209 190 L C 2.489 179.346 176.870 -0.021 0.000 1.083 190 L CA 1.686 56.527 54.840 0.002 0.000 0.752 190 L CB -0.518 41.537 42.059 -0.006 0.000 0.899 190 L HN 0.092 nan 8.230 nan 0.000 0.433 191 R N -1.282 119.195 120.500 -0.038 0.000 2.073 191 R HA -0.172 4.168 4.340 0.000 0.000 0.234 191 R C 2.208 178.484 176.300 -0.041 0.000 1.134 191 R CA 1.523 57.591 56.100 -0.054 0.000 0.952 191 R CB -0.195 30.073 30.300 -0.054 0.000 0.850 191 R HN 0.421 nan 8.270 nan 0.000 0.433 192 Q N 0.501 120.284 119.800 -0.029 0.000 2.135 192 Q HA -0.153 4.188 4.340 0.000 0.000 0.204 192 Q C 2.240 178.231 176.000 -0.016 0.000 0.981 192 Q CA 1.343 57.132 55.803 -0.023 0.000 0.856 192 Q CB -0.134 28.590 28.738 -0.024 0.000 0.902 192 Q HN 0.449 nan 8.270 nan 0.000 0.425 193 L N 0.061 121.288 121.223 0.007 0.000 2.131 193 L HA -0.104 4.236 4.340 0.000 0.000 0.206 193 L C 2.386 179.271 176.870 0.024 0.000 1.087 193 L CA 1.666 56.530 54.840 0.041 0.000 0.767 193 L CB -0.439 41.668 42.059 0.081 0.000 0.917 193 L HN 0.301 nan 8.230 nan 0.000 0.441 194 T N -4.106 110.455 114.554 0.010 0.000 3.015 194 T HA 0.170 4.520 4.350 0.000 0.000 0.250 194 T C 1.495 176.201 174.700 0.011 0.000 1.057 194 T CA 0.138 62.255 62.100 0.028 0.000 1.066 194 T CB 0.213 69.107 68.868 0.043 0.000 0.959 194 T HN 0.178 nan 8.240 nan 0.000 0.488 195 L N -0.149 121.049 121.223 -0.042 0.000 2.803 195 L HA 0.502 4.843 4.340 0.000 0.000 0.246 195 L C 1.723 178.505 176.870 -0.145 0.000 1.100 195 L CA -0.112 54.692 54.840 -0.059 0.000 0.919 195 L CB 0.119 42.142 42.059 -0.061 0.000 1.285 195 L HN 0.373 nan 8.230 nan 0.000 0.522 196 G N -1.218 107.489 108.800 -0.155 0.000 2.630 196 G HA2 0.190 4.150 3.960 0.000 0.000 0.223 196 G HA3 0.190 4.150 3.960 0.000 0.000 0.223 196 G C -0.564 174.071 174.900 -0.442 0.000 1.434 196 G CA -0.239 44.736 45.100 -0.209 0.000 1.057 196 G HN 0.271 nan 8.290 nan 0.000 0.570 197 H N -0.717 118.362 119.070 0.015 0.000 2.492 197 H HA 0.453 5.009 4.556 0.000 0.000 0.264 197 H C 1.617 176.960 175.328 0.025 0.000 1.150 197 H CA 0.196 56.255 56.048 0.020 0.000 0.962 197 H CB 0.892 30.662 29.762 0.013 0.000 1.766 197 H HN 0.428 nan 8.280 nan 0.000 0.589 198 A N 0.299 123.162 122.820 0.072 0.000 2.015 198 A HA 0.054 4.374 4.320 0.000 0.000 0.219 198 A C 0.707 178.366 177.584 0.126 0.000 1.163 198 A CA 0.850 52.932 52.037 0.074 0.000 0.646 198 A CB 0.060 19.085 19.000 0.042 0.000 0.806 198 A HN 0.305 nan 8.150 nan 0.000 0.448 199 L N -1.747 119.540 121.223 0.107 0.000 2.319 199 L HA 0.587 4.928 4.340 0.000 0.000 0.267 199 L C 0.933 177.851 176.870 0.080 0.000 1.011 199 L CA -0.970 53.932 54.840 0.103 0.000 0.818 199 L CB 1.515 43.622 42.059 0.080 0.000 1.316 199 L HN 0.239 nan 8.230 nan 0.000 0.432 200 G N -0.167 108.673 108.800 0.067 0.000 2.636 200 G HA2 0.045 4.005 3.960 0.000 0.000 0.246 200 G HA3 0.045 4.005 3.960 0.000 0.000 0.246 200 G C 0.631 175.556 174.900 0.041 0.000 1.216 200 G CA -0.097 45.040 45.100 0.061 0.000 0.854 200 G HN 0.784 nan 8.290 nan 0.000 0.572 201 E N 0.057 120.287 120.200 0.050 0.000 2.070 201 E HA -0.157 4.193 4.350 0.000 0.000 0.197 201 E C 2.540 179.131 176.600 -0.014 0.000 1.004 201 E CA 2.278 58.694 56.400 0.025 0.000 0.805 201 E CB -0.599 29.124 29.700 0.039 0.000 0.744 201 E HN 0.436 nan 8.360 nan 0.000 0.451 202 T N 0.301 