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_D DATA FIRST_RESID 2 DATA SEQUENCE TIKQFEGASA IVSGGAGGLG EATVRRLHAD GLGVVIADLA AEKGKALADE DATA SEQUENCE LGNRAEFVST NVTSEDSVLA AIEAANQLGR LRYAVVAHGG FGVAQRIVQR DATA SEQUENCE DGSPADMGGF TKTIDLYLNG TYNVARLVAA SIAAAEPREN GERGALVLTA DATA SEQUENCE SIAGYEGQIG QTAYAAAKAG VIGLTIAAAR DLSSAGIRVN TIAPGTMKTP DATA SEQUENCE IMESXXXXAL 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 0.000 174.703 174.700 0.006 0.000 1.109 2 T CA 0.000 62.120 62.100 0.033 0.000 1.349 2 T CB 0.000 68.903 68.868 0.058 0.000 0.612 3 I N 0.416 120.965 120.570 -0.036 0.000 2.752 3 I HA 0.458 4.627 4.170 -0.002 0.000 0.287 3 I C 1.405 177.455 176.117 -0.111 0.000 1.188 3 I CA -0.189 61.030 61.300 -0.134 0.000 1.427 3 I CB 0.533 38.351 38.000 -0.304 0.000 1.365 3 I HN 0.772 nan 8.210 nan 0.000 0.585 4 K N 4.289 124.636 120.400 -0.089 0.000 2.152 4 K HA -0.195 4.124 4.320 -0.002 0.000 0.206 4 K C 1.710 178.304 176.600 -0.010 0.000 1.048 4 K CA 2.271 58.538 56.287 -0.033 0.000 0.933 4 K CB -1.136 31.347 32.500 -0.030 0.000 0.721 4 K HN 0.897 nan 8.250 nan 0.000 0.447 5 Q N -1.051 118.690 119.800 -0.098 0.000 2.197 5 Q HA -0.050 4.289 4.340 -0.002 0.000 0.207 5 Q C 1.507 177.691 176.000 0.308 0.000 0.984 5 Q CA 1.845 57.648 55.803 0.002 0.000 0.869 5 Q CB -0.149 28.458 28.738 -0.219 0.000 0.906 5 Q HN 0.690 nan 8.270 nan 0.000 0.426 6 F N -0.332 119.664 119.950 0.078 0.000 2.721 6 F HA 0.236 4.762 4.527 -0.002 0.000 0.301 6 F C 0.900 176.744 175.800 0.074 0.000 1.096 6 F CA -0.206 57.854 58.000 0.100 0.000 1.308 6 F CB -0.835 38.174 39.000 0.016 0.000 1.086 6 F HN -0.040 nan 8.300 nan 0.000 0.587 7 E N 0.356 120.688 120.200 0.220 0.000 2.480 7 E HA 0.364 4.713 4.350 -0.002 0.000 0.258 7 E C 1.537 178.201 176.600 0.106 0.000 0.984 7 E CA 0.370 56.845 56.400 0.125 0.000 0.930 7 E CB -0.739 29.006 29.700 0.076 0.000 0.936 7 E HN 0.628 nan 8.360 nan 0.000 0.466 8 G N 0.520 109.366 108.800 0.077 0.000 2.175 8 G HA2 0.089 4.047 3.960 -0.002 0.000 0.265 8 G HA3 0.089 4.047 3.960 -0.002 0.000 0.265 8 G C 0.637 175.569 174.900 0.053 0.000 0.979 8 G CA 0.956 46.087 45.100 0.052 0.000 0.663 8 G HN 1.966 nan 8.290 nan 0.000 0.533 9 A N -0.604 122.267 122.820 0.086 0.000 2.294 9 A HA 0.972 5.290 4.320 -0.002 0.000 0.330 9 A C 0.440 178.053 177.584 0.048 0.000 1.133 9 A CA 0.676 52.760 52.037 0.080 0.000 0.836 9 A CB 1.474 20.590 19.000 0.192 0.000 1.190 9 A HN 1.891 nan 8.150 nan 0.000 0.492 10 S N -0.713 115.004 115.700 0.029 0.000 2.667 10 S HA 0.924 5.393 4.470 -0.002 0.000 0.292 10 S C -0.496 174.127 174.600 0.039 0.000 1.126 10 S CA -0.111 58.099 58.200 0.017 0.000 