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 1ahj_1_C DATA FIRST_RESID 10 DATA SEQUENCE ENAAPAQAAV SDRAWALFRA LDGKGLVPDG YVEGWKKTFE EDFSPRRGAE DATA SEQUENCE LVARAWTDPE FRQLLLTDGT AAVAQYGYLG PQGEYIVAVE DTPTLKNVIV DATA SEQUENCE CSLCSCTAWP ILGLPPTWYK SFEYRARVVR EPRKVLSEMG TEIASDIEIR DATA SEQUENCE VYDTTAETRY MVLPQRPAGT EGWSQEQLQE IVTKDCLIGV AIPQVPTV 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.603 176.600 0.006 0.000 1.382 10 E CA 0.000 56.403 56.400 0.005 0.000 0.976 10 E CB 0.000 29.702 29.700 0.004 0.000 0.812 11 N N 1.707 120.411 118.700 0.006 0.000 3.243 11 N HA 0.327 5.067 4.740 -0.001 0.000 0.310 11 N C -0.740 174.776 175.510 0.010 0.000 1.313 11 N CA 0.541 53.595 53.050 0.008 0.000 1.204 11 N CB 0.678 39.170 38.487 0.008 0.000 1.483 11 N HN 0.298 nan 8.380 nan 0.000 0.553 12 A N 0.171 122.997 122.820 0.010 0.000 2.354 12 A HA 0.655 4.975 4.320 -0.001 0.000 0.269 12 A C 0.574 178.165 177.584 0.013 0.000 1.109 12 A CA -0.704 51.339 52.037 0.011 0.000 0.800 12 A CB 0.379 19.384 19.000 0.010 0.000 1.045 12 A HN 0.432 nan 8.150 nan 0.000 0.489 13 A N 3.927 126.755 122.820 0.014 0.000 2.477 13 A HA 0.544 4.864 4.320 -0.001 0.000 0.246 13 A C -1.524 176.069 177.584 0.015 0.000 1.078 13 A CA -0.977 51.070 52.037 0.016 0.000 0.770 13 A CB -0.570 18.440 19.000 0.017 0.000 1.011 13 A HN 0.768 nan 8.150 nan 0.000 0.494 14 P HA 0.330 nan 4.420 nan 0.000 0.271 14 P C -0.188 177.120 177.300 0.014 0.000 1.216 14 P CA 0.009 63.117 63.100 0.014 0.000 0.771 14 P CB 0.826 32.534 31.700 0.014 0.000 0.864 15 A N 3.751 126.579 122.820 0.013 0.000 2.488 15 A HA 0.236 4.556 4.320 -0.001 0.000 0.249 15 A C 0.220 177.813 177.584 0.015 0.000 1.083 15 A CA 0.088 52.133 52.037 0.014 0.000 0.768 15 A CB -0.142 18.866 19.000 0.013 0.000 1.017 15 A HN 0.641 nan 8.150 nan 0.000 0.496 16 Q N 0.346 120.156 119.800 0.016 0.000 2.456 16 Q HA 0.623 4.962 4.340 -0.001 0.000 0.284 16 Q C -0.449 175.562 176.000 0.020 0.000 1.061 16 Q CA -0.830 54.983 55.803 0.017 0.000 0.799 16 Q CB 2.324 31.071 28.738 0.015 0.000 1.445 16 Q HN 0.950 nan 8.270 nan 0.000 0.411 17 A N 0.877 123.711 122.820 0.023 0.000 2.272 17 A HA 0.745 5.064 4.320 -0.001 0.000 0.275 17 A C -0.105 177.496 177.584 0.029 0.000 1.096 17 A CA -0.021 52.033 52.037 0.029 0.000 0.822 17 A CB 0.222 19.244 19.000 0.036 0.000 1.088 17 A HN 0.781 nan 8.150 nan 0.000 0.495 18 A N 0.105 122.946 122.820 0.035 0.000 2.587 18 A HA 0.263 4.582 4.320 -0.001 0.000 0.235 18 A C 1.375 178.980 177.584 0.035 0.000 1.044 18 A CA 0.480 52.538 52.037 0.036 0.000 0.754 18 A CB -0.216 18.812 19.000 0.047 0.000 0.968 18 A HN 1.889 nan 8.150 nan 0.000 0.509 19 V N 3.265 123.190 119.914 0.019 0.000 2.324 19 V HA -0.259 3.860 4.120 -0.001 0.000 0.250 19 V C 2.685 178.774 176.094 -0.007 0.000 1.060 19 V CA 3.345 65.644 62.300 -0.001 0.000 1.042 19 V CB -0.663 31.149 31.823 -0.020 0.000 0.650 19 V HN 1.312 nan 8.190 nan 0.000 0.450 20 S N -0.604 115.113 115.700 0.029 0.000 2.368 20 S HA -0.237 4.233 4.470 -0.001 0.000 0.225 20 S C 1.712 176.414 174.600 0.170 0.000 1.030 20 S CA 1.693 59.933 58.200 0.067 0.000 0.999 20 S CB -0.807 62.507 63.200 0.189 0.000 0.844 20 S HN 0.667 nan 8.310 nan 0.000 0.459 21 D N 1.547 122.048 120.400 0.168 0.000 2.149 21 D HA -0.049 4.591 4.640 -0.001 0.000 0.198 21 D C 2.293 178.680 176.300 0.145 0.000 0.990 21 D CA 1.224 55.332 54.000 0.180 0.000 0.839 21 D CB -0.286 40.582 40.800 0.113 0.000 0.948 21 D HN 0.494 nan 8.370 nan 0.000 0.460 22 R N 0.101 120.646 120.500 0.075 0.000 2.119 22 R HA 0.135 4.474 4.340 -0.001 0.000 0.222 22 R C 2.176 178.487 176.300 0.019 0.000 1.088 22 R CA 0.910 57.038 56.100 0.048 0.000 0.984 22 R CB -0.082 30.231 30.300 0.021 0.000 0.884 22 R HN 0.108 nan 8.270 nan 0.000 0.447 23 A N 0.290 123.072 122.820 -0.064 0.000 1.873 23 A HA -0.148 4.171 4.320 -0.001 0.000 0.215 23 A C 1.626 179.114 177.584 -0.159 0.000 1.186 23 A CA 0.880 52.794 52.037 -0.205 0.000 0.616 23 A CB -0.764 17.975 19.000 -0.435 0.000 0.823 23 A HN 0.436 nan 8.150 nan 0.000 0.442 24 W N -0.434 120.912 121.300 0.077 0.000 2.519 24 W HA 0.143 4.802 4.660 -0.001 0.000 0.266 24 W C 2.570 179.197 176.519 0.179 0.000 1.253 24 W CA 0.562 57.988 57.345 0.135 0.000 1.274 24 W CB 0.078 29.589 29.460 0.086 0.000 1.114 24 W HN 0.391 nan 8.180 nan 0.000 0.596 25 A N 0.096 123.094 122.820 0.297 0.000 1.969 25 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 25 A C 1.910 179.592 177.584 0.164 0.000 1.169 25 A CA 0.994 53.152 52.037 0.202 0.000 0.635 25 A CB -0.717 18.363 19.000 0.133 0.000 0.810 25 A HN 0.358 nan 8.150 nan 0.000 0.445 26 L N -1.781 119.534 121.223 0.153 0.000 2.027 26 L HA -0.100 4.239 4.340 -0.001 0.000 0.206 26 L C 2.417 179.385 176.870 0.165 0.000 1.074 26 L CA 1.860 56.771 54.840 0.118 0.000 0.745 26 L CB -0.368 41.740 42.059 0.082 0.000 0.898 26 L HN 0.506 nan 8.230 nan 0.000 0.433 27 F N 1.004 121.013 119.950 0.098 0.000 2.046 27 F HA -0.252 4.275 4.527 -0.001 0.000 0.297 27 F C 2.655 178.544 175.800 0.148 0.000 1.123 27 F CA 1.677 59.765 58.000 0.145 0.000 1.199 27 F CB -0.331 38.818 39.000 0.250 0.000 0.972 27 F HN -0.091 nan 8.300 nan 0.000 0.474 28 R N 0.225 120.817 120.500 0.153 0.000 2.159 28 R HA -0.129 4.211 4.340 -0.001 0.000 0.237 28 R C 2.331 178.592 176.300 -0.064 0.000 1.131 28 R CA 0.974 57.068 56.100 -0.010 0.000 0.982 28 R CB -0.757 29.643 30.300 0.167 0.000 0.868 28 R HN 0.453 nan 8.270 nan 0.000 0.453 29 A N 1.031 123.843 122.820 -0.014 0.000 1.897 29 A HA -0.062 4.257 4.320 -0.001 0.000 0.215 29 A C 2.119 179.667 177.584 -0.061 0.000 1.181 29 A CA 0.872 52.898 52.037 -0.019 0.000 0.620 29 A CB -0.308 18.700 19.000 0.014 0.000 0.821 29 A HN 0.153 nan 8.150 nan 0.000 0.443 30 L N -0.825 120.345 121.223 -0.089 0.000 2.109 30 L HA -0.144 4.196 4.340 -0.001 0.000 0.207 30 L C 2.328 179.100 176.870 -0.162 0.000 1.086 30 L CA 1.661 56.441 54.840 -0.100 0.000 0.760 30 L CB -0.477 41.539 42.059 -0.072 0.000 0.910 30 L HN 0.445 nan 8.230 nan 0.000 0.437 31 D N 0.038 120.255 120.400 -0.305 0.000 2.117 31 D HA -0.157 4.482 4.640 -0.001 0.000 0.197 31 D C 2.160 178.357 176.300 -0.172 0.000 0.987 31 D CA 1.326 55.127 54.000 -0.331 0.000 0.829 31 D CB -0.045 40.371 40.800 -0.640 0.000 0.961 31 D HN 0.213 nan 8.370 nan 0.000 0.460 32 G N -0.378 108.340 108.800 -0.136 0.000 2.498 32 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.219 32 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.219 32 G C 1.249 176.116 174.900 -0.055 0.000 1.119 32 G CA 0.456 45.512 45.100 -0.073 0.000 0.766 32 G HN 0.282 nan 8.290 nan 0.000 0.552 33 K N -0.201 120.161 120.400 -0.062 0.000 2.399 33 K HA 0.295 4.614 4.320 -0.001 0.000 0.204 33 K C 1.329 177.901 176.600 -0.047 0.000 1.023 33 K CA 0.200 56.460 56.287 -0.044 0.000 1.127 33 K CB 0.722 33.200 32.500 -0.038 0.000 0.856 33 K HN 0.184 nan 8.250 nan 0.000 0.514 34 G N 2.023 