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 1ylj_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 0.000 176.020 176.000 0.033 0.000 1.003 25 Q CA 0.000 55.817 55.803 0.024 0.000 1.022 25 Q CB 0.000 28.751 28.738 0.021 0.000 1.108 26 T N 0.789 115.368 114.554 0.041 0.000 2.918 26 T HA 0.558 4.908 4.350 -0.001 0.000 0.302 26 T C 0.556 175.284 174.700 0.046 0.000 1.045 26 T CA 0.020 62.153 62.100 0.056 0.000 1.114 26 T CB 1.309 70.222 68.868 0.073 0.000 0.965 26 T HN 0.538 nan 8.240 nan 0.000 0.540 27 S N 1.219 116.949 115.700 0.050 0.000 2.713 27 S HA 0.625 5.094 4.470 -0.001 0.000 0.283 27 S C 1.692 176.310 174.600 0.030 0.000 1.161 27 S CA -0.587 57.635 58.200 0.036 0.000 0.999 27 S CB 0.945 64.166 63.200 0.035 0.000 1.039 27 S HN 1.075 nan 8.310 nan 0.000 0.548 28 A N 0.834 123.665 122.820 0.019 0.000 2.019 28 A HA 0.036 4.356 4.320 -0.001 0.000 0.219 28 A C 2.037 179.621 177.584 0.000 0.000 1.164 28 A CA 1.561 53.603 52.037 0.009 0.000 0.644 28 A CB -1.329 17.674 19.000 0.005 0.000 0.805 28 A HN 0.807 nan 8.150 nan 0.000 0.449 29 V N -0.148 119.770 119.914 0.007 0.000 2.261 29 V HA -0.354 3.766 4.120 -0.001 0.000 0.246 29 V C 2.592 178.677 176.094 -0.016 0.000 1.047 29 V CA 2.334 64.633 62.300 -0.001 0.000 1.015 29 V CB -1.107 30.726 31.823 0.016 0.000 0.642 29 V HN 0.652 nan 8.190 nan 0.000 0.446 30 Q N -0.441 119.374 119.800 0.026 0.000 2.124 30 Q HA -0.259 4.080 4.340 -0.001 0.000 0.202 30 Q C 2.381 178.369 176.000 -0.020 0.000 0.977 30 Q CA 1.695 57.531 55.803 0.055 0.000 0.850 30 Q CB -0.218 28.621 28.738 0.169 0.000 0.901 30 Q HN 0.699 nan 8.270 nan 0.000 0.429 31 Q N 0.563 120.363 119.800 -0.001 0.000 2.079 31 Q HA -0.148 4.192 4.340 -0.001 0.000 0.200 31 Q C 1.868 177.829 176.000 -0.064 0.000 0.974 31 Q CA 1.150 56.946 55.803 -0.012 0.000 0.840 31 Q CB 0.046 28.787 28.738 0.005 0.000 0.898 31 Q HN 0.238 nan 8.270 nan 0.000 0.430 32 K N 0.421 120.776 120.400 -0.074 0.000 2.057 32 K HA -0.111 4.208 4.320 -0.001 0.000 0.207 32 K C 2.014 178.519 176.600 -0.158 0.000 1.049 32 K CA 0.992 57.224 56.287 -0.092 0.000 0.931 32 K CB -0.072 32.386 32.500 -0.070 0.000 0.714 32 K HN 0.152 nan 8.250 nan 0.000 0.440 33 L N 0.373 121.447 121.223 -0.248 0.000 2.093 33 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 33 L C 2.568 179.097 176.870 -0.569 0.000 1.085 33 L CA 1.037 55.622 54.840 -0.425 0.000 0.755 33 L CB -0.558 41.161 42.059 -0.567 0.000 0.904 33 L HN 0.207 nan 8.230 nan 0.000 0.435 34 A N 0.085 122.579 122.820 -0.543 0.000 1.902 34 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 34 A C 2.530 180.064 177.584 -0.084 0.000 1.181 34 A CA 1.684 53.576 52.037 -0.242 0.000 0.623 34 A CB -0.637 18.374 19.000 0.019 0.000 0.818 34 A HN 0.392 nan 8.150 nan 0.000 0.443 35 A N -0.465 122.304 122.820 -0.085 0.000 1.898 35 A HA 0.009 4.329 4.320 -0.001 0.000 0.216 35 A C 2.115 179.672 177.584 -0.045 0.000 1.181 35 A CA 1.642 53.654 52.037 -0.042 0.000 0.620 35 A CB -0.613 18.363 19.000 -0.040 0.000 0.819 35 A HN 0.716 nan 8.150 nan 0.000 0.442 36 L N 0.335 121.507 121.223 -0.085 0.000 2.012 36 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 36 L C 2.283 179.129 176.870 -0.039 0.000 1.073 36 L CA 2.839 57.628 54.840 -0.084 0.000 0.748 36 L CB -0.733 41.248 42.059 -0.129 0.000 0.891 36 L HN 0.621 nan 8.230 nan 0.000 0.431 37 E N -0.373 119.819 120.200 -0.013 0.000 2.038 37 E HA -0.333 4.017 4.350 -0.001 0.000 0.195 37 E C 2.316 179.000 176.600 0.140 0.000 1.000 37 E CA 1.770 58.250 56.400 0.133 0.000 0.803 37 E CB -0.231 29.585 29.700 0.193 0.000 0.750 37 E HN 0.555 nan 8.360 nan 0.000 0.448 38 K N 0.205 120.657 120.400 0.088 0.000 2.032 38 K HA -0.176 4.144 4.320 -0.001 0.000 0.209 38 K C 2.350 178.992 176.600 0.069 0.000 1.048 38 K CA 1.664 57.998 56.287 0.080 0.000 0.927 38 K CB -0.327 32.207 32.500 0.056 0.000 0.712 38 K HN 0.059 nan 8.250 nan 0.000 0.441 39 S N 0.135 115.861 115.700 0.043 0.000 2.399 39 S HA -0.120 4.350 4.470 -0.001 0.000 0.231 39 S C 1.897 176.529 174.600 0.053 0.000 1.022 39 S CA 1.804 60.023 58.200 0.032 0.000 0.983 39 S CB -0.359 62.841 63.200 0.001 0.000 0.803 39 S HN 0.551 nan 8.310 nan 0.000 0.480 40 S N -0.281 115.467 115.700 0.080 0.000 2.489 40 S HA 0.264 4.734 4.470 -0.001 0.000 0.228 40 S C 1.763 176.499 174.600 0.226 0.000 0.995 40 S CA 1.180 59.464 58.200 0.140 0.000 0.934 40 S CB -0.722 62.561 63.200 0.138 0.000 0.771 40 S HN 1.388 nan 8.310 nan 0.000 0.522 41 G N 0.106 109.017 108.800 0.184 0.000 2.179 41 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.260 41 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.260 41 G C 0.485 175.474 174.900 0.148 0.000 0.977 41 G CA 0.227 45.416 45.100 0.147 0.000 0.641 41 G HN 1.130 nan 8.290 nan 0.000 0.533 42 G N -0.990 107.952 108.800 0.237 0.000 3.008 42 G HA2 0.693 4.653 3.960 -0.001 0.000 0.181 42 G HA3 0.693 4.653 3.960 -0.001 0.000 0.181 42 G C -0.304 174.660 174.900 0.106 0.000 1.309 42 G CA -0.190 44.929 45.100 0.032 0.000 1.009 42 G HN 0.598 nan 8.290 nan 0.000 0.584 43 R N -0.648 119.842 120.500 -0.017 0.000 2.502 43 R HA 0.540 4.880 4.340 -0.001 0.000 0.300 43 R C -1.851 174.724 176.300 0.460 0.000 0.984 43 R CA -0.611 55.609 56.100 0.199 0.000 0.882 43 R CB 1.422 31.758 30.300 0.059 0.000 1.180 43 R HN 0.356 nan 8.270 nan 0.000 0.444 44 L N 3.190 124.777 121.223 0.608 0.000 2.329 44 L HA 0.775 5.115 4.340 -0.001 0.000 0.279 44 L C -0.748 176.422 176.870 0.501 0.000 1.014 44 L CA -0.101 55.090 54.840 0.585 0.000 0.814 44 L CB 2.119 44.457 42.059 0.466 0.000 1.257 44 L HN 0.719 nan 8.230 nan 0.000 0.424 45 G N 4.154 112.970 108.800 0.027 0.000 2.609 45 G HA2 0.641 4.601 3.960 -0.001 0.000 0.308 45 G HA3 0.641 4.601 3.960 -0.001 0.000 0.308 45 G C -1.907 172.981 174.900 -0.019 0.000 1.369 45 G CA -0.422 44.609 45.100 -0.116 0.000 0.958 45 G HN 0.539 nan 8.290 nan 0.000 0.499 46 V N 0.637 120.626 119.914 0.125 0.000 2.789 46 V HA 0.876 4.996 4.120 -0.001 0.000 0.311 46 V C -0.098 176.058 176.094 0.102 0.000 1.073 46 V CA -0.777 61.584 62.300 0.101 0.000 0.921 46 V CB 1.815 33.710 31.823 0.120 0.000 1.009 46 V HN 1.274 nan 8.190 nan 0.000 0.426 47 A N 4.155 127.018 122.820 0.073 0.000 2.402 47 A HA 0.853 5.173 4.320 -0.001 0.000 0.291 47 A C -1.534 176.073 177.584 0.038 0.000 1.051 47 A CA -0.433 51.641 52.037 0.063 0.000 0.716 47 A CB 1.476 20.517 19.000 0.067 0.000 1.223 47 A HN 0.950 nan 8.150 nan 0.000 0.425 48 L N 3.368 124.610 121.223 0.031 0.000 2.322 48 L HA 0.793 5.133 4.340 -0.001 0.000 0.281 48 L C -1.122 175.749 176.870 0.002 0.000 1.014 48 L CA -0.326 54.521 54.840 0.012 0.000 0.815 48 L CB 1.062 43.133 42.059 0.019 0.000 1.247 48 L HN 0.584 nan 8.230 nan 0.000 0.421 49 I N 4.309 124.867 120.570 -0.020 0.000 2.389 49 I HA 0.309 4.479 4.170 -0.001 0.000 0.288 49 I C -0.898 175.187 176.117 -0.054 0.000 0.999 49 I CA -0.572 60.709 61.300 -0.031 0.000 1.129 49 I CB 1.668 39.645 38.000 -0.039 0.000 1.288 49 I HN 0.552 nan 8.210 nan 0.000 0.444 50 D N 4.668 125.041 120.400 -0.045 0.000 2.396 50 D HA 0.089 4.729 4.640 -0.001 0.000 0.225 50 D C 1.200 177.462 176.300 -0.062 0.000 1.121 50 D CA -0.289 53.674 54.000 -0.061 0.000 0.853 50 D CB 1.402 42.178 40.800 -0.040 0.000 1.043 50 D HN 0.662 nan 8.370 nan 0.000 0.500 51 T N 0.932 115.434 114.554 -0.087 0.000 3.118 51 T HA 0.064 4.414 4.350 -0.001 0.000 0.260 51 T C 1.724 176.391 174.700 -0.055 0.000 1.139 51 T CA 0.625 62.681 62.100 -0.072 0.000 1.085 51 T CB 0.060 68.873 68.868 -0.092 0.000 0.934 51 T HN 0.266 nan 8.240 nan 0.000 0.518 52 A N 2.869 125.655 122.820 -0.056 0.000 1.902 52 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 52 A C 1.937 179.506 177.584 -0.025 0.000 1.181 52 A CA 1.726 53.739 52.037 -0.039 0.000 0.623 52 A CB -0.411 18.565 19.000 -0.040 0.000 0.818 52 A HN 0.764 nan 8.150 nan 0.000 0.443 53 D N -3.824 116.561 120.400 -0.024 0.000 2.539 53 D HA 0.053 4.692 4.640 -0.001 0.000 0.232 53 D C -0.056 176.236 176.300 -0.014 0.000 1.256 53 D CA -0.037 53.954 54.000 -0.015 0.000 0.810 53 D CB -0.811 39.983 40.800 -0.011 0.000 1.090 53 D HN 0.189 nan 8.370 nan 0.000 0.519 54 N N 1.013 119.701 118.700 -0.020 0.000 2.721 54 N HA -0.154 4.586 4.740 -0.001 0.000 0.249 54 N C -0.362 175.141 175.510 -0.012 0.000 1.072 54 N CA 1.519 54.558 53.050 -0.018 0.000 0.710 54 N CB -2.009 36.470 38.487 -0.014 0.000 0.993 54 N HN 0.682 nan 8.380 nan 0.000 0.547 55 T N -2.327 112.221 114.554 -0.011 0.000 2.882 55 T HA 0.465 4.815 4.350 -0.001 0.000 0.287 55 T C 0.314 175.013 174.700 -0.002 0.000 1.014 55 T CA -0.546 61.552 62.100 -0.003 0.000 1.049 55 T CB 2.123 70.991 68.868 0.000 0.000 1.001 55 T HN 0.109 nan 8.240 nan 0.000 0.525 56 Q N 0.846 120.650 119.800 0.006 0.000 2.342 56 Q HA 0.685 5.025 4.340 -0.001 0.000 0.267 56 Q C -0.856 175.158 176.000 0.023 0.000 1.038 56 Q CA -1.038 54.772 55.803 0.013 0.000 0.832 56 Q CB 2.479 31.226 28.738 0.016 0.000 1.323 56 Q HN 0.547 nan 8.270 nan 0.000 0.448 60 Y N 2.398 122.730 120.300 0.054 0.000 2.331 60 Y