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 3ppi_1_C DATA FIRST_RESID 2 DATA SEQUENCE TIKQFEGASA IVSGGAGGLG EATVRRLHAD GLGVVIADLA AEKGKALADE DATA SEQUENCE LGNRAEFVST NVTSEDSVLA AIEAANQLGR LRYAVVAHGG XXVAQRIVQR DATA SEQUENCE DGSPADMGGF TKTIDLYLNG TYNVARLVAA SIAAAEPREN GERGALVLTA DATA SEQUENCE SIAGYEGQIG QTAYAAAKAG VIGLTIAAAR DLSSAGIRVN TIAPGTMKTP DATA SEQUENCE IMEXXXEEAL AKFAANIPFP KRLGTPDEFA DAAAFLLTNG YINGEVMRLD DATA SEQUENCE GAQRFTPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.707 174.700 0.012 0.000 1.109 2 T CA 0.000 62.121 62.100 0.036 0.000 1.349 2 T CB 0.000 68.898 68.868 0.050 0.000 0.612 3 I N 1.359 121.917 120.570 -0.020 0.000 2.754 3 I HA 0.397 4.567 4.170 0.001 0.000 0.285 3 I C 1.581 177.621 176.117 -0.128 0.000 1.166 3 I CA -0.328 60.889 61.300 -0.137 0.000 1.417 3 I CB 0.953 38.758 38.000 -0.324 0.000 1.382 3 I HN 0.528 nan 8.210 nan 0.000 0.588 4 K N 3.984 124.312 120.400 -0.120 0.000 2.063 4 K HA -0.212 4.109 4.320 0.001 0.000 0.208 4 K C 1.840 178.424 176.600 -0.027 0.000 1.048 4 K CA 2.230 58.484 56.287 -0.056 0.000 0.928 4 K CB -0.203 32.266 32.500 -0.052 0.000 0.713 4 K HN 0.822 nan 8.250 nan 0.000 0.442 5 Q N -1.040 118.692 119.800 -0.113 0.000 2.234 5 Q HA -0.074 4.266 4.340 0.001 0.000 0.206 5 Q C 1.198 177.375 176.000 0.295 0.000 0.980 5 Q CA 1.256 57.063 55.803 0.007 0.000 0.869 5 Q CB -0.072 28.572 28.738 -0.157 0.000 0.912 5 Q HN 0.255 nan 8.270 nan 0.000 0.436 6 F N 0.484 120.465 119.950 0.052 0.000 2.765 6 F HA 0.172 4.700 4.527 0.001 0.000 0.302 6 F C 0.591 176.431 175.800 0.066 0.000 1.111 6 F CA -0.583 57.460 58.000 0.071 0.000 1.359 6 F CB -0.596 38.394 39.000 -0.017 0.000 1.097 6 F HN 0.076 nan 8.300 nan 0.000 0.577 7 E N 0.352 120.681 120.200 0.214 0.000 2.417 7 E HA 0.286 4.636 4.350 0.001 0.000 0.261 7 E C 1.429 178.096 176.600 0.112 0.000 1.000 7 E CA 0.878 57.353 56.400 0.125 0.000 0.919 7 E CB 0.208 29.953 29.700 0.075 0.000 0.955 7 E HN 0.461 nan 8.360 nan 0.000 0.455 8 G N 2.411 111.259 108.800 0.080 0.000 2.189 8 G HA2 -0.324 3.637 3.960 0.001 0.000 0.267 8 G HA3 -0.324 3.637 3.960 0.001 0.000 0.267 8 G C 0.219 175.154 174.900 0.059 0.000 0.975 8 G CA 0.292 45.426 45.100 0.057 0.000 0.644 8 G HN 0.918 nan 8.290 nan 0.000 0.537 9 A N -0.558 122.318 122.820 0.093 0.000 2.299 9 A HA 0.984 5.304 4.320 0.001 0.000 0.332 9 A C 0.394 178.011 177.584 0.054 0.000 1.131 9 A CA 0.717 52.809 52.037 0.092 0.000 0.844 9 A CB 1.537 20.668 19.000 0.219 0.000 1.251 9 A HN 1.928 nan 8.150 nan 0.000 0.486 10 S N -0.874 114.849 115.700 0.038 0.000 2.661 10 S HA 0.927 5.397 4.470 0.001 0.000 0.285 10 S C -0.501 174.119 174.600 0.034 0.000 1.138 10 S CA -0.101 58.108 58.200 0.015 0.000 0.855 10 S CB 1.636 64.839 63.200 0.005 0.000 1.136 10 S HN 2.306 nan 8.310 nan 0.000 0.484 11 A N 0.283 123.112 122.820 0.014 0.000 2.587 11 A HA 0.843 5.163 4.320 0.001 0.000 0.293 11 A C -1.445 176.150 177.584 0.018 0.000 1.087 11 A CA -0.856 51.201 52.037 0.033 0.000 0.692 11 A CB 1.041 20.042 19.000 0.001 0.000 1.291 11 A HN 0.849 nan 8.150 nan 0.000 0.407 12 I N 0.906 121.492 120.570 0.027 0.000 2.465 12 I HA 0.472 4.642 4.170 0.001 0.000 0.291 12 I C -1.046 175.099 176.117 0.046 0.000 1.014 12 I CA -0.930 60.384 61.300 0.023 0.000 1.093 12 I CB 2.192 40.197 38.000 0.008 0.000 1.267 12 I HN 0.309 nan 8.210 nan 0.000 0.431 13 V N 4.918 124.865 119.914 0.054 0.000 2.350 13 V HA 0.268 4.388 4.120 0.001 0.000 0.285 13 V C 0.273 176.419 176.094 0.087 0.000 1.014 13 V CA -0.649 61.699 62.300 0.081 0.000 0.831 13 V CB 1.466 33.341 31.823 0.087 0.000 1.000 13 V HN 0.862 nan 8.190 nan 0.000 0.433 14 S N 3.377 119.144 115.700 0.113 0.000 2.565 14 S HA 0.539 5.009 4.470 0.001 0.000 0.276 14 S C 1.166 175.862 174.600 0.160 0.000 1.326 14 S CA 0.389 58.670 58.200 0.136 0.000 1.045 14 S CB 1.178 64.504 63.200 0.209 0.000 0.918 14 S HN 2.261 nan 8.310 nan 0.000 0.505 15 G N 2.001 110.887 108.800 0.143 0.000 2.179 15 G HA2 -0.187 3.773 3.960 0.001 0.000 0.257 15 G HA3 -0.187 3.773 3.960 0.001 0.000 0.257 15 G C 0.818 175.769 174.900 0.085 0.000 1.010 15 G CA 0.230 45.404 45.100 0.123 0.000 0.736 15 G HN 1.542 nan 8.290 nan 0.000 0.513 16 G N -0.312 108.545 108.800 0.096 0.000 2.598 16 G HA2 0.316 4.276 3.960 0.001 0.000 0.215 16 G HA3 0.316 4.276 3.960 0.001 0.000 0.215 16 G C 1.665 176.607 174.900 0.071 0.000 1.131 16 G CA 1.768 46.920 45.100 0.085 0.000 0.785 16 G HN 1.485 nan 8.290 nan 0.000 0.539 17 A N -0.414 122.450 122.820 0.073 0.000 2.067 17 A HA 0.560 4.880 4.320 0.001 0.000 0.217 17 A C 1.313 178.895 177.584 -0.003 0.000 1.156 17 A CA 1.256 53.309 52.037 0.028 0.000 0.683 17 A CB -0.009 18.995 19.000 0.007 0.000 0.808 17 A HN 0.744 nan 8.150 nan 0.000 0.455 18 G N -4.074 104.728 108.800 0.002 0.000 2.682 18 G HA2 0.591 4.551 3.960 0.001 0.000 0.290 18 G HA3 0.591 4.551 3.960 0.001 0.000 0.290 18 G C 0.393 175.279 174.900 -0.023 0.000 1.425 18 G CA 0.016 45.108 45.100 -0.014 0.000 0.807 18 G HN 1.458 nan 8.290 nan 0.000 0.482 19 G N -0.790 107.989 108.800 -0.036 0.000 2.574 19 G HA2 -0.251 3.709 3.960 0.001 0.000 0.286 19 G HA3 -0.251 3.709 3.960 0.001 0.000 0.286 19 G C 1.356 176.207 174.900 -0.083 0.000 1.212 19 G CA 0.608 45.671 45.100 -0.063 0.000 0.979 19 G HN 1.266 nan 8.290 nan 0.000 0.557 20 L N 1.263 122.380 121.223 -0.176 0.000 2.046 20 L HA 0.043 4.383 4.340 0.001 0.000 0.208 20 L C 3.330 180.116 176.870 -0.140 0.000 1.077 20 L CA 1.967 56.623 54.840 -0.307 0.000 0.747 20 L CB -1.141 40.402 42.059 -0.860 0.000 0.896 20 L HN 0.759 nan 8.230 nan 0.000 0.432 21 G N -0.222 108.522 108.800 -0.093 0.000 2.418 21 G HA2 -0.302 3.658 3.960 0.001 0.000 0.217 21 G HA3 -0.302 3.658 3.960 0.001 0.000 0.217 21 G C 1.470 176.400 174.900 0.050 0.000 1.158 21 G CA 0.851 45.965 45.100 0.023 0.000 0.771 21 G HN 0.474 nan 8.290 nan 0.000 0.545 22 E N 0.592 120.806 120.200 0.023 0.000 2.051 22 E HA -0.076 4.274 4.350 0.001 0.000 0.192 22 E C 2.747 179.373 176.600 0.043 0.000 0.991 22 E CA 1.128 57.544 56.400 0.026 0.000 0.799 22 E CB -0.311 29.392 29.700 0.005 0.000 0.748 22 E HN 0.316 nan 8.360 nan 0.000 0.449 23 A N 0.305 123.156 122.820 0.050 0.000 1.940 23 A HA -0.178 4.143 4.320 0.001 0.000 0.219 23 A C 2.378 180.030 177.584 0.113 0.000 1.176 23 A CA 2.077 54.161 52.037 0.078 0.000 0.631 23 A CB -0.938 18.117 19.000 0.091 0.000 0.814 23 A HN 0.380 nan 8.150 nan 0.000 0.446 24 T N -0.461 114.183 114.554 0.150 0.000 2.777 24 T HA -0.097 4.253 4.350 0.001 0.000 0.266 24 T C 1.887 176.649 174.700 0.104 0.000 1.040 24 T CA 1.425 63.622 62.100 0.162 0.000 1.141 24 T CB -0.444 68.567 68.868 0.238 0.000 0.868 24 T HN 0.153 nan 8.240 nan 0.000 0.444 25 V N 1.668 121.635 119.914 0.088 0.000 2.282 25 V HA -0.237 3.883 4.120 0.001 0.000 0.249 25 V C 2.646 178.790 176.094 0.083 0.000 1.057 25 V CA 1.774 64.117 62.300 0.071 0.000 1.032 25 V CB -0.555 31.300 31.823 0.053 0.000 0.645 25 V HN 0.402 nan 8.190 nan 0.000 0.447 26 R N -0.564 119.980 120.500 0.072 0.000 2.092 26 R HA -0.168 4.173 4.340 0.001 0.000 0.231 26 R C 2.486 178.857 176.300 0.118 0.000 1.119 26 R CA 1.511 57.661 56.100 0.084 0.000 0.970 26 R CB -0.354 29.980 30.300 0.056 0.000 0.864 26 R HN 0.333 nan 8.270 nan 0.000 0.440 27 R N 1.421 121.981 120.500 0.100 0.000 2.062 27 R HA -0.041 4.299 4.340 0.001 0.000 0.231 27 R C 2.040 178.397 176.300 0.095 0.000 1.136 27 R CA 1.483 57.641 56.100 0.097 0.000 0.948 27 R CB -0.754 29.601 30.300 0.092 0.000 0.845 27 R HN 0.160 nan 8.270 nan 0.000 0.430 28 L N 0.036 121.298 121.223 0.065 0.000 2.042 28 L HA -0.225 4.115 4.340 0.001 0.000 0.210 28 L C 2.720 179.594 176.870 0.006 0.000 1.076 28 L CA 1.833 56.663 54.840 -0.016 0.000 0.749 28 L CB -0.914 41.083 42.059 -0.104 0.000 0.893 28 L HN 0.457 nan 8.230 nan 0.000 0.432 29 H N 0.587 119.648 119.070 -0.015 0.000 2.321 29 H HA -0.168 4.388 4.556 0.000 0.000 0.300 29 H C 2.140 177.485 175.328 0.027 0.000 1.087 29 H CA 1.727 57.776 56.048 0.002 0.000 1.319 29 H CB 0.328 30.097 29.762 0.011 0.000 1.379 29 H HN 0.320 nan 8.280 nan 0.000 0.501 30 A N 0.817 123.690 122.820 0.089 0.000 1.933 30 A HA -0.157 4.163 4.320 0.001 0.000 0.218 30 A C 1.882 179.480 177.584 0.023 0.000 1.175 30 A CA 1.767 53.833 52.037 0.047 0.000 0.628 30 A CB -0.283 18.773 19.000 0.093 0.000 0.814 30 A HN 0.443 nan 8.150 nan 0.000 0.444 31 D N -1.474 118.970 120.400 0.074 0.000 2.363 31 D HA 0.246 4.886 4.640 0.001 0.000 0.226 31 D C 1.345 177.750 176.300 0.175 0.000 1.020 31 D CA 1.212 55.304 54.000 0.154 0.000 0.892 31 D CB 0.120 41.115 40.800 0.325 0.000 0.900 31 D HN 0.632 nan 8.370 nan 0.000 0.531 32 G N -0.027 108.789 108.800 0.027 0.000 2.184 32 G HA2 -0.221 3.739 3.960 0.001 0.000 