114.842 114.554 -0.020 0.000 2.746 202 T HA -0.155 4.195 4.350 0.000 0.000 0.267 202 T C 1.682 176.334 174.700 -0.081 0.000 1.039 202 T CA 1.591 63.660 62.100 -0.051 0.000 1.142 202 T CB -0.230 68.612 68.868 -0.043 0.000 0.866 202 T HN 0.190 nan 8.240 nan 0.000 0.444 203 Q N 0.546 120.312 119.800 -0.057 0.000 2.119 203 Q HA 0.079 4.419 4.340 0.000 0.000 0.201 203 Q C 2.287 178.242 176.000 -0.075 0.000 0.972 203 Q CA 1.060 56.820 55.803 -0.073 0.000 0.847 203 Q CB -0.253 28.471 28.738 -0.023 0.000 0.903 203 Q HN 0.404 nan 8.270 nan 0.000 0.433 204 R N 0.193 120.668 120.500 -0.041 0.000 2.073 204 R HA -0.125 4.215 4.340 0.000 0.000 0.234 204 R C 2.014 178.281 176.300 -0.054 0.000 1.134 204 R CA 1.404 57.486 56.100 -0.031 0.000 0.952 204 R CB -0.335 29.943 30.300 -0.036 0.000 0.850 204 R HN 0.285 nan 8.270 nan 0.000 0.433 205 A N 0.548 123.320 122.820 -0.079 0.000 1.902 205 A HA -0.247 4.073 4.320 0.000 0.000 0.217 205 A C 2.076 179.549 177.584 -0.185 0.000 1.181 205 A CA 1.669 53.643 52.037 -0.104 0.000 0.623 205 A CB -0.602 18.337 19.000 -0.102 0.000 0.818 205 A HN 0.480 nan 8.150 nan 0.000 0.443 206 Q N -0.586 119.048 119.800 -0.277 0.000 2.084 206 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 206 Q C 1.844 177.477 176.000 -0.612 0.000 0.978 206 Q CA 1.770 57.236 55.803 -0.561 0.000 0.844 206 Q CB -0.521 27.809 28.738 -0.680 0.000 0.898 206 Q HN 0.511 nan 8.270 nan 0.000 0.426 207 L N -0.606 120.462 121.223 -0.258 0.000 2.046 207 L HA -0.091 4.249 4.340 0.000 0.000 0.208 207 L C 2.098 179.023 176.870 0.092 0.000 1.077 207 L CA 1.553 56.418 54.840 0.041 0.000 0.747 207 L CB -0.767 41.356 42.059 0.107 0.000 0.896 207 L HN 0.159 nan 8.230 nan 0.000 0.432 208 V N -0.690 119.247 119.914 0.038 0.000 2.343 208 V HA -0.298 3.822 4.120 0.000 0.000 0.247 208 V C 2.493 178.625 176.094 0.064 0.000 1.051 208 V CA 2.190 64.553 62.300 0.106 0.000 1.036 208 V CB -0.991 30.898 31.823 0.111 0.000 0.654 208 V HN 0.547 nan 8.190 nan 0.000 0.451 209 T N -1.236 113.286 114.554 -0.053 0.000 2.746 209 T HA -0.211 4.140 4.350 0.000 0.000 0.267 209 T C 1.581 176.326 174.700 0.075 0.000 1.039 209 T CA 1.655 63.716 62.100 -0.065 0.000 1.142 209 T CB -0.304 68.446 68.868 -0.197 0.000 0.866 209 T HN 0.510 nan 8.240 nan 0.000 0.444 210 W N 1.356 122.674 121.300 0.030 0.000 2.355 210 W HA 0.081 4.742 4.660 0.000 0.000 0.309 210 W C 2.146 178.687 176.519 0.036 0.000 1.206 210 W CA 0.294 57.659 57.345 0.032 0.000 1.284 210 W CB -1.378 28.103 29.460 0.035 0.000 1.145 210 W HN 0.286 nan 8.180 nan 0.000 0.502 211 L N 0.260 121.658 121.223 0.292 0.000 2.042 211 L HA -0.225 4.115 4.340 0.000 0.000 0.210 211 L C 2.323 179.291 176.870 0.163 0.000 1.076 211 L CA 1.474 56.434 54.840 0.200 0.000 0.749 211 L CB -0.861 41.315 42.059 0.194 0.000 0.893 211 L HN -0.078 nan 8.230 nan 0.000 0.432 212 K N -0.141 120.354 120.400 0.159 0.000 2.362 212 K HA -0.052 4.269 4.320 0.000 0.000 0.200 212 K C 1.735 178.387 176.600 0.086 0.000 1.046 212 K CA 0.967 57.327 56.287 0.122 0.000 0.952 212 K CB -0.194 32.346 32.500 0.065 0.000 0.753 212 K HN 0.373 nan 8.250 nan 0.000 0.466 213 G N 1.071 109.930 108.800 0.097 0.000 3.189 213 G HA2 -0.093 3.868 3.960 0.000 0.000 0.225 213 G HA3 -0.093 3.868 3.960 0.000 0.000 0.225 213 G C 0.129 175.038 174.900 0.016 0.000 1.159 213 G