HA 0.474 5.024 4.550 -0.001 0.000 0.326 60 Y C 0.309 176.274 175.900 0.108 0.000 1.020 60 Y CA -0.673 57.469 58.100 0.070 0.000 1.136 60 Y CB 1.289 39.786 38.460 0.062 0.000 1.157 60 Y HN 0.593 nan 8.280 nan 0.000 0.444 61 R N 2.932 123.161 120.500 -0.451 0.000 3.416 61 R HA -0.223 4.117 4.340 -0.001 0.000 0.263 61 R C 1.071 177.402 176.300 0.052 0.000 1.053 61 R CA 0.794 56.788 56.100 -0.176 0.000 0.705 61 R CB -1.627 28.643 30.300 -0.050 0.000 1.124 61 R HN 0.979 nan 8.270 nan 0.000 0.444 62 G N 0.001 108.816 108.800 0.025 0.000 2.534 62 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.217 62 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.217 62 G C 0.753 175.693 174.900 0.067 0.000 1.128 62 G CA 0.607 45.748 45.100 0.068 0.000 0.784 62 G HN 0.330 nan 8.290 nan 0.000 0.542 63 D N 0.219 120.642 120.400 0.040 0.000 2.402 63 D HA 0.116 4.755 4.640 -0.001 0.000 0.216 63 D C 0.378 176.684 176.300 0.011 0.000 1.128 63 D CA 0.004 54.018 54.000 0.023 0.000 0.833 63 D CB 0.645 41.445 40.800 0.001 0.000 0.971 63 D HN 0.406 nan 8.370 nan 0.000 0.503 64 E N 0.996 121.219 120.200 0.039 0.000 2.313 64 E HA 0.312 4.662 4.350 -0.001 0.000 0.272 64 E C 0.223 176.802 176.600 -0.035 0.000 1.038 64 E CA -0.461 55.911 56.400 -0.047 0.000 0.863 64 E CB 1.793 31.414 29.700 -0.133 0.000 1.060 64 E HN -0.123 nan 8.360 nan 0.000 0.402 65 R N 1.685 122.078 120.500 -0.178 0.000 2.490 65 R HA 0.362 4.702 4.340 -0.001 0.000 0.280 65 R C -0.751 175.318 176.300 -0.385 0.000 1.077 65 R CA 0.080 56.078 56.100 -0.170 0.000 1.065 65 R CB 0.480 30.681 30.300 -0.166 0.000 1.003 65 R HN 0.333 nan 8.270 nan 0.000 0.470 66 F N 1.943 121.744 119.950 -0.250 0.000 2.599 66 F HA 0.367 4.893 4.527 -0.001 0.000 0.311 66 F C -2.038 173.623 175.800 -0.233 0.000 1.076 66 F CA -2.900 54.959 58.000 -0.236 0.000 0.937 66 F CB 1.824 40.646 39.000 -0.297 0.000 1.282 66 F HN 0.335 nan 8.300 nan 0.000 0.460 67 P HA 0.212 nan 4.420 nan 0.000 0.271 67 P C 0.325 177.699 177.300 0.122 0.000 1.226 67 P CA 0.048 63.170 63.100 0.037 0.000 0.765 67 P CB 0.605 32.334 31.700 0.047 0.000 0.835 68 M N 1.268 120.919 119.600 0.086 0.000 2.254 68 M HA -0.102 4.378 4.480 -0.001 0.000 0.265 68 M C 1.007 177.448 176.300 0.235 0.000 1.066 68 M CA 0.953 56.395 55.300 0.238 0.000 1.123 68 M CB -0.683 32.000 32.600 0.139 0.000 1.388 68 M HN 0.415 nan 8.290 nan 0.000 0.425 69 C N -0.960 118.424 119.300 0.141 0.000 0.168 69 C HA -0.276 4.183 4.460 -0.001 0.000 0.017 69 C C 2.102 177.163 174.990 0.119 0.000 0.171 69 C CA 0.644 59.731 59.018 0.115 0.000 0.499 69 C CB -1.824 25.984 27.740 0.113 0.000 3.212 69 C HN 0.551 nan 8.230 nan 0.000 1.118 70 S N 1.003 116.765 115.700 0.104 0.000 2.547 70 S HA -0.081 4.388 4.470 -0.001 0.000 0.235 70 S C 1.703 176.371 174.600 0.113 0.000 0.980 70 S CA 1.529 59.789 58.200 0.100 0.000 0.941 70 S CB -0.484 62.766 63.200 0.082 0.000 0.763 70 S HN 0.975 nan 8.310 nan 0.000 0.532 71 T N 0.482 115.117 114.554 0.134 0.000 2.929 71 T HA -0.108 4.241 4.350 -0.001 0.000 0.271 71 T C 1.888 176.716 174.700 0.214 0.000 1.085 71 T CA 1.364 63.555 62.100 0.151 0.000 1.125 71 T CB -0.597 68.360 68.868 0.149 0.000 0.874 71 T HN 0.469 nan 8.240 nan 0.000 0.494 72 S N 1.431 117.275 115.700 0.240 0.000 2.469 72 S HA -0.036 4.434 4.470 -0.001 0.000 0.238 72 S C 1.883 176.630 174.600 0.245 0.000 0.998 72 S CA 0.595 58.994 58.200 0.331 0.000 0.957 72 S CB -0.518 62.845 63.200 0.271 0.000 0.764 72 S HN 0.611 nan 8.310 nan 0.000 0.514 73 K N 0.788 121.283 120.400 0.158 0.000 2.209 73 K HA 0.021 4.341 4.320 -0.001 0.000 0.204 73 K C 1.875 178.528 176.600 0.088 0.000 1.048 73 K CA 1.130 57.478 56.287 0.102 0.000 0.940 73 K CB -0.406 32.133 32.500 0.066 0.000 0.729 73 K HN 0.295 nan 8.250 nan 0.000 0.451 74 V N 1.123 121.105 119.914 0.114 0.000 2.343 74 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 74 V C 2.245 178.395 176.094 0.094 0.000 1.051 74 V CA 1.688 64.053 62.300 0.108 0.000 1.036 74 V CB -0.324 31.570 31.823 0.118 0.000 0.654 74 V HN 0.342 nan 8.190 nan 0.000 0.451 75 M N 0.686 120.341 119.600 0.092 0.000 2.117 75 M HA -0.071 4.409 4.480 -0.001 0.000 0.262 75 M C 2.044 178.348 176.300 0.007 0.000 1.065 75 M CA 2.157 57.468 55.300 0.017 0.000 1.114 75 M CB -0.641 31.776 32.600 -0.305 0.000 1.361 75 M HN 0.264 nan 8.290 nan 0.000 0.408 76 A N -0.329 122.516 122.820 0.041 0.000 1.877 76 A HA 0.047 4.367 4.320 -0.001 0.000 0.216 76 A C 2.361 179.905 177.584 -0.066 0.000 1.186 76 A CA 1.974 54.011 52.037 -0.001 0.000 0.620 76 A CB -1.453 17.574 19.000 0.045 0.000 0.822 76 A HN 0.621 nan 8.150 nan 0.000 0.443 77 A N -0.101 122.700 122.820 -0.031 0.000 1.902 77 A HA 0.137 4.457 4.320 -0.001 0.000 0.217 77 A C 2.503 180.078 177.584 -0.015 0.000 1.181 77 A CA 2.166 54.190 52.037 -0.021 0.000 0.623 77 A CB -1.034 17.964 19.000 -0.002 0.000 0.818 77 A HN 1.088 nan 8.150 nan 0.000 0.443 78 A N -0.198 122.593 122.820 -0.048 0.000 1.933 78 A HA 0.153 4.472 4.320 -0.001 0.000 0.218 78 A C 2.481 179.687 177.584 -0.630 0.000 1.175 78 A CA 2.065 54.020 52.037 -0.136 0.000 0.628 78 A CB -0.944 18.094 19.000 0.063 0.000 0.814 78 A HN 1.058 nan 8.150 nan 0.000 0.444 79 A N -0.586 121.671 122.820 -0.938 0.000 1.902 79 A HA 0.011 4.331 4.320 -0.001 0.000 0.217 79 A C 2.212 179.473 177.584 -0.539 0.000 1.181 79 A CA 1.763 53.033 52.037 -1.278 0.000 0.623 79 A CB -0.851 17.733 19.000 -0.693 0.000 0.818 79 A HN 0.388 nan 8.150 nan 0.000 0.443 80 V N 0.089 119.837 119.914 -0.277 0.000 2.358 80 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 80 V C 2.542 178.589 176.094 -0.078 0.000 1.047 80 V CA 1.785 64.011 62.300 -0.124 0.000 1.035 80 V CB -0.777 31.013 31.823 -0.054 0.000 0.658 80 V HN 0.561 nan 8.190 nan 0.000 0.452 81 L N 0.001 121.190 121.223 -0.055 0.000 2.042 81 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 81 L C 2.640 179.482 176.870 -0.047 0.000 1.076 81 L CA 1.848 56.682 54.840 -0.010 0.000 0.749 81 L CB -0.591 41.482 42.059 0.023 0.000 0.893 81 L HN 0.305 nan 8.230 nan 0.000 0.432 82 K N 0.430 120.758 120.400 -0.121 0.000 2.063 82 K HA -0.216 4.104 4.320 -0.001 0.000 0.208 82 K C 2.058 178.648 176.600 -0.018 0.000 1.048 82 K CA 1.625 57.889 56.287 -0.038 0.000 0.928 82 K CB -0.245 32.246 32.500 -0.016 0.000 0.713 82 K HN 0.302 nan 8.250 nan 0.000 0.442 83 Q N -0.143 119.624 119.800 -0.054 0.000 2.096 83 Q HA -0.148 4.192 4.340 -0.001 0.000 0.204 83 Q C 1.994 177.992 176.000 -0.004 0.000 0.982 83 Q CA 1.939 57.730 55.803 -0.019 0.000 0.850 83 Q CB -0.258 28.463 28.738 -0.030 0.000 0.901 83 Q HN 0.565 nan 8.270 nan 0.000 0.422 84 S N 0.218 115.915 115.700 -0.005 0.000 2.474 84 S HA -0.116 4.353 4.470 -0.001 0.000 0.235 84 S C 1.437 176.042 174.600 0.007 0.000 0.997 84 S CA 0.742 58.945 58.200 0.006 0.000 0.949 84 S CB -0.071 63.137 63.200 0.014 0.000 0.766 84 S HN 0.324 nan 8.310 nan 0.000 0.517 85 E N 1.201 121.408 120.200 0.011 0.000 2.204 85 E HA -0.090 4.260 4.350 -0.001 0.000 0.195 85 E C 1.661 178.270 176.600 0.015 0.000 0.990 85 E CA 1.547 57.956 56.400 0.015 0.000 0.821 85 E CB -0.194 29.522 29.700 0.027 0.000 0.750 85 E HN 0.921 nan 8.360 nan 0.000 0.477 86 T N -1.960 112.603 114.554 0.015 0.000 3.044 86 T HA 0.048 4.398 4.350 -0.001 0.000 0.260 86 T C 0.481 175.188 174.700 0.011 0.000 1.019 86 T CA -0.482 61.626 62.100 0.014 0.000 0.921 86 T CB 0.294 69.173 68.868 0.018 0.000 1.053 86 T HN 0.033 nan 8.240 nan 0.000 0.533 87 Q N 0.917 120.722 119.800 0.009 0.000 3.244 87 Q HA 0.383 4.723 4.340 -0.001 0.000 0.249 87 Q C 0.125 176.129 176.000 0.008 0.000 0.951 87 Q CA -0.930 54.878 55.803 0.008 0.000 0.740 87 Q CB 1.148 29.891 28.738 0.008 0.000 1.334 87 Q HN -0.077 nan 8.270 nan 0.000 0.448 88 K N 0.770 121.174 120.400 0.007 0.000 2.117 88 K HA -0.219 4.101 4.320 -0.001 0.000 0.215 88 K C 1.237 177.841 176.600 0.006 0.000 1.053 88 K CA 1.671 57.961 56.287 0.005 0.000 0.935 88 K CB -0.020 32.483 32.500 0.004 0.000 0.719 88 K HN 0.517 nan 8.250 nan 0.000 0.460 89 Q N 0.459 120.263 119.800 0.007 0.000 2.365 89 Q HA 0.051 4.391 4.340 -0.001 0.000 0.203 89 Q C 1.851 177.858 176.000 0.013 0.000 0.929 89 Q CA -0.032 55.776 55.803 0.009 0.000 0.948 89 Q CB -0.013 28.729 28.738 0.007 0.000 1.043 89 Q HN 0.194 nan 8.270 nan 0.000 0.505 90 L N 0.282 121.513 121.223 0.014 0.000 2.042 90 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 90 L C 1.803 178.687 176.870 0.023 0.000 1.076 90 L CA 1.686 56.535 54.840 0.014 0.000 0.749 90 L CB -0.514 41.552 42.059 0.012 0.000 0.893 90 L HN 0.208 nan 8.230 nan 0.000 0.432 91 L N -0.408 120.838 121.223 0.038 0.000 2.191 91 L HA -0.159 4.181 4.340 -0.001 0.000 0.212 91 L C 1.425 178.326 176.870 0.051 0.000 1.103 91 L CA 0.797 55.677 54.840 0.066 0.000 0.769 91 L CB -0.657 41.465 42.059 0.104 0.000 0.908 91 L HN 0.402 nan 8.230 nan 0.000 0.438 92 N N -0.107 118.613 118.700 0.032 0.000 2.322 92 N HA -0.032 4.708 4.740 -0.001 0.000 0.194 92 N C 0.513 176.027 175.510 0.008 0.000 1.126 92 N CA 0.145 53.208 53.050 0.021 0.000 0.845 