0.206 32 G HA3 -0.221 3.739 3.960 0.001 0.000 0.206 32 G C 0.188 175.071 174.900 -0.027 0.000 0.995 32 G CA -0.388 44.706 45.100 -0.009 0.000 0.651 32 G HN 0.286 nan 8.290 nan 0.000 0.511 33 L N 1.339 122.502 121.223 -0.100 0.000 2.417 33 L HA 0.576 4.917 4.340 0.001 0.000 0.268 33 L C 1.486 178.318 176.870 -0.064 0.000 1.158 33 L CA -0.105 54.646 54.840 -0.147 0.000 0.819 33 L CB 0.934 42.777 42.059 -0.360 0.000 1.112 33 L HN 0.197 nan 8.230 nan 0.000 0.458 34 G N 1.931 110.719 108.800 -0.019 0.000 2.406 34 G HA2 0.438 4.398 3.960 0.001 0.000 0.251 34 G HA3 0.438 4.398 3.960 0.001 0.000 0.251 34 G C -0.705 174.212 174.900 0.028 0.000 1.271 34 G CA -0.235 44.882 45.100 0.028 0.000 0.859 34 G HN 0.328 nan 8.290 nan 0.000 0.540 35 V N 2.805 122.761 119.914 0.070 0.000 2.577 35 V HA 0.311 4.432 4.120 0.001 0.000 0.303 35 V C -0.094 176.027 176.094 0.045 0.000 1.042 35 V CA -0.800 61.531 62.300 0.051 0.000 0.872 35 V CB 1.868 33.733 31.823 0.071 0.000 0.998 35 V HN 0.549 nan 8.190 nan 0.000 0.423 36 V N 5.938 125.867 119.914 0.025 0.000 2.407 36 V HA 0.420 4.541 4.120 0.001 0.000 0.278 36 V C 0.052 176.162 176.094 0.027 0.000 1.037 36 V CA -0.293 62.014 62.300 0.011 0.000 0.900 36 V CB 1.563 33.373 31.823 -0.021 0.000 0.983 36 V HN 0.697 nan 8.190 nan 0.000 0.459 37 I N 5.011 125.615 120.570 0.057 0.000 2.281 37 I HA 0.419 4.589 4.170 0.001 0.000 0.293 37 I C 0.663 176.822 176.117 0.070 0.000 1.085 37 I CA 0.224 61.594 61.300 0.116 0.000 1.257 37 I CB 0.901 39.034 38.000 0.221 0.000 1.430 37 I HN 0.664 nan 8.210 nan 0.000 0.489 38 A N 6.092 128.932 122.820 0.033 0.000 2.280 38 A HA 0.623 4.943 4.320 0.001 0.000 0.320 38 A C -0.526 177.080 177.584 0.036 0.000 1.366 38 A CA -0.221 51.795 52.037 -0.035 0.000 0.938 38 A CB 0.367 19.343 19.000 -0.039 0.000 1.157 38 A HN 0.678 nan 8.150 nan 0.000 0.536 39 D N 1.702 122.145 120.400 0.071 0.000 2.694 39 D HA 0.217 4.858 4.640 0.001 0.000 0.260 39 D C 0.060 176.485 176.300 0.208 0.000 1.250 39 D CA -0.490 53.606 54.000 0.159 0.000 0.763 39 D CB 1.341 42.286 40.800 0.243 0.000 1.311 39 D HN 0.282 nan 8.370 nan 0.000 0.420 40 L N 0.621 121.928 121.223 0.139 0.000 2.513 40 L HA 0.286 4.627 4.340 0.001 0.000 0.222 40 L C 1.260 178.214 176.870 0.140 0.000 1.096 40 L CA 0.246 55.165 54.840 0.131 0.000 0.857 40 L CB 0.162 42.248 42.059 0.045 0.000 1.026 40 L HN 0.348 nan 8.230 nan 0.000 0.469 41 A N 0.444 123.323 122.820 0.098 0.000 2.655 41 A HA 0.433 4.753 4.320 0.001 0.000 0.297 41 A C 1.388 178.887 177.584 -0.142 0.000 1.461 41 A CA 0.513 52.547 52.037 -0.004 0.000 1.146 41 A CB 0.090 19.076 19.000 -0.023 0.000 1.108 41 A HN 0.329 nan 8.150 nan 0.000 0.550 42 A N 2.260 125.001 122.820 -0.132 0.000 1.897 42 A HA 0.171 4.491 4.320 0.001 0.000 0.215 42 A C 2.115 179.418 177.584 -0.468 0.000 1.181 42 A CA 1.881 53.705 52.037 -0.354 0.000 0.620 42 A CB -0.667 18.322 19.000 -0.019 0.000 0.821 42 A HN 0.942 nan 8.150 nan 0.000 0.443 43 E N 0.360 120.413 120.200 -0.244 0.000 2.051 43 E HA -0.211 4.140 4.350 0.001 0.000 0.192 43 E C 2.086 178.546 176.600 -0.234 0.000 0.991 43 E CA 1.671 57.951 56.400 -0.200 0.000 0.799 43 E CB -0.626 29.005 29.700 -0.115 0.000 0.748 43 E HN 0.638 nan 8.360 nan 0.000 0.449 44 K N -0.500 119.771 120.400 -0.216 0.000 2.057 44 K HA -0.071 4.249 4.320 0.001 0.000 0.207 44 K C 2.562 179.011 176.600 -0.252 0.000 1.049 44 K CA 1.061 57.238 56.287 -0.183 0.000 0.931 44 K CB -0.489 31.938 32.500 -0.122 0.000 0.714 44 K HN 0.389 nan 8.250 nan 0.000 0.440 45 G N 0.898 109.428 108.800 -0.449 0.000 2.404 45 G HA2 -0.310 3.651 3.960 0.001 0.000 0.215 45 G HA3 -0.310 3.651 3.960 0.001 0.000 0.215 45 G C 1.763 176.363 174.900 -0.500 0.000 1.174 45 G CA 1.571 46.340 45.100 -0.552 0.000 0.780 45 G HN 0.402 nan 8.290 nan 0.000 0.537 46 K N 0.819 120.813 120.400 -0.678 0.000 2.097 46 K HA 0.388 4.708 4.320 0.001 0.000 0.205 46 K C 2.755 179.269 176.600 -0.144 0.000 1.050 46 K CA 1.686 57.810 56.287 -0.272 0.000 0.938 46 K CB -0.959 31.414 32.500 -0.212 0.000 0.718 46 K HN 0.536 nan 8.250 nan 0.000 0.442 47 A N 0.652 123.374 122.820 -0.164 0.000 1.902 47 A HA 0.042 4.363 4.320 0.001 0.000 0.217 47 A C 2.395 179.930 177.584 -0.081 0.000 1.181 47 A CA 1.725 53.701 52.037 -0.102 0.000 0.623 47 A CB -0.424 18.518 19.000 -0.097 0.000 0.818 47 A HN 0.530 nan 8.150 nan 0.000 0.443 48 L N -0.266 120.903 121.223 -0.090 0.000 2.017 48 L HA -0.032 4.309 4.340 0.001 0.000 0.208 48 L C 2.688 179.519 176.870 -0.064 0.000 1.073 48 L CA 2.224 57.023 54.840 -0.068 0.000 0.745 48 L CB -0.856 41.170 42.059 -0.054 0.000 0.894 48 L HN 0.337 nan 8.230 nan 0.000 0.432 49 A N -0.777 122.023 122.820 -0.033 0.000 1.902 49 A HA -0.221 4.100 4.320 0.001 0.000 0.217 49 A C 1.985 179.554 177.584 -0.027 0.000 1.181 49 A CA 1.934 53.966 52.037 -0.008 0.000 0.623 49 A CB -0.855 18.193 19.000 0.079 0.000 0.818 49 A HN 0.542 nan 8.150 nan 0.000 0.443 50 D N -0.720 119.666 120.400 -0.024 0.000 2.144 50 D HA -0.139 4.502 4.640 0.001 0.000 0.200 50 D C 1.886 178.167 176.300 -0.032 0.000 0.978 50 D CA 1.362 55.349 54.000 -0.021 0.000 0.833 50 D CB -0.365 40.423 40.800 -0.021 0.000 0.961 50 D HN 0.749 nan 8.370 nan 0.000 0.470 51 E N 0.518 120.690 120.200 -0.047 0.000 2.051 51 E HA -0.150 4.200 4.350 0.001 0.000 0.192 51 E C 2.145 178.706 176.600 -0.065 0.000 0.991 51 E CA 0.712 57.084 56.400 -0.048 0.000 0.799 51 E CB -0.095 29.574 29.700 -0.052 0.000 0.748 51 E HN 0.224 nan 8.360 nan 0.000 0.449 52 L N -0.208 120.938 121.223 -0.129 0.000 2.217 52 L HA 0.069 4.410 4.340 0.001 0.000 0.211 52 L C 1.552 178.350 176.870 -0.120 0.000 1.107 52 L CA 0.551 55.237 54.840 -0.255 0.000 0.783 52 L CB -0.531 41.162 42.059 -0.609 0.000 0.919 52 L HN 0.489 nan 8.230 nan 0.000 0.442 53 G N 0.314 109.086 108.800 -0.048 0.000 2.484 53 G HA2 -0.385 3.575 3.960 0.001 0.000 0.225 53 G HA3 -0.385 3.575 3.960 0.001 0.000 0.225 53 G C 0.382 175.318 174.900 0.060 0.000 1.250 53 G CA 0.249 45.365 45.100 0.026 0.000 0.926 53 G HN 0.225 nan 8.290 nan 0.000 0.581 54 N N 0.592 119.345 118.700 0.088 0.000 2.094 54 N HA -0.104 4.636 4.740 0.001 0.000 0.191 54 N C 1.969 177.537 175.510 0.097 0.000 1.023 54 N CA 2.245 55.343 53.050 0.079 0.000 0.857 54 N CB -0.184 38.344 38.487 0.068 0.000 1.013 54 N HN 0.567 nan 8.380 nan 0.000 0.426 55 R N -0.643 119.959 120.500 0.169 0.000 2.391 55 R HA 0.365 4.706 4.340 0.001 0.000 0.249 55 R C -0.558 175.867 176.300 0.208 0.000 0.957 55 R CA 0.075 56.278 56.100 0.172 0.000 1.093 55 R CB 0.424 30.808 30.300 0.141 0.000 1.156 55 R HN 0.122 nan 8.270 nan 0.000 0.526 56 A N 1.245 124.137 122.820 0.120 0.000 2.359 56 A HA 0.483 4.803 4.320 0.001 0.000 0.303 56 A C -1.240 176.371 177.584 0.044 0.000 1.066 56 A CA -0.589 51.478 52.037 0.050 0.000 0.730 56 A CB 1.623 20.568 19.000 -0.092 0.000 1.211 56 A HN 0.081 nan 8.150 nan 0.000 0.439 57 E N 1.487 121.719 120.200 0.053 0.000 2.256 57 E HA 0.561 4.912 4.350 0.001 0.000 0.268 57 E C -1.715 174.940 176.600 0.091 0.000 0.877 57 E CA -0.548 55.889 56.400 0.061 0.000 0.757 57 E CB 1.090 30.806 29.700 0.027 0.000 1.183 57 E HN 0.488 nan 8.360 nan 0.000 0.418 58 F N 5.062 125.004 119.950 -0.013 0.000 2.438 58 F HA 0.542 5.069 4.527 0.001 0.000 0.356 58 F C -1.120 174.673 175.800 -0.012 0.000 1.099 58 F CA -0.501 57.491 58.000 -0.014 0.000 1.185 58 F CB 0.661 39.652 39.000 -0.016 0.000 1.115 58 F HN 0.229 nan 8.300 nan 0.000 0.526 59 V N 5.583 124.917 119.914 -0.965 0.000 2.483 59 V HA 0.224 4.345 4.120 0.001 0.000 0.297 59 V C -0.184 175.208 176.094 -1.170 0.000 1.027 59 V CA -1.033 60.743 62.300 -0.872 0.000 0.855 59 V CB 1.418 33.013 31.823 -0.379 0.000 0.995 59 V HN 0.836 nan 8.190 nan 0.000 0.424 60 S N 3.908 119.010 115.700 -0.998 0.000 2.506 60 S HA 0.269 4.739 4.470 0.001 0.000 0.291 60 S C 0.150 174.609 174.600 -0.235 0.000 1.230 60 S CA 0.151 58.096 58.200 -0.424 0.000 1.107 60 S CB -0.211 62.941 63.200 -0.080 0.000 0.942 60 S HN 0.850 nan 8.310 nan 0.000 0.502 61 T N 5.684 120.143 114.554 -0.158 0.000 2.881 61 T HA 0.281 4.632 4.350 0.001 0.000 0.291 61 T C -0.616 174.029 174.700 -0.092 0.000 0.990 61 T CA -0.801 61.224 62.100 -0.124 0.000 0.976 61 T CB 0.989 69.778 68.868 -0.131 0.000 0.970 61 T HN 0.585 nan 8.240 nan 0.000 0.438 62 N N 2.958 121.603 118.700 -0.091 0.000 2.462 62 N HA 0.143 4.884 4.740 0.001 0.000 0.242 62 N C 1.459 176.892 175.510 -0.128 0.000 1.010 62 N CA -0.768 52.221 53.050 -0.102 0.000 0.939 62 N CB 1.186 39.629 38.487 -0.075 0.000 1.127 62 N HN 0.469 nan 8.380 nan 0.000 0.509 63 V N 1.656 121.451 119.914 -0.198 0.000 2.688 63 V HA -0.150 3.970 4.120 0.001 0.000 0.256 63 V C 1.684 177.692 176.094 -0.143 0.000 1.084 63 V CA 2.198 64.365 62.300 -0.221 0.000 1.103 63 V CB -1.609 29.936 31.823 -0.465 0.000 0.688 63 V HN 0.759 nan 8.190 nan 0.000 0.480 64 T N -2.740 111.741 114.554 -0.122 0.000 3.107 64 T HA 0.157 4.507 4.350 0.001 0.000 0.249 64 T C 0.950 175.622 174.700 -0.048 0.000 1.096 64 T CA 0.654 62.712 62.100 -0.070 0.000 1.012 64 T CB -0.114 68.715 68.868 -0.065 0.000 0.977 64 T HN 0.573 nan 8.240 nan 0.000 0.527 65 S N 0.823 116.489 115.700 -0.057 0.000 2.429 65 S HA 0.284 4.754 4.470 0.001 0.000 0.302 65 S C 1.026 175.601 174.600 -0.042 0.000 1.115 65 S CA -0.678 57.496 58.200 -0.043 0.000 1.095 65 S CB 1.453 64.625 63.200 -0.046 0.000 0.987 65 S HN 0.492 nan 8.310 nan 0.000 0.474 66 E N 3.440 123.622 120.200 -0.030 0.000 2.038 66 E HA -0.216 4.134 4.350 0.001 0.000 0.195 66 E C 0.631 177.210 176.600 -0.036 0.000 1.000 66 E CA 1.926 58.309 56.400 -0.029 0.000 0.803 66 E CB -0.080 29.609 29.700 -0.019 0.000 0.750 66 E HN 0.780 nan 8.360 nan 0.000 0.448 67 D N -0.195 120.185 120.400 -0.033 0.000 2.144 67 D HA -0.124 4.517 4.640 0.001 0.000 0.199 67 D C 1.993 178.265 176.300 -0.046 0.000 0.984 67 D CA 0.997 54.975 54.000 -0.036 0.000 0.834 67 D CB -0.401 40.380 40.800 -0.030 0.000 0.955 67 D HN 0.074 nan 8.370 nan 0.000 0.465 68 S N -0.346 115.323 115.700 -0.052 0.000 2.368 68 S HA -0.103 4.367 4.470 0.001 0.000 0.224 68 S C 2.090 176.645 174.600 -0.074 0.000 1.029 68 S CA 0.795 58.955 58.200 -0.066 0.000 0.988 68 S CB -0.137 63.022 63.200 -0.069 0.000 0.838 68 S HN 0.029 nan 8.310 nan 0.000 0.462 69 V N 2.115 121.988 119.914 -0.067 0.000 2.358 69 V HA -0.084 4.037 4.120 0.001 0.000 0.246 69 V C 2.338 178.396 176.094 -0.060 0.000 1.047 69 V CA 1.472 63.733 62.300 -0.066 0.000 1.035 69 V CB -0.686 31.101 31.823 -0.060 0.000 0.658 69 V HN 0.450 nan 8.190 nan 0.000 0.452 70 L N 0.275 121.466 121.223 -0.052 0.000 2.079 70 L HA -0.210 4.131 4.340 0.001 0.000 0.210 70 L C 2.716 179.556 176.870 -0.051 0.000 1.081 70 L CA 1.661 56.473 54.840 -0.048 0.000 0.752 70 L CB -0.760 41.275 42.059 -0.040 0.000 0.896 70 L HN 0.381 nan 8.230 nan 0.000 0.433 71 A N -0.152 122.633 122.820 -0.058 0.000 1.930 71 A HA -0.141 4.179 4.320 0.001 0.000 0.217 71 A C 2.538 180.077 177.584 -0.075 0.000 1.175 71 A CA 1.598 53.597 52.037 -0.064 0.000 0.627 71 A CB -0.633 18.325 19.000 -0.070 0.000 0.815 71 A HN 0.404 nan 8.150 nan 0.000 0.443 72 A N 0.037 122.806 122.820 -0.085 0.000 1.902 72 A HA -0.096 4.225 4.320 0.001 0.000 0.217 72 A C 2.104 179.650 177.584 -0.064 0.000 1.181 72 A CA 1.545 53.529 52.037 -0.089 0.000 0.623 72 A CB -0.605 18.340 19.000 -0.091 0.000 0.818 72 A HN 0.502 nan 8.150 nan 0.000 0.443 73 I N -0.402 120.135 120.570 -0.055 0.000 2.226 73 I HA -0.219 3.951 4.170 0.001 0.000 0.245 73 I C 2.467 178.558 176.117 -0.042 0.000 1.100 73 I CA 1.243 62.516 61.300 -0.046 0.000 1.374 73 I CB -0.355 37.617 38.000 -0.046 0.000 1.057 73 I HN 0.293 nan 8.210 nan 0.000 0.413 74 E N 0.989 121.163 120.200 -0.042 0.000 2.085 74 E HA -0.221 4.129 4.350 0.001 0.000 0.194 74 E C 2.349 178.928 176.600 -0.034 0.000 0.994 74 E CA 1.538 57.916 56.400 -0.036 0.000 0.801 74 E CB -0.328 29.350 29.700 -0.036 0.000 0.743 74 E HN 0.518 nan 8.360 nan 0.000 0.453 75 A N 1.494 124.289 122.820 -0.042 0.000 1.902 75 A HA -0.088 4.232 4.320 0.001 0.000 0.217 75 A C 2.435 180.002 177.584 -0.027 0.000 1.181 75 A CA 2.089 54.103 52.037 -0.039 0.000 0.623 75 A CB -0.575 18.391 19.000 -0.058 0.000 0.818 75 A HN 0.271 nan 8.150 nan 0.000 0.443 76 A N 0.060 122.863 122.820 -0.030 0.000 1.933 76 A HA -0.167 4.154 4.320 0.001 0.000 0.218 76 A C 1.778 179.352 177.584 -0.017 0.000 1.175 76 A CA 1.570 53.595 52.037 -0.020 0.000 0.628 76 A CB -0.565 18.422 19.000 -0.022 0.000 0.814 76 A HN 0.528 nan 8.150 nan 0.000 0.444 77 N N -0.092 118.594 118.700 -0.022 0.000 2.571 77 N HA -0.055 4.686 4.740 0.001 0.000 0.189 77 N C 1.054 176.556 175.510 -0.014 0.000 1.154 77 N CA 0.534 53.572 53.050 -0.020 0.000 0.907 77 N CB 0.045 38.517 38.487 -0.025 0.000 0.977 77 N HN 0.537 nan 8.380 nan 0.000 0.449 78 Q N -0.247 119.546 119.800 -0.011 0.000 2.384 78 Q HA 0.197 4.538 4.340 0.001 0.000 0.207 78 Q C 1.665 177.666 176.000 0.002 0.000 0.904 78 Q CA 0.140 55.940 55.803 -0.005 0.000 0.933 78 Q CB 0.576 29.311 28.738 -0.006 0.000 1.077 78 Q HN 0.416 nan 8.270 nan 0.000 0.522 79 L N -0.891 120.334 121.223 0.003 0.000 2.529 79 L HA 0.277 4.618 4.340 0.001 0.000 0.223 79 L C 0.993 177.870 176.870 0.012 0.000 1.113 79 L CA 0.403 55.251 54.840 0.012 0.000 0.861 79 L CB 0.350 42.420 42.059 0.018 0.000 1.012 79 L HN 0.153 nan 8.230 nan 0.000 0.461 80 G N -0.245 108.559 108.800 0.006 0.000 2.345 80 G HA2 0.146 4.106 3.960 0.001 0.000 0.285 80 G HA3 0.146 4.106 3.960 0.001 0.000 0.285 80 G C -1.761 173.138 174.900 -0.002 0.000 1.297 80 G CA -0.937 44.168 45.100 0.008 0.000 0.875 80 G HN -0.110 nan 8.290 nan 0.000 0.506 81 R N 0.060 120.558 120.500 -0.003 0.000 2.234 81 R HA 0.591 4.931 4.340 0.001 0.000 0.324 81 R C 0.010 176.286 176.300 -0.039 0.000 1.054 81 R CA -0.840 55.247 56.100 -0.022 0.000 0.912 81 R CB 0.607 30.892 30.300 -0.026 0.000 1.030 81 R HN 0.742 nan 8.270 nan 0.000 0.455 82 L N 5.164 126.356 121.223 -0.050 0.000 2.562 82 L HA 0.154 4.495 4.340 0.001 0.000 0.271 82 L C 0.160 176.944 176.870 -0.143 0.000 1.167 82 L CA 1.178 55.976 54.840 -0.070 0.000 0.917 82 L CB 0.263 42.287 42.059 -0.058 0.000 1.187 82 L HN 0.805 nan 8.230 nan 0.000 0.482 83 R N 3.387 123.740 120.500 -0.244 0.000 2.517 83 R HA 0.242 4.582 4.340 0.001 0.000 0.265 83 R C -0.934 174.890 176.300 -0.792 0.000 0.921 83 R CA -0.204 55.564 56.100 -0.554 0.000 1.054 83 R CB 0.640 30.476 30.300 -0.772 0.000 1.340 83 R HN 0.521 nan 8.270 nan 0.000 0.551 84 Y N -0.256 120.020 120.300 -0.040 0.000 2.524 84 Y HA 0.705 5.255 4.550 0.001 0.000 0.347 84 Y C -0.502 175.374 175.900 -0.040 0.000 1.005 84 Y CA -1.347 56.728 58.100 -0.042 0.000 1.025 84 Y CB 2.245 40.656 38.460 -0.082 0.000 1.275 84 Y HN -0.101 nan 8.280 nan 0.000 0.460 85 A N 1.126 124.033 122.820 0.145 0.000 2.520 85 A HA 0.829 5.149 4.320 0.001 0.000 0.298 85 A C -2.089 175.552 177.584 0.095 0.000 1.051 85 A CA -0.735 51.355 52.037 0.088 0.000 0.690 85 A CB 1.320 20.349 19.000 0.048 0.000 1.281 85 A HN 0.475 nan 8.150 nan 0.000 0.402 86 V N 2.150 122.122 119.914 0.096 0.000 2.407 86 V HA 0.375 4.495 4.120 0.001 0.000 0.291 86 V C -0.349 175.827 176.094 0.137 0.000 1.018 86 V CA -0.568 61.804 62.300 0.119 0.000 0.842 86 V CB 1.596 33.504 31.823 0.140 0.000 0.996 86 V HN 0.671 nan 8.190 nan 0.000 0.426 87 V N 4.694 124.690 119.914 0.135 0.000 2.299 87 V HA 0.451 4.572 4.120 0.001 0.000 0.255 87 V C 0.967 177.124 176.094 0.106 0.000 1.100 87 V CA 0.407 62.793 62.300 0.144 0.000 0.938 87 V CB 0.712 32.611 31.823 0.127 0.000 1.139 87 V HN 1.006 nan 8.190 nan 0.000 0.490 88 A N 3.484 126.374 122.820 0.117 0.000 2.589 88 A HA 0.242 4.563 4.320 0.001 0.000 0.283 88 A C 0.781 178.364 177.584 -0.000 0.000 1.187 88 A CA -0.404 51.658 52.037 0.041 0.000 0.957 88 A CB -0.194 18.848 19.000 0.069 0.000 1.175 88 A HN 0.898 nan 8.150 nan 0.000 0.532 89 H N -0.437 118.671 119.070 0.064 0.000 2.964 89 H HA 0.431 4.987 4.556 0.000 0.000 0.328 89 H C 0.361 175.769 175.328 0.133 0.000 1.030 89 H CA 0.710 56.791 56.048 0.055 0.000 1.445 89 H CB 0.604 30.376 29.762 0.016 0.000 1.449 89 H HN 0.144 nan 8.280 nan 0.000 0.581 90 G N 1.139 110.046 108.800 0.177 0.000 3.122 90 G HA2 0.642 4.603 3.960 0.001 0.000 0.180 90 G HA3 0.642 4.603 3.960 0.001 0.000 0.180 90 G C -0.162 174.913 174.900 0.291 0.000 1.279 90 G CA -0.570 44.667 45.100 0.229 0.000 0.987 90 G HN 1.101 nan 8.290 nan 0.000 0.589 95 A N 3.752 126.569 122.820 -0.005 0.000 2.445 95 A HA 0.707 5.027 4.320 0.001 0.000 0.242 95 A C -0.244 177.353 177.584 0.021 0.000 1.075 95 A CA 0.248 52.286 52.037 0.002 0.000 0.777 95 A CB 0.639 19.631 19.000 -0.015 0.000 1.013 95 A HN 0.935 nan 8.150 nan 0.000 0.493 96 Q N 0.897 120.720 119.800 0.038 0.000 2.281 96 Q HA 0.342 4.683 4.340 0.001 0.000 0.263 96 Q C -0.929 175.100 176.000 0.049 0.000 0.989 96 Q CA -0.539 55.289 55.803 0.042 0.000 0.852 96 Q CB 1.455 30.226 28.738 0.056 0.000 1.337 96 Q HN 0.871 nan 8.270 nan 0.000 0.418 97 R N 2.582 123.102 120.500 0.033 0.000 2.641 97 R HA 0.188 4.528 4.340 0.001 0.000 0.269 97 R C 1.223 177.542 176.300 0.033 0.000 1.074 97 R CA 0.006 56.125 56.100 0.032 0.000 1.133 97 R CB 0.621 30.933 30.300 0.019 0.000 1.029 97 R HN 0.709 nan 8.270 nan 0.000 0.488 98 I N 1.317 121.905 120.570 0.030 0.000 2.286 98 I HA -0.140 4.031 4.170 0.001 0.000 0.248 98 I C -0.091 176.028 176.117 0.003 0.000 1.115 98 I CA 1.227 62.535 61.300 0.014 0.000 1.392 98 I CB 0.542 38.545 38.000 0.005 0.000 1.065 