CA -0.423 44.718 45.100 0.069 0.000 0.763 213 G HN 0.152 nan 8.290 nan 0.000 0.549 214 N N 0.918 119.630 118.700 0.021 0.000 2.407 214 N HA 0.043 4.783 4.740 0.000 0.000 0.250 214 N C 1.676 177.130 175.510 -0.093 0.000 1.236 214 N CA 1.048 54.071 53.050 -0.045 0.000 0.879 214 N CB 1.080 39.570 38.487 0.005 0.000 1.088 214 N HN 0.046 nan 8.380 nan 0.000 0.450 215 T N -2.260 112.172 114.554 -0.202 0.000 3.040 215 T HA 0.010 4.361 4.350 0.000 0.000 0.250 215 T C 1.190 175.837 174.700 -0.088 0.000 1.058 215 T CA 0.690 62.683 62.100 -0.179 0.000 0.988 215 T CB -0.458 68.207 68.868 -0.339 0.000 0.993 215 T HN 0.561 nan 8.240 nan 0.000 0.519 216 T N -1.943 112.572 114.554 -0.064 0.000 3.134 216 T HA 0.429 4.780 4.350 0.000 0.000 0.260 216 T C 1.647 176.349 174.700 0.003 0.000 1.027 216 T CA 0.219 62.310 62.100 -0.014 0.000 0.913 216 T CB 0.094 68.965 68.868 0.005 0.000 1.046 216 T HN 0.350 nan 8.240 nan 0.000 0.553 217 G N 0.182 108.985 108.800 0.005 0.000 3.159 217 G HA2 0.473 4.434 3.960 0.000 0.000 0.232 217 G HA3 0.473 4.434 3.960 0.000 0.000 0.232 217 G C 1.445 176.352 174.900 0.013 0.000 1.116 217 G CA 0.234 45.343 45.100 0.016 0.000 0.767 217 G HN 0.563 nan 8.290 nan 0.000 0.547 218 A N 0.805 123.630 122.820 0.009 0.000 2.070 218 A HA 0.322 4.642 4.320 0.000 0.000 0.220 218 A C 2.388 179.970 177.584 -0.003 0.000 1.159 218 A CA 1.921 53.961 52.037 0.006 0.000 0.656 218 A CB -0.169 18.834 19.000 0.005 0.000 0.800 218 A HN 0.678 nan 8.150 nan 0.000 0.453 219 A N -1.427 121.391 122.820 -0.004 0.000 2.308 219 A HA 0.461 4.782 4.320 0.000 0.000 0.217 219 A C 1.654 179.228 177.584 -0.017 0.000 1.216 219 A CA 0.840 52.870 52.037 -0.012 0.000 0.864 219 A CB -0.044 18.951 19.000 -0.008 0.000 0.902 219 A HN 0.387 nan 8.150 nan 0.000 0.499 220 S N -0.625 115.069 115.700 -0.009 0.000 4.041 220 S HA 0.318 4.788 4.470 0.000 0.000 0.194 220 S C 1.512 176.100 174.600 -0.021 0.000 0.942 220 S CA -0.016 58.178 58.200 -0.010 0.000 1.642 220 S CB -0.450 62.756 63.200 0.010 0.000 0.665 220 S HN 0.308 nan 8.310 nan 0.000 0.698 221 I N 1.576 122.139 120.570 -0.011 0.000 2.151 221 I HA -0.236 3.934 4.170 0.000 0.000 0.243 221 I C 2.714 178.818 176.117 -0.021 0.000 1.080 221 I CA 1.407 62.695 61.300 -0.019 0.000 1.339 221 I CB -0.268 37.728 38.000 -0.006 0.000 1.039 221 I HN 0.286 nan 8.210 nan 0.000 0.409 222 R N 1.479 121.978 120.500 -0.002 0.000 2.139 222 R HA -0.159 4.181 4.340 0.000 0.000 0.243 222 R C 2.067 178.344 176.300 -0.038 0.000 1.145 222 R CA 1.778 57.878 56.100 -0.001 0.000 0.976 222 R CB -0.715 29.598 30.300 0.022 0.000 0.866 222 R HN 0.409 nan 8.270 nan 0.000 0.449 223 A N -1.043 121.752 122.820 -0.042 0.000 2.121 223 A HA 0.052 4.373 4.320 0.000 0.000 0.218 223 A C 1.959 179.490 177.584 -0.088 0.000 1.154 223 A CA 1.326 53.328 52.037 -0.057 0.000 0.679 223 A CB -0.623 18.349 19.000 -0.047 0.000 0.795 223 A HN 0.474 nan 8.150 nan 0.000 0.458 224 G N -1.099 107.641 108.800 -0.099 0.000 3.088 224 G HA2 0.422 4.383 3.960 0.000 0.000 0.217 224 G HA3 0.422 4.383 3.960 0.000 0.000 0.217 224 G C 0.356 175.134 174.900 -0.203 0.000 1.159 224 G CA -0.240 44.782 45.100 -0.130 0.000 0.760 224 G HN 0.355 nan 8.290 nan 0.000 0.550 225 L N 0.452 121.534 121.223 -0.235 0.000 2.344 225 L HA 0.419 4.760 4.340 0.000 0.000 0.272 225 L C -2.237 174.319 