92 N CB 0.191 38.689 38.487 0.018 0.000 0.976 92 N HN 0.405 nan 8.380 nan 0.000 0.475 93 Q N 2.209 122.012 119.800 0.006 0.000 2.262 93 Q HA 0.139 4.479 4.340 -0.001 0.000 0.272 93 Q C -2.482 173.511 176.000 -0.011 0.000 1.076 93 Q CA -1.455 54.347 55.803 -0.001 0.000 0.905 93 Q CB 0.742 29.480 28.738 -0.000 0.000 1.182 93 Q HN -0.005 nan 8.270 nan 0.000 0.390 94 P HA 0.034 nan 4.420 nan 0.000 0.271 94 P C -1.318 175.968 177.300 -0.024 0.000 1.216 94 P CA -0.141 62.943 63.100 -0.026 0.000 0.771 94 P CB 0.941 32.628 31.700 -0.021 0.000 0.864 95 V N 2.806 122.699 119.914 -0.034 0.000 2.495 95 V HA 0.255 4.374 4.120 -0.001 0.000 0.298 95 V C 0.367 176.446 176.094 -0.025 0.000 1.031 95 V CA -0.792 61.492 62.300 -0.027 0.000 0.871 95 V CB 1.431 33.236 31.823 -0.030 0.000 0.988 95 V HN 0.518 nan 8.190 nan 0.000 0.432 96 E N 4.269 124.461 120.200 -0.013 0.000 2.384 96 E HA 0.206 4.556 4.350 -0.001 0.000 0.266 96 E C -0.996 175.602 176.600 -0.003 0.000 1.012 96 E CA -0.424 55.973 56.400 -0.005 0.000 0.901 96 E CB 0.654 30.353 29.700 -0.001 0.000 0.967 96 E HN 0.458 nan 8.360 nan 0.000 0.435 97 I N 5.044 125.618 120.570 0.007 0.000 2.354 97 I HA 0.238 4.407 4.170 -0.001 0.000 0.286 97 I C 0.064 176.188 176.117 0.012 0.000 1.007 97 I CA -0.484 60.823 61.300 0.012 0.000 1.167 97 I CB 0.914 38.932 38.000 0.031 0.000 1.320 97 I HN 0.500 nan 8.210 nan 0.000 0.458 98 K N 7.115 127.518 120.400 0.006 0.000 2.098 98 K HA 0.361 4.681 4.320 -0.001 0.000 0.261 98 K C -1.622 174.979 176.600 0.001 0.000 0.987 98 K CA -1.463 54.826 56.287 0.004 0.000 0.916 98 K CB 1.183 33.685 32.500 0.003 0.000 1.039 98 K HN 0.137 nan 8.250 nan 0.000 0.455 99 P HA -0.251 nan 4.420 nan 0.000 0.216 99 P C 0.818 178.117 177.300 -0.002 0.000 1.154 99 P CA 1.487 64.585 63.100 -0.003 0.000 0.865 99 P CB 0.121 31.819 31.700 -0.004 0.000 0.789 100 A N -0.806 122.015 122.820 0.000 0.000 2.209 100 A HA -0.132 4.188 4.320 -0.001 0.000 0.212 100 A C 1.655 179.241 177.584 0.003 0.000 1.158 100 A CA 1.308 53.346 52.037 0.002 0.000 0.742 100 A CB -1.032 17.970 19.000 0.003 0.000 0.790 100 A HN 0.088 nan 8.150 nan 0.000 0.472 101 D N -0.058 120.343 120.400 0.002 0.000 2.269 101 D HA 0.030 4.669 4.640 -0.001 0.000 0.208 101 D C 0.623 176.924 176.300 0.002 0.000 0.963 101 D CA 0.373 54.374 54.000 0.002 0.000 0.864 101 D CB -0.147 40.653 40.800 0.000 0.000 0.936 101 D HN 0.401 nan 8.370 nan 0.000 0.505 102 L N 1.454 122.676 121.223 -0.001 0.000 2.416 102 L HA 0.111 4.450 4.340 -0.001 0.000 0.272 102 L C 1.110 177.984 176.870 0.008 0.000 1.161 102 L CA -0.420 54.418 54.840 -0.003 0.000 0.845 102 L CB 0.980 43.033 42.059 -0.011 0.000 1.119 102 L HN -0.135 nan 8.230 nan 0.000 0.464 103 V N 0.507 120.430 119.914 0.015 0.000 6.154 103 V HA 0.349 4.469 4.120 -0.001 0.000 0.274 103 V C 1.010 177.131 176.094 0.046 0.000 1.592 103 V CA -0.043 62.275 62.300 0.031 0.000 0.638 103 V CB 0.609 32.455 31.823 0.038 0.000 1.458 103 V HN 0.836 nan 8.190 nan 0.000 0.391 104 N N -1.002 117.744 118.700 0.077 0.000 2.373 104 N HA 0.058 4.797 4.740 -0.001 0.000 0.181 104 N C -0.157 175.467 175.510 0.190 0.000 1.082 104 N CA 0.608 53.720 53.050 0.104 0.000 0.885 104 N CB 0.239 38.782 38.487 0.094 0.000 0.977 104 N HN 0.879 nan 8.380 nan 0.000 0.462 105 Y N 0.684 120.994 120.300 0.017 0.000 2.301 105 Y HA 0.315 4.865 4.550 -0.001 0.000 0.334 105 Y C -1.441 174.471 175.900 0.020 0.000 1.158 105 Y CA -0.886 57.226 58.100 0.021 0.000 1.266 105 Y CB 0.598 39.076 38.460 0.029 0.000 1.153 105 Y HN -0.062 nan 8.280 nan 0.000 0.453 106 N N 7.461 125.911 118.700 -0.418 0.000 2.642 106 N HA 0.153 4.893 4.740 -0.001 0.000 0.308 106 N C -2.534 172.759 175.510 -0.362 0.000 1.914 106 N CA -1.111 51.756 53.050 -0.304 0.000 0.893 106 N CB 1.016 39.423 38.487 -0.133 0.000 1.322 106 N HN 0.499 nan 8.380 nan 0.000 0.490 107 P HA -0.035 nan 4.420 nan 0.000 0.220 107 P C 1.180 178.307 177.300 -0.288 0.000 1.148 107 P CA 0.786 63.644 63.100 -0.404 0.000 0.803 107 P CB 0.656 32.102 31.700 -0.423 0.000 0.782 108 I N -0.450 119.965 120.570 -0.258 0.000 2.947 108 I HA 0.091 4.261 4.170 -0.001 0.000 0.263 108 I C 2.530 178.626 176.117 -0.035 0.000 1.130 108 I CA 0.676 61.869 61.300 -0.179 0.000 1.448 108 I CB -1.966 35.917 38.000 -0.195 0.000 1.222 108 I HN -0.128 nan 8.210 nan 0.000 0.453 109 A N 1.733 124.523 122.820 -0.051 0.000 1.972 109 A HA -0.206 4.114 4.320 -0.001 0.000 0.219 109 A C 2.142 179.720 177.584 -0.010 0.000 1.169 109 A CA 1.688 53.732 52.037 0.012 0.000 0.635 109 A CB -0.802 18.183 19.000 -0.026 0.000 0.810 109 A HN 0.658 nan 8.150 nan 0.000 0.446 110 E N -0.227 119.927 120.200 -0.076 0.000 2.265 110 E HA -0.196 4.154 4.350 -0.001 0.000 0.196 110 E C 1.093 177.618 176.600 -0.125 0.000 0.996 110 E CA 1.059 57.407 56.400 -0.086 0.000 0.832 110 E CB -0.175 29.466 29.700 -0.098 0.000 0.756 110 E HN 0.344 nan 8.360 nan 0.000 0.491 111 K N 0.359 120.641 120.400 -0.197 0.000 2.504 111 K HA -0.029 4.291 4.320 -0.001 0.000 0.195 111 K C 0.733 176.971 176.600 -0.602 0.000 1.036 111 K CA 0.654 56.708 56.287 -0.388 0.000 0.984 111 K CB 0.074 32.288 32.500 -0.477 0.000 0.788 111 K HN 0.454 nan 8.250 nan 0.000 0.488 112 H N -0.112 118.922 119.070 -0.059 0.000 2.785 112 H HA 0.097 4.652 4.556 -0.001 0.000 0.268 112 H C 0.208 175.514 175.328 -0.038 0.000 1.153 112 H CA -0.415 55.605 56.048 -0.046 0.000 1.111 112 H CB 0.364 30.097 29.762 -0.049 0.000 1.633 112 H HN -0.104 nan 8.280 nan 0.000 0.576 113 V N -0.064 119.855 119.914 0.008 0.000 2.715 113 V HA 0.112 4.232 4.120 -0.001 0.000 0.299 113 V C 0.866 176.964 176.094 0.006 0.000 1.054 113 V CA -0.523 61.782 62.300 0.008 0.000 1.077 113 V CB 0.835 32.651 31.823 -0.011 0.000 0.972 113 V HN 0.415 nan 8.190 nan 0.000 0.484 114 N N 2.185 120.892 118.700 0.012 0.000 2.753 114 N HA -0.146 4.593 4.740 -0.001 0.000 0.251 114 N C 0.348 175.870 175.510 0.021 0.000 1.097 114 N CA 1.505 54.562 53.050 0.010 0.000 0.786 114 N CB -1.260 37.228 38.487 0.001 0.000 1.137 114 N HN 1.282 nan 8.380 nan 0.000 0.566 115 G N -1.230 107.596 108.800 0.043 0.000 3.252 115 G HA2 0.757 4.716 3.960 -0.001 0.000 0.181 115 G HA3 0.757 4.716 3.960 -0.001 0.000 0.181 115 G C -0.366 174.565 174.900 0.052 0.000 1.187 115 G CA 0.518 45.656 45.100 0.064 0.000 0.886 115 G HN 0.367 nan 8.290 nan 0.000 0.615 116 T N -2.802 111.779 114.554 0.047 0.000 2.883 116 T HA 0.738 5.088 4.350 -0.001 0.000 0.301 116 T C -0.756 173.853 174.700 -0.151 0.000 1.158 116 T CA -0.673 61.411 62.100 -0.027 0.000 1.007 116 T CB 1.991 70.841 68.868 -0.030 0.000 1.186 116 T HN 0.428 nan 8.240 nan 0.000 0.499 117 M N 2.202 121.704 119.600 -0.163 0.000 2.386 117 M HA 0.440 4.920 4.480 -0.001 0.000 0.293 117 M C 0.223 176.445 176.300 -0.131 0.000 1.120 117 M CA -0.806 54.348 55.300 -0.243 0.000 0.909 117 M CB 2.866 35.310 32.600 -0.259 0.000 1.661 117 M HN 1.024 nan 8.290 nan 0.000 0.452 118 T N -0.814 113.674 114.554 -0.110 0.000 2.766 118 T HA 0.348 4.697 4.350 -0.001 0.000 0.295 118 T C 1.082 175.753 174.700 -0.049 0.000 1.024 118 T CA -0.642 61.426 62.100 -0.055 0.000 1.018 118 T CB 0.722 69.576 68.868 -0.024 0.000 1.002 118 T HN 0.657 nan 8.240 nan 0.000 0.532 119 L N 0.916 122.127 121.223 -0.020 0.000 2.131 119 L HA -0.026 4.314 4.340 -0.001 0.000 0.210 119 L C 3.127 179.993 176.870 -0.007 0.000 1.092 119 L CA 1.497 56.326 54.840 -0.019 0.000 0.759 119 L CB -0.966 41.093 42.059 0.001 0.000 0.903 119 L HN 0.959 nan 8.230 nan 0.000 0.435 120 A N -0.019 122.838 122.820 0.062 0.000 1.877 120 A HA -0.220 4.100 4.320 -0.001 0.000 0.216 120 A C 2.160 179.749 177.584 0.009 0.000 1.186 120 A CA 1.635 53.773 52.037 0.169 0.000 0.620 120 A CB -0.403 18.749 19.000 0.253 0.000 0.822 120 A HN 0.428 nan 8.150 nan 0.000 0.443 121 E N -0.199 119.985 120.200 -0.027 0.000 2.110 121 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 121 E C 1.927 178.437 176.600 -0.150 0.000 0.988 121 E CA 1.164 57.512 56.400 -0.086 0.000 0.804 121 E CB -0.289 29.336 29.700 -0.125 0.000 0.745 121 E HN 0.622 nan 8.360 nan 0.000 0.458 122 L N 0.508 121.640 121.223 -0.150 0.000 2.046 122 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 122 L C 2.506 179.235 176.870 -0.235 0.000 1.077 122 L CA 0.892 55.639 54.840 -0.155 0.000 0.747 122 L CB -0.255 41.737 42.059 -0.112 0.000 0.896 122 L HN 0.049 nan 8.230 nan 0.000 0.432 123 S N -0.125 115.357 115.700 -0.363 0.000 2.356 123 S HA -0.165 4.305 4.470 -0.001 0.000 0.223 123 S C 2.207 176.292 174.600 -0.858 0.000 1.032 123 S CA 1.200 59.006 58.200 -0.656 0.000 1.005 123 S CB -0.336 62.245 63.200 -1.033 0.000 0.867 123 S HN 0.493 nan 8.310 nan 0.000 0.449 124 A N 1.622 123.915 122.820 -0.878 0.000 1.902 124 A HA 0.095 4.414 4.320 -0.001 0.000 0.217 124 A C 2.357 179.809 177.584 -0.221 0.000 1.181 124 A CA 1.750 53.394 52.037 -0.655 0.000 0.623 124 A CB -1.111 17.726 19.000 -0.272 0.000 0.818 124 A HN 0.513 nan 8.150 nan 0.000 0.443 125 A N -0.156 122.585 122.820 -0.133 0.000 1.902 125 A HA 0.171 4.491 4.320 -0.001 0.000 