0.881 10 S CB 1.747 64.950 63.200 0.005 0.000 1.132 10 S HN 2.267 nan 8.310 nan 0.000 0.492 11 A N 0.470 123.305 122.820 0.026 0.000 2.572 11 A HA 0.808 5.126 4.320 -0.002 0.000 0.295 11 A C -1.320 176.281 177.584 0.028 0.000 1.072 11 A CA -0.834 51.230 52.037 0.046 0.000 0.691 11 A CB 1.002 20.010 19.000 0.013 0.000 1.291 11 A HN 0.838 nan 8.150 nan 0.000 0.404 12 I N 1.176 121.767 120.570 0.036 0.000 2.433 12 I HA 0.496 4.665 4.170 -0.002 0.000 0.292 12 I C -0.955 175.194 176.117 0.053 0.000 1.001 12 I CA -0.970 60.349 61.300 0.031 0.000 1.119 12 I CB 2.147 40.156 38.000 0.015 0.000 1.289 12 I HN 0.303 nan 8.210 nan 0.000 0.438 13 V N 4.868 124.818 119.914 0.061 0.000 2.349 13 V HA 0.237 4.355 4.120 -0.002 0.000 0.284 13 V C 0.226 176.377 176.094 0.096 0.000 1.014 13 V CA -0.657 61.696 62.300 0.088 0.000 0.826 13 V CB 1.481 33.360 31.823 0.093 0.000 1.009 13 V HN 0.872 nan 8.190 nan 0.000 0.431 14 S N 3.306 119.079 115.700 0.123 0.000 2.564 14 S HA 0.526 4.995 4.470 -0.002 0.000 0.278 14 S C 1.202 175.908 174.600 0.177 0.000 1.333 14 S CA 0.423 58.711 58.200 0.146 0.000 1.048 14 S CB 1.167 64.494 63.200 0.210 0.000 0.900 14 S HN 2.249 nan 8.310 nan 0.000 0.505 15 G N 2.083 110.975 108.800 0.153 0.000 2.153 15 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.252 15 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.252 15 G C 0.842 175.797 174.900 0.093 0.000 0.994 15 G CA 0.248 45.429 45.100 0.135 0.000 0.698 15 G HN 1.541 nan 8.290 nan 0.000 0.521 16 G N -0.146 108.715 108.800 0.101 0.000 2.559 16 G HA2 0.295 4.253 3.960 -0.002 0.000 0.216 16 G HA3 0.295 4.253 3.960 -0.002 0.000 0.216 16 G C 1.732 176.673 174.900 0.070 0.000 1.126 16 G CA 1.883 47.036 45.100 0.088 0.000 0.778 16 G HN 1.496 nan 8.290 nan 0.000 0.543 17 A N -0.300 122.562 122.820 0.070 0.000 2.014 17 A HA 0.518 4.837 4.320 -0.002 0.000 0.218 17 A C 1.381 178.961 177.584 -0.007 0.000 1.163 17 A CA 1.421 53.471 52.037 0.022 0.000 0.652 17 A CB -0.102 18.896 19.000 -0.003 0.000 0.808 17 A HN 0.762 nan 8.150 nan 0.000 0.449 18 G N -4.274 104.527 108.800 0.001 0.000 2.682 18 G HA2 0.595 4.553 3.960 -0.002 0.000 0.290 18 G HA3 0.595 4.553 3.960 -0.002 0.000 0.290 18 G C 0.395 175.282 174.900 -0.022 0.000 1.425 18 G CA -0.004 45.087 45.100 -0.015 0.000 0.807 18 G HN 1.481 nan 8.290 nan 0.000 0.482 19 G N -0.820 107.958 108.800 -0.036 0.000 2.574 19 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.286 19 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.286 19 G C 1.363 176.216 174.900 -0.079 0.000 1.212 19 G CA 0.552 45.615 45.100 -0.062 0.000 0.979 19 G HN 1.266 nan 8.290 nan 0.000 0.557 20 L N 