98 I HN 0.178 nan 8.210 nan 0.000 0.418 99 V N 2.731 122.649 119.914 0.006 0.000 2.407 99 V HA 0.257 4.378 4.120 0.001 0.000 0.291 99 V C -0.269 175.829 176.094 0.007 0.000 1.018 99 V CA -0.770 61.532 62.300 0.003 0.000 0.842 99 V CB 1.355 33.178 31.823 0.000 0.000 0.996 99 V HN 0.214 nan 8.190 nan 0.000 0.426 100 Q N 3.164 122.968 119.800 0.007 0.000 2.471 100 Q HA 0.330 4.671 4.340 0.001 0.000 0.223 100 Q C 0.970 176.972 176.000 0.004 0.000 1.045 100 Q CA -0.450 55.358 55.803 0.008 0.000 0.956 100 Q CB 1.279 30.023 28.738 0.009 0.000 1.249 100 Q HN 0.516 nan 8.270 nan 0.000 0.549 101 R N 0.775 121.277 120.500 0.003 0.000 2.148 101 R HA -0.136 4.205 4.340 0.001 0.000 0.227 101 R C 1.103 177.404 176.300 0.001 0.000 1.103 101 R CA 1.454 57.555 56.100 0.001 0.000 0.983 101 R CB -0.098 30.202 30.300 -0.000 0.000 0.874 101 R HN 0.691 nan 8.270 nan 0.000 0.451 102 D N -0.945 119.456 120.400 0.002 0.000 2.349 102 D HA 0.021 4.661 4.640 0.001 0.000 0.224 102 D C 1.137 177.438 176.300 0.001 0.000 1.029 102 D CA 0.850 54.851 54.000 0.001 0.000 0.879 102 D CB 0.252 41.053 40.800 0.002 0.000 0.906 102 D HN 0.277 nan 8.370 nan 0.000 0.528 103 G N -0.619 108.182 108.800 0.001 0.000 2.194 103 G HA2 -0.261 3.700 3.960 0.001 0.000 0.236 103 G HA3 -0.261 3.700 3.960 0.001 0.000 0.236 103 G C 0.363 175.264 174.900 0.000 0.000 0.987 103 G CA 0.177 45.278 45.100 0.001 0.000 0.635 103 G HN 0.429 nan 8.290 nan 0.000 0.520 104 S N 3.240 118.941 115.700 0.002 0.000 2.580 104 S HA 0.535 5.006 4.470 0.001 0.000 0.274 104 S C -1.610 172.991 174.600 0.002 0.000 1.329 104 S CA -0.492 57.709 58.200 0.002 0.000 1.036 104 S CB 1.626 64.828 63.200 0.004 0.000 0.919 104 S HN 0.430 nan 8.310 nan 0.000 0.515 105 P HA 0.160 nan 4.420 nan 0.000 0.272 105 P C -0.657 176.645 177.300 0.004 0.000 1.230 105 P CA -0.391 62.707 63.100 -0.004 0.000 0.788 105 P CB 0.308 32.001 31.700 -0.012 0.000 0.949 106 A N 1.713 124.537 122.820 0.007 0.000 2.561 106 A HA 0.004 4.324 4.320 0.001 0.000 0.234 106 A C 0.420 178.020 177.584 0.027 0.000 1.055 106 A CA 0.132 52.184 52.037 0.025 0.000 0.756 106 A CB -0.754 18.269 19.000 0.038 0.000 0.986 106 A HN 0.615 nan 8.150 nan 0.000 0.505 107 D N 1.704 122.130 120.400 0.044 0.000 2.390 107 D HA 0.180 4.820 4.640 0.001 0.000 0.249 107 D C 0.913 177.257 176.300 0.074 0.000 1.144 107 D CA -0.152 53.877 54.000 0.048 0.000 0.880 107 D CB 0.532 41.362 40.800 0.049 0.000 1.182 107 D HN 0.402 nan 8.370 nan 0.000 0.451 108 M N 3.774 123.410 119.600 0.060 0.000 2.175 108 M HA 0.112 4.592 4.480 0.001 0.000 0.264 108 M C 1.911 178.295 176.300 0.141 0.000 1.063 108 M CA 1.823 57.175 55.300 0.087 0.000 1.119 108 M CB -0.718 31.908 32.600 0.043 0.000 1.377 108 M HN 0.574 nan 8.290 nan 0.000 0.415 109 G N -0.850 108.008 108.800 0.096 0.000 2.476 109 G HA2 -0.236 3.725 3.960 0.001 0.000 0.218 109 G HA3 -0.236 3.725 3.960 0.001 0.000 0.218 109 G C 1.535 176.496 174.900 0.101 0.000 1.164 109 G CA 0.961 46.113 45.100 0.087 0.000 0.768 109 G HN 0.622 nan 8.290 nan 0.000 0.560 110 G N 0.160 109.026 108.800 0.110 0.000 2.418 110 G HA2 -0.193 3.767 3.960 0.001 0.000 0.217 110 G HA3 -0.193 3.767 3.960 0.001 0.000 0.217 110 G C 1.627 176.614 174.900 0.145 0.000 1.158 110 G CA 0.942 46.109 45.100 0.112 0.000 0.771 110 G HN 0.381 nan 8.290 nan 0.000 0.545 111 F N 2.520 122.502 119.950 0.053 0.000 2.075 111 F HA -0.138 4.389 4.527 -0.000 0.000 0.297 111 F C 3.118 178.955 175.800 0.061 0.000 1.113 111 F CA 2.497 60.533 58.000 0.060 0.000 1.218 111 F CB -0.532 38.494 39.000 0.044 0.000 0.984 111 F HN 0.225 nan 8.300 nan 0.000 0.472 112 T N -2.064 112.610 114.554 0.200 0.000 2.867 112 T HA -0.153 4.198 4.350 0.001 0.000 0.268 112 T C 1.950 176.652 174.700 0.004 0.000 1.057 112 T CA 1.335 63.495 62.100 0.100 0.000 1.136 112 T CB -0.536 68.416 68.868 0.140 0.000 0.874 112 T HN 0.280 nan 8.240 nan 0.000 0.466 113 K N 0.667 121.080 120.400 0.021 0.000 2.097 113 K HA -0.055 4.265 4.320 0.001 0.000 0.206 113 K C 2.575 179.165 176.600 -0.016 0.000 1.049 113 K CA 1.715 58.002 56.287 0.001 0.000 0.933 113 K CB -0.397 32.114 32.500 0.019 0.000 0.717 113 K HN 0.366 nan 8.250 nan 0.000 0.442 114 T N 1.707 116.256 114.554 -0.009 0.000 2.737 114 T HA -0.059 4.292 4.350 0.001 0.000 0.265 114 T C 1.818 176.537 174.700 0.032 0.000 1.038 114 T CA 0.795 62.941 62.100 0.077 0.000 1.144 114 T CB -0.029 68.884 68.868 0.075 0.000 0.866 114 T HN 0.041 nan 8.240 nan 0.000 0.434 115 I N 2.080 122.553 120.570 -0.163 0.000 2.208 115 I HA -0.147 4.024 4.170 0.001 0.000 0.245 115 I C 2.151 178.240 176.117 -0.047 0.000 1.097 115 I CA 1.461 62.671 61.300 -0.150 0.000 1.363 115 I CB -1.190 36.669 38.000 -0.236 0.000 1.051 115 I HN 0.196 nan 8.210 nan 0.000 0.413 116 D N 0.675 121.048 120.400 -0.046 0.000 2.104 116 D HA -0.188 4.452 4.640 0.001 0.000 0.194 116 D C 2.156 178.427 176.300 -0.047 0.000 0.994 116 D CA 1.069 55.049 54.000 -0.032 0.000 0.830 116 D CB -0.347 40.434 40.800 -0.031 0.000 0.959 116 D HN 0.186 nan 8.370 nan 0.000 0.452 117 L N -0.489 120.669 121.223 -0.109 0.000 2.005 117 L HA -0.152 4.189 4.340 0.001 0.000 0.207 117 L C 1.958 178.751 176.870 -0.129 0.000 1.072 117 L CA 1.673 56.381 54.840 -0.220 0.000 0.744 117 L CB -0.628 41.157 42.059 -0.457 0.000 0.895 117 L HN 0.020 nan 8.230 nan 0.000 0.433 118 Y N -2.156 118.198 120.300 0.091 0.000 2.347 118 Y HA 0.038 4.588 4.550 0.000 0.000 0.294 118 Y C 2.002 177.910 175.900 0.013 0.000 1.117 118 Y CA 0.811 58.936 58.100 0.041 0.000 1.184 118 Y CB -0.229 38.188 38.460 -0.071 0.000 1.047 118 Y HN 0.182 nan 8.280 nan 0.000 0.546 119 L N -0.157 121.143 121.223 0.129 0.000 2.265 119 L HA 0.078 4.419 4.340 0.001 0.000 0.195 119 L C 1.674 178.601 176.870 0.095 0.000 1.083 119 L CA 1.416 56.301 54.840 0.074 0.000 0.798 119 L CB -0.924 41.140 42.059 0.009 0.000 0.989 119 L HN -0.029 nan 8.230 nan 0.000 0.472 120 N N 0.431 119.169 118.700 0.063 0.000 2.120 120 N HA -0.115 4.626 4.740 0.001 0.000 0.188 120 N C 1.760 177.335 175.510 0.108 0.000 1.024 120 N CA 1.465 54.560 53.050 0.076 0.000 0.852 120 N CB -0.865 37.641 38.487 0.032 0.000 1.003 120 N HN 0.516 nan 8.380 nan 0.000 0.424 121 G N 0.136 108.983 108.800 0.079 0.000 2.440 121 G HA2 -0.245 3.715 3.960 0.001 0.000 0.218 121 G HA3 -0.245 3.715 3.960 0.001 0.000 0.218 121 G C 1.622 176.611 174.900 0.149 0.000 1.154 121 G CA 1.508 46.642 45.100 0.057 0.000 0.767 121 G HN 0.278 nan 8.290 nan 0.000 0.552 122 T N -0.365 114.329 114.554 0.232 0.000 2.708 122 T HA -0.144 4.206 4.350 0.001 0.000 0.266 122 T C 2.000 176.796 174.700 0.160 0.000 1.037 122 T CA 1.286 63.513 62.100 0.212 0.000 1.146 122 T CB -0.319 68.645 68.868 0.160 0.000 0.865 122 T HN 0.321 nan 8.240 nan 0.000 0.435 123 Y N 2.203 122.530 120.300 0.046 0.000 2.181 123 Y HA -0.138 4.413 4.550 0.002 0.000 0.288 123 Y C 2.451 178.361 175.900 0.016 0.000 1.146 123 Y CA 1.331 59.445 58.100 0.025 0.000 1.164 123 Y CB -0.426 38.044 38.460 0.015 0.000 0.982 123 Y HN 0.145 nan 8.280 nan 0.000 0.515 124 N N -0.329 118.433 118.700 0.103 0.000 2.084 124 N HA -0.178 4.562 4.740 0.001 0.000 0.190 124 N C 1.749 177.227 175.510 -0.053 0.000 1.030 124 N CA 1.854 54.912 53.050 0.014 0.000 0.849 124 N CB -0.511 37.994 38.487 0.030 0.000 1.012 124 N HN 0.211 nan 8.380 nan 0.000 0.423 125 V N 0.705 120.604 119.914 -0.024 0.000 2.295 125 V HA -0.190 3.931 4.120 0.001 0.000 0.246 125 V C 2.386 178.442 176.094 -0.063 0.000 1.049 125 V CA 1.876 64.158 62.300 -0.029 0.000 1.024 125 V CB -1.207 30.628 31.823 0.021 0.000 0.648 125 V HN 0.474 nan 8.190 nan 0.000 0.447 126 A N 1.325 124.092 122.820 -0.089 0.000 1.877 126 A HA -0.257 4.063 4.320 0.001 0.000 0.216 126 A C 2.386 179.846 177.584 -0.207 0.000 1.186 126 A CA 2.185 54.142 52.037 -0.133 0.000 0.620 126 A CB -0.575 18.339 19.000 -0.144 0.000 0.822 126 A HN 0.690 nan 8.150 nan 0.000 0.443 127 R N -0.268 120.033 120.500 -0.331 0.000 2.092 127 R HA 0.009 4.349 4.340 0.001 0.000 0.231 127 R C 1.838 178.040 176.300 -0.162 0.000 1.119 127 R CA 1.686 57.599 56.100 -0.311 0.000 0.970 127 R CB -0.662 29.389 30.300 -0.415 0.000 0.864 127 R HN 0.450 nan 8.270 nan 0.000 0.440 128 L N 1.036 122.184 121.223 -0.126 0.000 2.044 128 L HA -0.057 4.283 4.340 0.001 0.000 0.205 128 L C 2.592 179.418 176.870 -0.074 0.000 1.075 128 L CA 0.619 55.410 54.840 -0.083 0.000 0.747 128 L CB -0.314 41.705 42.059 -0.066 0.000 0.903 128 L HN -0.000 nan 8.230 nan 0.000 0.435 129 V N 0.317 120.187 119.914 -0.073 0.000 2.343 129 V HA -0.289 3.831 4.120 0.001 0.000 0.247 129 V C 2.797 178.848 176.094 -0.071 0.000 1.051 129 V CA 1.823 64.085 62.300 -0.063 0.000 1.036 129 V CB -0.954 30.841 31.823 -0.047 0.000 0.654 129 V HN 0.469 nan 