0.217 125 A C 2.525 180.121 177.584 0.021 0.000 1.181 125 A CA 2.128 54.171 52.037 0.010 0.000 0.623 125 A CB -1.065 17.902 19.000 -0.055 0.000 0.818 125 A HN 1.046 nan 8.150 nan 0.000 0.443 126 A N -0.288 122.488 122.820 -0.074 0.000 1.877 126 A HA -0.056 4.263 4.320 -0.001 0.000 0.216 126 A C 2.203 179.771 177.584 -0.026 0.000 1.186 126 A CA 1.617 53.630 52.037 -0.040 0.000 0.620 126 A CB -0.614 18.340 19.000 -0.076 0.000 0.822 126 A HN 0.467 nan 8.150 nan 0.000 0.443 127 L N -1.365 119.794 121.223 -0.107 0.000 2.095 127 L HA -0.152 4.188 4.340 -0.001 0.000 0.204 127 L C 2.744 179.594 176.870 -0.033 0.000 1.080 127 L CA 1.333 56.134 54.840 -0.064 0.000 0.759 127 L CB -0.408 41.594 42.059 -0.095 0.000 0.914 127 L HN 0.474 nan 8.230 nan 0.000 0.439 128 Q N -1.827 117.944 119.800 -0.049 0.000 2.376 128 Q HA -0.008 4.332 4.340 -0.001 0.000 0.206 128 Q C 0.965 176.766 176.000 -0.331 0.000 0.921 128 Q CA 0.739 56.459 55.803 -0.138 0.000 0.911 128 Q CB 0.489 29.162 28.738 -0.109 0.000 1.032 128 Q HN 0.490 nan 8.270 nan 0.000 0.510 129 Y N -1.204 119.109 120.300 0.021 0.000 2.471 129 Y HA 0.239 4.788 4.550 -0.001 0.000 0.249 129 Y C 0.711 176.694 175.900 0.139 0.000 1.116 129 Y CA -0.221 57.920 58.100 0.068 0.000 1.240 129 Y CB 1.265 39.741 38.460 0.028 0.000 1.251 129 Y HN -0.180 nan 8.280 nan 0.000 0.527 130 S N 1.562 117.379 115.700 0.197 0.000 3.698 130 S HA -0.210 4.260 4.470 -0.001 0.000 0.338 130 S C -0.231 174.530 174.600 0.268 0.000 1.089 130 S CA 0.572 58.890 58.200 0.198 0.000 0.991 130 S CB -1.273 62.034 63.200 0.178 0.000 0.909 130 S HN 0.564 nan 8.310 nan 0.000 0.485 131 D N 0.752 121.248 120.400 0.159 0.000 2.401 131 D HA 0.148 4.788 4.640 -0.001 0.000 0.254 131 D C 1.180 177.521 176.300 0.068 0.000 1.192 131 D CA -0.123 53.907 54.000 0.049 0.000 0.885 131 D CB 0.428 41.207 40.800 -0.036 0.000 1.147 131 D HN 0.348 nan 8.370 nan 0.000 0.478 132 N N 2.029 120.785 118.700 0.094 0.000 2.333 132 N HA -0.083 4.657 4.740 -0.001 0.000 0.178 132 N C 1.510 177.043 175.510 0.039 0.000 1.018 132 N CA 0.647 53.749 53.050 0.086 0.000 0.882 132 N CB 0.010 38.571 38.487 0.123 0.000 0.984 132 N HN 0.423 nan 8.380 nan 0.000 0.434 133 T N 0.837 115.397 114.554 0.010 0.000 2.746 133 T HA -0.075 4.275 4.350 -0.001 0.000 0.267 133 T C 1.950 176.645 174.700 -0.010 0.000 1.039 133 T CA 1.376 63.474 62.100 -0.003 0.000 1.142 133 T CB -0.306 68.550 68.868 -0.019 0.000 0.866 133 T HN 0.304 nan 8.240 nan 0.000 0.444 134 A N 1.480 124.288 122.820 -0.021 0.000 1.908 134 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 134 A C 2.250 179.818 177.584 -0.027 0.000 1.181 134 A CA 2.050 54.065 52.037 -0.037 0.000 0.627 134 A CB -0.705 18.262 19.000 -0.054 0.000 0.818 134 A HN 0.436 nan 8.150 nan 0.000 0.445 135 M N 0.576 120.174 119.600 -0.003 0.000 2.080 135 M HA -0.138 4.342 4.480 -0.001 0.000 0.260 135 M C 1.373 177.682 176.300 0.015 0.000 1.068 135 M CA 2.038 57.345 55.300 0.012 0.000 1.109 135 M CB -0.849 31.775 32.600 0.039 0.000 1.342 135 M HN 0.378 nan 8.290 nan 0.000 0.405 136 N N 0.216 118.927 118.700 0.018 0.000 2.223 136 N HA -0.125 4.614 4.740 -0.001 0.000 0.185 136 N C 1.505 177.020 175.510 0.008 0.000 1.016 136 N CA 1.036 54.097 53.050 0.018 0.000 0.863 136 N CB -0.301 38.197 38.487 0.019 0.000 0.983 136 N HN 0.386 nan 8.380 nan 0.000 0.429 137 K N 0.802 121.199 120.400 -0.005 0.000 2.097 137 K HA 0.037 4.356 4.320 -0.001 0.000 0.205 137 K C 2.104 178.696 176.600 -0.014 0.000 1.050 137 K CA 0.417 56.697 56.287 -0.012 0.000 0.938 137 K CB -0.429 32.056 32.500 -0.024 0.000 0.718 137 K HN 0.266 nan 8.250 nan 0.000 0.442 138 L N 0.571 121.783 121.223 -0.019 0.000 2.046 138 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 138 L C 2.451 179.319 176.870 -0.003 0.000 1.077 138 L CA 1.021 55.848 54.840 -0.021 0.000 0.747 138 L CB -0.524 41.516 42.059 -0.031 0.000 0.896 138 L HN 0.057 nan 8.230 nan 0.000 0.432 139 I N 0.164 120.742 120.570 0.014 0.000 2.208 139 I HA -0.303 3.867 4.170 -0.001 0.000 0.245 139 I C 2.853 178.984 176.117 0.023 0.000 1.097 139 I CA 1.246 62.565 61.300 0.031 0.000 1.363 139 I CB -0.516 37.510 38.000 0.043 0.000 1.051 139 I HN 0.211 nan 8.210 nan 0.000 0.413 140 A N 0.343 123.172 122.820 0.015 0.000 1.902 140 A HA -0.306 4.013 4.320 -0.001 0.000 0.217 140 A C 2.249 179.838 177.584 0.008 0.000 1.181 140 A CA 2.074 54.118 52.037 0.012 0.000 0.623 140 A CB -0.687 18.318 19.000 0.007 0.000 0.818 140 A HN 0.454 nan 8.150 nan 0.000 0.443 141 Q N 0.127 119.928 119.800 0.001 0.000 2.181 141 Q HA -0.078 4.262 4.340 -0.001 0.000 0.205 141 Q C 1.466 177.467 176.000 0.001 0.000 0.980 141 Q CA 1.768 57.569 55.803 -0.003 0.000 0.862 141 Q CB -0.565 28.165 28.738 -0.013 0.000 0.905 141 Q HN 0.637 nan 8.270 nan 0.000 0.429 142 L N -1.260 119.966 121.223 0.005 0.000 2.591 142 L HA 0.293 4.633 4.340 -0.001 0.000 0.228 142 L C 1.134 178.021 176.870 0.028 0.000 1.133 142 L CA 0.358 55.206 54.840 0.013 0.000 0.880 142 L CB -0.091 41.978 42.059 0.016 0.000 1.033 142 L HN 0.496 nan 8.230 nan 0.000 0.450 143 G N -0.292 108.523 108.800 0.025 0.000 2.141 143 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.242 143 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.242 143 G C 0.521 175.441 174.900 0.033 0.000 0.982 143 G CA -0.053 45.064 45.100 0.028 0.000 0.662 143 G HN 0.863 nan 8.290 nan 0.000 0.527 144 G N -1.856 106.966 108.800 0.038 0.000 2.423 144 G HA2 0.357 4.317 3.960 -0.001 0.000 0.684 144 G HA3 0.357 4.317 3.960 -0.001 0.000 0.684 144 G C -1.268 173.668 174.900 0.061 0.000 1.309 144 G CA 0.172 45.298 45.100 0.043 0.000 0.950 144 G HN 0.408 nan 8.290 nan 0.000 0.587 145 P HA -0.039 nan 4.420 nan 0.000 0.216 145 P C 2.065 179.431 177.300 0.111 0.000 1.150 145 P CA 2.278 65.431 63.100 0.088 0.000 0.843 145 P CB -0.084 31.653 31.700 0.062 0.000 0.787 146 G N -0.551 108.300 108.800 0.085 0.000 2.470 146 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.220 146 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.220 146 G C 1.714 176.678 174.900 0.108 0.000 1.121 146 G CA 0.832 45.987 45.100 0.092 0.000 0.766 146 G HN 0.381 nan 8.290 nan 0.000 0.553 147 G N 0.299 109.158 108.800 0.099 0.000 2.448 147 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.218 147 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.218 147 G C 1.687 176.671 174.900 0.139 0.000 1.135 147 G CA 1.063 46.224 45.100 0.101 0.000 0.784 147 G HN 0.321 nan 8.290 nan 0.000 0.543 148 V N 1.052 121.064 119.914 0.163 0.000 2.323 148 V HA -0.153 3.967 4.120 -0.001 0.000 0.244 148 V C 3.102 179.348 176.094 0.254 0.000 1.041 148 V CA 2.267 64.692 62.300 0.208 0.000 1.025 148 V CB -1.070 30.909 31.823 0.258 0.000 0.656 148 V HN 0.349 nan 8.190 nan 0.000 0.451 149 T N 0.830 115.580 114.554 0.328 0.000 2.720 149 T HA -0.204 4.146 4.350 -0.001 0.000 0.268 149 T C 2.081 176.883 174.700 0.171 0.000 1.037 149 T CA 1.744 64.044 62.100 0.334 0.000 1.144 149 T CB -0.492 68.534 68.868 0.263 0.000 0.864 149 T HN 0.568 nan 8.240 nan 0.000 0.444 150 A N 1.082 123.988 122.820 0.142 0.000 1.933 150 A HA -0.037 4.283 4.320 -0.001 0.000 0.218 150 A C 2.007 179.645 177.584 0.089 0.000 1.175 150 A CA 1.389 53.485 52.037 0.099 0.000 0.628 150 A CB -0.960 18.098 19.000 0.097 0.000 0.814 150 A HN 0.493 nan 8.150 nan 0.000 0.444 151 F N 1.185 121.130 119.950 -0.009 0.000 2.134 151 F HA -0.081 4.445 4.527 -0.000 0.000 0.299 151 F C 2.478 178.233 175.800 -0.075 0.000 1.097 151 F CA 1.090 59.066 58.000 -0.040 0.000 1.264 151 F CB -0.613 38.356 39.000 -0.052 0.000 1.001 151 F HN 0.255 nan 8.300 nan 0.000 0.479 152 A N 1.201 123.847 122.820 -0.290 0.000 1.892 152 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 152 A C 2.347 179.762 177.584 -0.282 0.000 1.188 152 A CA 1.872 53.672 52.037 -0.395 0.000 0.631 152 A CB -0.723 18.097 19.000 -0.300 0.000 0.822 152 A HN 0.377 nan 8.150 nan 0.000 0.447 153 R N -0.479 119.941 120.500 -0.133 0.000 2.096 153 R HA -0.069 4.270 4.340 -0.001 0.000 0.235 153 R C 2.339 178.560 176.300 -0.132 0.000 1.127 153 R CA 1.364 57.411 56.100 -0.088 0.000 0.968 153 R CB -1.230 29.056 30.300 -0.022 0.000 0.861 153 R HN 0.554 nan 8.270 nan 0.000 0.440 154 A N 1.642 124.355 122.820 -0.179 0.000 2.019 154 A HA -0.088 4.232 4.320 -0.001 0.000 0.219 154 A C 1.966 179.414 177.584 -0.226 0.000 1.164 154 A CA 1.176 53.115 52.037 -0.163 0.000 0.644 154 A CB -0.487 18.450 19.000 -0.105 0.000 0.805 154 A HN 0.451 nan 8.150 nan 0.000 0.449 155 I N -5.156 115.187 120.570 -0.379 0.000 3.891 155 I HA 0.541 4.711 4.170 -0.001 0.000 0.331 155 I C 1.012 177.012 176.117 -0.195 0.000 1.406 155 I CA 0.415 61.526 61.300 -0.316 0.000 1.139 155 I CB -0.112 37.600 38.000 -0.480 0.000 1.056 155 I HN 0.266 nan 8.210 nan 0.000 0.399 156 G N 1.390 110.100 108.800 -0.150 0.000 2.143 156 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.249 156 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.249 156 G C -0.140 174.716 174.900 -0.072 0.000 0.981 156 G CA 0.315 45.363 