110.788 108.800 -0.059 0.000 2.283 34 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.280 34 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.280 34 G C 0.529 175.397 174.900 -0.054 0.000 1.029 34 G CA 0.211 45.280 45.100 -0.052 0.000 0.840 34 G HN 0.327 nan 8.290 nan 0.000 0.505 35 L N -1.197 119.987 121.223 -0.065 0.000 2.509 35 L HA 0.291 4.630 4.340 -0.001 0.000 0.222 35 L C 1.279 178.098 176.870 -0.085 0.000 1.123 35 L CA 0.274 55.075 54.840 -0.065 0.000 0.856 35 L CB 0.517 42.544 42.059 -0.053 0.000 0.985 35 L HN 0.257 nan 8.230 nan 0.000 0.456 36 V N 1.569 121.435 119.914 -0.081 0.000 2.334 36 V HA 0.408 4.527 4.120 -0.001 0.000 0.281 36 V C -2.065 174.017 176.094 -0.021 0.000 1.016 36 V CA -1.947 60.313 62.300 -0.066 0.000 0.832 36 V CB 1.444 33.273 31.823 0.010 0.000 0.999 36 V HN -0.026 nan 8.190 nan 0.000 0.439 37 P HA 0.104 nan 4.420 nan 0.000 0.266 37 P C -0.748 176.634 177.300 0.138 0.000 1.193 37 P CA 0.118 63.237 63.100 0.031 0.000 0.770 37 P CB 0.309 32.018 31.700 0.015 0.000 0.836 38 D N 0.805 121.270 120.400 0.108 0.000 2.455 38 D HA 0.320 4.960 4.640 -0.001 0.000 0.241 38 D C 1.449 177.838 176.300 0.148 0.000 1.138 38 D CA 1.522 55.594 54.000 0.121 0.000 0.877 38 D CB -0.056 40.791 40.800 0.077 0.000 1.187 38 D HN 0.637 nan 8.370 nan 0.000 0.451 39 G N 1.298 110.194 108.800 0.160 0.000 2.189 39 G HA2 -0.436 3.524 3.960 -0.001 0.000 0.267 39 G HA3 -0.436 3.524 3.960 -0.001 0.000 0.267 39 G C 0.838 175.828 174.900 0.150 0.000 0.975 39 G CA 0.662 45.838 45.100 0.127 0.000 0.644 39 G HN 0.583 nan 8.290 nan 0.000 0.537 40 Y N 0.794 121.157 120.300 0.105 0.000 2.089 40 Y HA -0.021 4.528 4.550 -0.001 0.000 0.282 40 Y C 2.941 178.969 175.900 0.214 0.000 1.139 40 Y CA 2.582 60.761 58.100 0.132 0.000 1.123 40 Y CB -0.493 38.074 38.460 0.179 0.000 0.980 40 Y HN 0.168 nan 8.280 nan 0.000 0.493 41 V N 0.284 120.429 119.914 0.385 0.000 2.287 41 V HA -0.325 3.794 4.120 -0.001 0.000 0.248 41 V C 2.076 178.275 176.094 0.174 0.000 1.053 41 V CA 2.421 64.907 62.300 0.311 0.000 1.027 41 V CB -0.616 31.399 31.823 0.321 0.000 0.646 41 V HN 0.366 nan 8.190 nan 0.000 0.447 42 E N 0.341 120.616 120.200 0.124 0.000 2.150 42 E HA -0.081 4.269 4.350 -0.001 0.000 0.193 42 E C 2.232 178.825 176.600 -0.011 0.000 0.985 42 E CA 1.125 57.561 56.400 0.060 0.000 0.814 42 E CB -0.668 29.063 29.700 0.053 0.000 0.752 42 E HN 0.611 nan 8.360 nan 0.000 0.466 43 G N -0.135 108.622 108.800 -0.072 0.000 2.421 43 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.216 43 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.216 43 G C 1.149 175.863 174.900 -0.311 0.000 1.171 43 G CA 0.555 45.519 45.100 -0.228 0.000 0.775 43 G HN 0.294 nan 8.290 nan 0.000 0.543 44 W N 0.797 121.891 121.300 -0.343 0.000 2.363 44 W HA 0.039 4.698 4.660 -0.001 0.000 0.296 44 W C 2.759 178.991 176.519 -0.480 0.000 1.212 44 W CA 1.180 58.215 57.345 -0.516 0.000 1.260 44 W CB 0.140 29.345 29.460 -0.424 0.000 1.131 44 W HN 0.144 nan 8.180 nan 0.000 0.530 45 K N 0.796 121.251 120.400 0.092 0.000 2.044 45 K HA -0.244 4.076 4.320 -0.001 0.000 0.210 45 K C 2.012 178.630 176.600 0.029 0.000 1.049 45 K CA 1.544 57.915 56.287 0.139 0.000 0.927 45 K CB -0.153 32.407 32.500 0.100 0.000 0.713 45 K HN -0.094 nan 8.250 nan 0.000 0.443 46 K N -0.001 120.359 120.400 -0.067 0.000 2.097 46 K HA -0.090 4.230 4.320 -0.001 0.000 0.206 46 K C 2.153 178.641 176.600 -0.187 0.000 1.049 46 K CA 1.783 58.006 56.287 -0.106 0.000 0.933 46 K CB -0.477 31.947 32.500 -0.127 0.000 0.717 46 K HN 0.304 nan 8.250 nan 0.000 0.442 47 T N 1.325 115.681 114.554 -0.329 0.000 2.777 47 T HA -0.082 4.268 4.350 -0.001 0.000 0.266 47 T C 1.782 176.165 174.700 -0.528 0.000 1.040 47 T CA 1.116 62.886 62.100 -0.550 0.000 1.141 47 T CB -0.275 68.144 68.868 -0.749 0.000 0.868 47 T HN 0.006 nan 8.240 nan 0.000 0.444 48 F N 1.760 121.632 119.950 -0.130 0.000 2.134 48 F HA 0.027 4.554 4.527 -0.001 0.000 0.299 48 F C 2.452 178.230 175.800 -0.037 0.000 1.097 48 F CA 0.581 58.579 58.000 -0.004 0.000 1.264 48 F CB -0.716 38.281 39.000 -0.005 0.000 1.001 48 F HN 0.271 nan 8.300 nan 0.000 0.479 49 E N -0.381 119.890 120.200 0.119 0.000 2.076 49 E HA -0.123 4.226 4.350 -0.001 0.000 0.190 49 E C 1.939 178.543 176.600 0.007 0.000 0.979 49 E CA 1.314 57.744 56.400 0.049 0.000 0.807 49 E CB -0.116 29.602 29.700 0.030 0.000 0.761 49 E HN 0.490 nan 8.360 nan 0.000 0.454 50 E N 0.421 120.597 120.200 -0.041 0.000 2.162 50 E HA -0.049 4.301 4.350 -0.001 0.000 0.193 50 E C 1.364 177.925 176.600 -0.064 0.000 0.953 50 E CA 0.613 56.984 56.400 -0.049 0.000 0.849 50 E CB 0.195 29.859 29.700 -0.061 0.000 0.810 50 E HN 0.087 nan 8.360 nan 0.000 0.470 51 D N 0.602 120.910 120.400 -0.153 0.000 2.085 51 D HA -0.066 4.574 4.640 -0.001 0.000 0.199 51 D C -0.006 176.289 176.300 -0.008 0.000 0.981 51 D CA 0.762 54.666 54.000 -0.160 0.000 0.834 51 D CB -0.068 40.527 40.800 -0.341 0.000 0.992 51 D HN -0.012 nan 8.370 nan 0.000 0.457 52 F N 1.130 121.106 119.950 0.044 0.000 2.512 52 F HA 0.325 4.852 4.527 -0.001 0.000 0.350 52 F C 0.747 176.543 175.800 -0.006 0.000 1.212 52 F CA -0.624 57.405 58.000 0.049 0.000 1.099 52 F CB -0.502 38.575 39.000 0.129 0.000 1.238 52 F HN -0.275 nan 8.300 nan 0.000 0.600 53 S N 5.027 120.807 115.700 0.133 0.000 2.541 53 S HA 0.500 4.970 4.470 -0.001 0.000 0.280 53 S C -1.824 172.761 174.600 -0.026 0.000 1.112 53 S CA -1.588 56.632 58.200 0.034 0.000 0.925 53 S CB 2.146 65.349 63.200 0.006 0.000 1.067 53 S HN 0.192 nan 8.310 nan 0.000 0.479 54 P HA -0.097 nan 4.420 nan 0.000 0.223 54 P C 1.015 178.276 177.300 -0.066 0.000 1.144 54 P CA 0.677 63.749 63.100 -0.047 0.000 0.783 54 P CB 0.055 31.742 31.700 -0.022 0.000 0.771 55 R N 0.246 120.711 120.500 -0.059 0.000 2.105 55 R HA -0.103 4.237 4.340 -0.001 0.000 0.239 55 R C 2.589 178.818 176.300 -0.118 0.000 1.135 55 R CA 1.393 57.458 56.100 -0.060 0.000 0.967 55 R CB -0.459 29.819 30.300 -0.036 0.000 0.861 55 R HN 0.224 nan 8.270 nan 0.000 0.442 56 R N -0.464 119.904 120.500 -0.220 0.000 2.115 56 R HA -0.056 4.284 4.340 -0.001 0.000 0.230 56 R C 2.356 178.468 176.300 -0.312 0.000 1.111 56 R CA 1.272 57.104 56.100 -0.447 0.000 0.976 56 R CB -0.384 29.414 30.300 -0.838 0.000 0.870 56 R HN 0.323 nan 8.270 nan 0.000 0.445 57 G N 0.434 109.112 108.800 -0.202 0.000 2.394 57 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.215 57 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.215 57 G C 1.544 176.361 174.900 -0.139 0.000 1.165 57 G CA 0.572 45.583 45.100 -0.149 0.000 0.784 57 G HN 0.379 nan 8.290 nan 0.000 0.535 58 A N 0.761 123.513 122.820 -0.113 0.000 1.940 58 A HA -0.067 4.252 4.320 -0.001 0.000 0.219 58 A C 2.100 179.615 177.584 -0.116 0.000 1.176 58 A CA 2.079 54.053 52.037 -0.105 0.000 0.631 58 A CB -0.475 18.498 19.000 -0.045 0.000 0.814 58 A HN 0.477 nan 8.150 nan 0.000 0.446 59 E N -0.646 