8.190 nan 0.000 0.451 130 A N 0.125 122.895 122.820 -0.082 0.000 1.908 130 A HA -0.158 4.162 4.320 0.001 0.000 0.218 130 A C 2.426 179.967 177.584 -0.072 0.000 1.181 130 A CA 2.206 54.195 52.037 -0.080 0.000 0.627 130 A CB -0.821 18.125 19.000 -0.090 0.000 0.818 130 A HN 0.591 nan 8.150 nan 0.000 0.445 131 A N -0.968 121.809 122.820 -0.072 0.000 1.972 131 A HA -0.084 4.237 4.320 0.001 0.000 0.219 131 A C 2.460 180.012 177.584 -0.053 0.000 1.169 131 A CA 2.151 54.154 52.037 -0.057 0.000 0.635 131 A CB -0.809 18.159 19.000 -0.054 0.000 0.810 131 A HN 0.571 nan 8.150 nan 0.000 0.446 132 S N -0.426 115.240 115.700 -0.057 0.000 2.357 132 S HA -0.071 4.399 4.470 0.001 0.000 0.221 132 S C 1.905 176.467 174.600 -0.063 0.000 1.031 132 S CA 1.233 59.400 58.200 -0.055 0.000 0.982 132 S CB -0.474 62.693 63.200 -0.055 0.000 0.853 132 S HN 0.493 nan 8.310 nan 0.000 0.458 133 I N 1.862 122.386 120.570 -0.077 0.000 2.286 133 I HA -0.152 4.018 4.170 0.001 0.000 0.248 133 I C 2.760 178.830 176.117 -0.078 0.000 1.115 133 I CA 1.065 62.308 61.300 -0.095 0.000 1.392 133 I CB -0.536 37.393 38.000 -0.118 0.000 1.065 133 I HN 0.373 nan 8.210 nan 0.000 0.418 134 A N 0.718 123.500 122.820 -0.063 0.000 2.076 134 A HA -0.131 4.190 4.320 0.001 0.000 0.220 134 A C 2.375 179.933 177.584 -0.043 0.000 1.160 134 A CA 1.829 53.836 52.037 -0.050 0.000 0.653 134 A CB -0.577 18.398 19.000 -0.043 0.000 0.801 134 A HN 0.462 nan 8.150 nan 0.000 0.455 135 A N -0.950 121.844 122.820 -0.044 0.000 2.218 135 A HA 0.607 4.928 4.320 0.001 0.000 0.209 135 A C 1.331 178.893 177.584 -0.037 0.000 1.168 135 A CA 0.709 52.724 52.037 -0.036 0.000 0.804 135 A CB -0.627 18.353 19.000 -0.033 0.000 0.834 135 A HN 0.894 nan 8.150 nan 0.000 0.482 136 A N 0.451 123.243 122.820 -0.047 0.000 2.366 136 A HA 0.463 4.784 4.320 0.001 0.000 0.249 136 A C -0.012 177.550 177.584 -0.036 0.000 1.084 136 A CA -0.414 51.596 52.037 -0.046 0.000 0.794 136 A CB 0.160 19.121 19.000 -0.065 0.000 1.034 136 A HN 0.335 nan 8.150 nan 0.000 0.491 137 E N 1.438 121.621 120.200 -0.028 0.000 2.344 137 E HA 0.259 4.610 4.350 0.001 0.000 0.270 137 E C -2.256 174.332 176.600 -0.021 0.000 1.021 137 E CA -1.594 54.794 56.400 -0.020 0.000 0.887 137 E CB 0.020 29.713 29.700 -0.013 0.000 0.997 137 E HN 0.354 nan 8.360 nan 0.000 0.429 138 P HA 0.116 nan 4.420 nan 0.000 0.269 138 P C 0.024 177.322 177.300 -0.005 0.000 1.215 138 P CA -0.289 62.803 63.100 -0.014 0.000 0.780 138 P CB 0.607 32.301 31.700 -0.010 0.000 0.898 139 R N 0.729 121.230 120.500 0.002 0.000 2.738 139 R HA 0.314 4.654 4.340 0.001 0.000 0.275 139 R C 2.102 178.407 176.300 0.009 0.000 1.121 139 R CA 0.558 56.665 56.100 0.011 0.000 1.207 139 R CB -1.120 29.194 30.300 0.024 0.000 1.141 139 R HN 0.561 nan 8.270 nan 0.000 0.571 140 E N 0.961 121.166 120.200 0.009 0.000 2.160 140 E HA -0.216 4.135 4.350 0.001 0.000 0.195 140 E C 0.958 177.562 176.600 0.008 0.000 0.991 140 E CA 1.768 58.172 56.400 0.006 0.000 0.810 140 E CB -0.961 28.742 29.700 0.005 0.000 0.742 140 E HN 0.694 nan 8.360 nan 0.000 0.466 141 N N -0.595 118.111 118.700 0.011 0.000 2.521 141 N HA 0.201 4.942 4.740 0.001 0.000 0.188 141 N C 1.524 177.044 175.510 0.017 0.000 1.146 141 N CA 1.158 54.216 53.050 0.015 0.000 0.893 141 N CB 0.273 38.770 38.487 0.018 0.000 0.975 141 N HN 0.808 nan 8.380 nan 0.000 0.451 142 G N -0.455 108.352 108.800 0.012 0.000 2.199 142 G HA2 -0.332 3.628 3.960 0.001 0.000 0.254 142 G HA3 -0.332 3.628 3.960 0.001 0.000 0.254 142 G C -0.256 174.647 174.900 0.006 0.000 0.982 142 G CA 0.260 45.365 45.100 0.009 0.000 0.632 142 G HN 0.628 nan 8.290 nan 0.000 0.529 143 E N 0.290 120.496 120.200 0.011 0.000 2.259 143 E HA 0.567 4.917 4.350 0.001 0.000 0.281 143 E C 1.457 178.050 176.600 -0.012 0.000 1.027 143 E CA -0.737 55.667 56.400 0.007 0.000 0.838 143 E CB 0.447 30.164 29.700 0.028 0.000 1.066 143 E HN 0.384 nan 8.360 nan 0.000 0.401 144 R N 2.468 122.946 120.500 -0.037 0.000 2.156 144 R HA 0.226 4.566 4.340 0.001 0.000 0.207 144 R C 0.636 176.845 176.300 -0.152 0.000 1.040 144 R CA 0.577 56.633 56.100 -0.074 0.000 1.013 144 R CB 0.719 30.976 30.300 -0.071 0.000 0.931 144 R HN 0.630 nan 8.270 nan 0.000 0.465 145 G N -0.771 107.939 108.800 -0.150 0.000 2.348 145 G HA2 0.558 4.518 3.960 0.001 0.000 0.296 145 G HA3 0.558 4.518 3.960 0.001 0.000 0.296 145 G C -1.950 172.903 174.900 -0.078 0.000 1.258 145 G CA -0.114 44.809 45.100 -0.295 0.000 0.868 145 G HN 0.235 nan 8.290 nan 0.000 0.488 146 A N -1.022 121.788 122.820 -0.018 0.000 2.594 146 A HA 0.770 5.090 4.320 0.001 0.000 0.296 146 A C -1.545 176.121 177.584 0.138 0.000 1.061 146 A CA -0.496 51.615 52.037 0.122 0.000 0.689 146 A CB 1.096 20.235 19.000 0.232 0.000 1.280 146 A HN 1.098 nan 8.150 nan 0.000 0.406 147 L N 1.104 122.373 121.223 0.077 0.000 2.346 147 L HA 0.745 5.085 4.340 0.001 0.000 0.274 147 L C -0.893 176.012 176.870 0.058 0.000 1.007 147 L CA -1.184 53.695 54.840 0.065 0.000 0.818 147 L CB 2.079 44.154 42.059 0.027 0.000 1.284 147 L HN 0.444 nan 8.230 nan 0.000 0.424 148 V N 3.930 123.882 119.914 0.062 0.000 2.444 148 V HA 0.445 4.566 4.120 0.001 0.000 0.294 148 V C 0.053 176.186 176.094 0.066 0.000 1.022 148 V CA -0.428 61.901 62.300 0.047 0.000 0.850 148 V CB 1.781 33.619 31.823 0.026 0.000 0.992 148 V HN 0.507 nan 8.190 nan 0.000 0.426 149 L N 3.452 124.709 121.223 0.057 0.000 2.375 149 L HA 0.693 5.033 4.340 0.001 0.000 0.268 149 L C 0.213 177.132 176.870 0.081 0.000 1.058 149 L CA -0.419 54.460 54.840 0.064 0.000 0.803 149 L CB 1.717 43.803 42.059 0.045 0.000 1.212 149 L HN 0.503 nan 8.230 nan 0.000 0.451 150 T N 0.773 115.375 114.554 0.079 0.000 2.786 150 T HA 0.616 4.966 4.350 0.001 0.000 0.283 150 T C 0.206 174.907 174.700 0.003 0.000 0.992 150 T CA -0.378 61.785 62.100 0.105 0.000 0.954 150 T CB 1.912 70.874 68.868 0.157 0.000 0.934 150 T HN 0.749 nan 8.240 nan 0.000 0.440 151 A N 2.726 125.536 122.820 -0.016 0.000 3.658 151 A HA 0.980 5.300 4.320 0.001 0.000 0.188 151 A C 0.378 177.890 177.584 -0.120 0.000 1.601 151 A CA -0.421 51.544 52.037 -0.119 0.000 1.765 151 A CB 0.402 19.314 19.000 -0.146 0.000 1.546 151 A HN 0.915 nan 8.150 nan 0.000 0.555 152 S N -2.369 113.254 115.700 -0.128 0.000 2.680 152 S HA 0.241 4.712 4.470 0.001 0.000 0.284 152 S C 0.301 174.850 174.600 -0.085 0.000 1.055 152 S CA 0.043 58.219 58.200 -0.040 0.000 0.849 152 S CB -0.031 63.191 63.200 0.038 0.000 1.068 152 S HN 1.414 nan 8.310 nan 0.000 0.453 153 I N 1.775 122.296 120.570 -0.081 0.000 2.916 153 I HA 0.228 4.398 4.170 0.001 0.000 0.267 153 I C 1.968 178.031 176.117 -0.089 0.000 1.263 153 I CA 1.339 62.562 61.300 -0.129 0.000 1.471 153 I CB -0.596 37.215 38.000 -0.315 0.000 1.089 153 I HN 0.583 nan 8.210 nan 0.000 0.468 154 A N 2.147 125.043 122.820 0.128 0.000 2.032 154 A HA -0.090 4.230 4.320 0.001 0.000 0.221 154 A C 2.353 179.987 177.584 0.083 0.000 1.165 154 A CA 1.708 53.938 52.037 0.322 0.000 0.645 154 A CB -1.483 17.821 19.000 0.507 0.000 0.807 154 A HN 0.576 nan 8.150 nan 0.000 0.453 155 G N -2.476 106.256 108.800 -0.114 0.000 2.509 155 G HA2 -0.057 3.904 3.960 0.001 0.000 0.218 155 G HA3 -0.057 3.904 3.960 0.001 0.000 0.218 155 G C 1.241 176.001 174.900 -0.234 0.000 1.124 155 G CA 1.123 46.076 45.100 -0.244 0.000 0.776 155 G HN 0.582 nan 8.290 nan 0.000 0.547 156 Y N -0.418 119.880 120.300 -0.002 0.000 2.522 156 Y HA 0.334 4.884 4.550 0.001 0.000 0.277 156 Y C 1.198 177.117 175.900 0.031 0.000 1.104 156 Y CA -0.005 58.096 58.100 0.001 0.000 1.260 156 Y CB 0.695 39.138 38.460 -0.029 0.000 1.151 156 Y HN 0.153 nan 8.280 nan 0.000 0.539 157 E N -0.131 120.200 120.200 0.218 0.000 4.170 157 E HA 0.305 4.655 4.350 0.001 0.000 0.215 157 E C 0.174 176.948 176.600 0.290 0.000 1.119 157 E CA -0.337 56.192 56.400 0.215 0.000 1.396 157 E CB 0.509 30.327 29.700 0.196 0.000 1.182 157 E HN 0.234 nan 8.360 nan 0.000 0.438 158 G N 1.064 109.998 108.800 0.223 0.000 2.414 158 G HA2 -0.007 3.953 3.960 0.001 0.000 0.236 158 G HA3 -0.007 3.953 3.960 0.001 0.000 0.236 158 G C -0.030 174.972 174.900 0.171 0.000 1.293 158 G CA -0.053 45.176 45.100 0.216 0.000 0.869 158 G HN 0.177 nan 8.290 nan 0.000 0.556 159 Q N 0.136 120.014 119.800 0.130 0.000 2.204 159 Q HA 0.387 4.728 4.340 0.001 0.000 0.254 159 Q C 0.257 176.277 176.000 0.034 0.000 0.981 159 Q CA -0.897 54.935 55.803 0.048 0.000 0.897 159 Q CB 2.162 30.860 28.738 -0.067 0.000 1.273 159 Q HN 0.520 nan 8.270 nan 0.000 0.464 160 I N 1.231 121.808 120.570 0.012 0.000 2.741 160 I HA -0.083 4.088 4.170 0.001 0.000 0.288 160 I C 1.166 177.287 176.117 0.006 0.000 1.192 160 I CA 1.320 62.627 61.300 0.012 0.000 1.426 160 I CB -0.107 37.894 38.000 0.001 0.000 1.367 160 I HN 