176.870 -0.523 0.000 1.035 225 L CA -2.227 52.343 54.840 -0.450 0.000 0.807 225 L CB 1.595 43.474 42.059 -0.300 0.000 1.237 225 L HN -0.187 nan 8.230 nan 0.000 0.442 226 P HA 0.001 nan 4.420 nan 0.000 0.266 226 P C 0.717 177.805 177.300 -0.354 0.000 1.195 226 P CA -0.121 62.598 63.100 -0.635 0.000 0.768 226 P CB 0.596 31.769 31.700 -0.879 0.000 0.838 227 T N -1.738 112.725 114.554 -0.152 0.000 2.929 227 T HA -0.171 4.179 4.350 0.000 0.000 0.271 227 T C 1.619 176.353 174.700 0.056 0.000 1.085 227 T CA 1.494 63.571 62.100 -0.038 0.000 1.125 227 T CB -0.916 67.939 68.868 -0.023 0.000 0.874 227 T HN 0.424 nan 8.240 nan 0.000 0.494 228 S N -0.877 114.891 115.700 0.115 0.000 2.481 228 S HA 0.044 4.515 4.470 0.000 0.000 0.231 228 S C 0.321 175.136 174.600 0.358 0.000 0.996 228 S CA -0.609 57.721 58.200 0.216 0.000 0.942 228 S CB -0.697 62.642 63.200 0.232 0.000 0.768 228 S HN 0.589 nan 8.310 nan 0.000 0.520 229 W N 3.313 124.639 121.300 0.043 0.000 2.184 229 W HA 0.543 5.203 4.660 0.000 0.000 0.338 229 W C 0.881 177.454 176.519 0.090 0.000 1.257 229 W CA -0.935 56.452 57.345 0.070 0.000 1.243 229 W CB -0.005 29.490 29.460 0.058 0.000 1.122 229 W HN 0.186 nan 8.180 nan 0.000 0.585 230 T N -0.762 114.005 114.554 0.356 0.000 2.942 230 T HA 0.956 5.307 4.350 0.000 0.000 0.289 230 T C -0.580 174.369 174.700 0.415 0.000 1.044 230 T CA -0.673 61.602 62.100 0.291 0.000 1.023 230 T CB 2.271 71.245 68.868 0.177 0.000 1.123 230 T HN 0.859 nan 8.240 nan 0.000 0.512 231 A N -0.226 122.818 122.820 0.374 0.000 2.566 231 A HA 0.852 5.173 4.320 0.000 0.000 0.290 231 A C -0.466 177.319 177.584 0.336 0.000 1.071 231 A CA -0.581 51.699 52.037 0.404 0.000 0.658 231 A CB 0.916 20.054 19.000 0.229 0.000 1.285 231 A HN 1.550 nan 8.150 nan 0.000 0.427 232 G N 0.278 109.270 108.800 0.321 0.000 2.542 232 G HA2 0.701 4.662 3.960 0.000 0.000 0.311 232 G HA3 0.701 4.662 3.960 0.000 0.000 0.311 232 G C -1.410 173.574 174.900 0.141 0.000 1.298 232 G CA 0.195 45.435 45.100 0.234 0.000 0.973 232 G HN 1.145 nan 8.290 nan 0.000 0.487 233 D N -0.162 120.304 120.400 0.110 0.000 2.615 233 D HA 0.561 5.201 4.640 0.000 0.000 0.267 233 D C -1.390 174.957 176.300 0.079 0.000 1.236 233 D CA -0.852 53.197 54.000 0.080 0.000 0.839 233 D CB 2.553 43.391 40.800 0.063 0.000 1.380 233 D HN 0.353 nan 8.370 nan 0.000 0.433 234 K N 0.483 120.929 120.400 0.078 0.000 2.541 234 K HA 0.421 4.742 4.320 0.000 0.000 0.250 234 K C -0.769 175.885 176.600 0.089 0.000 0.950 234 K CA -0.317 56.020 56.287 0.082 0.000 0.805 234 K CB 1.518 34.077 32.500 0.098 0.000 1.166 234 K HN 0.596 nan 8.250 nan 0.000 0.430 235 T N -0.056 114.543 114.554 0.076 0.000 2.881 235 T HA 0.830 5.180 4.350 0.000 0.000 0.278 235 T C 0.341 175.093 174.700 0.087 0.000 0.982 235 T CA -0.639 61.509 62.100 0.080 0.000 0.989 235 T CB 1.534 70.434 68.868 0.053 0.000 1.058 235 T HN 0.586 nan 8.240 nan 0.000 0.529 236 G N -0.106 108.746 108.800 0.087 0.000 2.706 236 G HA2 0.594 4.555 3.960 0.000 0.000 0.297 236 G HA3 0.594 4.555 3.960 0.000 0.000 0.297 236 G C -1.072 173.854 174.900 0.044 0.000 1.403 236 G CA -0.794 44.344 45.100 0.063 0.000 0.954 236 G HN 1.209 nan 8.290 nan 0.000 0.500 237 S N -0.406 115.305 115.700 0.018 0.000 2.541 237 S HA 0.949 5.419 4.470 0.000 0.000 0.271 237 S C -0.180 174.420 174.600 0.001 