119.500 120.200 -0.091 0.000 2.038 59 E HA -0.218 4.132 4.350 -0.001 0.000 0.195 59 E C 1.822 178.353 176.600 -0.116 0.000 1.000 59 E CA 1.407 57.773 56.400 -0.056 0.000 0.803 59 E CB -0.184 29.519 29.700 0.004 0.000 0.750 59 E HN 0.422 nan 8.360 nan 0.000 0.448 60 L N 0.146 121.267 121.223 -0.170 0.000 2.042 60 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 60 L C 2.401 179.243 176.870 -0.047 0.000 1.076 60 L CA 1.135 55.913 54.840 -0.103 0.000 0.749 60 L CB -0.777 41.231 42.059 -0.085 0.000 0.893 60 L HN 0.104 nan 8.230 nan 0.000 0.432 61 V N -0.517 119.267 119.914 -0.218 0.000 2.261 61 V HA -0.300 3.820 4.120 -0.001 0.000 0.246 61 V C 2.700 178.415 176.094 -0.632 0.000 1.047 61 V CA 1.642 63.647 62.300 -0.492 0.000 1.015 61 V CB -1.314 30.130 31.823 -0.633 0.000 0.642 61 V HN 0.496 nan 8.190 nan 0.000 0.446 62 A N 0.569 123.156 122.820 -0.389 0.000 1.892 62 A HA -0.327 3.992 4.320 -0.001 0.000 0.218 62 A C 2.318 179.926 177.584 0.040 0.000 1.188 62 A CA 2.611 54.586 52.037 -0.102 0.000 0.631 62 A CB -0.624 18.397 19.000 0.035 0.000 0.822 62 A HN 0.488 nan 8.150 nan 0.000 0.447 63 R N 0.118 120.617 120.500 -0.001 0.000 2.081 63 R HA -0.031 4.308 4.340 -0.001 0.000 0.235 63 R C 2.090 178.494 176.300 0.172 0.000 1.131 63 R CA 1.998 58.111 56.100 0.022 0.000 0.960 63 R CB -0.894 29.287 30.300 -0.200 0.000 0.856 63 R HN 0.400 nan 8.270 nan 0.000 0.436 64 A N -0.692 122.270 122.820 0.238 0.000 2.019 64 A HA -0.121 4.198 4.320 -0.001 0.000 0.219 64 A C 1.662 179.410 177.584 0.274 0.000 1.164 64 A CA 1.235 53.451 52.037 0.297 0.000 0.644 64 A CB -0.813 18.264 19.000 0.129 0.000 0.805 64 A HN 0.506 nan 8.150 nan 0.000 0.449 65 W N 0.596 121.976 121.300 0.133 0.000 2.443 65 W HA -0.058 4.602 4.660 -0.001 0.000 0.296 65 W C 2.779 179.350 176.519 0.086 0.000 1.202 65 W CA 1.797 59.197 57.345 0.091 0.000 1.312 65 W CB -1.317 28.187 29.460 0.074 0.000 1.120 65 W HN 0.552 nan 8.180 nan 0.000 0.536 66 T N -2.057 112.695 114.554 0.330 0.000 2.809 66 T HA -0.117 4.233 4.350 -0.001 0.000 0.260 66 T C 0.418 175.220 174.700 0.169 0.000 1.039 66 T CA 1.063 63.290 62.100 0.213 0.000 1.141 66 T CB -0.357 68.615 68.868 0.173 0.000 0.869 66 T HN -0.152 nan 8.240 nan 0.000 0.437 67 D N 3.409 123.917 120.400 0.179 0.000 2.443 67 D HA 0.320 4.960 4.640 -0.001 0.000 0.221 67 D C -1.407 175.013 176.300 0.200 0.000 1.097 67 D CA -2.834 51.266 54.000 0.167 0.000 0.865 67 D CB 1.663 42.550 40.800 0.145 0.000 1.034 67 D HN 0.041 nan 8.370 nan 0.000 0.511 68 P HA -0.176 nan 4.420 nan 0.000 0.219 68 P C 1.022 178.396 177.300 0.123 0.000 1.146 68 P CA 0.719 63.898 63.100 0.131 0.000 0.808 68 P CB 0.593 32.351 31.700 0.097 0.000 0.779 69 E N -0.820 119.460 120.200 0.133 0.000 2.106 69 E HA -0.126 4.223 4.350 -0.001 0.000 0.192 69 E C 1.824 178.518 176.600 0.158 0.000 0.984 69 E CA 0.706 57.178 56.400 0.121 0.000 0.806 69 E CB -0.847 28.918 29.700 0.109 0.000 0.750 69 E HN 0.227 nan 8.360 nan 0.000 0.458 70 F N 1.715 121.697 119.950 0.053 0.000 2.146 70 F HA -0.088 4.438 4.527 -0.001 0.000 0.298 70 F C 2.508 178.336 175.800 0.046 0.000 1.096 70 F CA 1.421 59.457 58.000 0.060 0.000 1.275 70 F CB -0.149 38.902 39.000 0.085 0.000 1.008 70 F HN -0.102 nan 8.300 nan 0.000 0.480 71 R N 0.302 120.854 120.500 0.085 0.000 2.096 71 R HA -0.275 4.065 4.340 -0.001 0.000 0.240 71 R C 2.377 178.619 176.300 -0.097 0.000 1.139 71 R CA 2.210 58.298 56.100 -0.020 0.000 0.952 71 R CB -0.672 29.683 30.300 0.091 0.000 0.854 71 R HN 0.453 nan 8.270 nan 0.000 0.436 72 Q N 0.245 120.020 119.800 -0.042 0.000 2.226 72 Q HA -0.134 4.205 4.340 -0.001 0.000 0.204 72 Q C 2.179 178.118 176.000 -0.102 0.000 0.975 72 Q CA 1.079 56.854 55.803 -0.047 0.000 0.866 72 Q CB 0.023 28.756 28.738 -0.007 0.000 0.915 72 Q HN 0.461 nan 8.270 nan 0.000 0.440 73 L N -0.064 121.058 121.223 -0.169 0.000 2.027 73 L HA -0.179 4.160 4.340 -0.001 0.000 0.206 73 L C 2.221 178.919 176.870 -0.287 0.000 1.074 73 L CA 0.827 55.540 54.840 -0.211 0.000 0.745 73 L CB -0.183 41.733 42.059 -0.238 0.000 0.898 73 L HN 0.356 nan 8.230 nan 0.000 0.433 74 L N -0.491 120.466 121.223 -0.443 0.000 2.012 74 L HA -0.292 4.047 4.340 -0.001 0.000 0.210 74 L C 2.426 179.172 176.870 -0.207 0.000 1.073 74 L CA 1.437 56.053 54.840 -0.372 0.000 0.748 74 L CB -0.267 41.546 42.059 -0.410 0.000 0.891 74 L HN 0.327 nan 8.230 nan 0.000 0.431 75 L N -1.473 119.658 121.223 -0.153 0.000 2.291 75 L HA -0.128 4.212 4.340 -0.001 0.000 0.214 75 L C 2.174 179.001 176.870 -0.072 0.000 1.120 75 L CA 1.033 55.822 54.840 -0.085 0.000 0.799 75 L CB -0.556 41.477 42.059 -0.044 0.000 0.925 75 L HN 0.307 nan 8.230 nan 0.000 0.446 76 T N -2.823 111.678 114.554 -0.087 0.000 3.046 76 T HA 0.016 4.366 4.350 -0.001 0.000 0.242 76 T C 0.662 175.308 174.700 -0.091 0.000 1.018 76 T CA 0.338 62.398 62.100 -0.067 0.000 1.131 76 T CB 0.365 69.202 68.868 -0.051 0.000 0.904 76 T HN 0.093 nan 8.240 nan 0.000 0.459 77 D N 0.614 120.940 120.400 -0.124 0.000 2.517 77 D HA 0.303 4.942 4.640 -0.001 0.000 0.263 77 D C 1.098 177.288 176.300 -0.183 0.000 1.233 77 D CA -0.130 53.780 54.000 -0.150 0.000 0.849 77 D CB 0.940 41.673 40.800 -0.113 0.000 1.261 77 D HN 0.262 nan 8.370 nan 0.000 0.516 78 G N 0.878 109.551 108.800 -0.211 0.000 2.440 78 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.218 78 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.218 78 G C 1.406 176.196 174.900 -0.184 0.000 1.154 78 G CA 1.370 46.346 45.100 -0.207 0.000 0.767 78 G HN 0.408 nan 8.290 nan 0.000 0.552 79 T N 1.722 116.132 114.554 -0.240 0.000 2.720 79 T HA -0.032 4.318 4.350 -0.001 0.000 0.268 79 T C 2.776 177.419 174.700 -0.095 0.000 1.037 79 T CA 1.609 63.596 62.100 -0.190 0.000 1.144 79 T CB -0.386 68.315 68.868 -0.279 0.000 0.864 79 T HN 0.404 nan 8.240 nan 0.000 0.444 80 A N 1.708 124.470 122.820 -0.097 0.000 1.858 80 A HA 0.179 4.499 4.320 -0.001 0.000 0.216 80 A C 2.734 180.332 177.584 0.023 0.000 1.190 80 A CA 1.860 53.875 52.037 -0.037 0.000 0.617 80 A CB -1.314 17.658 19.000 -0.047 0.000 0.827 80 A HN 0.514 nan 8.150 nan 0.000 0.443 81 A N -0.591 122.222 122.820 -0.012 0.000 1.948 81 A HA -0.058 4.262 4.320 -0.001 0.000 0.220 81 A C 2.215 179.956 177.584 0.262 0.000 1.177 81 A CA 2.057 54.140 52.037 0.077 0.000 0.636 81 A CB -0.937 17.890 19.000 -0.290 0.000 0.815 81 A HN 0.465 nan 8.150 nan 0.000 0.449 82 V N -0.447 119.540 119.914 0.122 0.000 2.453 82 V HA -0.152 3.967 4.120 -0.001 0.000 0.247 82 V C 2.995 179.208 176.094 0.198 0.000 1.048 82 V CA 1.615 64.015 62.300 0.166 0.000 1.049 82 V CB -1.241 30.631 31.823 0.083 0.000 0.672 82 V HN 0.605 nan 8.190 nan 0.000 0.457 83 A N -0.318 122.573 122.820 0.120 0.000 1.940 83 A HA -0.330 3.989 4.320 -0.001 0.000 0.219 83 A C 2.242 179.876 177.584 0.083 0.000 1.176 83 A CA 2.090 54.176 52.037 0.082 0.000 0.631 83 A CB -0.634 18.389 19.000 0.039 0.000 0.814 83 A HN 0.594 nan 