1.043 nan 8.210 nan 0.000 0.563 161 G N 4.773 113.587 108.800 0.024 0.000 2.176 161 G HA2 -0.225 3.736 3.960 0.001 0.000 0.253 161 G HA3 -0.225 3.736 3.960 0.001 0.000 0.253 161 G C 0.505 175.430 174.900 0.042 0.000 0.979 161 G CA -0.279 44.837 45.100 0.026 0.000 0.641 161 G HN 0.578 nan 8.290 nan 0.000 0.530 162 Q N 0.628 120.463 119.800 0.058 0.000 2.155 162 Q HA 0.200 4.540 4.340 0.001 0.000 0.273 162 Q C 1.962 178.049 176.000 0.145 0.000 0.857 162 Q CA 0.805 56.663 55.803 0.090 0.000 1.116 162 Q CB 0.340 29.117 28.738 0.064 0.000 1.209 162 Q HN 0.737 nan 8.270 nan 0.000 0.460 163 T N -2.497 112.145 114.554 0.147 0.000 2.759 163 T HA -0.134 4.217 4.350 0.001 0.000 0.269 163 T C 1.854 176.705 174.700 0.253 0.000 1.042 163 T CA 1.339 63.549 62.100 0.184 0.000 1.140 163 T CB 0.047 69.017 68.868 0.169 0.000 0.864 163 T HN 0.226 nan 8.240 nan 0.000 0.455 164 A N 0.482 123.458 122.820 0.261 0.000 1.873 164 A HA 0.036 4.356 4.320 0.001 0.000 0.215 164 A C 2.199 179.790 177.584 0.012 0.000 1.186 164 A CA 1.434 53.540 52.037 0.114 0.000 0.616 164 A CB -1.260 17.789 19.000 0.080 0.000 0.823 164 A HN 0.559 nan 8.150 nan 0.000 0.442 165 Y N 0.623 120.897 120.300 -0.044 0.000 2.181 165 Y HA -0.083 4.467 4.550 0.001 0.000 0.288 165 Y C 2.706 178.557 175.900 -0.082 0.000 1.146 165 Y CA 1.187 59.223 58.100 -0.108 0.000 1.164 165 Y CB -0.519 37.870 38.460 -0.118 0.000 0.982 165 Y HN 0.318 nan 8.280 nan 0.000 0.515 166 A N 0.389 123.258 122.820 0.081 0.000 1.892 166 A HA -0.215 4.105 4.320 0.001 0.000 0.218 166 A C 2.431 179.988 177.584 -0.045 0.000 1.188 166 A CA 2.278 54.327 52.037 0.021 0.000 0.631 166 A CB -1.555 17.509 19.000 0.107 0.000 0.822 166 A HN 0.591 nan 8.150 nan 0.000 0.447 167 A N -0.369 122.458 122.820 0.012 0.000 1.898 167 A HA 0.188 4.508 4.320 0.001 0.000 0.216 167 A C 2.527 180.064 177.584 -0.079 0.000 1.181 167 A CA 2.120 54.170 52.037 0.021 0.000 0.620 167 A CB -1.048 18.062 19.000 0.182 0.000 0.819 167 A HN 1.087 nan 8.150 nan 0.000 0.442 168 A N -0.351 122.372 122.820 -0.161 0.000 1.877 168 A HA -0.139 4.181 4.320 0.001 0.000 0.216 168 A C 2.080 179.542 177.584 -0.203 0.000 1.186 168 A CA 1.833 53.769 52.037 -0.169 0.000 0.620 168 A CB -0.325 18.588 19.000 -0.145 0.000 0.822 168 A HN 0.331 nan 8.150 nan 0.000 0.443 169 K N -0.129 120.064 120.400 -0.345 0.000 2.155 169 K HA 0.101 4.421 4.320 0.001 0.000 0.203 169 K C 2.204 178.648 176.600 -0.261 0.000 1.052 169 K CA 1.163 57.230 56.287 -0.367 0.000 0.948 169 K CB -0.836 31.318 32.500 -0.577 0.000 0.728 169 K HN 0.438 nan 8.250 nan 0.000 0.448 170 A N 1.217 123.907 122.820 -0.216 0.000 1.933 170 A HA -0.088 4.232 4.320 0.001 0.000 0.218 170 A C 2.463 179.975 177.584 -0.121 0.000 1.175 170 A CA 2.062 53.992 52.037 -0.179 0.000 0.628 170 A CB -1.125 17.812 19.000 -0.105 0.000 0.814 170 A HN 0.359 nan 8.150 nan 0.000 0.444 171 G N -0.453 108.292 108.800 -0.091 0.000 2.446 171 G HA2 -0.166 3.795 3.960 0.001 0.000 0.217 171 G HA3 -0.166 3.795 3.960 0.001 0.000 0.217 171 G C 1.512 176.382 174.900 -0.050 0.000 1.168 171 G CA 1.369 46.434 45.100 -0.057 0.000 0.771 171 G HN 0.342 nan 8.290 nan 0.000 0.551 172 V N 1.078 120.951 119.914 -0.067 0.000 2.358 172 V HA -0.135 3.985 4.120 0.001 0.000 0.246 172 V C 2.779 178.842 176.094 -0.053 0.000 1.047 172 V CA 1.452 63.727 62.300 -0.041 0.000 1.035 172 V CB -0.409 31.380 31.823 -0.056 0.000 0.658 172 V HN 0.392 nan 8.190 nan 0.000 0.452 173 I N 0.917 121.420 120.570 -0.112 0.000 2.118 173 I HA -0.234 3.936 4.170 0.001 0.000 0.241 173 I C 2.569 178.660 176.117 -0.044 0.000 1.070 173 I CA 2.024 63.254 61.300 -0.116 0.000 1.327 173 I CB -0.895 36.941 38.000 -0.275 0.000 1.034 173 I HN 0.425 nan 8.210 nan 0.000 0.405 174 G N 0.455 109.231 108.800 -0.040 0.000 2.422 174 G HA2 -0.221 3.740 3.960 0.001 0.000 0.218 174 G HA3 -0.221 3.740 3.960 0.001 0.000 0.218 174 G C 1.619 176.524 174.900 0.008 0.000 1.140 174 G CA 0.270 45.367 45.100 -0.006 0.000 0.775 174 G HN 0.258 nan 8.290 nan 0.000 0.545 175 L N 1.438 122.668 121.223 0.011 0.000 2.127 175 L HA -0.048 4.292 4.340 0.001 0.000 0.211 175 L C 2.811 179.709 176.870 0.046 0.000 1.089 175 L CA 2.385 57.251 54.840 0.043 0.000 0.757 175 L CB -0.974 41.129 42.059 0.074 0.000 0.899 175 L HN 0.187 nan 8.230 nan 0.000 0.434 176 T N -0.123 114.448 114.554 0.029 0.000 2.607 176 T HA -0.251 4.100 4.350 0.001 0.000 0.267 176 T C 1.834 176.547 174.700 0.023 0.000 1.049 176 T CA 2.075 64.191 62.100 0.026 0.000 1.162 176 T CB -0.492 68.388 68.868 0.021 0.000 0.863 176 T HN 0.349 nan 8.240 nan 0.000 0.424 177 I N 1.517 122.100 120.570 0.021 0.000 2.315 177 I HA -0.010 4.161 4.170 0.001 0.000 0.248 177 I C 2.466 178.593 176.117 0.016 0.000 1.117 177 I CA 0.849 62.158 61.300 0.014 0.000 1.404 177 I CB -0.842 37.167 38.000 0.015 0.000 1.071 177 I HN 0.205 nan 8.210 nan 0.000 0.419 178 A N 0.391 123.226 122.820 0.026 0.000 1.898 178 A HA -0.057 4.264 4.320 0.001 0.000 0.216 178 A C 2.503 180.110 177.584 0.039 0.000 1.181 178 A CA 1.765 53.821 52.037 0.032 0.000 0.620 178 A CB -1.284 17.739 19.000 0.039 0.000 0.819 178 A HN 0.505 nan 8.150 nan 0.000 0.442 179 A N -0.172 122.677 122.820 0.049 0.000 1.898 179 A HA 0.198 4.519 4.320 0.001 0.000 0.216 179 A C 2.495 180.089 177.584 0.016 0.000 1.181 179 A CA 1.971 54.034 52.037 0.044 0.000 0.620 179 A CB -0.987 18.042 19.000 0.049 0.000 0.819 179 A HN 1.030 nan 8.150 nan 0.000 0.442 180 A N -0.112 122.714 122.820 0.009 0.000 1.902 180 A HA -0.180 4.141 4.320 0.001 0.000 0.217 180 A C 2.252 179.831 177.584 -0.009 0.000 1.181 180 A CA 1.659 53.692 52.037 -0.007 0.000 0.623 180 A CB -0.451 18.540 19.000 -0.015 0.000 0.818 180 A HN 0.550 nan 8.150 nan 0.000 0.443 181 R N -0.688 119.811 120.500 -0.002 0.000 2.066 181 R HA -0.116 4.225 4.340 0.001 0.000 0.232 181 R C 1.864 178.165 176.300 0.002 0.000 1.131 181 R CA 1.478 57.576 56.100 -0.002 0.000 0.955 181 R CB -0.417 29.884 30.300 0.003 0.000 0.851 181 R HN 0.470 nan 8.270 nan 0.000 0.432 182 D N 0.522 120.928 120.400 0.010 0.000 2.104 182 D HA -0.125 4.515 4.640 0.001 0.000 0.194 182 D C 1.547 177.847 176.300 0.001 0.000 0.994 182 D CA 1.153 55.160 54.000 0.012 0.000 0.830 182 D CB 0.053 40.868 40.800 0.025 0.000 0.959 182 D HN 0.125 nan 8.370 nan 0.000 0.452 183 L N 0.342 121.561 121.223 -0.006 0.000 2.591 183 L HA 0.031 4.371 4.340 0.001 0.000 0.228 183 L C 2.164 179.024 176.870 -0.016 0.000 1.133 183 L CA 0.220 55.051 54.840 -0.015 0.000 0.880 183 L CB -0.173 41.873 42.059 -0.022 0.000 1.033 183 L HN 0.044 nan 8.230 nan 0.000 0.450 184 S N -0.468 115.224 115.700 -0.013 0.000 2.383 184 S HA -0.211 4.260 4.470 0.001 0.000 0.229 184 S C 2.154 176.748 174.600 -0.011 0.000 1.030 184 S CA 1.392 59.583 58.200 -0.015 0.000 1.002 184 S CB -0.569 62.621 63.200 -0.015 0.000 0.829 184 S HN 0.548 nan 8.310 nan 0.000 0.467 185 S N 1.890 117.585 115.700 -0.009 0.000 2.474 185 S HA 0.258 4.728 4.470 0.001 0.000 0.235 185 S C 1.715 176.309 174.600 -0.011 0.000 0.997 185 S CA 0.541 58.736 58.200 -0.007 0.000 0.949 185 S CB -0.561 62.635 63.200 -0.006 0.000 0.766 185 S HN 0.834 nan 8.310 nan 0.000 0.517 186 A N 0.736 123.547 122.820 -0.016 0.000 2.308 186 A HA 0.620 4.941 4.320 0.001 0.000 0.217 186 A C 1.540 179.110 177.584 -0.023 0.000 1.216 186 A CA 0.232 52.256 52.037 -0.021 0.000 0.864 186 A CB -0.900 18.083 19.000 -0.028 0.000 0.902 186 A HN 1.406 nan 8.150 nan 0.000 0.499 187 G N -0.010 108.779 108.800 -0.018 0.000 2.295 187 G HA2 -0.229 3.731 3.960 0.001 0.000 0.287 187 G HA3 -0.229 3.731 3.960 0.001 0.000 0.287 187 G C -0.127 174.759 174.900 -0.022 0.000 1.055 187 G CA 0.587 45.678 45.100 -0.015 0.000 0.922 187 G HN 0.526 nan 8.290 nan 0.000 0.503 188 I N 0.184 120.738 120.570 -0.026 0.000 2.382 188 I HA 0.371 4.541 4.170 0.001 0.000 0.286 188 I C 0.871 176.978 176.117 -0.018 0.000 1.002 188 I CA -0.868 60.415 61.300 -0.029 0.000 1.135 188 I CB 1.210 39.184 38.000 -0.042 0.000 1.288 188 I HN 0.059 nan 8.210 nan 0.000 0.448 189 R N 4.612 125.109 120.500 -0.005 0.000 2.490 189 R HA 0.615 4.955 4.340 0.001 0.000 0.278 189 R C -0.965 175.335 176.300 0.001 0.000 1.069 189 R CA -0.540 55.555 56.100 -0.008 0.000 1.080 189 R CB 1.537 31.832 30.300 -0.008 0.000 1.030 189 R HN 0.331 nan 8.270 nan 0.000 0.491 190 V N 3.475 123.385 119.914 -0.006 0.000 2.525 190 V HA 0.370 4.490 4.120 0.001 0.000 0.299 190 V C -0.450 175.645 176.094 0.003 0.000 1.034 190 V CA -0.896 61.406 62.300 0.004 0.000 0.863 190 V CB 1.634 33.459 31.823 0.005 0.000 0.999 190 V HN 0.808 nan 8.190 nan 0.000 0.423 191 N N 1.863 120.569 118.700 0.010 0.000 2.571 191 N HA 0.650 5.390 4.740 0.001 0.000 0.273 191 N C -1.042 174.479 175.510 0.020 0.000 1.340 