0.000 1.133 237 S CA -0.225 57.981 58.200 0.010 0.000 0.876 237 S CB 2.067 65.257 63.200 -0.018 0.000 1.105 237 S HN 2.037 nan 8.310 nan 0.000 0.470 241 Y N 0.635 120.913 120.300 -0.036 0.000 3.225 241 Y HA -0.120 4.430 4.550 0.000 0.000 0.211 241 Y C 1.329 177.197 175.900 -0.054 0.000 1.223 241 Y CA 1.187 59.257 58.100 -0.050 0.000 1.284 241 Y CB -1.799 36.621 38.460 -0.066 0.000 1.367 241 Y HN 0.740 nan 8.280 nan 0.000 0.566 242 G N 0.175 109.007 108.800 0.054 0.000 2.416 242 G HA2 -0.341 3.619 3.960 0.000 0.000 0.301 242 G HA3 -0.341 3.619 3.960 0.000 0.000 0.301 242 G C 0.277 175.227 174.900 0.083 0.000 0.985 242 G CA 0.617 45.755 45.100 0.062 0.000 0.934 242 G HN 0.575 nan 8.290 nan 0.000 0.513 243 T N 1.211 115.807 114.554 0.071 0.000 2.817 243 T HA 0.454 4.804 4.350 0.000 0.000 0.295 243 T C 0.511 175.275 174.700 0.106 0.000 0.958 243 T CA 0.915 63.056 62.100 0.068 0.000 1.157 243 T CB 0.854 69.745 68.868 0.039 0.000 0.898 243 T HN 0.307 nan 8.240 nan 0.000 0.536 244 T N 5.548 120.214 114.554 0.186 0.000 2.906 244 T HA 0.447 4.797 4.350 0.000 0.000 0.302 244 T C -0.384 174.445 174.700 0.216 0.000 1.002 244 T CA -0.981 61.234 62.100 0.192 0.000 0.988 244 T CB 0.762 69.777 68.868 0.246 0.000 0.972 244 T HN 0.413 nan 8.240 nan 0.000 0.447 245 N N 1.994 120.797 118.700 0.173 0.000 2.380 245 N HA 0.755 5.495 4.740 0.000 0.000 0.290 245 N C -1.465 174.166 175.510 0.201 0.000 1.236 245 N CA -0.692 52.517 53.050 0.265 0.000 0.780 245 N CB 2.226 40.871 38.487 0.264 0.000 1.438 245 N HN 0.595 nan 8.380 nan 0.000 0.491 246 D N 0.208 120.727 120.400 0.199 0.000 2.836 246 D HA 0.414 5.054 4.640 0.000 0.000 0.215 246 D C -1.315 175.008 176.300 0.038 0.000 1.255 246 D CA -0.469 53.593 54.000 0.103 0.000 0.822 246 D CB 1.238 42.070 40.800 0.053 0.000 1.656 246 D HN 0.486 nan 8.370 nan 0.000 0.511 247 I N -0.054 120.542 120.570 0.044 0.000 2.498 247 I HA 0.982 5.152 4.170 0.000 0.000 0.290 247 I C -1.105 175.015 176.117 0.006 0.000 1.032 247 I CA -0.864 60.429 61.300 -0.013 0.000 1.073 247 I CB 1.982 39.988 38.000 0.010 0.000 1.251 247 I HN 0.408 nan 8.210 nan 0.000 0.426 248 A N 4.963 127.769 122.820 -0.024 0.000 2.475 248 A HA 0.753 5.073 4.320 0.000 0.000 0.301 248 A C -1.445 176.093 177.584 -0.077 0.000 1.059 248 A CA -0.740 51.286 52.037 -0.017 0.000 0.710 248 A CB 2.147 21.147 19.000 0.001 0.000 1.288 248 A HN 0.779 nan 8.150 nan 0.000 0.408 249 V N 3.076 122.926 119.914 -0.107 0.000 2.435 249 V HA 0.719 4.839 4.120 0.000 0.000 0.290 249 V C -0.854 174.976 176.094 -0.439 0.000 1.030 249 V CA -0.469 61.640 62.300 -0.319 0.000 0.881 249 V CB 0.793 32.377 31.823 -0.399 0.000 0.983 249 V HN 0.657 nan 8.190 nan 0.000 0.445 250 I N 6.493 126.740 120.570 -0.538 0.000 2.545 250 I HA 0.452 4.622 4.170 0.000 0.000 0.292 250 I C -0.906 174.904 176.117 -0.511 0.000 1.040 250 I CA -0.452 60.664 61.300 -0.308 0.000 1.068 250 I CB 2.205 40.181 38.000 -0.040 0.000 1.251 250 I HN 0.544 nan 8.210 nan 0.000 0.424 251 W N 6.729 128.000 121.300 -0.047 0.000 2.394 251 W HA 0.345 5.005 4.660 0.001 0.000 0.312 251 W C -2.600 173.747 176.519 -0.287 0.000 0.981 251 W CA -1.584 55.677 57.345 -0.139 0.000 1.519 251 W CB 1.190 30.602 29.460 -0.081 0.000 1.304 251 W HN 0.163 nan 8.180 nan 0.000 0.412 255 G N 3.150 111.887 108.800 -0.104 0.000 2.148 255 G