8.150 nan 0.000 0.446 84 Q N -2.088 117.797 119.800 0.141 0.000 2.308 84 Q HA -0.219 4.121 4.340 -0.001 0.000 0.209 84 Q C 0.862 176.822 176.000 -0.066 0.000 0.985 84 Q CA 1.847 57.697 55.803 0.078 0.000 0.881 84 Q CB -0.177 28.675 28.738 0.189 0.000 0.917 84 Q HN 0.808 nan 8.270 nan 0.000 0.443 85 Y N -1.917 118.289 120.300 -0.156 0.000 2.444 85 Y HA 0.320 4.870 4.550 -0.001 0.000 0.249 85 Y C 1.295 176.837 175.900 -0.597 0.000 1.134 85 Y CA 0.222 58.050 58.100 -0.454 0.000 1.261 85 Y CB 1.002 39.063 38.460 -0.666 0.000 1.143 85 Y HN 0.142 nan 8.280 nan 0.000 0.523 86 G N -0.029 108.696 108.800 -0.126 0.000 2.198 86 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.260 86 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.260 86 G C -0.055 174.880 174.900 0.059 0.000 1.025 86 G CA 0.229 45.294 45.100 -0.058 0.000 0.769 86 G HN 0.374 nan 8.290 nan 0.000 0.507 87 Y N -1.024 119.361 120.300 0.142 0.000 2.645 87 Y HA 0.545 5.094 4.550 -0.001 0.000 0.307 87 Y C 1.418 177.380 175.900 0.104 0.000 1.151 87 Y CA -1.252 56.922 58.100 0.123 0.000 1.291 87 Y CB -0.114 38.402 38.460 0.093 0.000 1.135 87 Y HN 0.293 nan 8.280 nan 0.000 0.523 88 L N -0.580 120.780 121.223 0.228 0.000 2.439 88 L HA 0.728 5.068 4.340 -0.001 0.000 0.259 88 L C 0.822 177.801 176.870 0.182 0.000 1.129 88 L CA 0.236 55.167 54.840 0.151 0.000 0.803 88 L CB 1.058 43.175 42.059 0.097 0.000 1.161 88 L HN 0.278 nan 8.230 nan 0.000 0.462 89 G N 0.323 109.206 108.800 0.138 0.000 2.488 89 G HA2 0.358 4.317 3.960 -0.001 0.000 0.301 89 G HA3 0.358 4.317 3.960 -0.001 0.000 0.301 89 G C -2.661 172.306 174.900 0.111 0.000 1.339 89 G CA -0.131 45.088 45.100 0.199 0.000 0.803 89 G HN 0.380 nan 8.290 nan 0.000 0.482 90 P HA -0.147 nan 4.420 nan 0.000 0.208 90 P C 0.449 177.644 177.300 -0.175 0.000 1.180 90 P CA 1.244 64.384 63.100 0.068 0.000 0.935 90 P CB 0.145 31.984 31.700 0.231 0.000 0.785 91 Q N 0.354 119.890 119.800 -0.441 0.000 3.170 91 Q HA 0.378 4.718 4.340 -0.001 0.000 0.346 91 Q C 0.447 176.192 176.000 -0.425 0.000 1.333 91 Q CA 0.314 55.700 55.803 -0.695 0.000 0.958 91 Q CB -0.473 27.258 28.738 -1.678 0.000 1.600 91 Q HN 0.447 nan 8.270 nan 0.000 0.482 92 G N 0.316 108.983 108.800 -0.222 0.000 4.357 92 G HA2 0.078 4.037 3.960 -0.001 0.000 0.234 92 G HA3 0.078 4.037 3.960 -0.001 0.000 0.234 92 G C 0.180 175.046 174.900 -0.056 0.000 3.600 92 G CA -0.411 44.609 45.100 -0.133 0.000 0.615 92 G HN 0.243 nan 8.290 nan 0.000 0.209 93 E N -0.367 119.811 120.200 -0.037 0.000 2.307 93 E HA 0.145 4.495 4.350 -0.001 0.000 0.195 93 E C -0.312 176.312 176.600 0.041 0.000 0.975 93 E CA 0.039 56.445 56.400 0.010 0.000 0.878 93 E CB 0.854 30.566 29.700 0.019 0.000 0.845 93 E HN 0.411 nan 8.360 nan 0.000 0.488 94 Y N 0.922 121.157 120.300 -0.108 0.000 2.426 94 Y HA 0.356 4.906 4.550 -0.001 0.000 0.325 94 Y C -1.198 174.600 175.900 -0.170 0.000 0.989 94 Y CA -0.936 57.092 58.100 -0.121 0.000 1.284 94 Y CB 0.481 38.865 38.460 -0.127 0.000 1.104 94 Y HN -0.199 nan 8.280 nan 0.000 0.481 95 I N 5.886 126.313 120.570 -0.239 0.000 2.412 95 I HA 0.522 4.692 4.170 -0.001 0.000 0.296 95 I C -0.930 175.024 176.117 -0.271 0.000 0.987 95 I CA -0.736 60.438 61.300 -0.210 0.000 1.180 95 I CB 1.827 39.737 38.000 -0.151 0.000 1.340 95 I HN 0.281 nan 8.210 nan 0.000 0.455 96 V N 5.222 124.987 119.914 -0.248 0.000 2.577 96 V HA 0.735 4.854 4.120 -0.001 0.000 0.303 96 V C -0.208 175.820 176.094 -0.110 0.000 1.042 96 V CA -0.728 61.454 62.300 -0.196 0.000 0.872 96 V CB 1.703 33.402 31.823 -0.207 0.000 0.998 96 V HN 0.811 nan 8.190 nan 0.000 0.423 97 A N 4.718 127.485 122.820 -0.088 0.000 2.292 97 A HA 0.841 5.160 4.320 -0.001 0.000 0.319 97 A C -0.358 177.206 177.584 -0.034 0.000 1.206 97 A CA -0.527 51.475 52.037 -0.058 0.000 0.835 97 A CB 1.222 20.170 19.000 -0.087 0.000 1.164 97 A HN 1.294 nan 8.150 nan 0.000 0.505 98 V N 1.396 121.295 119.914 -0.024 0.000 2.417 98 V HA 0.658 4.778 4.120 -0.001 0.000 0.291 98 V C -0.204 175.920 176.094 0.049 0.000 1.024 98 V CA -0.724 61.573 62.300 -0.005 0.000 0.861 98 V CB 0.885 32.647 31.823 -0.101 0.000 0.985 98 V HN 1.001 nan 8.190 nan 0.000 0.436 99 E N 2.405 122.647 120.200 0.069 0.000 2.242 99 E HA 0.502 4.851 4.350 -0.001 0.000 0.275 99 E C -1.310 175.353 176.600 0.105 0.000 1.002 99 E CA -0.821 55.631 56.400 0.087 0.000 0.841 99 E CB 1.572 31.321 29.700 0.081 0.000 1.109 99 E HN 0.633 nan 8.360 nan 0.000 0.394 100 D N 2.605 123.075 120.400 0.115 0.000 2.317 100 D HA 0.164 4.803 4.640 -0.001 0.000 0.234 100 D C -0.253 176.100 176.300 0.088 0.000 1.112 100 D CA -0.191 53.871 54.000 0.105 0.000 0.840 100 D CB 1.534 42.402 40.800 0.113 0.000 1.078 100 D HN 0.567 nan 8.370 nan 0.000 0.486 101 T N -0.667 113.928 114.554 0.068 0.000 2.897 101 T HA 0.405 4.754 4.350 -0.001 0.000 0.278 101 T C -1.867 172.855 174.700 0.037 0.000 0.981 101 T CA -1.798 60.332 62.100 0.051 0.000 0.973 101 T CB 1.512 70.406 68.868 0.043 0.000 1.092 101 T HN -0.099 nan 8.240 nan 0.000 0.543 102 P HA 0.036 nan 4.420 nan 0.000 0.228 102 P C 1.030 178.337 177.300 0.013 0.000 1.151 102 P CA 0.915 64.022 63.100 0.012 0.000 0.770 102 P CB -0.053 31.648 31.700 0.003 0.000 0.786 103 T N -4.831 109.733 114.554 0.017 0.000 3.252 103 T HA 0.398 4.748 4.350 -0.001 0.000 0.286 103 T C -0.038 174.673 174.700 0.018 0.000 1.013 103 T CA -0.283 61.825 62.100 0.014 0.000 0.914 103 T CB -0.556 68.318 68.868 0.010 0.000 1.131 103 T HN -0.095 nan 8.240 nan 0.000 0.529 104 L N 0.750 121.990 121.223 0.029 0.000 2.493 104 L HA 0.730 5.069 4.340 -0.001 0.000 0.265 104 L C -1.613 175.287 176.870 0.049 0.000 0.954 104 L CA -0.864 53.997 54.840 0.036 0.000 0.844 104 L CB 2.535 44.621 42.059 0.045 0.000 1.302 104 L HN -0.002 nan 8.230 nan 0.000 0.405 105 K N 3.355 123.784 120.400 0.047 0.000 2.471 105 K HA 0.495 4.814 4.320 -0.001 0.000 0.252 105 K C -1.389 175.256 176.600 0.075 0.000 0.938 105 K CA -0.478 55.847 56.287 0.063 0.000 0.796 105 K CB 1.359 33.889 32.500 0.050 0.000 1.161 105 K HN 0.434 nan 8.250 nan 0.000 0.425 106 N N 2.562 121.331 118.700 0.115 0.000 2.405 106 N HA 0.486 5.226 4.740 -0.001 0.000 0.299 106 N C -1.157 174.451 175.510 0.164 0.000 1.075 106 N CA -0.578 52.570 53.050 0.163 0.000 0.884 106 N CB 2.004 40.646 38.487 0.258 0.000 1.194 106 N HN 0.183 nan 8.380 nan 0.000 0.491 107 V N 2.169 122.184 119.914 0.169 0.000 2.876 107 V HA 0.548 4.667 4.120 -0.001 0.000 0.312 107 V C -0.191 176.038 176.094 0.225 0.000 1.085 107 V CA -0.756 61.661 62.300 0.195 0.000 0.945 107 V CB 2.366 34.284 31.823 0.159 0.000 1.017 107 V HN 0.493 nan 8.190 nan 0.000 0.428 108 I N 2.980 123.725 120.570 0.292 0.000 2.493 108 I HA 0.794 4.963 4.170 -0.001 0.000 0.298 108 I C -0.839 175.520 176.117 0.404 0.000 0.998 108 I CA -0.785 60.700 61.300 0.308 0.000 1.137 108 I CB 2.040 40.225 38.000 0.308 0.000 1.310 108 I HN 0.294 nan 8.210 nan 0.000 0.445 109 V N 