45.100 -0.087 0.000 0.665 156 G HN 0.597 nan 8.290 nan 0.000 0.528 157 D N 0.866 121.207 120.400 -0.097 0.000 2.365 157 D HA 0.381 5.021 4.640 -0.001 0.000 0.237 157 D C 1.165 177.463 176.300 -0.003 0.000 1.190 157 D CA -0.386 53.587 54.000 -0.045 0.000 0.867 157 D CB 0.626 41.386 40.800 -0.067 0.000 1.050 157 D HN 0.284 nan 8.370 nan 0.000 0.491 158 E N 2.188 122.396 120.200 0.014 0.000 2.479 158 E HA 0.040 4.390 4.350 -0.001 0.000 0.193 158 E C 0.838 177.465 176.600 0.045 0.000 1.049 158 E CA 0.237 56.650 56.400 0.022 0.000 0.870 158 E CB 0.653 30.358 29.700 0.008 0.000 0.944 158 E HN 0.422 nan 8.360 nan 0.000 0.492 159 T N 0.120 114.719 114.554 0.074 0.000 3.085 159 T HA 0.090 4.439 4.350 -0.001 0.000 0.241 159 T C 0.441 175.205 174.700 0.107 0.000 0.988 159 T CA -0.481 61.661 62.100 0.069 0.000 1.117 159 T CB -0.097 68.806 68.868 0.057 0.000 0.978 159 T HN 0.132 nan 8.240 nan 0.000 0.454 160 F N 5.261 125.210 119.950 -0.002 0.000 2.629 160 F HA 0.186 4.713 4.527 -0.001 0.000 0.369 160 F C 0.563 176.370 175.800 0.012 0.000 1.125 160 F CA -0.345 57.662 58.000 0.012 0.000 1.330 160 F CB 0.427 39.445 39.000 0.030 0.000 1.071 160 F HN 0.063 nan 8.300 nan 0.000 0.595 161 R N 6.102 126.324 120.500 -0.464 0.000 2.564 161 R HA 0.649 4.989 4.340 -0.001 0.000 0.284 161 R C -2.374 173.589 176.300 -0.561 0.000 1.031 161 R CA -1.210 54.705 56.100 -0.309 0.000 0.904 161 R CB 1.391 31.613 30.300 -0.130 0.000 1.199 161 R HN 0.659 nan 8.270 nan 0.000 0.443 162 L N 2.846 123.898 121.223 -0.285 0.000 2.305 162 L HA 0.385 4.724 4.340 -0.001 0.000 0.284 162 L C -0.164 176.688 176.870 -0.030 0.000 1.013 162 L CA 0.127 54.881 54.840 -0.142 0.000 0.819 162 L CB 1.585 43.690 42.059 0.077 0.000 1.227 162 L HN 0.801 nan 8.230 nan 0.000 0.417 163 D N 3.522 123.896 120.400 -0.044 0.000 2.431 163 D HA 0.163 4.802 4.640 -0.001 0.000 0.227 163 D C 0.270 176.571 176.300 0.001 0.000 1.030 163 D CA 0.373 54.362 54.000 -0.018 0.000 0.897 163 D CB 0.922 41.701 40.800 -0.035 0.000 1.058 163 D HN 0.444 nan 8.370 nan 0.000 0.500 164 R N 0.318 120.820 120.500 0.003 0.000 2.888 164 R HA 0.391 4.731 4.340 -0.001 0.000 0.264 164 R C 0.002 176.318 176.300 0.027 0.000 1.045 164 R CA -0.528 55.580 56.100 0.014 0.000 0.962 164 R CB 1.928 32.233 30.300 0.009 0.000 1.210 164 R HN -0.044 nan 8.270 nan 0.000 0.479 165 T N -1.827 112.745 114.554 0.030 0.000 2.852 165 T HA 0.312 4.661 4.350 -0.001 0.000 0.281 165 T C 0.069 174.792 174.700 0.038 0.000 0.993 165 T CA -0.941 61.181 62.100 0.036 0.000 0.933 165 T CB 0.842 69.730 68.868 0.032 0.000 1.187 165 T HN 0.232 nan 8.240 nan 0.000 0.559 166 E N 2.143 122.369 120.200 0.043 0.000 2.331 166 E HA 0.221 4.571 4.350 -0.001 0.000 0.272 166 E C -1.538 175.088 176.600 0.043 0.000 1.036 166 E CA -2.143 54.286 56.400 0.048 0.000 0.864 166 E CB 1.331 31.065 29.700 0.057 0.000 1.035 166 E HN 0.525 nan 8.360 nan 0.000 0.408 167 P HA -0.008 nan 4.420 nan 0.000 0.261 167 P C 0.959 178.284 177.300 0.041 0.000 1.268 167 P CA 0.507 63.636 63.100 0.048 0.000 0.833 167 P CB 0.217 31.946 31.700 0.049 0.000 1.231 168 T N -1.183 113.392 114.554 0.035 0.000 3.051 168 T HA -0.101 4.249 4.350 -0.001 0.000 0.269 168 T C 1.695 176.412 174.700 0.029 0.000 1.127 168 T CA 0.690 62.808 62.100 0.030 0.000 1.107 168 T CB -1.258 67.624 68.868 0.024 0.000 0.898 168 T HN 0.078 nan 8.240 nan 0.000 0.517 169 L N -0.385 120.856 121.223 0.030 0.000 2.549 169 L HA 0.297 4.637 4.340 -0.001 0.000 0.229 169 L C 1.381 178.270 176.870 0.032 0.000 1.158 169 L CA 1.078 55.932 54.840 0.023 0.000 0.842 169 L CB -0.988 41.086 42.059 0.025 0.000 0.952 169 L HN 0.076 nan 8.230 nan 0.000 0.452 170 N N 0.025 118.752 118.700 0.045 0.000 2.268 170 N HA 0.005 4.745 4.740 -0.001 0.000 0.204 170 N C 1.404 176.957 175.510 0.070 0.000 1.124 170 N CA 0.924 54.009 53.050 0.058 0.000 0.838 170 N CB 0.121 38.643 38.487 0.058 0.000 0.994 170 N HN 0.652 nan 8.380 nan 0.000 0.489 171 T N -1.670 112.922 114.554 0.063 0.000 2.915 171 T HA 0.021 4.371 4.350 -0.001 0.000 0.269 171 T C 1.260 176.045 174.700 0.142 0.000 1.071 171 T CA 0.835 62.992 62.100 0.095 0.000 1.132 171 T CB -0.150 68.759 68.868 0.069 0.000 0.878 171 T HN 0.207 nan 8.240 nan 0.000 0.479 172 A N 0.703 123.564 122.820 0.067 0.000 2.822 172 A HA -0.128 4.192 4.320 -0.001 0.000 0.287 172 A C 0.343 177.834 177.584 -0.155 0.000 1.479 172 A CA 0.607 52.661 52.037 0.029 0.000 0.779 172 A CB -2.777 16.296 19.000 0.121 0.000 1.022 172 A HN 0.740 nan 8.150 nan 0.000 0.532 173 I N 0.392 120.840 120.570 -0.203 0.000 2.556 173 I HA 0.181 4.350 4.170 -0.001 0.000 0.284 173 I C -1.699 174.131 176.117 -0.478 0.000 1.114 173 I CA -1.789 59.243 61.300 -0.447 0.000 1.418 173 I CB 0.510 38.401 38.000 -0.182 0.000 1.394 173 I HN 0.105 nan 8.210 nan 0.000 0.552 174 P HA -0.027 nan 4.420 nan 0.000 0.260 174 P C 0.821 177.960 177.300 -0.269 0.000 1.172 174 P CA 0.862 63.717 63.100 -0.409 0.000 0.760 174 P CB 0.443 31.925 31.700 -0.363 0.000 0.773 175 G N 2.416 111.072 108.800 -0.241 0.000 2.212 175 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.266 175 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.266 175 G C 0.284 175.085 174.900 -0.165 0.000 0.978 175 G CA 0.147 45.130 45.100 -0.194 0.000 0.632 175 G HN 0.644 nan 8.290 nan 0.000 0.537 176 D N 1.324 121.625 120.400 -0.165 0.000 2.417 176 D HA 0.340 4.980 4.640 -0.001 0.000 0.250 176 D C -0.135 176.092 176.300 -0.122 0.000 1.166 176 D CA -1.440 52.484 54.000 -0.127 0.000 0.881 176 D CB 1.259 41.989 40.800 -0.117 0.000 1.164 176 D HN 0.208 nan 8.370 nan 0.000 0.467 177 P HA -0.003 nan 4.420 nan 0.000 0.236 177 P C 0.106 177.345 177.300 -0.102 0.000 1.177 177 P CA 0.140 63.178 63.100 -0.104 0.000 0.773 177 P CB 0.333 31.982 31.700 -0.086 0.000 0.878 178 R N 1.758 122.205 120.500 -0.088 0.000 2.570 178 R HA 0.014 4.354 4.340 -0.001 0.000 0.277 178 R C 0.249 176.487 176.300 -0.103 0.000 1.039 178 R CA 0.254 56.304 56.100 -0.084 0.000 1.065 178 R CB -0.391 29.874 30.300 -0.059 0.000 0.964 178 R HN 0.128 nan 8.270 nan 0.000 0.428 179 D N 0.408 120.726 120.400 -0.137 0.000 2.746 179 D HA -0.150 4.490 4.640 -0.001 0.000 0.236 179 D C -0.226 175.965 176.300 -0.180 0.000 1.129 179 D CA 1.718 55.617 54.000 -0.169 0.000 0.691 179 D CB -1.046 39.701 40.800 -0.088 0.000 1.077 179 D HN 0.739 nan 8.370 nan 0.000 0.432 180 T N -3.767 110.659 114.554 -0.214 0.000 2.930 180 T HA 0.748 5.097 4.350 -0.001 0.000 0.290 180 T C 0.037 174.605 174.700 -0.220 0.000 1.052 180 T CA -0.447 61.541 62.100 -0.187 0.000 1.017 180 T CB 3.548 72.326 68.868 -0.149 0.000 1.137 180 T HN 0.039 nan 8.240 nan 0.000 0.511 181 T N 0.005 114.450 114.554 -0.181 0.000 2.671 181 T HA 0.722 5.072 4.350 -0.001 0.000 0.300 181 T C -0.893 173.738 174.700 -0.115 0.000 1.238 181 T CA -0.229 61.808 62.100 -0.105 0.000 1.020 181 T CB 1.384 70.258 68.868 0.011 0.000 1.503 181 T HN 1.218 nan 8.240 nan 0.000 0.497 182 T N 0.165 114.697 114.554 -0.037 0.000 2.945 182 T HA 0.587 4.936 4.350 -0.001 0.000 0.286 182 T C -2.136 172.573 174.700 0.015 0.000 1.025 182 T CA -1.757 60.351 62.100 0.012 0.000 1.039 182 T CB 1.339 70.232 68.868 0.042 0.000 1.068 182 T HN 0.267 nan 8.240 nan 0.000 0.497 183 P HA -0.067 nan 4.420 nan 0.000 0.215 183 P C 1.652 179.022 177.300 0.116 0.000 1.157 183 P CA 0.893 64.077 63.100 0.140 0.000 0.868 183 P CB 0.073 31.842 31.700 0.115 0.000 0.788 184 R N -0.082 120.467 120.500 0.081 0.000 2.083 184 R HA -0.127 4.213 4.340 -0.001 0.000 0.237 184 R C 2.110 178.445 176.300 0.059 0.000 1.137 184 R CA 1.864 58.001 56.100 0.060 0.000 0.951 184 R CB -0.925 29.401 30.300 0.044 0.000 0.851 184 R HN 0.063 nan 8.270 nan 0.000 0.434 185 A N 0.568 123.426 122.820 0.063 0.000 1.898 185 A HA -0.184 4.136 4.320 -0.001 0.000 0.216 185 A C 2.083 179.719 177.584 0.087 0.000 1.181 185 A CA 1.532 53.607 52.037 0.064 0.000 0.620 185 A CB -0.453 18.589 19.000 0.070 0.000 0.819 185 A HN 0.445 nan 8.150 nan 0.000 0.442 186 M N 0.013 119.691 119.600 0.130 0.000 2.229 186 M HA 0.056 4.536 4.480 -0.001 0.000 0.264 186 M C 2.087 178.455 176.300 0.113 0.000 1.063 186 M CA 1.476 56.877 55.300 0.168 0.000 1.114 186 M CB -0.507 32.270 32.600 0.295 0.000 1.387 186 M HN 0.373 nan 8.290 nan 0.000 0.420 187 A N -0.546 122.329 122.820 0.091 0.000 1.873 187 A HA -0.202 4.118 4.320 -0.001 0.000 0.215 187 A C 2.075 179.671 177.584 0.019 0.000 1.186 187 A CA 1.729 53.792 52.037 0.044 0.000 0.616 187 A CB -0.756 18.266 19.000 0.036 0.000 0.823 187 A HN 0.660 nan 8.150 nan 0.000 0.442 188 Q N -0.967 118.847 119.800 0.022 0.000 2.124 188 Q HA -0.138 4.201 4.340 -0.001 0.000 0.202 188 Q C 2.163 178.161 176.000 -0.004 0.000 0.977 188 Q CA 1.917 57.722 55.803 0.004 0.000 0.850 188 Q CB -0.376 28.366 28.738 0.007 0.000 0.901 188 Q HN 0.660 nan 8.270 nan 0.000 0.429 189 T N 1.269 115.828 114.554 0.008 0.000 2.737 189 T HA -0.115 4.235 4.350 -0.001 0.000 0.265 189 T C 1.723 176.426 174.700 0.003 0.000 1.038 189 T CA 0.800 62.896 62.100 -0.006 0.000 1.144 189 T CB -0.210 