1.196 122.316 121.223 -0.173 0.000 2.012 20 L HA 0.002 4.340 4.340 -0.002 0.000 0.210 20 L C 3.349 180.152 176.870 -0.111 0.000 1.073 20 L CA 2.129 56.791 54.840 -0.297 0.000 0.748 20 L CB -1.218 40.312 42.059 -0.882 0.000 0.891 20 L HN 0.782 nan 8.230 nan 0.000 0.431 21 G N -0.178 108.577 108.800 -0.076 0.000 2.446 21 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.217 21 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.217 21 G C 1.473 176.409 174.900 0.060 0.000 1.168 21 G CA 0.910 46.034 45.100 0.041 0.000 0.771 21 G HN 0.500 nan 8.290 nan 0.000 0.551 22 E N 0.615 120.833 120.200 0.030 0.000 2.085 22 E HA -0.077 4.272 4.350 -0.002 0.000 0.194 22 E C 2.699 179.325 176.600 0.044 0.000 0.994 22 E CA 1.142 57.559 56.400 0.028 0.000 0.801 22 E CB -0.304 29.398 29.700 0.005 0.000 0.743 22 E HN 0.335 nan 8.360 nan 0.000 0.453 23 A N 0.323 123.176 122.820 0.056 0.000 1.933 23 A HA -0.147 4.172 4.320 -0.002 0.000 0.218 23 A C 2.361 180.013 177.584 0.112 0.000 1.175 23 A CA 1.921 54.006 52.037 0.081 0.000 0.628 23 A CB -0.842 18.214 19.000 0.094 0.000 0.814 23 A HN 0.370 nan 8.150 nan 0.000 0.444 24 T N -0.281 114.363 114.554 0.151 0.000 2.737 24 T HA -0.116 4.233 4.350 -0.002 0.000 0.265 24 T C 1.900 176.658 174.700 0.096 0.000 1.038 24 T CA 1.519 63.711 62.100 0.154 0.000 1.144 24 T CB -0.545 68.463 68.868 0.233 0.000 0.866 24 T HN 0.146 nan 8.240 nan 0.000 0.434 25 V N 1.689 121.653 119.914 0.084 0.000 2.252 25 V HA -0.269 3.850 4.120 -0.002 0.000 0.249 25 V C 2.666 178.805 176.094 0.074 0.000 1.056 25 V CA 1.839 64.178 62.300 0.065 0.000 1.022 25 V CB -0.606 31.246 31.823 0.048 0.000 0.641 25 V HN 0.398 nan 8.190 nan 0.000 0.445 26 R N -0.578 119.960 120.500 0.063 0.000 2.081 26 R HA -0.194 4.145 4.340 -0.002 0.000 0.235 26 R C 2.505 178.873 176.300 0.113 0.000 1.131 26 R CA 1.709 57.853 56.100 0.073 0.000 0.960 26 R CB -0.366 29.963 30.300 0.049 0.000 0.856 26 R HN 0.344 nan 8.270 nan 0.000 0.436 27 R N 1.263 121.819 120.500 0.094 0.000 2.066 27 R HA -0.026 4.312 4.340 -0.002 0.000 0.232 27 R C 1.995 178.347 176.300 0.087 0.000 1.131 27 R CA 1.454 57.609 56.100 0.091 0.000 0.955 27 R CB -0.655 29.695 30.300 0.084 0.000 0.851 27 R HN 0.180 nan 8.270 nan 0.000 0.432 28 L N -0.031 121.225 121.223 0.054 0.000 2.093 28 L HA -0.168 4.170 4.340 -0.002 0.000 0.208 28 L C 2.682 179.548 176.870 -0.008 0.000 1.085 28 L CA 1.644 56.462 54.840 -0.036 0.000 0.755 28 L CB -0.847 41.142 42.059 -0.117 0.000 0.904 28 L HN 0.447 nan 8.230 nan 0.000 0.435 29 H N 0.697 119.751 119.070 -0.026 0.000 2.321 29 H HA -0.150 4.405 4.556 -0.002 0.000 0.300 29 H C 2.103 177.442 175.328 0.020 0.000 