3.670 123.765 119.914 0.302 0.000 3.147 109 V HA 0.343 4.462 4.120 -0.001 0.000 0.306 109 V C -1.207 175.009 176.094 0.203 0.000 1.209 109 V CA -0.744 61.670 62.300 0.190 0.000 1.023 109 V CB 2.281 34.149 31.823 0.076 0.000 1.059 109 V HN 0.877 nan 8.190 nan 0.000 0.435 110 C N 2.044 121.425 119.300 0.135 0.000 2.978 110 C HA 0.428 4.888 4.460 -0.001 0.000 0.274 110 C C 1.714 176.763 174.990 0.100 0.000 1.087 110 C CA 0.213 59.336 59.018 0.174 0.000 1.453 110 C CB -0.281 27.627 27.740 0.281 0.000 1.838 110 C HN 1.087 nan 8.230 nan 0.000 0.470 111 S N 2.964 118.702 115.700 0.063 0.000 2.399 111 S HA -0.125 4.345 4.470 -0.001 0.000 0.231 111 S C 1.447 176.079 174.600 0.054 0.000 1.022 111 S CA 1.141 59.367 58.200 0.043 0.000 0.983 111 S CB -0.295 62.911 63.200 0.010 0.000 0.803 111 S HN 0.794 nan 8.310 nan 0.000 0.480 112 L N 0.607 121.864 121.223 0.057 0.000 2.313 112 L HA 0.106 4.445 4.340 -0.001 0.000 0.214 112 L C 1.859 178.771 176.870 0.071 0.000 1.119 112 L CA 0.530 55.400 54.840 0.050 0.000 0.809 112 L CB -0.419 41.663 42.059 0.038 0.000 0.933 112 L HN 0.737 nan 8.230 nan 0.000 0.449 113 C N -5.605 113.753 119.300 0.095 0.000 3.495 113 C HA 0.378 4.837 4.460 -0.001 0.000 0.105 113 C C 0.933 176.007 174.990 0.141 0.000 2.738 113 C CA 0.142 59.224 59.018 0.107 0.000 0.845 113 C CB 1.240 29.029 27.740 0.081 0.000 1.780 113 C HN 0.032 nan 8.230 nan 0.000 0.599 114 S N -0.519 115.279 115.700 0.163 0.000 2.849 114 S HA 0.183 4.653 4.470 -0.001 0.000 0.226 114 S C -0.316 174.415 174.600 0.219 0.000 0.809 114 S CA -0.115 58.227 58.200 0.237 0.000 1.324 114 S CB -0.325 62.966 63.200 0.153 0.000 1.275 114 S HN 0.764 nan 8.310 nan 0.000 0.585 115 C N 4.506 123.906 119.300 0.165 0.000 2.531 115 C HA 0.413 4.872 4.460 -0.001 0.000 0.401 115 C C 1.222 176.247 174.990 0.059 0.000 1.473 115 C CA 0.065 59.126 59.018 0.072 0.000 1.472 115 C CB -1.963 25.801 27.740 0.039 0.000 2.429 115 C HN 0.616 nan 8.230 nan 0.000 0.620 116 T N 0.284 114.825 114.554 -0.022 0.000 2.896 116 T HA 0.676 5.025 4.350 -0.001 0.000 0.297 116 T C -0.292 174.361 174.700 -0.079 0.000 1.108 116 T CA -0.659 61.396 62.100 -0.074 0.000 1.004 116 T CB 1.694 70.425 68.868 -0.228 0.000 1.159 116 T HN 0.767 nan 8.240 nan 0.000 0.499 117 A N 1.426 124.204 122.820 -0.070 0.000 2.797 117 A HA 0.337 4.657 4.320 -0.001 0.000 0.296 117 A C 0.944 178.515 177.584 -0.021 0.000 1.580 117 A CA -0.639 51.340 52.037 -0.097 0.000 1.277 117 A CB -1.013 17.941 19.000 -0.076 0.000 1.101 117 A HN 0.806 nan 8.150 nan 0.000 0.562 118 W N 2.728 123.842 121.300 -0.310 0.000 2.302 118 W HA -0.175 4.485 4.660 -0.001 0.000 0.320 118 W C -0.458 175.725 176.519 -0.560 0.000 1.241 118 W CA 2.258 59.317 57.345 -0.476 0.000 1.264 118 W CB -1.888 27.157 29.460 -0.691 0.000 1.154 118 W HN 0.583 nan 8.180 nan 0.000 0.483 119 P HA -0.150 nan 4.420 nan 0.000 0.218 119 P C 1.687 178.990 177.300 0.005 0.000 1.149 119 P CA 1.977 65.040 63.100 -0.062 0.000 0.817 119 P CB -0.106 31.627 31.700 0.055 0.000 0.785 120 I N -1.245 119.295 120.570 -0.051 0.000 2.512 120 I HA -0.067 4.103 4.170 -0.001 0.000 0.247 120 I C 2.566 178.634 176.117 -0.081 0.000 1.094 120 I CA 0.768 62.015 61.300 -0.089 0.000 1.427 120 I CB -0.382 37.573 38.000 -0.074 0.000 1.149 120 I HN -0.204 nan 8.210 nan 0.000 0.438 121 L N 0.117 121.304 121.223 -0.060 0.000 2.202 121 L HA 0.350 4.690 4.340 -0.001 0.000 0.205 121 L C 1.093 177.928 176.870 -0.058 0.000 1.083 121 L CA 0.505 55.307 54.840 -0.063 0.000 0.790 121 L CB -0.722 41.288 42.059 -0.081 0.000 0.942 121 L HN 0.436 nan 8.230 nan 0.000 0.452 122 G N 0.179 108.952 108.800 -0.044 0.000 2.462 122 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.685 122 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.685 122 G C -0.857 173.939 174.900 -0.173 0.000 1.295 122 G CA -0.988 44.088 45.100 -0.040 0.000 0.941 122 G HN -0.022 nan 8.290 nan 0.000 0.554 123 L N 2.248 123.306 121.223 -0.276 0.000 2.453 123 L HA 0.278 4.618 4.340 -0.001 0.000 0.272 123 L C -1.157 175.475 176.870 -0.396 0.000 1.182 123 L CA -1.230 53.289 54.840 -0.536 0.000 0.858 123 L CB 0.560 42.266 42.059 -0.587 0.000 1.120 123 L HN 0.454 nan 8.230 nan 0.000 0.474 124 P HA 0.079 nan 4.420 nan 0.000 0.264 124 P C -2.500 174.559 177.300 -0.403 0.000 1.193 124 P CA -0.943 61.884 63.100 -0.456 0.000 0.763 124 P CB -0.003 31.451 31.700 -0.411 0.000 0.810 125 P HA 0.053 nan 4.420 nan 0.000 0.274 125 P C 0.935 177.977 177.300 -0.431 0.000 1.231 125 P CA -0.083 62.759 63.100 -0.429 0.000 0.790 125 P CB 0.382 31.795 31.700 -0.479 0.000 0.951 126 T N 0.314 114.736 114.554 -0.220 0.000 2.680 126 T HA -0.184 4.166 4.350 -0.001 0.000 0.268 126 T C 1.533 176.191 174.700 -0.070 0.000 1.033 126 T CA 1.884 63.912 62.100 -0.119 0.000 1.152 126 T CB -0.704 68.145 68.868 -0.031 0.000 0.859 126 T HN 0.655 nan 8.240 nan 0.000 0.452 127 W N 0.281 121.559 121.300 -0.037 0.000 2.467 127 W HA -0.011 4.648 4.660 -0.001 0.000 0.275 127 W C 1.938 178.395 176.519 -0.104 0.000 1.239 127 W CA 0.185 57.504 57.345 -0.043 0.000 1.266 127 W CB -1.092 28.346 29.460 -0.035 0.000 1.112 127 W HN 0.244 nan 8.180 nan 0.000 0.576 128 Y N 3.814 123.565 120.300 -0.915 0.000 2.314 128 Y HA -0.107 4.443 4.550 -0.001 0.000 0.293 128 Y C 2.273 177.966 175.900 -0.345 0.000 1.129 128 Y CA 2.598 60.122 58.100 -0.959 0.000 1.201 128 Y CB -0.193 37.573 38.460 -1.156 0.000 0.999 128 Y HN -0.009 nan 8.280 nan 0.000 0.541 129 K N 0.199 120.559 120.400 -0.067 0.000 2.410 129 K HA 0.213 4.532 4.320 -0.001 0.000 0.200 129 K C 0.424 177.020 176.600 -0.008 0.000 1.023 129 K CA 0.342 56.636 56.287 0.012 0.000 1.149 129 K CB -0.012 32.488 32.500 -0.000 0.000 0.859 129 K HN 0.163 nan 8.250 nan 0.000 0.514 130 S N 0.143 115.854 115.700 0.019 0.000 2.580 130 S HA 0.160 4.630 4.470 -0.001 0.000 0.274 130 S C 0.740 175.436 174.600 0.160 0.000 1.329 130 S CA -0.768 57.437 58.200 0.008 0.000 1.036 130 S CB 0.207 63.460 63.200 0.089 0.000 0.919 130 S HN 0.096 nan 8.310 nan 0.000 0.515 131 F N 2.002 121.992 119.950 0.065 0.000 2.161 131 F HA -0.069 4.457 4.527 -0.001 0.000 0.300 131 F C 2.580 178.412 175.800 0.053 0.000 1.089 131 F CA 1.394 59.423 58.000 0.048 0.000 1.282 131 F CB -0.990 38.028 39.000 0.031 0.000 1.010 131 F HN 0.751 nan 8.300 nan 0.000 0.485 132 E N -0.643 119.712 120.200 0.258 0.000 2.106 132 E HA -0.270 4.080 4.350 -0.001 0.000 0.192 132 E C 2.194 178.880 176.600 0.143 0.000 0.984 132 E CA 1.322 57.822 56.400 0.166 0.000 0.806 132 E CB -1.446 28.335 29.700 0.134 0.000 0.750 132 E HN 0.497 nan 8.360 nan 0.000 0.458 133 Y N 2.250 122.603 120.300 0.089 0.000 2.184 133 Y HA -0.044 4.506 4.550 -0.001 0.000 0.290 133 Y C 2.531 178.430 175.900 -0.001 0.000 1.129 133 Y CA 1.706 59.842 58.100 0.060 0.000 1.144 133 Y CB -0.014 38.510 38.460 0.106 0.000 0.995 133 Y HN -0.143 nan 8.280 nan 0.000 0.513 134 R N -0.139 120.461 120.500 