HA2 -0.270 3.690 3.960 0.000 0.000 0.254 255 G HA3 -0.270 3.690 3.960 0.000 0.000 0.254 255 G C -0.282 174.561 174.900 -0.095 0.000 0.981 255 G CA 0.671 45.727 45.100 -0.074 0.000 0.670 255 G HN 0.872 nan 8.290 nan 0.000 0.528 256 R N -1.265 119.145 120.500 -0.149 0.000 2.781 256 R HA 0.830 5.171 4.340 0.000 0.000 0.269 256 R C 0.202 176.424 176.300 -0.130 0.000 1.025 256 R CA -0.401 55.615 56.100 -0.139 0.000 0.914 256 R CB 0.605 30.800 30.300 -0.176 0.000 1.236 256 R HN 1.081 nan 8.270 nan 0.000 0.465 257 A N 1.946 124.705 122.820 -0.102 0.000 2.448 257 A HA 0.368 4.688 4.320 0.000 0.000 0.239 257 A C -1.929 175.560 177.584 -0.158 0.000 1.080 257 A CA -1.050 50.936 52.037 -0.085 0.000 0.779 257 A CB -0.488 18.472 19.000 -0.068 0.000 1.026 257 A HN 0.609 nan 8.150 nan 0.000 0.499 258 P HA 0.304 nan 4.420 nan 0.000 0.270 258 P C -0.872 176.239 177.300 -0.315 0.000 1.223 258 P CA 0.245 63.108 63.100 -0.394 0.000 0.785 258 P CB 0.450 31.763 31.700 -0.646 0.000 0.923 259 L N 0.406 121.420 121.223 -0.349 0.000 2.323 259 L HA 0.626 4.966 4.340 0.000 0.000 0.265 259 L C -0.251 176.475 176.870 -0.240 0.000 1.012 259 L CA -1.320 53.386 54.840 -0.224 0.000 0.820 259 L CB 2.113 44.088 42.059 -0.140 0.000 1.334 259 L HN 0.050 nan 8.230 nan 0.000 0.427 260 V N 2.679 122.495 119.914 -0.165 0.000 2.487 260 V HA 0.549 4.670 4.120 0.000 0.000 0.298 260 V C -0.801 175.232 176.094 -0.102 0.000 1.028 260 V CA -0.491 61.722 62.300 -0.145 0.000 0.860 260 V CB 2.146 33.897 31.823 -0.120 0.000 0.991 260 V HN 0.470 nan 8.190 nan 0.000 0.427 261 L N 5.951 127.118 121.223 -0.094 0.000 2.436 261 L HA 0.804 5.144 4.340 0.000 0.000 0.268 261 L C -1.027 175.775 176.870 -0.114 0.000 0.974 261 L CA -0.171 54.618 54.840 -0.084 0.000 0.826 261 L CB 2.210 44.238 42.059 -0.052 0.000 1.291 261 L HN 0.419 nan 8.230 nan 0.000 0.406 262 V N 3.019 122.834 119.914 -0.165 0.000 2.495 262 V HA 0.735 4.855 4.120 0.000 0.000 0.298 262 V C -0.365 175.540 176.094 -0.316 0.000 1.031 262 V CA -0.207 61.917 62.300 -0.293 0.000 0.871 262 V CB 2.084 33.661 31.823 -0.410 0.000 0.988 262 V HN 0.869 nan 8.190 nan 0.000 0.432 263 T N 1.732 116.101 114.554 -0.309 0.000 2.906 263 T HA 0.632 4.983 4.350 0.000 0.000 0.302 263 T C -1.082 173.564 174.700 -0.090 0.000 1.002 263 T CA -0.513 61.473 62.100 -0.190 0.000 0.988 263 T CB 0.529 69.353 68.868 -0.074 0.000 0.972 263 T HN 0.421 nan 8.240 nan 0.000 0.447 264 Y N 2.363 122.533 120.300 -0.216 0.000 2.409 264 Y HA 0.711 5.261 4.550 0.000 0.000 0.339 264 Y C -0.775 175.073 175.900 -0.087 0.000 1.033 264 Y CA -1.632 56.311 58.100 -0.262 0.000 1.094 264 Y CB 2.061 40.120 38.460 -0.669 0.000 1.210 264 Y HN 0.731 nan 8.280 nan 0.000 0.456 265 F N 2.056 122.078 119.950 0.121 0.000 2.588 265 F HA 0.504 5.031 4.527 0.001 0.000 0.314 265 F C -0.924 174.996 175.800 0.200 0.000 1.134 265 F CA -0.422 57.679 58.000 0.168 0.000 0.961 265 F CB 2.081 41.144 39.000 0.105 0.000 1.239 265 F HN 0.333 nan 8.300 nan 0.000 0.448 266 T N 4.756 119.040 114.554 -0.449 0.000 2.900 266 T HA 0.551 4.901 4.350 0.000 0.000 0.303 266 T C -1.413 172.967 174.700 -0.533 0.000 1.142 266 T CA -0.352 61.545 62.100 -0.339 0.000 1.007 266 T CB 1.722 70.546 68.868 -0.073 0.000 1.156 266 T HN 0.746 nan 8.240 nan 0.000 0.490 267 Q N 2.382 122.012 119.800 -0.282 0.000 2.359 