1.087 29 H CA 1.680 57.724 56.048 -0.007 0.000 1.319 29 H CB 0.339 30.105 29.762 0.006 0.000 1.379 29 H HN 0.295 nan 8.280 nan 0.000 0.501 30 A N 0.823 123.705 122.820 0.102 0.000 1.972 30 A HA -0.155 4.164 4.320 -0.002 0.000 0.219 30 A C 1.853 179.450 177.584 0.021 0.000 1.169 30 A CA 1.743 53.810 52.037 0.050 0.000 0.635 30 A CB -0.284 18.776 19.000 0.099 0.000 0.810 30 A HN 0.442 nan 8.150 nan 0.000 0.446 31 D N -1.444 118.997 120.400 0.069 0.000 2.363 31 D HA 0.256 4.895 4.640 -0.002 0.000 0.226 31 D C 1.313 177.722 176.300 0.181 0.000 1.020 31 D CA 1.196 55.289 54.000 0.155 0.000 0.892 31 D CB 0.118 41.112 40.800 0.324 0.000 0.900 31 D HN 0.623 nan 8.370 nan 0.000 0.531 32 G N -0.002 108.816 108.800 0.029 0.000 2.168 32 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.197 32 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.197 32 G C 0.116 175.005 174.900 -0.019 0.000 0.997 32 G CA -0.420 44.682 45.100 0.003 0.000 0.658 32 G HN 0.279 nan 8.290 nan 0.000 0.513 33 L N 1.280 122.440 121.223 -0.104 0.000 2.375 33 L HA 0.627 4.965 4.340 -0.002 0.000 0.271 33 L C 1.433 178.266 176.870 -0.062 0.000 1.107 33 L CA -0.338 54.419 54.840 -0.139 0.000 0.806 33 L CB 1.200 43.053 42.059 -0.344 0.000 1.146 33 L HN 0.181 nan 8.230 nan 0.000 0.447 34 G N 2.022 110.812 108.800 -0.017 0.000 2.365 34 G HA2 0.424 4.383 3.960 -0.002 0.000 0.249 34 G HA3 0.424 4.383 3.960 -0.002 0.000 0.249 34 G C -0.630 174.289 174.900 0.032 0.000 1.288 34 G CA -0.194 44.923 45.100 0.029 0.000 0.887 34 G HN 0.323 nan 8.290 nan 0.000 0.524 35 V N 2.789 122.745 119.914 0.071 0.000 2.638 35 V HA 0.326 4.445 4.120 -0.002 0.000 0.306 35 V C -0.114 176.009 176.094 0.048 0.000 1.052 35 V CA -0.817 61.515 62.300 0.054 0.000 0.885 35 V CB 1.947 33.813 31.823 0.071 0.000 0.999 35 V HN 0.548 nan 8.190 nan 0.000 0.424 36 V N 5.773 125.705 119.914 0.031 0.000 2.383 36 V HA 0.411 4.530 4.120 -0.002 0.000 0.275 36 V C 0.086 176.203 176.094 0.039 0.000 1.036 36 V CA -0.315 61.998 62.300 0.021 0.000 0.889 36 V CB 1.460 33.276 31.823 -0.011 0.000 0.985 36 V HN 0.699 nan 8.190 nan 0.000 0.459 37 I N 4.998 125.613 120.570 0.073 0.000 2.347 37 I HA 0.365 4.534 4.170 -0.002 0.000 0.294 37 I C 0.743 176.920 176.117 0.100 0.000 1.090 37 I CA 0.424 61.801 61.300 0.129 0.000 1.314 37 I CB 0.763 38.897 38.000 0.223 0.000 1.423 37 I HN 0.677 nan 8.210 nan 0.000 0.503 38 A N 6.290 129.144 122.820 0.057 0.000 2.273 38 A HA 0.600 4.918 4.320 -0.002 0.000 0.320 38 A C -0.553 177.061 177.584 0.050 0.000 1.358 38 A CA -0.292 51.738 52.037 -0.011 0.000 0.910 38 A CB 0.358 19.340 19.000 -0.028 0.000 1.159 38 A HN 0.672 nan 8.150 