0.168 0.000 2.105 134 R HA -0.175 4.164 4.340 -0.001 0.000 0.239 134 R C 2.429 178.718 176.300 -0.019 0.000 1.135 134 R CA 1.384 57.526 56.100 0.070 0.000 0.967 134 R CB -0.545 29.836 30.300 0.135 0.000 0.861 134 R HN 0.439 nan 8.270 nan 0.000 0.442 135 A N 0.780 123.600 122.820 0.000 0.000 1.903 135 A HA -0.040 4.280 4.320 -0.001 0.000 0.213 135 A C 2.034 179.574 177.584 -0.073 0.000 1.185 135 A CA 0.737 52.754 52.037 -0.033 0.000 0.628 135 A CB -0.109 18.884 19.000 -0.010 0.000 0.830 135 A HN 0.139 nan 8.150 nan 0.000 0.446 136 R N -0.438 120.006 120.500 -0.093 0.000 2.062 136 R HA -0.019 4.321 4.340 -0.001 0.000 0.226 136 R C 1.971 178.163 176.300 -0.179 0.000 1.125 136 R CA 1.311 57.341 56.100 -0.116 0.000 0.966 136 R CB -0.699 29.550 30.300 -0.086 0.000 0.861 136 R HN 0.348 nan 8.270 nan 0.000 0.433 137 V N 1.357 121.078 119.914 -0.321 0.000 2.546 137 V HA -0.214 3.906 4.120 -0.001 0.000 0.254 137 V C 2.379 178.342 176.094 -0.219 0.000 1.076 137 V CA 1.552 63.636 62.300 -0.359 0.000 1.087 137 V CB -0.525 30.872 31.823 -0.710 0.000 0.674 137 V HN 0.112 nan 8.190 nan 0.000 0.470 138 V N -0.461 119.346 119.914 -0.178 0.000 2.453 138 V HA -0.161 3.958 4.120 -0.001 0.000 0.247 138 V C 2.468 178.503 176.094 -0.098 0.000 1.048 138 V CA 2.185 64.412 62.300 -0.121 0.000 1.049 138 V CB -0.644 31.122 31.823 -0.095 0.000 0.672 138 V HN 0.463 nan 8.190 nan 0.000 0.457 139 R N 0.802 121.247 120.500 -0.093 0.000 2.075 139 R HA 0.007 4.346 4.340 -0.001 0.000 0.220 139 R C 0.903 177.162 176.300 -0.069 0.000 1.118 139 R CA 0.986 57.042 56.100 -0.072 0.000 0.986 139 R CB 0.342 30.605 30.300 -0.062 0.000 0.884 139 R HN 0.713 nan 8.270 nan 0.000 0.439 140 E N -0.385 119.768 120.200 -0.077 0.000 3.303 140 E HA 0.231 4.581 4.350 -0.001 0.000 0.215 140 E C -2.533 174.021 176.600 -0.076 0.000 1.181 140 E CA -1.966 54.394 56.400 -0.066 0.000 0.998 140 E CB 1.792 31.459 29.700 -0.054 0.000 1.312 140 E HN 0.092 nan 8.360 nan 0.000 0.412 141 P HA -0.175 nan 4.420 nan 0.000 0.214 141 P C 1.410 178.683 177.300 -0.045 0.000 1.163 141 P CA 0.830 63.887 63.100 -0.071 0.000 0.883 141 P CB 0.234 31.899 31.700 -0.058 0.000 0.788 142 R N 0.572 121.051 120.500 -0.036 0.000 2.096 142 R HA -0.168 4.171 4.340 -0.001 0.000 0.240 142 R C 2.229 178.514 176.300 -0.025 0.000 1.139 142 R CA 1.929 58.014 56.100 -0.025 0.000 0.952 142 R CB -1.053 29.233 30.300 -0.023 0.000 0.854 142 R HN 0.040 nan 8.270 nan 0.000 0.436 143 K N -0.784 119.597 120.400 -0.031 0.000 2.025 143 K HA -0.065 4.254 4.320 -0.001 0.000 0.207 143 K C 1.816 178.399 176.600 -0.030 0.000 1.049 143 K CA 1.473 57.743 56.287 -0.029 0.000 0.933 143 K CB 0.004 32.486 32.500 -0.030 0.000 0.714 143 K HN 0.057 nan 8.250 nan 0.000 0.438 144 V N 1.711 121.601 119.914 -0.040 0.000 2.295 144 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 144 V C 2.363 178.444 176.094 -0.021 0.000 1.049 144 V CA 1.344 63.622 62.300 -0.037 0.000 1.024 144 V CB -0.420 31.359 31.823 -0.075 0.000 0.648 144 V HN 0.356 nan 8.190 nan 0.000 0.447 145 L N 0.947 122.160 121.223 -0.015 0.000 2.017 145 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 145 L C 2.829 179.688 176.870 -0.018 0.000 1.073 145 L CA 2.647 57.484 54.840 -0.005 0.000 0.745 145 L CB -1.476 40.588 42.059 0.007 0.000 0.894 145 L HN 0.653 nan 8.230 nan 0.000 0.432 146 S N -0.729 114.960 115.700 -0.018 0.000 2.370 146 S HA -0.218 4.252 4.470 -0.001 0.000 0.226 146 S C 1.686 176.271 174.600 -0.025 0.000 1.033 146 S CA 1.214 59.402 58.200 -0.019 0.000 1.011 146 S CB -0.491 62.699 63.200 -0.017 0.000 0.852 146 S HN 0.473 nan 8.310 nan 0.000 0.457 147 E N 0.920 121.103 120.200 -0.028 0.000 2.110 147 E HA -0.037 4.313 4.350 -0.001 0.000 0.193 147 E C 2.098 178.669 176.600 -0.049 0.000 0.988 147 E CA 1.330 57.711 56.400 -0.032 0.000 0.804 147 E CB -0.291 29.393 29.700 -0.027 0.000 0.745 147 E HN 0.576 nan 8.360 nan 0.000 0.458 148 M N -1.199 118.363 119.600 -0.063 0.000 2.394 148 M HA -0.008 4.472 4.480 -0.001 0.000 0.264 148 M C 1.276 177.525 176.300 -0.085 0.000 1.073 148 M CA 1.228 56.465 55.300 -0.105 0.000 1.111 148 M CB 0.569 33.079 32.600 -0.149 0.000 1.401 148 M HN 0.369 nan 8.290 nan 0.000 0.448 149 G N -0.271 108.497 108.800 -0.053 0.000 2.227 149 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.168 149 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.168 149 G C 0.035 174.921 174.900 -0.024 0.000 1.006 149 G CA -0.358 44.719 45.100 -0.038 0.000 0.684 149 G HN 0.340 nan 8.290 nan 0.000 0.489 150 T N 1.908 116.450 114.554 -0.020 0.000 2.821 150 T HA 0.521 4.871 4.350 -0.001 0.000 0.307 150 T C -0.380 174.318 174.700 -0.003 0.000 1.034 150 T CA -0.300 61.797 62.100 -0.005 0.000 0.953 150 T CB 1.582 70.454 68.868 0.007 0.000 0.968 150 T HN 0.303 nan 8.240 nan 0.000 0.462 151 E N 3.140 123.338 120.200 -0.003 0.000 2.115 151 E HA 0.368 4.717 4.350 -0.001 0.000 0.282 151 E C -0.463 176.137 176.600 -0.000 0.000 0.987 151 E CA -0.401 55.997 56.400 -0.004 0.000 0.797 151 E CB 1.326 31.022 29.700 -0.007 0.000 1.086 151 E HN 0.547 nan 8.360 nan 0.000 0.397 152 I N 2.879 123.449 120.570 0.000 0.000 2.339 152 I HA 0.261 4.431 4.170 -0.001 0.000 0.290 152 I C 0.476 176.592 176.117 -0.002 0.000 0.994 152 I CA -0.599 60.703 61.300 0.003 0.000 1.191 152 I CB 1.481 39.485 38.000 0.007 0.000 1.343 152 I HN 0.531 nan 8.210 nan 0.000 0.458 153 A N 4.300 127.118 122.820 -0.002 0.000 2.507 153 A HA 0.094 4.414 4.320 -0.001 0.000 0.235 153 A C 1.285 178.866 177.584 -0.005 0.000 1.070 153 A CA 0.068 52.102 52.037 -0.004 0.000 0.768 153 A CB 0.162 19.159 19.000 -0.004 0.000 1.011 153 A HN 0.809 nan 8.150 nan 0.000 0.502 154 S N 0.322 116.018 115.700 -0.006 0.000 2.474 154 S HA -0.106 4.363 4.470 -0.001 0.000 0.235 154 S C 1.225 175.820 174.600 -0.007 0.000 0.997 154 S CA 1.169 59.364 58.200 -0.008 0.000 0.949 154 S CB -0.265 62.930 63.200 -0.009 0.000 0.766 154 S HN 0.895 nan 8.310 nan 0.000 0.517 155 D N 0.609 121.006 120.400 -0.005 0.000 2.340 155 D HA -0.001 4.638 4.640 -0.001 0.000 0.220 155 D C -0.028 176.270 176.300 -0.002 0.000 1.039 155 D CA 0.090 54.087 54.000 -0.004 0.000 0.866 155 D CB 0.071 40.869 40.800 -0.004 0.000 0.913 155 D HN 0.261 nan 8.370 nan 0.000 0.523 156 I N 1.866 122.435 120.570 -0.002 0.000 2.312 156 I HA 0.206 4.376 4.170 -0.001 0.000 0.290 156 I C 0.479 176.596 176.117 -0.001 0.000 1.008 156 I CA -1.116 60.185 61.300 0.002 0.000 1.226 156 I CB 1.011 39.014 38.000 0.006 0.000 1.371 156 I HN -0.004 nan 8.210 nan 0.000 0.468 157 E N 6.798 126.998 120.200 -0.001 0.000 2.338 157 E HA 0.316 4.666 4.350 -0.001 0.000 0.272 157 E C -0.931 175.664 176.600 -0.009 0.000 1.029 157 E CA -0.357 56.038 56.400 -0.009 0.000 0.872 157 E CB 0.993 30.687 29.700 -0.010 0.000 1.015 157 E HN 0.473 nan 8.360 nan 0.000 0.417 158 I N 4.822 125.380 120.570 -0.020 0.000 2.339 158 I HA 0.314 4.483 4.170 -0.001 0.000 