267 Q HA 0.430 4.770 4.340 0.000 0.000 0.275 267 Q C -1.668 174.328 176.000 -0.005 0.000 1.082 267 Q CA -2.240 53.458 55.803 -0.175 0.000 0.849 267 Q CB 1.971 30.654 28.738 -0.091 0.000 1.377 267 Q HN 0.375 nan 8.270 nan 0.000 0.452 268 P HA -0.105 nan 4.420 nan 0.000 0.225 268 P C -0.324 177.094 177.300 0.195 0.000 1.156 268 P CA 1.087 64.228 63.100 0.068 0.000 0.787 268 P CB 0.534 32.252 31.700 0.029 0.000 0.802 269 Q N 0.015 119.903 119.800 0.146 0.000 2.256 269 Q HA 0.147 4.487 4.340 0.000 0.000 0.257 269 Q C 1.134 177.052 176.000 -0.137 0.000 0.936 269 Q CA -0.264 55.575 55.803 0.061 0.000 0.903 269 Q CB 1.906 30.644 28.738 0.000 0.000 1.263 269 Q HN 0.145 nan 8.270 nan 0.000 0.440 270 Q N 2.313 121.784 119.800 -0.549 0.000 2.152 270 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 270 Q C 0.242 175.916 176.000 -0.543 0.000 0.985 270 Q CA 1.507 56.571 55.803 -1.232 0.000 0.863 270 Q CB 0.363 28.525 28.738 -0.960 0.000 0.904 270 Q HN 0.482 nan 8.270 nan 0.000 0.422 271 N N -0.003 118.529 118.700 -0.281 0.000 2.295 271 N HA 0.184 4.924 4.740 0.000 0.000 0.221 271 N C -0.757 174.701 175.510 -0.087 0.000 1.129 271 N CA 0.453 53.409 53.050 -0.157 0.000 0.836 271 N CB 0.439 38.859 38.487 -0.111 0.000 1.040 271 N HN 0.216 nan 8.380 nan 0.000 0.494 272 A N 1.338 124.115 122.820 -0.072 0.000 2.507 272 A HA 0.043 4.363 4.320 0.000 0.000 0.235 272 A C 0.851 178.440 177.584 0.009 0.000 1.070 272 A CA -0.222 51.810 52.037 -0.008 0.000 0.768 272 A CB 0.170 19.184 19.000 0.023 0.000 1.011 272 A HN 0.442 nan 8.150 nan 0.000 0.502 273 E N 1.499 121.719 120.200 0.033 0.000 2.349 273 E HA 0.388 4.739 4.350 0.000 0.000 0.265 273 E C 0.078 176.721 176.600 0.072 0.000 1.064 273 E CA -0.037 56.386 56.400 0.038 0.000 0.886 273 E CB 0.664 30.386 29.700 0.036 0.000 1.036 273 E HN 0.674 nan 8.360 nan 0.000 0.413 274 S N 2.511 118.246 115.700 0.059 0.000 2.573 274 S HA 0.183 4.653 4.470 0.000 0.000 0.277 274 S C 0.237 174.894 174.600 0.096 0.000 1.346 274 S CA -0.708 57.541 58.200 0.083 0.000 1.034 274 S CB 0.670 63.898 63.200 0.046 0.000 0.879 274 S HN 0.562 nan 8.310 nan 0.000 0.528 275 R N 1.287 121.862 120.500 0.125 0.000 2.674 275 R HA 0.263 4.603 4.340 0.000 0.000 0.270 275 R C 0.664 176.950 176.300 -0.024 0.000 1.492 275 R CA -0.217 55.912 56.100 0.049 0.000 1.624 275 R CB 0.079 30.418 30.300 0.065 0.000 1.307 275 R HN 0.755 nan 8.270 nan 0.000 0.683 276 R N 0.666 121.163 120.500 -0.005 0.000 2.152 276 R HA -0.134 4.206 4.340 0.000 0.000 0.232 276 R C 1.388 177.649 176.300 -0.065 0.000 1.117 276 R CA 1.831 57.919 56.100 -0.020 0.000 0.981 276 R CB 0.129 30.427 30.300 -0.005 0.000 0.870 276 R HN 0.429 nan 8.270 nan 0.000 0.451 277 D N 0.402 120.756 120.400 -0.076 0.000 2.178 277 D HA -0.126 4.514 4.640 0.000 0.000 0.201 277 D C 1.679 177.891 176.300 -0.146 0.000 0.980 277 D CA 0.982 54.926 54.000 -0.093 0.000 0.842 277 D CB -0.231 40.522 40.800 -0.079 0.000 0.948 277 D HN 0.086 nan 8.370 nan 0.000 0.472 278 V N 1.215 120.990 119.914 -0.232 0.000 2.427 278 V HA -0.196 3.925 4.120 0.000 0.000 0.248 278 V C 2.787 178.726 176.094 -0.259 0.000 1.051 278 V CA 0.978 63.068 62.300 -0.351 0.000 1.048 278 V CB -0.461 30.891 31.823 -0.784 0.000 0.666 278 V HN 0.225 nan 8.190 nan 0.000 0.456 279 L N 0.104 121.216 121.223 -0.186 0.000 2.056 