nan 0.000 0.526 39 D N 1.808 122.265 120.400 0.095 0.000 2.648 39 D HA 0.257 4.896 4.640 -0.002 0.000 0.244 39 D C 0.060 176.484 176.300 0.206 0.000 1.244 39 D CA -0.476 53.624 54.000 0.167 0.000 0.772 39 D CB 1.561 42.505 40.800 0.241 0.000 1.379 39 D HN 0.292 nan 8.370 nan 0.000 0.428 40 L N 0.656 121.956 121.223 0.129 0.000 2.529 40 L HA 0.281 4.619 4.340 -0.002 0.000 0.223 40 L C 1.143 178.090 176.870 0.129 0.000 1.113 40 L CA 0.215 55.127 54.840 0.119 0.000 0.861 40 L CB 0.217 42.300 42.059 0.040 0.000 1.012 40 L HN 0.318 nan 8.230 nan 0.000 0.461 41 A N 0.248 123.128 122.820 0.099 0.000 2.671 41 A HA 0.501 4.820 4.320 -0.002 0.000 0.306 41 A C 1.292 178.813 177.584 -0.107 0.000 1.473 41 A CA 0.393 52.434 52.037 0.007 0.000 1.155 41 A CB 0.270 19.260 19.000 -0.017 0.000 1.123 41 A HN 0.304 nan 8.150 nan 0.000 0.545 42 A N 1.850 124.616 122.820 -0.091 0.000 1.872 42 A HA -0.096 4.223 4.320 -0.002 0.000 0.214 42 A C 1.899 179.180 177.584 -0.506 0.000 1.187 42 A CA 1.578 53.441 52.037 -0.291 0.000 0.614 42 A CB -0.369 18.663 19.000 0.053 0.000 0.826 42 A HN 0.803 nan 8.150 nan 0.000 0.442 43 E N -0.246 119.800 120.200 -0.257 0.000 2.072 43 E HA -0.252 4.097 4.350 -0.002 0.000 0.191 43 E C 2.015 178.460 176.600 -0.259 0.000 0.985 43 E CA 1.585 57.853 56.400 -0.220 0.000 0.801 43 E CB -0.081 29.547 29.700 -0.121 0.000 0.750 43 E HN 0.446 nan 8.360 nan 0.000 0.452 44 K N 0.061 120.321 120.400 -0.234 0.000 2.057 44 K HA -0.082 4.237 4.320 -0.002 0.000 0.207 44 K C 1.934 178.373 176.600 -0.269 0.000 1.049 44 K CA 1.722 57.893 56.287 -0.193 0.000 0.931 44 K CB -0.735 31.688 32.500 -0.128 0.000 0.714 44 K HN 0.217 nan 8.250 nan 0.000 0.440 45 G N 0.551 109.071 108.800 -0.467 0.000 2.404 45 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.215 45 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.215 45 G C 1.553 176.115 174.900 -0.563 0.000 1.174 45 G CA 1.208 45.975 45.100 -0.557 0.000 0.780 45 G HN 0.345 nan 8.290 nan 0.000 0.537 46 K N 1.226 121.128 120.400 -0.831 0.000 2.057 46 K HA 0.128 4.447 4.320 -0.002 0.000 0.207 46 K C 2.631 179.132 176.600 -0.165 0.000 1.049 46 K CA 1.661 57.741 56.287 -0.345 0.000 0.931 46 K CB -0.710 31.621 32.500 -0.282 0.000 0.714 46 K HN 0.166 nan 8.250 nan 0.000 0.440 47 A N 0.645 123.356 122.820 -0.181 0.000 1.940 47 A HA -0.119 4.199 4.320 -0.002 0.000 0.219 47 A C 2.125 179.656 177.584 -0.088 0.000 1.176 47 A CA 1.669 53.640 52.037 -0.109 0.000 0.631 47 A CB -0.738 18.200 19.000 -0.102 0.000 0.814 47 A HN 0.389 nan 8.150 nan 0.000 0.446 48 L N -0.305 120.858 121.223 -0.100 0.000 2.027 48 L HA -0.018 4.320 4.340 -0.002 0.000 0.206 48 L C 