68.656 68.868 -0.003 0.000 0.866 189 T HN 0.106 nan 8.240 nan 0.000 0.434 190 L N 1.422 122.656 121.223 0.019 0.000 2.083 190 L HA 0.028 4.368 4.340 -0.001 0.000 0.209 190 L C 2.483 179.340 176.870 -0.021 0.000 1.083 190 L CA 1.648 56.495 54.840 0.012 0.000 0.752 190 L CB -0.515 41.553 42.059 0.015 0.000 0.899 190 L HN 0.075 nan 8.230 nan 0.000 0.433 191 R N -1.155 119.323 120.500 -0.037 0.000 2.073 191 R HA -0.170 4.169 4.340 -0.001 0.000 0.234 191 R C 2.210 178.477 176.300 -0.055 0.000 1.134 191 R CA 1.565 57.627 56.100 -0.063 0.000 0.952 191 R CB -0.216 30.049 30.300 -0.060 0.000 0.850 191 R HN 0.472 nan 8.270 nan 0.000 0.433 192 Q N 0.435 120.213 119.800 -0.036 0.000 2.135 192 Q HA -0.169 4.171 4.340 -0.001 0.000 0.204 192 Q C 2.231 178.215 176.000 -0.027 0.000 0.981 192 Q CA 1.384 57.167 55.803 -0.032 0.000 0.856 192 Q CB -0.126 28.595 28.738 -0.029 0.000 0.902 192 Q HN 0.439 nan 8.270 nan 0.000 0.425 193 L N -0.090 121.131 121.223 -0.003 0.000 2.179 193 L HA -0.100 4.240 4.340 -0.001 0.000 0.208 193 L C 2.336 179.212 176.870 0.010 0.000 1.096 193 L CA 1.584 56.444 54.840 0.032 0.000 0.779 193 L CB -0.261 41.842 42.059 0.074 0.000 0.922 193 L HN 0.326 nan 8.230 nan 0.000 0.443 194 T N -4.592 109.954 114.554 -0.014 0.000 2.999 194 T HA 0.174 4.524 4.350 -0.001 0.000 0.247 194 T C 1.570 176.255 174.700 -0.026 0.000 1.012 194 T CA -0.029 62.073 62.100 0.003 0.000 1.048 194 T CB 0.078 68.957 68.868 0.019 0.000 1.020 194 T HN 0.116 nan 8.240 nan 0.000 0.478 195 L N 0.467 121.640 121.223 -0.084 0.000 2.577 195 L HA 0.491 4.831 4.340 -0.001 0.000 0.225 195 L C 1.919 178.662 176.870 -0.213 0.000 1.053 195 L CA 0.108 54.885 54.840 -0.106 0.000 0.866 195 L CB -0.303 41.690 42.059 -0.109 0.000 1.132 195 L HN 0.401 nan 8.230 nan 0.000 0.486 196 G N -1.305 107.371 108.800 -0.206 0.000 2.531 196 G HA2 0.152 4.112 3.960 -0.001 0.000 0.253 196 G HA3 0.152 4.112 3.960 -0.001 0.000 0.253 196 G C -0.092 174.511 174.900 -0.495 0.000 1.439 196 G CA -0.279 44.666 45.100 -0.258 0.000 1.056 196 G HN 0.248 nan 8.290 nan 0.000 0.555 197 H N -0.318 118.761 119.070 0.015 0.000 2.651 197 H HA 0.332 4.888 4.556 -0.001 0.000 0.241 197 H C 1.616 176.959 175.328 0.024 0.000 1.225 197 H CA 0.192 56.252 56.048 0.020 0.000 0.942 197 H CB 0.576 30.347 29.762 0.014 0.000 1.996 197 H HN 0.461 nan 8.280 nan 0.000 0.600 198 A N 0.723 123.588 122.820 0.074 0.000 2.019 198 A HA 0.003 4.322 4.320 -0.001 0.000 0.219 198 A C 1.124 178.779 177.584 0.120 0.000 1.164 198 A CA 0.812 52.891 52.037 0.069 0.000 0.644 198 A CB 0.001 19.017 19.000 0.026 0.000 0.805 198 A HN 0.244 nan 8.150 nan 0.000 0.449 199 L N -1.601 119.690 121.223 0.115 0.000 2.334 199 L HA 0.572 4.911 4.340 -0.001 0.000 0.270 199 L C 1.087 178.019 176.870 0.103 0.000 1.018 199 L CA -0.863 54.045 54.840 0.113 0.000 0.811 199 L CB 1.328 43.441 42.059 0.089 0.000 1.271 199 L HN 0.258 nan 8.230 nan 0.000 0.443 200 G N -0.057 108.792 108.800 0.082 0.000 2.684 200 G HA2 0.064 4.024 3.960 -0.001 0.000 0.255 200 G HA3 0.064 4.024 3.960 -0.001 0.000 0.255 200 G C 0.602 175.542 174.900 0.067 0.000 1.219 200 G CA -0.295 44.849 45.100 0.073 0.000 0.901 200 G HN 0.728 nan 8.290 nan 0.000 0.548 201 E N 0.015 120.254 120.200 0.065 0.000 2.031 201 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 201 E C 2.764 179.370 176.600 0.010 0.000 0.994 201 E CA 1.701 58.137 56.400 0.060 0.000 0.800 201 E CB -0.851 28.878 29.700 0.049 0.000 0.752 201 E HN 0.461 nan 8.360 nan 0.000 0.447 202 T N 1.832 116.380 114.554 -0.010 0.000 2.788 202 T HA -0.151 4.198 4.350 -0.001 0.000 0.268 202 T C 1.892 176.546 174.700 -0.077 0.000 1.044 202 T CA 1.429 63.502 62.100 -0.045 0.000 1.139 202 T CB -0.087 68.756 68.868 -0.042 0.000 0.867 202 T HN 0.073 nan 8.240 nan 0.000 0.454 203 Q N 0.836 120.604 119.800 -0.054 0.000 2.083 203 Q HA -0.020 4.319 4.340 -0.001 0.000 0.198 203 Q C 2.415 178.370 176.000 -0.074 0.000 0.969 203 Q CA 1.098 56.858 55.803 -0.072 0.000 0.838 203 Q CB -0.282 28.444 28.738 -0.021 0.000 0.900 203 Q HN 0.630 nan 8.270 nan 0.000 0.436 204 R N 0.175 120.656 120.500 -0.031 0.000 2.073 204 R HA -0.028 4.311 4.340 -0.001 0.000 0.234 204 R C 2.126 178.396 176.300 -0.050 0.000 1.134 204 R CA 1.488 57.574 56.100 -0.024 0.000 0.952 204 R CB -0.737 29.552 30.300 -0.018 0.000 0.850 204 R HN 0.164 nan 8.270 nan 0.000 0.433 205 A N 1.124 123.904 122.820 -0.068 0.000 1.908 205 A HA -0.252 4.068 4.320 -0.001 0.000 0.218 205 A C 2.243 179.720 177.584 -0.179 0.000 1.181 205 A CA 1.698 53.678 52.037 -0.094 0.000 0.627 205 A CB -0.578 18.369 19.000 -0.087 0.000 0.818 205 A HN 0.507 nan 8.150 nan 0.000 0.445 206 Q N -0.561 119.073 119.800 -0.276 0.000 2.084 206 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 206 Q C 1.854 177.480 176.000 -0.624 0.000 0.978 206 Q CA 1.846 57.311 55.803 -0.563 0.000 0.844 206 Q CB -0.552 27.776 28.738 -0.683 0.000 0.898 206 Q HN 0.507 nan 8.270 nan 0.000 0.426 207 L N -0.582 120.464 121.223 -0.294 0.000 2.017 207 L HA -0.112 4.228 4.340 -0.001 0.000 0.208 207 L C 2.142 179.050 176.870 0.064 0.000 1.073 207 L CA 1.564 56.403 54.840 -0.002 0.000 0.745 207 L CB -0.796 41.314 42.059 0.085 0.000 0.894 207 L HN 0.170 nan 8.230 nan 0.000 0.432 208 V N -0.634 119.295 119.914 0.025 0.000 2.287 208 V HA -0.330 3.789 4.120 -0.001 0.000 0.248 208 V C 2.491 178.618 176.094 0.056 0.000 1.053 208 V CA 2.260 64.619 62.300 0.099 0.000 1.027 208 V CB -1.077 30.815 31.823 0.115 0.000 0.646 208 V HN 0.561 nan 8.190 nan 0.000 0.447 209 T N -1.212 113.304 114.554 -0.063 0.000 2.684 209 T HA -0.235 4.115 4.350 -0.001 0.000 0.267 209 T C 1.568 176.317 174.700 0.081 0.000 1.036 209 T CA 1.845 63.907 62.100 -0.065 0.000 1.148 209 T CB -0.336 68.416 68.868 -0.193 0.000 0.863 209 T HN 0.508 nan 8.240 nan 0.000 0.436 210 W N 1.317 122.635 121.300 0.029 0.000 2.354 210 W HA 0.081 4.741 4.660 -0.001 0.000 0.315 210 W C 2.183 178.722 176.519 0.033 0.000 1.206 210 W CA 0.259 57.622 57.345 0.030 0.000 1.290 210 W CB -1.429 28.050 29.460 0.031 0.000 1.152 210 W HN 0.282 nan 8.180 nan 0.000 0.489 211 L N 0.245 121.641 121.223 0.288 0.000 2.046 211 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 211 L C 2.414 179.376 176.870 0.154 0.000 1.077 211 L CA 1.479 56.435 54.840 0.192 0.000 0.747 211 L CB -0.892 41.274 42.059 0.179 0.000 0.896 211 L HN -0.077 nan 8.230 nan 0.000 0.432 212 K N -0.081 120.412 120.400 0.155 0.000 2.147 212 K HA -0.109 4.211 4.320 -0.001 0.000 0.205 212 K C 1.834 178.485 176.600 0.084 0.000 1.049 212 K CA 1.237 57.596 56.287 0.119 0.000 0.936 212 K CB -0.351 32.191 32.500 0.071 0.000 0.722 212 K HN 0.401 nan 8.250 nan 0.000 0.446 213 G N 1.074 109.930 108.800 0.093 0.000 3.088 213 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.212 213 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.212 213 G C 0.192 175.100 174.900 0.012 0.000 1.173 213 G CA -0.401 44.737 45.100 0.064 0.000 0.779 213 G HN 0.177 nan 8.290 nan 0.000 0.540 214 N N 0.956 119.664 118.700 0.015 0.000 2.353 214 N HA 0.001 4.741 4.740 -0.001 0.000 0.248 214 N C 1.670 177.116 175.510 -0.107 0.000 1.240 214 N CA 1.097 54.117 53.050 -0.051 0.000 0.862 214 N CB 1.016 39.498 38.487 -0.008 0.000 1.086 214 N HN 0.064 nan 8.380 nan 0.000 0.453 215 T N -1.993 112.428 114.554 -0.221 0.000 3.040 215 T HA 0.010 4.359 4.350 -0.001 0.000 0.250 215 T C 1.239 175.864 174.700 -0.125 0.000 1.058 215 T CA 0.753 62.721 62.100 -0.221 0.000 0.988 215 T CB -0.449 68.151 68.868 -0.446 0.000 0.993 215 T HN 0.558 nan 8.240 nan 0.000 0.519 216 T N -2.190 112.308 114.554 -0.092 0.000 3.069 216 T HA 0.386 4.736 4.350 -0.001 0.000 0.252 216 T C 1.752 176.437 174.700 -0.027 0.000 1.053 216 T CA 0.324 62.400 62.100 -0.041 0.000 0.964 216 T CB 0.044 68.901 68.868 -0.019 0.000 1.005 216 T HN 0.352 nan 8.240 nan 0.000 0.532 217 G N 0.245 109.029 108.800 -0.026 0.000 3.126 217 G HA2 0.486 4.445 3.960 -0.001 0.000 0.224 217 G HA3 0.486 4.445 3.960 -0.001 0.000 0.224 217 G C 1.427 176.318 174.900 -0.015 0.000 1.142 217 G CA 0.254 45.343 45.100 -0.017 0.000 0.759 217 G HN 0.565 nan 8.290 nan 0.000 0.550 218 A N 0.879 123.690 122.820 -0.016 0.000 1.972 218 A HA 0.305 4.625 4.320 -0.001 0.000 0.219 218 A C 2.451 180.023 177.584 -0.020 0.000 1.169 218 A CA 1.944 53.972 52.037 -0.014 0.000 0.635 218 A CB -0.212 18.781 19.000 -0.011 0.000 0.810 218 A HN 0.674 nan 8.150 nan 0.000 0.446 219 A N -1.355 121.451 122.820 -0.023 0.000 2.275 219 A HA 0.459 4.779 4.320 -0.001 0.000 0.212 219 A C 1.594 179.155 177.584 -0.037 0.000 1.201 219 A CA 0.859 52.879 52.037 -0.029 0.000 0.843 219 A CB -0.079 18.905 19.000 -0.025 0.000 0.873 219 A HN 0.396 nan 8.150 nan 0.000 0.492 220 S N -0.759 114.919 115.700 -0.036 0.000 4.213 220 S HA 0.348 4.818 4.470 -0.001 0.000 0.205 220 S C 1.466 176.038 174.600 -0.047 0.000 1.008 220 S CA -0.091 58.082 58.200 -0.045 0.000 1.742 220 S CB -0.394 62.781 63.200 -0.042 0.000 0.754 220 S HN 0.287 nan 8.310 nan 0.000 0.715 221 I N 1.737 122.281 120.570 -0.044 0.000 2.151 221 I HA -0.234 3.936 4.170 -0.001 0.000 0.243 221 I C 2.670 178.775 176.117 -0.021 0.000 1.080 221 I CA 1.431 62.711 61.300 -0.034 0.000 1.339 221 I CB -0.325 37.661 38.000 -0.025 0.000 1.039 221 I HN 0.341 nan 8.210 nan 0.000 0.409 222 R N 0.460 120.955 120.500 -0.008 0.000 2.152 222 R HA -0.113 4.226 4.340 -0.001 0.000 0.232 222 R C 2.301 178.585 176.300 -0.027 0.000 1.117 222 R CA 1.241 57.343 56.100 0.003 0.000 0.981 222 R CB -0.339 29.973 30.300 0.021 0.000 0.870 222 R HN 0.391 nan 8.270 nan 0.000 0.451 223 A N 0.233 123.031 122.820 -0.038 0.000 2.121 223 A HA -0.039 4.280 4.320 -0.001 0.000 0.218 223 A C 2.008 179.548 177.584 -0.073 0.000 1.154 223 A CA 1.525 53.532 52.037 -0.051 0.000 0.679 223 A CB -0.303 18.669 19.000 -0.048 0.000 0.795 223 A HN 0.433 nan 8.150 nan 0.000 0.458 224 G N -1.212 107.541 108.800 -0.079 0.000 3.088 224 G HA2 0.406 4.365 3.960 -0.001 0.000 0.217 224 G HA3 0.406 4.365 3.960 -0.001 0.000 0.217 224 G C 0.408 175.218 174.900 -0.151 0.000 1.159 224 G CA -0.238 44.801 45.100 -0.102 0.000 0.760 224 G HN 0.354 nan 8.290 nan 0.000 0.550 225 L N 0.665 121.790 121.223 -0.164 0.000 2.360 225 L HA 0.385 4.725 4.340 -0.001 0.000 0.271 225 L C -2.116 174.487 176.870 -0.445 0.000 1.057 225 L CA -2.133 52.519 54.840 -0.313 0.000 0.803 225 L CB 1.535 43.518 42.059 -0.126 0.000 1.207 225 L HN -0.154 nan 8.230 nan 0.000 0.445 226 P HA -0.034 nan 4.420 nan 0.000 0.265 226 P C 0.623 177.660 177.300 -0.438 0.000 1.187 226 P CA 0.025 62.685 63.100 -0.733 0.000 0.766 226 P CB 0.496 31.446 31.700 -1.250 0.000 0.820 227 T N -2.339 112.090 114.554 -0.209 0.000 3.035 227 T HA -0.100 4.250 4.350 -0.001 0.000 0.268 227 T C 1.449 176.164 174.700 0.026 0.000 1.109 227 T CA 1.069 63.127 62.100 -0.070 0.000 1.119 227 T CB -0.738 68.101 68.868 -0.048 0.000 0.900 227 T HN 0.401 nan 8.240 nan 0.000 0.503 228 S N -1.087 114.654 115.700 0.068 0.000 2.562 228 S HA 0.109 4.579 4.470 -0.001 0.000 0.221 228 S C 0.024 174.845 174.600 0.368 0.000 0.975 228 S CA -0.837 57.477 58.200 0.190 0.000 0.918 228 S CB -0.602 62.721 63.200 0.205 0.000 0.772 228 S HN 0.529 nan 8.310 nan 0.000 0.531 229 W N 2.617 123.946 121.300 0.047 0.000 2.315 229 W HA 0.528 5.188 4.660 -0.001 0.000 0.316 229 W C 0.235 176.814 176.519 0.101 0.000 1.211 229 W CA -1.422 55.971 57.345 0.080 0.000 1.201 229 W CB 0.002 29.502 29.460 0.068 0.000 1.184 229 W HN -0.112 nan 8.180 nan 0.000 0.544 230 T N 2.579 117.341 114.554 0.347 0.000 2.882 230 T HA 0.730 5.079 4.350 -0.001 0.000 0.287 230 T C -0.286 174.681 174.700 0.445 0.000 0.992 230 T CA -0.215 62.061 62.100 0.294 0.000 1.076 230 T CB 1.170 70.125 68.868 0.145 0.000 0.961 230 T HN 0.472 nan 8.240 nan 0.000 0.490 231 A N 1.634 124.665 122.820 0.352 0.000 2.549 231 A HA 0.823 5.143 4.320 -0.001 0.000 0.297 231 A C -0.199 177.559 177.584 0.290 0.000 1.061 231 A CA -0.777 51.462 52.037 0.336 0.000 0.690 231 A CB 1.654 20.779 19.000 0.210 0.000 1.287 231 A HN 1.000 nan 8.150 nan 0.000 0.402 232 G N 0.892 109.869 108.800 0.294 0.000 2.416 232 G HA2 0.671 4.631 3.960 -0.001 0.000 0.329 232 G HA3 0.671 4.631 3.960 -0.001 0.000 0.329 232 G C -1.160 173.809 174.900 0.114 0.000 1.173 232 G CA -0.045 45.180 45.100 0.207 0.000 0.929 232 G HN 0.984 nan 8.290 nan 0.000 0.475 233 D N -0.142 120.309 120.400 0.086 0.000 2.599 233 D HA 0.528 5.167 4.640 -0.001 0.000 0.252 233 D C -1.418 174.907 176.300 0.041 0.000 1.232 233 D CA -0.853 53.175 54.000 0.046 0.000 0.819 233 D CB 2.593 43.408 40.800 0.025 0.000 1.401 233 D HN 0.310 nan 8.370 nan 0.000 0.429 234 K N 0.635 121.048 120.400 0.023 0.000 2.541 234 K HA 0.397 4.716 4.320 -0.001 0.000 0.250 234 K C -0.721 175.877 176.600 -0.004 0.000 0.950 234 K CA -0.341 55.960 56.287 0.023 0.000 0.805 234 K CB 1.516 34.044 32.500 0.046 0.000 1.166 234 K HN 0.585 nan 8.250 nan 0.000 0.430 235 T N 0.020 114.571 114.554 -0.004 0.000 2.816 235 T HA 0.804 5.154 4.350 -0.001 0.000 0.282 235 T C 0.430 175.134 174.700 0.007 0.000 0.993 235 T CA -0.510 61.581 62.100 -0.015 0.000 0.994 235 T CB 1.469 70.330 68.868 -0.012 0.000 1.025 235 T HN 0.586 nan 8.240 nan 0.000 0.529 236 G N -0.223 108.581 108.800 0.007 0.000 2.690 236 G HA2 0.621 4.580 3.960 -0.001 0.000 0.293 236 G HA3 0.621 4.580 3.960 -0.001 0.000 0.293 236 G C -1.120 173.809 174.900 0.049 0.000 1.399 236 G CA -0.737 44.390 45.100 0.044 0.000 0.890 236 G HN 1.286 nan 8.290 nan 0.000 0.485 237 S N -0.971 114.761 115.700 0.054 0.000 2.537 237 S HA 0.945 5.414 4.470 -0.001 0.000 0.270 237 S C -0.243 174.391 174.600 0.057 0.000 1.142 237 S CA -0.156 58.076 58.200 0.052 0.000 0.870 237 S CB 1.909 65.118 63.200 0.016 0.000 1.112 237 S HN 2.190 nan 8.310 nan 0.000 0.466 241 Y N 0.660 120.955 120.300 -0.008 0.000 4.079 241 Y HA -0.117 4.433 4.550 -0.000 0.000 0.223 241 Y C 1.313 177.198 175.900 -0.026 0.000 1.155 241 Y CA 1.395 59.480 58.100 -0.024 0.000 1.805 241 Y CB -1.685 36.751 38.460 -0.040 0.000 1.571 241 Y HN 0.843 nan 8.280 nan 0.000 0.654 242 G N -0.176 108.656 108.800 0.053 0.000 2.258 242 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.274 242 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.274 242 G C 0.201 175.164 174.900 0.105 0.000 1.021 242 G CA 0.494 45.637 45.100 0.071 0.000 0.798 242 G HN 0.547 nan 8.290 nan 0.000 0.507 243 T N 1.296 115.917 114.554 0.111 0.000 2.853 243 T HA 0.482 4.832 4.350 -0.001 0.000 0.298 243 T C 0.427 175.222 174.700 0.158 0.000 0.978 243 T CA 1.066 63.246 62.100 0.134 0.000 1.152 243 T CB 0.953 69.908 68.868 0.144 0.000 0.914 243 T HN 0.350 nan 8.240 nan 0.000 0.539 244 T N 5.264 119.949 114.554 0.217 0.000 3.050 244 T HA 0.452 4.801 4.350 -0.001 0.000 0.310 244 T C -0.576 174.210 174.700 0.142 0.000 0.978 244 T CA -0.970 61.238 62.100 0.180 0.000 1.013 244 T CB 0.823 69.825 68.868 0.222 0.000 1.000 244 T HN 0.426 nan 8.240 nan 0.000 0.447 245 N N 1.892 120.615 118.700 0.038 0.000 2.405 245 N HA 0.770 5.510 4.740 -0.001 0.000 0.285 245 N C -1.541 173.872 175.510 -0.161 0.000 1.262 245 N CA -0.658 52.325 53.050 -0.112 0.000 0.773 245 N CB 2.385 40.799 38.487 -0.122 0.000 1.490 245 N HN 0.621 nan 8.380 nan 0.000 0.486 246 D N 0.115 120.342 120.400 -0.289 0.000 2.769 246 D HA 0.462 5.102 4.640 -0.001 0.000 0.219 246 D C -1.311 174.841 176.300 -0.248 0.000 1.245 246 D CA -0.481 53.403 54.000 -0.193 0.000 0.801 246 D CB 1.456 42.188 40.800 -0.113 0.000 1.598 246 D HN 0.488 nan 8.370 nan 0.000 0.485 247 I N -0.390 120.091 120.570 -0.149 0.000 2.582 247 I HA 0.989 5.159 4.170 -0.001 0.000 0.292 247 I C -1.304 174.788 176.117 -0.042 0.000 1.066 247 I CA -0.845 60.396 61.300 -0.099 0.000 1.053 247 I CB 2.064 40.030 38.000 -0.056 0.000 1.241 247 I HN 0.433 nan 8.210 nan 0.000 0.421 248 A N 4.824 127.622 122.820 -0.038 0.000 2.549 248 A HA 0.729 5.048 4.320 -0.001 0.000 0.297 248 A C -1.598 175.943 177.584 -0.072 0.000 1.061 248 A CA -0.692 51.329 52.037 -0.026 0.000 0.690 248 A CB 2.068 21.062 19.000 -0.010 0.000 1.287 248 A HN 0.843 nan 8.150 nan 0.000 0.402 249 V N 3.271 123.120 119.914 -0.109 0.000 2.435 249 V HA 0.764 4.884 4.120 -0.001 0.000 0.290 249 V C -0.921 174.926 176.094 -0.412 0.000 1.030 249 V CA -0.511 61.601 62.300 -0.314 0.000 0.881 249 V CB 0.870 32.467 31.823 -0.376 0.000 0.983 249 V HN 0.672 nan 8.190 nan 0.000 0.445 250 I N 6.530 126.772 120.570 -0.546 0.000 2.582 250 I HA 0.448 4.617 4.170 -0.001 0.000 0.292 250 I C -0.986 174.827 176.117 -0.506 0.000 1.066 250 I CA -0.441 60.687 61.300 -0.287 0.000 1.053 250 I CB 2.258 40.208 38.000 -0.084 0.000 1.241 250 I HN 0.548 nan 8.210 nan 0.000 0.421 251 W N 6.815 128.041 121.300 -0.123 0.000 2.322 251 W HA 0.347 5.006 4.660 -0.000 0.000 0.321 251 W C -2.615 173.659 176.519 -0.407 0.000 0.991 251 W CA -1.569 55.650 57.345 -0.211 0.000 1.448 251 W CB 1.282 30.674 29.460 -0.114 0.000 1.239 251 W HN 0.132 nan 8.180 nan 0.000 0.399 255 G N 3.339 112.129 108.800 -0.017 0.000 2.179 255 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.257 255 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.257 255 G C -0.274 174.606 174.900 -0.032 0.000 1.010 255 G CA 1.059 46.153 45.100 -0.011 0.000 0.736 255 G HN 0.851 nan 8.290 nan 0.000 0.513 256 R N -1.761 118.693 120.500 -0.076 0.000 2.733 256 R HA 0.790 5.130 4.340 -0.001 0.000 0.272 256 R C 0.196 176.432 176.300 -0.106 0.000 1.029 256 R CA -0.367 55.684 56.100 -0.082 0.000 0.888 256 R CB 0.306 30.551 30.300 -0.092 0.000 1.251 256 R HN 1.176 nan 8.270 nan 0.000 0.464 257 A N 1.869 124.634 122.820 -0.092 0.000 2.466 257 A HA 0.402 4.722 4.320 -0.001 0.000 0.238 257 A C -2.016 175.466 177.584 -0.171 0.000 1.074 257 A CA -1.083 50.899 52.037 -0.092 0.000 0.774 257 A CB -0.418 18.538 19.000 -0.073 0.000 1.015 257 A HN 0.612 nan 8.150 nan 0.000 0.498 258 P HA 0.371 nan 4.420 nan 0.000 0.272 258 P C -0.794 176.311 177.300 -0.325 0.000 1.240 258 P CA 0.109 62.975 63.100 -0.390 0.000 0.791 258 P CB 0.450 31.782 31.700 -0.613 0.000 0.978 259 L N -0.392 120.605 121.223 -0.377 0.000 