0.290 158 I C 0.090 176.173 176.117 -0.055 0.000 0.994 158 I CA -0.624 60.663 61.300 -0.023 0.000 1.191 158 I CB 1.464 39.451 38.000 -0.022 0.000 1.343 158 I HN 0.402 nan 8.210 nan 0.000 0.458 159 R N 5.362 125.822 120.500 -0.068 0.000 2.343 159 R HA 0.591 4.930 4.340 -0.001 0.000 0.320 159 R C -1.479 174.700 176.300 -0.202 0.000 0.956 159 R CA -0.454 55.544 56.100 -0.170 0.000 0.836 159 R CB 1.576 31.760 30.300 -0.194 0.000 1.151 159 R HN 0.435 nan 8.270 nan 0.000 0.450 160 V N 5.786 125.554 119.914 -0.243 0.000 2.370 160 V HA 0.302 4.422 4.120 -0.001 0.000 0.279 160 V C -0.848 175.060 176.094 -0.310 0.000 1.029 160 V CA -0.593 61.600 62.300 -0.179 0.000 0.870 160 V CB 1.106 32.859 31.823 -0.117 0.000 0.984 160 V HN 0.659 nan 8.190 nan 0.000 0.451 161 Y N 2.390 122.604 120.300 -0.144 0.000 2.341 161 Y HA 0.393 4.942 4.550 -0.001 0.000 0.340 161 Y C 0.330 176.137 175.900 -0.156 0.000 0.997 161 Y CA -0.623 57.310 58.100 -0.278 0.000 1.149 161 Y CB 1.137 39.198 38.460 -0.666 0.000 1.171 161 Y HN 0.571 nan 8.280 nan 0.000 0.494 162 D N 2.617 123.037 120.400 0.033 0.000 2.412 162 D HA 0.107 4.747 4.640 -0.001 0.000 0.224 162 D C -0.429 175.967 176.300 0.160 0.000 1.093 162 D CA -0.410 53.638 54.000 0.080 0.000 0.850 162 D CB 0.648 41.469 40.800 0.035 0.000 1.046 162 D HN 0.526 nan 8.370 nan 0.000 0.507 163 T N 1.097 115.784 114.554 0.222 0.000 2.840 163 T HA 0.146 4.495 4.350 -0.001 0.000 0.276 163 T C 1.315 176.112 174.700 0.161 0.000 0.912 163 T CA -0.355 61.910 62.100 0.275 0.000 1.116 163 T CB 0.260 69.300 68.868 0.287 0.000 0.895 163 T HN 0.344 nan 8.240 nan 0.000 0.570 164 T N 1.349 115.983 114.554 0.133 0.000 3.004 164 T HA 0.448 4.798 4.350 -0.001 0.000 0.243 164 T C 1.524 176.246 174.700 0.037 0.000 1.020 164 T CA 0.216 62.359 62.100 0.073 0.000 1.145 164 T CB -0.169 68.735 68.868 0.059 0.000 0.876 164 T HN 0.719 nan 8.240 nan 0.000 0.449 165 A N 1.570 124.407 122.820 0.028 0.000 3.176 165 A HA 0.590 4.909 4.320 -0.001 0.000 0.182 165 A C 1.574 179.123 177.584 -0.057 0.000 2.036 165 A CA 0.044 52.066 52.037 -0.025 0.000 0.938 165 A CB -0.233 18.737 19.000 -0.049 0.000 1.909 165 A HN 0.278 nan 8.150 nan 0.000 0.760 166 E N -0.807 119.326 120.200 -0.112 0.000 2.442 166 E HA 0.109 4.458 4.350 -0.001 0.000 0.195 166 E C -0.094 176.414 176.600 -0.153 0.000 1.030 166 E CA 0.239 56.557 56.400 -0.136 0.000 0.869 166 E CB -0.188 29.420 29.700 -0.152 0.000 0.857 166 E HN 0.554 nan 8.360 nan 0.000 0.505 167 T N 2.126 116.565 114.554 -0.191 0.000 2.888 167 T HA 0.194 4.544 4.350 -0.001 0.000 0.301 167 T C -0.002 174.530 174.700 -0.280 0.000 1.001 167 T CA -0.075 61.881 62.100 -0.239 0.000 1.147 167 T CB 0.503 69.159 68.868 -0.352 0.000 0.931 167 T HN -0.071 nan 8.240 nan 0.000 0.541 168 R N 2.759 123.094 120.500 -0.275 0.000 2.343 168 R HA 0.370 4.709 4.340 -0.001 0.000 0.320 168 R C -0.922 175.212 176.300 -0.275 0.000 0.956 168 R CA -0.536 55.445 56.100 -0.198 0.000 0.836 168 R CB 1.023 31.238 30.300 -0.142 0.000 1.151 168 R HN 0.611 nan 8.270 nan 0.000 0.450 169 Y N 1.555 121.828 120.300 -0.045 0.000 2.432 169 Y HA 0.561 5.111 4.550 -0.001 0.000 0.322 169 Y C 0.814 176.673 175.900 -0.069 0.000 1.246 169 Y CA -0.679 57.370 58.100 -0.085 0.000 1.268 169 Y CB 1.505 39.886 38.460 -0.133 0.000 1.276 169 Y HN 0.304 nan 8.280 nan 0.000 0.499 170 M N 1.253 120.912 119.600 0.098 0.000 2.365 170 M HA 0.540 5.020 4.480 -0.001 0.000 0.287 170 M C -2.300 174.019 176.300 0.032 0.000 1.154 170 M CA -0.760 54.561 55.300 0.035 0.000 0.941 170 M CB 1.651 34.238 32.600 -0.022 0.000 1.704 170 M HN 0.416 nan 8.290 nan 0.000 0.479 171 V N 4.829 124.767 119.914 0.041 0.000 2.439 171 V HA 0.388 4.507 4.120 -0.001 0.000 0.282 171 V C -0.315 175.795 176.094 0.027 0.000 1.039 171 V CA -0.645 61.686 62.300 0.052 0.000 0.913 171 V CB 1.626 33.505 31.823 0.094 0.000 0.983 171 V HN 0.776 nan 8.190 nan 0.000 0.460 172 L N 7.780 129.024 121.223 0.035 0.000 2.314 172 L HA 0.424 4.764 4.340 -0.001 0.000 0.275 172 L C -2.220 174.731 176.870 0.135 0.000 1.068 172 L CA -1.685 53.170 54.840 0.025 0.000 0.894 172 L CB 1.499 43.568 42.059 0.017 0.000 1.275 172 L HN 0.494 nan 8.230 nan 0.000 0.432 173 P HA -0.045 nan 4.420 nan 0.000 0.271 173 P C -0.742 176.827 177.300 0.447 0.000 1.233 173 P CA -0.113 63.163 63.100 0.294 0.000 0.795 173 P CB 0.426 32.329 31.700 0.338 0.000 0.936 174 Q N 0.994 120.960 119.800 0.277 0.000 2.340 174 Q HA 0.153 4.493 4.340 -0.001 0.000 0.249 174 Q C 0.213 176.182 176.000 -0.051 0.000 0.957 174 Q CA -0.051 55.834 55.803 0.135 0.000 0.882 174 Q CB 0.672 29.433 28.738 0.039 0.000 1.235 174 Q HN 0.320 nan 8.270 nan 0.000 0.439 175 R N 3.919 124.160 120.500 -0.431 0.000 2.248 175 R HA 0.197 4.537 4.340 -0.001 0.000 0.328 175 R C -1.957 173.996 176.300 -0.578 0.000 1.067 175 R CA -1.275 54.197 56.100 -1.047 0.000 0.924 175 R CB 0.379 29.942 30.300 -1.228 0.000 1.013 175 R HN 0.313 nan 8.270 nan 0.000 0.454 176 P HA -0.021 nan 4.420 nan 0.000 0.262 176 P C 0.094 177.179 177.300 -0.359 0.000 1.199 176 P CA 0.157 63.051 63.100 -0.342 0.000 0.763 176 P CB 1.350 32.869 31.700 -0.302 0.000 0.790 177 A N 4.648 127.311 122.820 -0.261 0.000 1.986 177 A HA -0.155 4.165 4.320 -0.001 0.000 0.220 177 A C 2.298 179.726 177.584 -0.260 0.000 1.171 177 A CA 2.006 53.906 52.037 -0.229 0.000 0.640 177 A CB -1.535 17.372 19.000 -0.155 0.000 0.811 177 A HN 0.623 nan 8.150 nan 0.000 0.451 178 G N -0.449 108.177 108.800 -0.291 0.000 2.498 178 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.219 178 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.219 178 G C 1.017 175.598 174.900 -0.532 0.000 1.119 178 G CA 1.282 46.191 45.100 -0.318 0.000 0.766 178 G HN 0.780 nan 8.290 nan 0.000 0.552 179 T N 0.499 114.619 114.554 -0.724 0.000 3.688 179 T HA 0.398 4.747 4.350 -0.001 0.000 0.307 179 T C 0.124 174.523 174.700 -0.501 0.000 1.382 179 T CA -0.555 60.890 62.100 -1.091 0.000 1.136 179 T CB 0.023 68.285 68.868 -1.009 0.000 1.207 179 T HN 0.546 nan 8.240 nan 0.000 0.854 180 E N 1.578 121.612 120.200 -0.277 0.000 1.858 180 E HA 0.451 4.800 4.350 -0.001 0.000 0.267 180 E C 1.082 177.749 176.600 0.112 0.000 1.215 180 E CA -0.838 55.535 56.400 -0.046 0.000 0.952 180 E CB -0.498 29.204 29.700 0.003 0.000 1.058 180 E HN 0.663 nan 8.360 nan 0.000 0.407 181 G N 2.611 111.470 108.800 0.099 0.000 2.272 181 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.280 181 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.280 181 G C -0.555 174.528 174.900 0.304 0.000 1.067 181 G CA -0.348 44.851 45.100 0.165 0.000 0.902 181 G HN 0.453 nan 8.290 nan 0.000 0.500 182 W N 0.904 122.217 121.300 0.022 0.000 2.161 182 W HA 0.603 5.263 4.660 -0.001 0.000 0.344 182 W C 1.295 177.845 176.519 0.051 0.000 1.262 182 W CA -0.463 56.903 57.345 0.035 0.000 1.270 182 W CB 0.705 30.189 29.460 0.040 0.000 1.126 182 W HN 0.628 nan 8.180 