2.675 179.506 176.870 -0.066 0.000 1.074 48 L CA 2.210 57.006 54.840 -0.074 0.000 0.745 48 L CB -0.871 41.151 42.059 -0.061 0.000 0.898 48 L HN 0.328 nan 8.230 nan 0.000 0.433 49 A N -0.730 122.069 122.820 -0.035 0.000 1.902 49 A HA -0.222 4.096 4.320 -0.002 0.000 0.217 49 A C 1.979 179.549 177.584 -0.023 0.000 1.181 49 A CA 1.907 53.940 52.037 -0.007 0.000 0.623 49 A CB -0.871 18.176 19.000 0.078 0.000 0.818 49 A HN 0.545 nan 8.150 nan 0.000 0.443 50 D N -0.638 119.747 120.400 -0.024 0.000 2.117 50 D HA -0.159 4.479 4.640 -0.002 0.000 0.197 50 D C 1.891 178.173 176.300 -0.030 0.000 0.987 50 D CA 1.452 55.440 54.000 -0.020 0.000 0.829 50 D CB -0.380 40.406 40.800 -0.023 0.000 0.961 50 D HN 0.742 nan 8.370 nan 0.000 0.460 51 E N 0.374 120.546 120.200 -0.046 0.000 2.051 51 E HA -0.130 4.218 4.350 -0.002 0.000 0.192 51 E C 2.159 178.722 176.600 -0.063 0.000 0.991 51 E CA 0.611 56.983 56.400 -0.047 0.000 0.799 51 E CB -0.044 29.624 29.700 -0.053 0.000 0.748 51 E HN 0.233 nan 8.360 nan 0.000 0.449 52 L N -0.283 120.868 121.223 -0.121 0.000 2.240 52 L HA 0.116 4.455 4.340 -0.002 0.000 0.211 52 L C 1.444 178.251 176.870 -0.106 0.000 1.106 52 L CA 0.506 55.205 54.840 -0.234 0.000 0.793 52 L CB -0.372 41.360 42.059 -0.545 0.000 0.927 52 L HN 0.421 nan 8.230 nan 0.000 0.446 53 G N 1.017 109.795 108.800 -0.037 0.000 2.512 53 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.210 53 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.210 53 G C 0.123 175.058 174.900 0.058 0.000 1.295 53 G CA 0.063 45.181 45.100 0.031 0.000 0.934 53 G HN 0.353 nan 8.290 nan 0.000 0.554 54 N N 0.025 118.771 118.700 0.076 0.000 2.461 54 N HA 0.056 4.795 4.740 -0.002 0.000 0.188 54 N C 1.536 177.096 175.510 0.084 0.000 1.134 54 N CA 1.049 54.138 53.050 0.065 0.000 0.878 54 N CB -0.004 38.511 38.487 0.047 0.000 0.972 54 N HN 0.662 nan 8.380 nan 0.000 0.456 55 R N -0.410 120.175 120.500 0.142 0.000 2.388 55 R HA 0.385 4.724 4.340 -0.002 0.000 0.247 55 R C -0.362 176.053 176.300 0.193 0.000 0.931 55 R CA 0.086 56.278 56.100 0.154 0.000 1.082 55 R CB 0.445 30.826 30.300 0.135 0.000 1.135 55 R HN 0.215 nan 8.270 nan 0.000 0.525 56 A N 1.259 124.152 122.820 0.122 0.000 2.359 56 A HA 0.446 4.764 4.320 -0.002 0.000 0.303 56 A C -0.823 176.791 177.584 0.051 0.000 1.066 56 A CA -0.729 51.346 52.037 0.063 0.000 0.730 56 A CB 1.351 20.315 19.000 -0.060 0.000 1.211 56 A HN -0.045 nan 8.150 nan 0.000 0.439 57 E N 1.144 121.379 120.200 0.059 0.000 2.238 57 E HA 0.415 4.764 4.350 -0.002 0.000 0.267 57 E C -1.689 174.976 176.600 0.107 0.000 0.887 57 E CA -0.442 55.998 56.400 0.067 0.000 0.769 57 E CB 2.471 32.188 29.700 