191 N CA -0.548 52.509 53.050 0.012 0.000 0.789 191 N CB 2.706 41.197 38.487 0.006 0.000 1.514 191 N HN 0.556 nan 8.380 nan 0.000 0.499 192 T N 0.842 115.410 114.554 0.024 0.000 2.886 192 T HA 0.539 4.889 4.350 0.001 0.000 0.292 192 T C -0.162 174.554 174.700 0.026 0.000 1.012 192 T CA -0.440 61.675 62.100 0.026 0.000 0.982 192 T CB 1.309 70.188 68.868 0.019 0.000 1.018 192 T HN 0.250 nan 8.240 nan 0.000 0.451 193 I N 2.295 122.880 120.570 0.025 0.000 2.336 193 I HA 0.586 4.757 4.170 0.001 0.000 0.292 193 I C 0.305 176.474 176.117 0.086 0.000 0.991 193 I CA -0.927 60.391 61.300 0.030 0.000 1.227 193 I CB 1.413 39.371 38.000 -0.069 0.000 1.366 193 I HN 0.668 nan 8.210 nan 0.000 0.466 194 A N 8.602 131.466 122.820 0.074 0.000 2.540 194 A HA 0.649 4.970 4.320 0.001 0.000 0.340 194 A C -2.576 175.054 177.584 0.077 0.000 1.424 194 A CA -1.539 50.532 52.037 0.056 0.000 0.940 194 A CB -0.232 18.802 19.000 0.056 0.000 1.149 194 A HN 0.331 nan 8.150 nan 0.000 0.505 195 P HA 0.346 nan 4.420 nan 0.000 0.274 195 P C 0.903 178.233 177.300 0.051 0.000 1.237 195 P CA 0.061 63.232 63.100 0.118 0.000 0.793 195 P CB 1.197 32.999 31.700 0.171 0.000 0.977 196 G N 0.349 109.170 108.800 0.035 0.000 3.286 196 G HA2 0.219 4.180 3.960 0.001 0.000 0.173 196 G HA3 0.219 4.180 3.960 0.001 0.000 0.173 196 G C -0.697 174.299 174.900 0.160 0.000 1.704 196 G CA -0.170 44.942 45.100 0.020 0.000 1.041 196 G HN 0.437 nan 8.290 nan 0.000 0.561 197 T N 2.411 117.070 114.554 0.174 0.000 2.727 197 T HA 0.523 4.874 4.350 0.001 0.000 0.298 197 T C -0.125 174.566 174.700 -0.016 0.000 0.942 197 T CA -0.159 61.994 62.100 0.087 0.000 0.997 197 T CB 0.858 69.778 68.868 0.087 0.000 0.917 197 T HN 0.078 nan 8.240 nan 0.000 0.487 198 M N 2.439 122.006 119.600 -0.055 0.000 2.508 198 M HA 0.410 4.891 4.480 0.001 0.000 0.327 198 M C 0.343 176.576 176.300 -0.111 0.000 1.160 198 M CA -1.299 53.965 55.300 -0.061 0.000 0.980 198 M CB 1.575 34.146 32.600 -0.048 0.000 1.693 198 M HN 0.416 nan 8.290 nan 0.000 0.452 199 K N 2.496 122.843 120.400 -0.088 0.000 2.155 199 K HA 0.150 4.470 4.320 0.001 0.000 0.240 199 K C -0.116 176.432 176.600 -0.086 0.000 1.193 199 K CA -0.026 56.205 56.287 -0.095 0.000 1.104 199 K CB -0.121 32.340 32.500 -0.066 0.000 1.558 199 K HN 0.832 nan 8.250 nan 0.000 0.313 200 T N 0.068 114.559 114.554 -0.104 0.000 2.788 200 T HA 0.239 4.589 4.350 0.001 0.000 0.280 200 T C -1.729 172.926 174.700 -0.075 0.000 0.984 200 T CA -1.703 60.342 62.100 -0.092 0.000 0.972 200 T CB 0.985 69.793 68.868 -0.099 0.000 1.039 200 T HN 0.131 nan 8.240 nan 0.000 0.530 201 P HA -0.042 nan 4.420 nan 0.000 0.215 201 P C 1.615 178.887 177.300 -0.047 0.000 1.153 201 P CA 0.334 63.406 63.100 -0.046 0.000 0.853 201 P CB -0.137 31.541 31.700 -0.037 0.000 0.788 202 I N -1.354 119.185 120.570 -0.051 0.000 2.315 202 I HA -0.228 3.942 4.170 0.001 0.000 0.251 202 I C 1.797 177.879 176.117 -0.058 0.000 1.125 202 I CA 1.809 63.079 61.300 -0.049 0.000 1.392 202 I CB -0.575 37.394 38.000 -0.051 0.000 1.065 202 I HN -0.129 nan 8.210 nan 0.000 0.424 203 M N 0.336 119.885 119.600 -0.086 0.000 2.492 203 M HA 0.067 4.548 4.480 0.001 0.000 0.262 203 M C 1.233 177.496 176.300 -0.061 0.000 1.090 203 M CA 0.902 56.142 55.300 -0.099 0.000 1.110 203 M CB -1.819 30.684 32.600 -0.162 0.000 1.407 203 M HN 0.350 nan 8.290 nan 0.000 0.470 209 E N -0.430 119.789 120.200 0.032 0.000 2.134 209 E HA 0.614 4.964 4.350 0.001 0.000 0.194 209 E C 2.299 178.923 176.600 0.040 0.000 0.937 209 E CA 1.425 57.842 56.400 0.028 0.000 0.874 209 E CB -0.532 29.179 29.700 0.018 0.000 0.853 209 E HN 1.265 nan 8.360 nan 0.000 0.471 210 A N 0.417 123.269 122.820 0.055 0.000 2.172 210 A HA 0.193 4.513 4.320 0.001 0.000 0.216 210 A C 2.290 179.988 177.584 0.190 0.000 1.154 210 A CA 0.974 53.057 52.037 0.078 0.000 0.701 210 A CB -0.529 18.524 19.000 0.089 0.000 0.789 210 A HN 0.420 nan 8.150 nan 0.000 0.465 211 L N -1.137 120.188 121.223 0.171 0.000 2.191 211 L HA -0.186 4.154 4.340 0.001 0.000 0.212 211 L C 2.936 179.912 176.870 0.176 0.000 1.103 211 L CA 0.987 55.947 54.840 0.199 0.000 0.769 211 L CB -0.476 41.636 42.059 0.089 0.000 0.908 211 L HN 0.461 nan 8.230 nan 0.000 0.438 212 A N 0.444 123.324 122.820 0.100 0.000 2.014 212 A HA -0.141 4.180 4.320 0.001 0.000 0.218 212 A C 2.631 180.241 177.584 0.044 0.000 1.163 212 A CA 1.743 53.819 52.037 0.065 0.000 0.652 212 A CB -0.451 18.570 19.000 0.035 0.000 0.808 212 A HN 0.356 nan 8.150 nan 0.000 0.449 213 K N -0.604 119.799 120.400 0.005 0.000 2.025 213 K HA -0.009 4.311 4.320 0.001 0.000 0.207 213 K C 1.711 178.221 176.600 -0.149 0.000 1.049 213 K CA 1.552 57.766 56.287 -0.122 0.000 0.933 213 K CB -1.131 31.216 32.500 -0.256 0.000 0.714 213 K HN 0.458 nan 8.250 nan 0.000 0.438 214 F N 1.158 121.104 119.950 -0.006 0.000 2.051 214 F HA 0.006 4.533 4.527 0.000 0.000 0.296 214 F C 3.062 178.875 175.800 0.021 0.000 1.122 214 F CA 1.211 59.214 58.000 0.004 0.000 1.201 214 F CB -0.726 38.275 39.000 0.002 0.000 0.978 214 F HN 0.240 nan 8.300 nan 0.000 0.472 215 A N 0.312 123.272 122.820 0.234 0.000 2.009 215 A HA -0.245 4.075 4.320 0.001 0.000 0.222 215 A C 2.359 179.997 177.584 0.091 0.000 1.175 215 A CA 2.028 54.141 52.037 0.128 0.000 0.651 215 A CB -1.392 17.660 19.000 0.087 0.000 0.815 215 A HN 0.378 nan 8.150 nan 0.000 0.459 216 A N -0.226 122.637 122.820 0.071 0.000 1.972 216 A HA -0.181 4.140 4.320 0.001 0.000 0.219 216 A C 1.848 179.466 177.584 0.057 0.000 1.169 216 A CA 1.914 53.980 52.037 0.047 0.000 0.635 216 A CB -0.536 18.474 19.000 0.016 0.000 0.810 216 A HN 0.575 nan 8.150 nan 0.000 0.446 217 N N -0.486 118.259 118.700 0.074 0.000 2.383 217 N HA 0.119 4.859 4.740 0.001 0.000 0.192 217 N C -0.289 175.285 175.510 0.106 0.000 1.141 217 N CA 0.082 53.186 53.050 0.090 0.000 0.851 217 N CB -0.240 38.313 38.487 0.109 0.000 0.976 217 N HN 0.448 nan 8.380 nan 0.000 0.465 218 I N 0.880 121.509 120.570 0.099 0.000 2.328 218 I HA 0.271 4.441 4.170 0.001 0.000 0.287 218 I C -1.534 174.631 176.117 0.080 0.000 1.012 218 I CA -2.110 59.243 61.300 0.088 0.000 1.195 218 I CB 1.851 39.897 38.000 0.077 0.000 1.350 218 I HN -0.121 nan 8.210 nan 0.000 0.464 219 P HA -0.104 nan 4.420 nan 0.000 0.213 219 P C -0.216 177.211 177.300 0.211 0.000 1.170 219 P CA 1.405 64.579 63.100 0.124 0.000 0.898 219 P CB 0.282 32.047 31.700 0.109 0.000 0.787 220 F N -1.996 117.968 119.950 0.023 0.000 2.652 220 F HA 0.353 4.881 4.527 0.001 0.000 0.320 220 F C -2.865 172.945 175.800 0.016 0.000 1.115 220 F CA -2.357 55.654 58.000 0.018 0.000 1.053 220 F CB 0.948 39.955 39.000 0.011 0.000 1.297 220 F HN -0.246 nan 8.300 nan 0.000 0.471 221 P HA 0.179 nan 4.420 nan 0.000 0.271 221 P C -1.248 175.789 177.300 -0.439 0.000 1.218 221 P CA -0.274 62.067 63.100 -1.266 0.000 0.780 221 P CB 0.735 31.905 31.700 -0.883 0.000 0.901 222 K N 3.439 123.678 120.400 -0.269 0.000 2.307 222 K HA 0.190 4.510 4.320 0.001 0.000 0.240 222 K C 0.572 177.142 176.600 -0.050 0.000 1.214 222 K CA -0.133 56.117 56.287 -0.061 0.000 1.149 222 K CB -0.278 32.239 32.500 0.029 0.000 1.668 222 K HN 0.540 nan 8.250 nan 0.000 0.314 223 R N -0.945 119.519 120.500 -0.060 0.000 2.774 223 R HA 0.268 4.608 4.340 0.001 0.000 0.279 223 R C -1.509 174.772 176.300 -0.031 0.000 1.022 223 R CA -1.160 54.918 56.100 -0.037 0.000 0.855 223 R CB 0.148 30.409 30.300 -0.064 0.000 1.279 223 R HN -0.121 nan 8.270 nan 0.000 0.485 224 L N 1.261 122.467 121.223 -0.028 0.000 2.461 224 L HA 0.384 4.725 4.340 0.001 0.000 0.272 224 L C 1.095 177.940 176.870 -0.040 0.000 1.197 224 L CA 0.994 55.809 54.840 -0.041 0.000 0.836 224 L CB 0.774 42.783 42.059 -0.082 0.000 1.105 224 L HN 0.840 nan 8.230 nan 0.000 0.477 225 G N 0.496 109.281 108.800 -0.025 0.000 2.483 225 G HA2 0.436 4.397 3.960 0.001 0.000 0.248 225 G HA3 0.436 4.397 3.960 0.001 0.000 0.248 225 G C -0.036 174.862 174.900 -0.003 0.000 1.248 225 G CA -0.155 44.939 45.100 -0.009 0.000 0.838 225 G HN 0.733 nan 8.290 nan 0.000 0.566 226 T N 0.434 114.993 114.554 0.009 0.000 2.913 226 T HA 0.406 4.757 4.350 0.001 0.000 0.287 226 T C -1.533 173.197 174.700 0.049 0.000 1.008 226 T CA -1.507 60.601 62.100 0.013 0.000 1.067 226 T CB 2.105 70.980 68.868 0.011 0.000 0.996 226 T HN 0.151 nan 8.240 nan 0.000 0.513 227 P HA -0.089 nan 4.420 nan 0.000 0.216 227 P C 1.042 178.420 177.300 0.130 0.000 1.153 227 P CA 0.997 64.134 63.100 0.061 0.000 0.858 227 P CB 0.025 31.734 31.700 0.015 0.000 0.789 228 D N -0.704 119.748 120.400 0.087 0.000 2.178 228 D HA -0.146 4.494 4.640 0.001 0.000 0.201 228 D C 1.855 178.211 176.300 0.093 0.000 0.980 228 D CA 1.039 55.090 54.000 0.086 0.000 0.842 228 D CB -0.388 40.444 40.800 0.054 0.000 0.948 228 