279 L HA -0.105 4.235 4.340 0.000 0.000 0.207 279 L C 2.765 179.579 176.870 -0.093 0.000 1.078 279 L CA 1.528 56.305 54.840 -0.105 0.000 0.749 279 L CB -0.914 41.119 42.059 -0.042 0.000 0.901 279 L HN 0.357 nan 8.230 nan 0.000 0.433 280 A N -0.403 122.362 122.820 -0.091 0.000 1.933 280 A HA -0.178 4.142 4.320 0.000 0.000 0.218 280 A C 2.525 180.050 177.584 -0.098 0.000 1.175 280 A CA 2.023 54.010 52.037 -0.084 0.000 0.628 280 A CB -0.544 18.411 19.000 -0.076 0.000 0.814 280 A HN 0.357 nan 8.150 nan 0.000 0.444 281 S N -0.301 115.332 115.700 -0.113 0.000 2.382 281 S HA -0.012 4.458 4.470 0.000 0.000 0.228 281 S C 2.273 176.806 174.600 -0.112 0.000 1.027 281 S CA 1.107 59.239 58.200 -0.113 0.000 0.991 281 S CB -0.379 62.745 63.200 -0.127 0.000 0.823 281 S HN 0.785 nan 8.310 nan 0.000 0.469 282 A N 1.445 124.195 122.820 -0.118 0.000 1.898 282 A HA 0.177 4.497 4.320 0.000 0.000 0.216 282 A C 2.331 179.865 177.584 -0.084 0.000 1.181 282 A CA 1.574 53.547 52.037 -0.106 0.000 0.620 282 A CB -0.989 17.951 19.000 -0.099 0.000 0.819 282 A HN 0.503 nan 8.150 nan 0.000 0.442 283 A N -0.311 122.461 122.820 -0.079 0.000 1.930 283 A HA -0.138 4.182 4.320 0.000 0.000 0.217 283 A C 2.230 179.764 177.584 -0.083 0.000 1.175 283 A CA 1.666 53.663 52.037 -0.067 0.000 0.627 283 A CB -0.465 18.497 19.000 -0.063 0.000 0.815 283 A HN 0.554 nan 8.150 nan 0.000 0.443 284 R N -0.324 120.116 120.500 -0.101 0.000 2.081 284 R HA -0.054 4.287 4.340 0.000 0.000 0.235 284 R C 1.882 178.129 176.300 -0.089 0.000 1.131 284 R CA 1.624 57.656 56.100 -0.114 0.000 0.960 284 R CB -0.373 29.860 30.300 -0.110 0.000 0.856 284 R HN 0.532 nan 8.270 nan 0.000 0.436 285 I N 0.679 121.202 120.570 -0.078 0.000 2.226 285 I HA -0.293 3.877 4.170 0.000 0.000 0.245 285 I C 2.088 178.180 176.117 -0.042 0.000 1.100 285 I CA 0.864 62.125 61.300 -0.064 0.000 1.374 285 I CB -0.168 37.785 38.000 -0.079 0.000 1.057 285 I HN 0.224 nan 8.210 nan 0.000 0.413 286 I N 0.943 121.491 120.570 -0.037 0.000 2.179 286 I HA -0.284 3.887 4.170 0.000 0.000 0.242 286 I C 2.831 178.964 176.117 0.025 0.000 1.088 286 I CA 1.790 63.086 61.300 -0.006 0.000 1.357 286 I CB -1.446 36.553 38.000 -0.002 0.000 1.051 286 I HN 0.198 nan 8.210 nan 0.000 0.409 287 A N 0.448 123.275 122.820 0.011 0.000 1.902 287 A HA -0.200 4.120 4.320 0.000 0.000 0.217 287 A C 2.178 179.790 177.584 0.047 0.000 1.181 287 A CA 1.462 53.529 52.037 0.050 0.000 0.623 287 A CB -0.631 18.276 19.000 -0.155 0.000 0.818 287 A HN 0.490 nan 8.150 nan 0.000 0.443 288 E N -0.768 119.426 120.200 -0.010 0.000 2.338 288 E HA -0.063 4.287 4.350 0.000 0.000 0.197 288 E C 1.774 178.384 176.600 0.016 0.000 1.007 288 E CA 0.506 56.903 56.400 -0.005 0.000 0.849 288 E CB -0.213 29.468 29.700 -0.031 0.000 0.774 288 E HN 0.621 nan 8.360 nan 0.000 0.506 289 G N 0.537 109.349 108.800 0.019 0.000 2.813 289 G HA2 0.059 4.020 3.960 0.000 0.000 0.209 289 G HA3 0.059 4.020 3.960 0.000 0.000 0.209 289 G C 0.731 175.651 174.900 0.035 0.000 1.150 289 G CA -0.157 44.955 45.100 0.020 0.000 0.785 289 G HN -0.017 nan 8.290 nan 0.000 0.535 290 L N 0.000 121.259 121.223 0.060 0.000 2.949 290 L HA 0.000 4.340 4.340 0.000 0.000 0.249 290 L CA 0.000 54.880 54.840 0.066 0.000 0.813 290 L CB 0.000 42.129 42.059 0.116 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502