0.029 0.000 1.187 57 E HN 0.538 nan 8.360 nan 0.000 0.416 58 F N 2.378 122.322 119.950 -0.011 0.000 2.408 58 F HA 0.398 4.923 4.527 -0.002 0.000 0.344 58 F C -0.889 174.905 175.800 -0.010 0.000 1.112 58 F CA -0.697 57.296 58.000 -0.012 0.000 1.096 58 F CB 0.841 39.833 39.000 -0.015 0.000 1.129 58 F HN 0.069 nan 8.300 nan 0.000 0.486 59 V N 5.343 124.672 119.914 -0.974 0.000 2.482 59 V HA 0.230 4.349 4.120 -0.002 0.000 0.295 59 V C -0.212 175.223 176.094 -1.099 0.000 1.026 59 V CA -1.014 60.765 62.300 -0.867 0.000 0.856 59 V CB 1.343 32.945 31.823 -0.369 0.000 1.001 59 V HN 0.854 nan 8.190 nan 0.000 0.424 60 S N 4.000 119.095 115.700 -1.008 0.000 2.506 60 S HA 0.247 4.716 4.470 -0.002 0.000 0.291 60 S C 0.184 174.651 174.600 -0.223 0.000 1.230 60 S CA 0.199 58.152 58.200 -0.411 0.000 1.107 60 S CB -0.193 62.954 63.200 -0.088 0.000 0.942 60 S HN 0.839 nan 8.310 nan 0.000 0.502 61 T N 5.914 120.382 114.554 -0.144 0.000 2.881 61 T HA 0.282 4.631 4.350 -0.002 0.000 0.291 61 T C -0.560 174.086 174.700 -0.090 0.000 0.990 61 T CA -0.799 61.231 62.100 -0.117 0.000 0.976 61 T CB 0.946 69.743 68.868 -0.120 0.000 0.970 61 T HN 0.602 nan 8.240 nan 0.000 0.438 62 N N 2.993 121.639 118.700 -0.089 0.000 2.439 62 N HA 0.126 4.865 4.740 -0.002 0.000 0.249 62 N C 1.456 176.893 175.510 -0.123 0.000 1.003 62 N CA -0.648 52.342 53.050 -0.100 0.000 0.942 62 N CB 1.337 39.779 38.487 -0.074 0.000 1.115 62 N HN 0.484 nan 8.380 nan 0.000 0.505 63 V N 1.721 121.521 119.914 -0.189 0.000 2.867 63 V HA -0.122 3.996 4.120 -0.002 0.000 0.260 63 V C 1.660 177.676 176.094 -0.129 0.000 1.099 63 V CA 2.108 64.286 62.300 -0.204 0.000 1.122 63 V CB -1.498 30.075 31.823 -0.418 0.000 0.708 63 V HN 0.754 nan 8.190 nan 0.000 0.490 64 T N -2.590 111.898 114.554 -0.111 0.000 3.107 64 T HA 0.162 4.511 4.350 -0.002 0.000 0.249 64 T C 0.962 175.637 174.700 -0.043 0.000 1.096 64 T CA 0.647 62.710 62.100 -0.062 0.000 1.012 64 T CB -0.122 68.711 68.868 -0.058 0.000 0.977 64 T HN 0.599 nan 8.240 nan 0.000 0.527 65 S N 0.811 116.480 115.700 -0.051 0.000 2.438 65 S HA 0.282 4.751 4.470 -0.002 0.000 0.293 65 S C 1.043 175.621 174.600 -0.038 0.000 1.141 65 S CA -0.664 57.513 58.200 -0.040 0.000 1.080 65 S CB 1.502 64.676 63.200 -0.043 0.000 0.978 65 S HN 0.478 nan 8.310 nan 0.000 0.479 66 E N 3.336 123.520 120.200 -0.026 0.000 2.038 66 E HA -0.216 4.133 4.350 -0.002 0.000 0.195 66 E C 0.646 177.226 176.600 -0.033 0.000 1.000 66 E CA 1.899 58.284 56.400 -0.026 0.000 0.803 66 E CB -0.087 29.603 29.700 -0.016 0.000 0.750 66 E HN 0.795 nan 8.360 nan 0.000 0.448 67 D N -0.191 120.190 120.400 -0.031 0.000 2.144 67 D HA -0.123 4.516 