nan 0.000 0.598 183 S N 0.545 116.355 115.700 0.183 0.000 2.601 183 S HA 0.093 4.563 4.470 -0.001 0.000 0.271 183 S C 0.837 175.533 174.600 0.161 0.000 1.305 183 S CA -0.548 57.725 58.200 0.121 0.000 1.022 183 S CB 1.434 64.654 63.200 0.033 0.000 0.940 183 S HN 0.606 nan 8.310 nan 0.000 0.525 184 Q N 0.921 120.804 119.800 0.137 0.000 2.152 184 Q HA -0.226 4.114 4.340 -0.001 0.000 0.206 184 Q C 1.749 177.822 176.000 0.123 0.000 0.985 184 Q CA 2.158 58.047 55.803 0.143 0.000 0.863 184 Q CB -0.219 28.578 28.738 0.099 0.000 0.904 184 Q HN 0.921 nan 8.270 nan 0.000 0.422 185 E N -0.236 120.013 120.200 0.081 0.000 2.077 185 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 185 E C 2.125 178.765 176.600 0.066 0.000 0.989 185 E CA 1.352 57.786 56.400 0.056 0.000 0.800 185 E CB -0.019 29.694 29.700 0.021 0.000 0.746 185 E HN 0.459 nan 8.360 nan 0.000 0.452 186 Q N 0.358 120.195 119.800 0.062 0.000 2.083 186 Q HA -0.082 4.257 4.340 -0.001 0.000 0.198 186 Q C 2.364 178.524 176.000 0.267 0.000 0.969 186 Q CA 0.852 56.687 55.803 0.054 0.000 0.838 186 Q CB -0.048 28.591 28.738 -0.165 0.000 0.900 186 Q HN 0.299 nan 8.270 nan 0.000 0.436 187 L N 0.936 122.379 121.223 0.367 0.000 2.127 187 L HA -0.228 4.112 4.340 -0.001 0.000 0.211 187 L C 2.696 179.760 176.870 0.324 0.000 1.089 187 L CA 0.923 56.035 54.840 0.454 0.000 0.757 187 L CB -0.536 41.820 42.059 0.495 0.000 0.899 187 L HN 0.351 nan 8.230 nan 0.000 0.434 188 Q N 0.968 120.889 119.800 0.201 0.000 2.170 188 Q HA -0.235 4.104 4.340 -0.001 0.000 0.203 188 Q C 1.757 177.826 176.000 0.115 0.000 0.976 188 Q CA 1.756 57.629 55.803 0.117 0.000 0.858 188 Q CB 0.054 28.837 28.738 0.076 0.000 0.907 188 Q HN 0.634 nan 8.270 nan 0.000 0.433 189 E N -0.144 120.140 120.200 0.139 0.000 2.208 189 E HA -0.079 4.271 4.350 -0.001 0.000 0.193 189 E C 2.095 178.787 176.600 0.153 0.000 0.988 189 E CA 0.809 57.281 56.400 0.121 0.000 0.828 189 E CB -0.030 29.734 29.700 0.107 0.000 0.763 189 E HN 0.419 nan 8.360 nan 0.000 0.478 190 I N 0.970 121.672 120.570 0.221 0.000 2.286 190 I HA -0.118 4.052 4.170 -0.001 0.000 0.245 190 I C 0.843 177.075 176.117 0.192 0.000 1.104 190 I CA 0.407 61.843 61.300 0.228 0.000 1.397 190 I CB -0.010 38.165 38.000 0.292 0.000 1.072 190 I HN -0.129 nan 8.210 nan 0.000 0.417 191 V N 2.703 122.726 119.914 0.183 0.000 2.377 191 V HA 0.011 4.131 4.120 -0.001 0.000 0.254 191 V C 0.553 176.691 176.094 0.073 0.000 1.060 191 V CA 0.351 62.719 62.300 0.113 0.000 1.068 191 V CB -0.283 31.539 31.823 -0.002 0.000 1.113 191 V HN 0.306 nan 8.190 nan 0.000 0.484 192 T N 3.303 117.908 114.554 0.084 0.000 2.881 192 T HA 0.231 4.581 4.350 -0.001 0.000 0.278 192 T C 1.305 176.044 174.700 0.065 0.000 0.982 192 T CA -0.437 61.706 62.100 0.070 0.000 0.989 192 T CB 1.217 70.132 68.868 0.079 0.000 1.058 192 T HN 0.767 nan 8.240 nan 0.000 0.529 193 K N 0.763 121.201 120.400 0.063 0.000 2.074 193 K HA -0.169 4.150 4.320 -0.001 0.000 0.209 193 K C 1.550 178.214 176.600 0.108 0.000 1.048 193 K CA 2.269 58.594 56.287 0.063 0.000 0.926 193 K CB -0.167 32.369 32.500 0.059 0.000 0.713 193 K HN 0.600 nan 8.250 nan 0.000 0.444 194 D N 0.231 120.721 120.400 0.150 0.000 2.178 194 D HA -0.149 4.490 4.640 -0.001 0.000 0.201 194 D C 1.975 178.372 176.300 0.161 0.000 0.980 194 D CA 1.301 55.421 54.000 0.200 0.000 0.842 194 D CB -0.143 40.751 40.800 0.157 0.000 0.948 194 D HN 0.395 nan 8.370 nan 0.000 0.472 195 C N 0.666 120.039 119.300 0.121 0.000 2.440 195 C HA -0.042 4.418 4.460 -0.001 0.000 0.278 195 C C 2.896 177.949 174.990 0.105 0.000 1.295 195 C CA 0.032 59.120 59.018 0.116 0.000 1.738 195 C CB -1.116 26.693 27.740 0.114 0.000 1.987 195 C HN 0.351 nan 8.230 nan 0.000 0.492 196 L N 0.598 121.869 121.223 0.079 0.000 2.141 196 L HA -0.086 4.254 4.340 -0.001 0.000 0.209 196 L C 2.305 179.227 176.870 0.086 0.000 1.094 196 L CA 1.461 56.332 54.840 0.052 0.000 0.763 196 L CB -0.519 41.547 42.059 0.012 0.000 0.908 196 L HN 0.350 nan 8.230 nan 0.000 0.437 197 I N -0.421 120.227 120.570 0.130 0.000 2.761 197 I HA -0.033 4.137 4.170 -0.001 0.000 0.261 197 I C 1.592 177.853 176.117 0.240 0.000 1.198 197 I CA 0.850 62.266 61.300 0.193 0.000 1.482 197 I CB -0.352 37.809 38.000 0.269 0.000 1.100 197 I HN 0.480 nan 8.210 nan 0.000 0.445 198 G N 0.622 109.543 108.800 0.201 0.000 2.141 198 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.231 198 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.231 198 G C 0.715 175.731 174.900 0.193 0.000 0.984 198 G CA 0.269 45.481 45.100 0.187 0.000 0.660 198 G HN 0.194 nan 8.290 nan 0.000 0.525 199 V N -0.221 119.825 119.914 0.219 0.000 3.174 199 V HA 0.599 4.719 4.120 -0.001 0.000 0.254 199 V C 1.573 177.724 176.094 0.096 0.000 1.120 199 V CA 2.048 64.456 62.300 0.181 0.000 1.114 199 V CB 0.410 32.367 31.823 0.224 0.000 0.756 199 V HN 1.212 nan 8.190 nan 0.000 0.467 200 A N -0.481 122.400 122.820 0.101 0.000 2.430 200 A HA 0.795 5.115 4.320 -0.001 0.000 0.300 200 A C -0.950 176.684 177.584 0.084 0.000 1.124 200 A CA -0.556 51.523 52.037 0.070 0.000 0.766 200 A CB 1.460 20.496 19.000 0.061 0.000 1.328 200 A HN 0.161 nan 8.150 nan 0.000 0.424 201 I N 1.402 122.013 120.570 0.068 0.000 2.404 201 I HA 0.326 4.496 4.170 -0.001 0.000 0.293 201 I C -2.285 173.879 176.117 0.078 0.000 0.992 201 I CA -2.102 59.243 61.300 0.075 0.000 1.149 201 I CB 2.098 40.128 38.000 0.050 0.000 1.315 201 I HN 0.395 nan 8.210 nan 0.000 0.446 202 P HA 0.095 nan 4.420 nan 0.000 0.263 202 P C -1.192 176.140 177.300 0.053 0.000 1.195 202 P CA 0.092 63.265 63.100 0.122 0.000 0.762 202 P CB 0.348 32.179 31.700 0.218 0.000 0.799 203 Q N 1.107 120.937 119.800 0.050 0.000 2.394 203 Q HA 0.417 4.757 4.340 -0.001 0.000 0.273 203 Q C -0.946 175.070 176.000 0.027 0.000 1.089 203 Q CA -1.195 54.617 55.803 0.015 0.000 0.812 203 Q CB 2.358 31.108 28.738 0.021 0.000 1.353 203 Q HN 0.126 nan 8.270 nan 0.000 0.438 204 V N 3.307 123.213 119.914 -0.013 0.000 2.415 204 V HA 0.123 4.242 4.120 -0.001 0.000 0.267 204 V C -2.118 174.034 176.094 0.097 0.000 1.042 204 V CA -1.176 61.140 62.300 0.027 0.000 1.000 204 V CB -0.052 31.729 31.823 -0.069 0.000 1.015 204 V HN 0.627 nan 8.190 nan 0.000 0.478 205 P HA 0.111 nan 4.420 nan 0.000 0.263 205 P C 0.165 177.537 177.300 0.119 0.000 1.345 205 P CA 0.166 63.338 63.100 0.120 0.000 1.119 205 P CB -0.250 31.526 31.700 0.127 0.000 1.363 206 T N 2.619 117.226 114.554 0.088 0.000 3.945 206 T HA 0.292 4.641 4.350 -0.001 0.000 0.306 206 T C 0.663 175.397 174.700 0.056 0.000 1.475 206 T CA -0.355 61.792 62.100 0.078 0.000 1.177 206 T CB -0.564 68.341 68.868 0.061 0.000 1.272 206 T HN 0.134 nan 8.240 nan 0.000 0.930 207 V N 0.000 119.947 119.914 0.055 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 207 V CA 0.000 62.323 62.300 0.039 0.000 1.235 207 V CB 0.000 31.845 31.823 0.037 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556