D HN 0.329 nan 8.370 nan 0.000 0.472 229 E N -0.477 119.775 120.200 0.087 0.000 2.106 229 E HA -0.136 4.215 4.350 0.001 0.000 0.192 229 E C 1.832 178.491 176.600 0.098 0.000 0.984 229 E CA 0.361 56.803 56.400 0.070 0.000 0.806 229 E CB -0.160 29.568 29.700 0.047 0.000 0.750 229 E HN 0.257 nan 8.360 nan 0.000 0.458 230 F N 1.351 121.309 119.950 0.013 0.000 2.102 230 F HA -0.208 4.319 4.527 0.000 0.000 0.298 230 F C 2.182 178.004 175.800 0.037 0.000 1.105 230 F CA 1.532 59.546 58.000 0.023 0.000 1.239 230 F CB -0.224 38.787 39.000 0.020 0.000 0.991 230 F HN -0.032 nan 8.300 nan 0.000 0.474 231 A N -0.355 122.607 122.820 0.236 0.000 1.933 231 A HA -0.241 4.079 4.320 0.001 0.000 0.218 231 A C 1.852 179.454 177.584 0.030 0.000 1.175 231 A CA 2.023 54.144 52.037 0.139 0.000 0.628 231 A CB -1.240 17.859 19.000 0.166 0.000 0.814 231 A HN 0.541 nan 8.150 nan 0.000 0.444 232 D N -0.283 120.136 120.400 0.032 0.000 2.117 232 D HA -0.048 4.592 4.640 0.001 0.000 0.197 232 D C 2.045 178.352 176.300 0.012 0.000 0.987 232 D CA 1.640 55.656 54.000 0.026 0.000 0.829 232 D CB -0.186 40.625 40.800 0.020 0.000 0.961 232 D HN 0.342 nan 8.370 nan 0.000 0.460 233 A N 0.416 123.199 122.820 -0.061 0.000 1.902 233 A HA 0.005 4.326 4.320 0.001 0.000 0.217 233 A C 2.366 179.912 177.584 -0.064 0.000 1.181 233 A CA 2.230 54.225 52.037 -0.070 0.000 0.623 233 A CB -1.095 17.802 19.000 -0.172 0.000 0.818 233 A HN 0.332 nan 8.150 nan 0.000 0.443 234 A N -0.210 122.479 122.820 -0.219 0.000 1.898 234 A HA 0.186 4.506 4.320 0.001 0.000 0.216 234 A C 2.504 180.073 177.584 -0.026 0.000 1.181 234 A CA 2.022 53.956 52.037 -0.172 0.000 0.620 234 A CB -1.003 17.867 19.000 -0.218 0.000 0.819 234 A HN 1.060 nan 8.150 nan 0.000 0.442 235 A N -1.084 121.750 122.820 0.023 0.000 1.933 235 A HA -0.053 4.267 4.320 0.001 0.000 0.218 235 A C 2.042 179.672 177.584 0.076 0.000 1.175 235 A CA 1.623 53.708 52.037 0.079 0.000 0.628 235 A CB -0.725 18.339 19.000 0.107 0.000 0.814 235 A HN 0.742 nan 8.150 nan 0.000 0.444 236 F N 0.708 120.638 119.950 -0.034 0.000 2.102 236 F HA -0.128 4.399 4.527 0.000 0.000 0.298 236 F C 1.807 177.592 175.800 -0.025 0.000 1.105 236 F CA 1.735 59.714 58.000 -0.035 0.000 1.239 236 F CB -0.294 38.683 39.000 -0.038 0.000 0.991 236 F HN 0.133 nan 8.300 nan 0.000 0.474 237 L N -0.102 121.050 121.223 -0.118 0.000 2.201 237 L HA -0.203 4.137 4.340 0.001 0.000 0.212 237 L C 2.338 179.118 176.870 -0.149 0.000 1.105 237 L CA 0.875 55.603 54.840 -0.187 0.000 0.775 237 L CB -0.672 41.368 42.059 -0.031 0.000 0.913 237 L HN 0.256 nan 8.230 nan 0.000 0.440 238 L N -0.745 120.429 121.223 -0.083 0.000 2.240 238 L HA -0.104 4.237 4.340 0.001 0.000 0.211 238 L C 2.576 179.408 176.870 -0.064 0.000 1.106 238 L CA 1.588 56.410 54.840 -0.029 0.000 0.793 238 L CB -0.632 41.385 42.059 -0.071 0.000 0.927 238 L HN 0.427 nan 8.230 nan 0.000 0.446 239 T N -4.971 109.480 114.554 -0.172 0.000 3.023 239 T HA 0.006 4.356 4.350 0.001 0.000 0.249 239 T C 1.024 175.584 174.700 -0.233 0.000 1.050 239 T CA -0.300 61.668 62.100 -0.220 0.000 1.088 239 T CB -0.189 68.513 68.868 -0.277 0.000 0.946 239 T HN 0.077 nan 8.240 nan 0.000 0.480 240 N N 1.677 120.138 118.700 -0.398 0.000 2.452 240 N HA 0.170 4.910 4.740 0.001 0.000 0.266 240 N C 1.228 176.630 175.510 -0.180 0.000 1.175 240 N CA 0.337 53.168 53.050 -0.365 0.000 0.945 240 N CB 1.244 39.282 38.487 -0.748 0.000 1.063 240 N HN 0.413 nan 8.380 nan 0.000 0.472 241 G N 2.625 111.389 108.800 -0.060 0.000 2.650 241 G HA2 -0.189 3.771 3.960 0.001 0.000 0.214 241 G HA3 -0.189 3.771 3.960 0.001 0.000 0.214 241 G C 0.750 175.718 174.900 0.112 0.000 1.136 241 G CA 0.343 45.454 45.100 0.019 0.000 0.789 241 G HN 0.683 nan 8.290 nan 0.000 0.536 242 Y N -0.141 120.122 120.300 -0.062 0.000 2.442 242 Y HA 0.461 5.012 4.550 0.001 0.000 0.250 242 Y C 0.885 176.767 175.900 -0.029 0.000 1.113 242 Y CA -1.737 56.343 58.100 -0.032 0.000 1.273 242 Y CB 0.390 38.843 38.460 -0.012 0.000 1.138 242 Y HN 0.030 nan 8.280 nan 0.000 0.522 243 I N 2.200 122.751 120.570 -0.033 0.000 2.396 243 I HA 0.155 4.325 4.170 0.001 0.000 0.289 243 I C -0.782 175.276 176.117 -0.099 0.000 1.056 243 I CA 0.219 61.479 61.300 -0.067 0.000 1.365 243 I CB 0.059 38.028 38.000 -0.052 0.000 1.407 243 I HN 0.162 nan 8.210 nan 0.000 0.509 244 N N 4.410 123.044 118.700 -0.110 0.000 2.431 244 N HA 0.378 5.118 4.740 0.001 0.000 0.275 244 N C -0.084 175.385 175.510 -0.069 0.000 1.091 244 N CA 0.299 53.293 53.050 -0.094 0.000 0.922 244 N CB 1.981 40.389 38.487 -0.132 0.000 1.666 244 N HN 0.745 nan 8.380 nan 0.000 0.484 245 G N 1.197 109.975 108.800 -0.036 0.000 2.198 245 G HA2 -0.260 3.700 3.960 0.001 0.000 0.260 245 G HA3 -0.260 3.700 3.960 0.001 0.000 0.260 245 G C -0.132 174.767 174.900 -0.000 0.000 1.025 245 G CA 0.972 46.062 45.100 -0.017 0.000 0.769 245 G HN 0.766 nan 8.290 nan 0.000 0.507 246 E N -0.487 119.717 120.200 0.007 0.000 2.207 246 E HA 0.656 5.006 4.350 0.001 0.000 0.270 246 E C -0.238 176.389 176.600 0.046 0.000 0.927 246 E CA -0.846 55.571 56.400 0.029 0.000 0.799 246 E CB 1.950 31.669 29.700 0.031 0.000 1.172 246 E HN 0.342 nan 8.360 nan 0.000 0.404 247 V N 5.309 125.265 119.914 0.069 0.000 2.370 247 V HA 0.341 4.461 4.120 0.001 0.000 0.283 247 V C -0.039 176.111 176.094 0.095 0.000 1.023 247 V CA -0.616 61.738 62.300 0.089 0.000 0.857 247 V CB 1.173 33.082 31.823 0.143 0.000 0.985 247 V HN 0.833 nan 8.190 nan 0.000 0.443 248 M N 6.163 125.809 119.600 0.076 0.000 2.061 248 M HA 0.495 4.976 4.480 0.001 0.000 0.346 248 M C -0.054 176.283 176.300 0.062 0.000 1.112 248 M CA -0.472 54.865 55.300 0.061 0.000 1.021 248 M CB 0.462 33.093 32.600 0.052 0.000 1.530 248 M HN 0.581 nan 8.290 nan 0.000 0.437 249 R N 3.650 124.187 120.500 0.061 0.000 2.442 249 R HA 0.301 4.642 4.340 0.001 0.000 0.291 249 R C -0.905 175.410 176.300 0.024 0.000 1.069 249 R CA -0.261 55.871 56.100 0.054 0.000 1.022 249 R CB 0.560 30.876 30.300 0.028 0.000 0.976 249 R HN 0.602 nan 8.270 nan 0.000 0.443 250 L N 4.413 125.654 121.223 0.031 0.000 2.433 250 L HA 0.262 4.602 4.340 0.001 0.000 0.256 250 L C -0.945 175.944 176.870 0.030 0.000 1.063 250 L CA 0.065 54.922 54.840 0.029 0.000 0.922 250 L CB 0.910 42.998 42.059 0.049 0.000 1.238 250 L HN 0.724 nan 8.230 nan 0.000 0.466 251 D N 0.964 121.369 120.400 0.009 0.000 2.567 251 D HA 0.204 4.844 4.640 0.001 0.000 0.268 251 D C 1.001 177.304 176.300 0.005 0.000 1.448 251 D CA 0.308 54.308 54.000 -0.000 0.000 0.811 251 D CB -0.100 40.674 40.800 -0.043 0.000 1.192 251 D HN 0.531 nan 8.370 nan 0.000 0.488 252 G N 0.796 109.598 108.800 0.003 0.000 2.258 252 G HA2 -0.012 3.948 3.960 0.001 0.000 0.274 252 G HA3 -0.012 3.948 3.960 0.001 0.000 0.274 252 G C 1.140 176.062 174.900 0.036 0.000 1.021 252 G CA 1.024 46.127 45.100 0.005 0.000 0.798 252 G HN 1.499 nan 8.290 nan 0.000 0.507 253 A N -2.170 120.666 122.820 0.027 0.000 2.979 253 A HA -0.244 4.076 4.320 0.001 0.000 0.260 253 A C 0.877 178.475 177.584 0.023 0.000 1.282 253 A CA 2.541 54.593 52.037 0.025 0.000 0.971 253 A CB -1.781 17.248 19.000 0.048 0.000 1.124 253 A HN 1.982 nan 8.150 nan 0.000 0.826 254 Q N -0.040 119.773 119.800 0.022 0.000 2.361 254 Q HA 0.327 4.668 4.340 0.001 0.000 0.276 254 Q C -0.106 175.887 176.000 -0.011 0.000 1.022 254 Q CA -0.016 55.810 55.803 0.039 0.000 0.898 254 Q CB 0.332 29.118 28.738 0.079 0.000 1.246 254 Q HN 0.459 nan 8.270 nan 0.000 0.410 255 R N 3.615 124.137 120.500 0.037 0.000 2.439 255 R HA 0.296 4.637 4.340 0.001 0.000 0.310 255 R C -1.028 175.373 176.300 0.168 0.000 0.955 255 R CA -0.690 55.426 56.100 0.027 0.000 0.853 255 R CB 0.666 30.984 30.300 0.031 0.000 1.171 255 R HN 0.528 nan 8.270 nan 0.000 0.449 256 F N 2.197 122.191 119.950 0.072 0.000 2.602 256 F HA -0.010 4.517 4.527 0.000 0.000 0.385 256 F C 1.681 177.514 175.800 0.054 0.000 1.063 256 F CA -0.092 57.950 58.000 0.070 0.000 1.233 256 F CB 0.010 39.060 39.000 0.084 0.000 1.067 256 F HN 0.394 nan 8.300 nan 0.000 0.564 257 T N 2.008 116.697 114.554 0.225 0.000 2.816 257 T HA 0.265 4.616 4.350 0.001 0.000 0.282 257 T C -1.663 173.080 174.700 0.072 0.000 0.993 257 T CA -1.610 60.558 62.100 0.113 0.000 0.994 257 T CB 1.180 70.085 68.868 0.062 0.000 1.025 257 T HN 0.248 nan 8.240 nan 0.000 0.529 258 P HA 0.046 nan 4.420 nan 0.000 0.216 258 P C 0.633 177.926 177.300 -0.012 0.000 1.153 258 P CA 1.908 65.025 63.100 0.027 0.000 0.858 258 P CB -0.209 31.504 31.700 0.022 0.000 0.789 259 K N 0.000 120.382 120.400 -0.031 0.000 2.780 259 K HA 0.000 4.320 4.320 0.001 0.000 0.191 259 K CA 0.000 56.248 56.287 -0.066 0.000 0.838 259 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 259 K HN 0.000 nan 8.250 nan 0.000 0.543