2.333 259 L HA 0.654 4.994 4.340 -0.001 0.000 0.263 259 L C -0.387 176.330 176.870 -0.256 0.000 1.014 259 L CA -1.287 53.403 54.840 -0.250 0.000 0.820 259 L CB 2.127 44.074 42.059 -0.188 0.000 1.352 259 L HN 0.029 nan 8.230 nan 0.000 0.421 260 V N 2.278 122.095 119.914 -0.161 0.000 2.588 260 V HA 0.557 4.677 4.120 -0.001 0.000 0.304 260 V C -0.978 175.077 176.094 -0.066 0.000 1.042 260 V CA -0.516 61.707 62.300 -0.127 0.000 0.877 260 V CB 2.322 34.082 31.823 -0.104 0.000 0.996 260 V HN 0.458 nan 8.190 nan 0.000 0.425 261 L N 6.545 127.738 121.223 -0.051 0.000 2.436 261 L HA 0.868 5.207 4.340 -0.001 0.000 0.268 261 L C -0.721 176.128 176.870 -0.034 0.000 0.974 261 L CA -0.389 54.436 54.840 -0.025 0.000 0.826 261 L CB 2.136 44.189 42.059 -0.010 0.000 1.291 261 L HN 0.576 nan 8.230 nan 0.000 0.406 262 V N 1.290 121.191 119.914 -0.022 0.000 2.604 262 V HA 0.947 5.067 4.120 -0.001 0.000 0.305 262 V C -0.428 175.615 176.094 -0.085 0.000 1.043 262 V CA 0.039 62.301 62.300 -0.064 0.000 0.888 262 V CB 1.603 33.448 31.823 0.037 0.000 0.995 262 V HN 0.920 nan 8.190 nan 0.000 0.429 263 T N 1.845 116.271 114.554 -0.213 0.000 2.906 263 T HA 0.708 5.057 4.350 -0.001 0.000 0.302 263 T C -1.191 173.320 174.700 -0.316 0.000 1.002 263 T CA -0.350 61.646 62.100 -0.173 0.000 0.988 263 T CB 0.642 69.440 68.868 -0.117 0.000 0.972 263 T HN 0.656 nan 8.240 nan 0.000 0.447 264 Y N 2.411 122.582 120.300 -0.214 0.000 2.429 264 Y HA 0.768 5.318 4.550 -0.000 0.000 0.342 264 Y C -0.602 175.228 175.900 -0.118 0.000 1.004 264 Y CA -1.523 56.414 58.100 -0.270 0.000 1.075 264 Y CB 2.025 40.092 38.460 -0.656 0.000 1.214 264 Y HN 0.803 nan 8.280 nan 0.000 0.455 265 F N 1.523 121.525 119.950 0.088 0.000 2.588 265 F HA 0.637 5.164 4.527 -0.001 0.000 0.314 265 F C -0.882 175.065 175.800 0.244 0.000 1.134 265 F CA -0.397 57.703 58.000 0.168 0.000 0.961 265 F CB 2.006 41.056 39.000 0.085 0.000 1.239 265 F HN 0.447 nan 8.300 nan 0.000 0.448 266 T N 4.331 118.607 114.554 -0.463 0.000 2.843 266 T HA 0.578 4.928 4.350 -0.001 0.000 0.302 266 T C -1.564 172.822 174.700 -0.524 0.000 1.232 266 T CA -0.354 61.546 62.100 -0.333 0.000 1.009 266 T CB 1.868 70.731 68.868 -0.008 0.000 1.254 266 T HN 0.755 nan 8.240 nan 0.000 0.504 267 Q N 1.183 120.843 119.800 -0.234 0.000 2.528 267 Q HA 0.413 4.753 4.340 -0.001 0.000 0.289 267 Q C -1.927 174.102 176.000 0.048 0.000 1.091 267 Q CA -2.160 53.561 55.803 -0.137 0.000 0.797 267 Q CB 2.141 30.837 28.738 -0.070 0.000 1.466 267 Q HN 0.332 nan 8.270 nan 0.000 0.436 268 P HA -0.041 nan 4.420 nan 0.000 0.227 268 P C -0.442 176.999 177.300 0.236 0.000 1.161 268 P CA 0.953 64.122 63.100 0.114 0.000 0.788 268 P CB 0.534 32.267 31.700 0.054 0.000 0.822 269 Q N -0.599 119.288 119.800 0.145 0.000 2.309 269 Q HA 0.209 4.549 4.340 -0.001 0.000 0.264 269 Q C 0.886 176.685 176.000 -0.335 0.000 1.008 269 Q CA -0.423 55.375 55.803 -0.009 0.000 0.853 269 Q CB 1.762 30.482 28.738 -0.030 0.000 1.314 269 Q HN 0.041 nan 8.270 nan 0.000 0.448 270 Q N 1.694 121.057 119.800 -0.727 0.000 2.135 270 Q HA -0.127 4.212 4.340 -0.001 0.000 0.204 270 Q C 0.251 175.924 176.000 -0.544 0.000 0.981 270 Q CA 1.461 56.526 55.803 -1.230 0.000 0.856 270 Q CB 0.383 28.626 28.738 -0.824 0.000 0.902 270 Q HN 0.449 nan 8.270 nan 0.000 0.425 271 N N -0.008 118.518 118.700 -0.291 0.000 2.295 271 N HA 0.193 4.932 4.740 -0.001 0.000 0.221 271 N C -0.966 174.486 175.510 -0.096 0.000 1.129 271 N CA 0.370 53.325 53.050 -0.157 0.000 0.836 271 N CB 0.482 38.903 38.487 -0.109 0.000 1.040 271 N HN 0.210 nan 8.380 nan 0.000 0.494 272 A N 1.229 123.993 122.820 -0.094 0.000 2.520 272 A HA 0.057 4.377 4.320 -0.001 0.000 0.235 272 A C 0.754 178.340 177.584 0.003 0.000 1.065 272 A CA -0.265 51.758 52.037 -0.022 0.000 0.764 272 A CB 0.067 19.072 19.000 0.007 0.000 1.002 272 A HN 0.480 nan 8.150 nan 0.000 0.502 273 E N 1.904 122.119 120.200 0.025 0.000 2.390 273 E HA 0.336 4.686 4.350 -0.001 0.000 0.261 273 E C 0.130 176.771 176.600 0.068 0.000 1.076 273 E CA -0.189 56.231 56.400 0.034 0.000 0.905 273 E CB 0.519 30.237 29.700 0.030 0.000 0.984 273 E HN 0.421 nan 8.360 nan 0.000 0.427 274 S N 0.833 116.567 115.700 0.056 0.000 2.566 274 S HA 0.041 4.510 4.470 -0.001 0.000 0.280 274 S C -0.095 174.557 174.600 0.087 0.000 1.343 274 S CA -0.335 57.911 58.200 0.076 0.000 1.036 274 S CB 0.168 63.391 63.200 0.038 0.000 0.866 274 S HN 0.455 nan 8.310 nan 0.000 0.526 275 R N 3.267 123.836 120.500 0.115 0.000 2.674 275 R HA 0.211 4.550 4.340 -0.001 0.000 0.270 275 R C 0.815 177.093 176.300 -0.037 0.000 1.492 275 R CA -0.231 55.893 56.100 0.040 0.000 1.624 275 R CB 0.050 30.377 30.300 0.046 0.000 1.307 275 R HN 0.662 nan 8.270 nan 0.000 0.683 276 R N 0.671 121.159 120.500 -0.021 0.000 2.120 276 R HA -0.138 4.202 4.340 -0.001 0.000 0.234 276 R C 1.425 177.677 176.300 -0.080 0.000 1.123 276 R CA 1.834 57.908 56.100 -0.042 0.000 0.975 276 R CB 0.095 30.378 30.300 -0.028 0.000 0.866 276 R HN 0.424 nan 8.270 nan 0.000 0.446 277 D N 0.569 120.919 120.400 -0.083 0.000 2.182 277 D HA -0.136 4.503 4.640 -0.001 0.000 0.201 277 D C 1.699 177.910 176.300 -0.147 0.000 0.986 277 D CA 1.052 54.993 54.000 -0.098 0.000 0.847 277 D CB -0.253 40.498 40.800 -0.082 0.000 0.942 277 D HN 0.088 nan 8.370 nan 0.000 0.467 278 V N 1.270 121.047 119.914 -0.228 0.000 2.407 278 V HA -0.217 3.903 4.120 -0.001 0.000 0.248 278 V C 2.815 178.757 176.094 -0.252 0.000 1.055 278 V CA 1.109 63.206 62.300 -0.337 0.000 1.049 278 V CB -0.491 30.897 31.823 -0.725 0.000 0.662 278 V HN 0.234 nan 8.190 nan 0.000 0.455 279 L N 0.120 121.225 121.223 -0.196 0.000 2.056 279 L HA -0.122 4.217 4.340 -0.001 0.000 0.207 279 L C 2.787 179.594 176.870 -0.106 0.000 1.078 279 L CA 1.546 56.307 54.840 -0.131 0.000 0.749 279 L CB -1.008 40.992 42.059 -0.099 0.000 0.901 279 L HN 0.352 nan 8.230 nan 0.000 0.433 280 A N -0.079 122.682 122.820 -0.099 0.000 1.908 280 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 280 A C 2.543 180.072 177.584 -0.092 0.000 1.181 280 A CA 2.205 54.191 52.037 -0.085 0.000 0.627 280 A CB -0.667 18.287 19.000 -0.078 0.000 0.818 280 A HN 0.381 nan 8.150 nan 0.000 0.445 281 S N -0.159 115.476 115.700 -0.107 0.000 2.368 281 S HA -0.060 4.410 4.470 -0.001 0.000 0.225 281 S C 2.302 176.842 174.600 -0.100 0.000 1.030 281 S CA 1.215 59.352 58.200 -0.105 0.000 0.999 281 S CB -0.496 62.633 63.200 -0.119 0.000 0.844 281 S HN 0.815 nan 8.310 nan 0.000 0.459 282 A N 1.597 124.353 122.820 -0.108 0.000 1.902 282 A HA 0.076 4.395 4.320 -0.001 0.000 0.217 282 A C 2.363 179.909 177.584 -0.063 0.000 1.181 282 A CA 1.750 53.732 52.037 -0.090 0.000 0.623 282 A CB -1.093 17.854 19.000 -0.088 0.000 0.818 282 A HN 0.521 nan 8.150 nan 0.000 0.443 283 A N -0.227 122.557 122.820 -0.060 0.000 1.902 283 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 283 A C 2.254 179.808 177.584 -0.050 0.000 1.181 283 A CA 1.745 53.758 52.037 -0.039 0.000 0.623 283 A CB -0.522 18.454 19.000 -0.039 0.000 0.818 283 A HN 0.593 nan 8.150 nan 0.000 0.443 284 R N -0.116 120.339 120.500 -0.075 0.000 2.083 284 R HA -0.124 4.216 4.340 -0.001 0.000 0.237 284 R C 1.944 178.205 176.300 -0.065 0.000 1.137 284 R CA 1.918 57.965 56.100 -0.088 0.000 0.951 284 R CB -0.483 29.763 30.300 -0.091 0.000 0.851 284 R HN 0.507 nan 8.270 nan 0.000 0.434 285 I N 0.987 121.522 120.570 -0.058 0.000 2.118 285 I HA -0.327 3.842 4.170 -0.001 0.000 0.241 285 I C 2.297 178.401 176.117 -0.021 0.000 1.070 285 I CA 1.142 62.414 61.300 -0.045 0.000 1.327 285 I CB -0.253 37.711 38.000 -0.060 0.000 1.034 285 I HN 0.260 nan 8.210 nan 0.000 0.405 286 I N 0.817 121.381 120.570 -0.009 0.000 2.361 286 I HA -0.237 3.932 4.170 -0.001 0.000 0.251 286 I C 2.696 178.847 176.117 0.058 0.000 1.133 286 I CA 1.501 62.815 61.300 0.023 0.000 1.413 286 I CB -1.267 36.750 38.000 0.029 0.000 1.073 286 I HN 0.209 nan 8.210 nan 0.000 0.424 287 A N 0.155 123.007 122.820 0.053 0.000 2.066 287 A HA -0.110 4.210 4.320 -0.001 0.000 0.218 287 A C 1.047 178.683 177.584 0.087 0.000 1.157 287 A CA 0.224 52.327 52.037 0.110 0.000 0.670 287 A CB -0.548 18.414 19.000 -0.064 0.000 0.804 287 A HN 0.442 nan 8.150 nan 0.000 0.453 288 E N -0.792 119.425 120.200 0.030 0.000 2.417 288 E HA 0.333 4.682 4.350 -0.001 0.000 0.261 288 E C 1.057 177.687 176.600 0.050 0.000 1.000 288 E CA 0.491 56.905 56.400 0.024 0.000 0.919 288 E CB 0.092 29.793 29.700 0.001 0.000 0.955 288 E HN 0.582 nan 8.360 nan 0.000 0.455 289 G N 2.703 111.536 108.800 0.056 0.000 2.179 289 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.260 289 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.260 289 G C 0.155 175.104 174.900 0.082 0.000 0.977 289 G CA 0.077 45.211 45.100 0.057 0.000 0.641 289 G HN 0.374 nan 8.290 nan 0.000 0.533 290 L N 0.000 121.307 121.223 0.140 0.000 2.949 290 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 290 L CA 0.000 54.935 54.840 0.158 0.000 0.813 290 L CB 0.000 42.175 42.059 0.194 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502