4.640 -0.002 0.000 0.199 67 D C 1.992 178.265 176.300 -0.044 0.000 0.984 67 D CA 0.980 54.959 54.000 -0.034 0.000 0.834 67 D CB -0.363 40.419 40.800 -0.030 0.000 0.955 67 D HN 0.080 nan 8.370 nan 0.000 0.465 68 S N -0.252 115.418 115.700 -0.050 0.000 2.355 68 S HA -0.102 4.367 4.470 -0.002 0.000 0.222 68 S C 2.116 176.673 174.600 -0.072 0.000 1.031 68 S CA 0.772 58.934 58.200 -0.064 0.000 0.993 68 S CB -0.163 62.997 63.200 -0.067 0.000 0.859 68 S HN 0.023 nan 8.310 nan 0.000 0.453 69 V N 2.110 121.986 119.914 -0.064 0.000 2.427 69 V HA -0.098 4.021 4.120 -0.002 0.000 0.248 69 V C 2.343 178.403 176.094 -0.056 0.000 1.051 69 V CA 1.525 63.788 62.300 -0.062 0.000 1.048 69 V CB -0.656 31.134 31.823 -0.055 0.000 0.666 69 V HN 0.460 nan 8.190 nan 0.000 0.456 70 L N 0.104 121.297 121.223 -0.050 0.000 2.083 70 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 70 L C 2.680 179.520 176.870 -0.049 0.000 1.083 70 L CA 1.545 56.358 54.840 -0.045 0.000 0.752 70 L CB -0.698 41.338 42.059 -0.038 0.000 0.899 70 L HN 0.377 nan 8.230 nan 0.000 0.433 71 A N -0.188 122.598 122.820 -0.057 0.000 1.969 71 A HA -0.107 4.212 4.320 -0.002 0.000 0.218 71 A C 2.520 180.059 177.584 -0.075 0.000 1.169 71 A CA 1.480 53.479 52.037 -0.064 0.000 0.635 71 A CB -0.550 18.407 19.000 -0.071 0.000 0.810 71 A HN 0.395 nan 8.150 nan 0.000 0.445 72 A N -0.000 122.769 122.820 -0.084 0.000 1.902 72 A HA -0.069 4.250 4.320 -0.002 0.000 0.217 72 A C 2.083 179.631 177.584 -0.059 0.000 1.181 72 A CA 1.491 53.477 52.037 -0.085 0.000 0.623 72 A CB -0.562 18.386 19.000 -0.087 0.000 0.818 72 A HN 0.485 nan 8.150 nan 0.000 0.443 73 I N -0.699 119.840 120.570 -0.051 0.000 2.226 73 I HA -0.235 3.934 4.170 -0.002 0.000 0.245 73 I C 2.523 178.616 176.117 -0.039 0.000 1.100 73 I CA 1.739 63.013 61.300 -0.042 0.000 1.374 73 I CB -0.208 37.766 38.000 -0.042 0.000 1.057 73 I HN 0.447 nan 8.210 nan 0.000 0.413 74 E N 1.457 121.632 120.200 -0.040 0.000 2.051 74 E HA -0.225 4.124 4.350 -0.002 0.000 0.192 74 E C 2.144 178.725 176.600 -0.033 0.000 0.991 74 E CA 1.750 58.130 56.400 -0.035 0.000 0.799 74 E CB -0.194 29.485 29.700 -0.035 0.000 0.748 74 E HN 0.405 nan 8.360 nan 0.000 0.449 75 A N 0.911 123.707 122.820 -0.040 0.000 1.908 75 A HA -0.117 4.202 4.320 -0.002 0.000 0.218 75 A C 2.482 180.052 177.584 -0.024 0.000 1.181 75 A CA 2.313 54.329 52.037 -0.036 0.000 0.627 75 A CB -1.183 17.785 19.000 -0.052 0.000 0.818 75 A HN 0.427 nan 8.150 nan 0.000 0.445 76 A N 0.027 122.831 122.820 -0.026 0.000 1.902 76 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 76 A C 1.834 179.409 177.584 -0.015 0.000 1.181 76 A CA 1.667 53.694 52.037 -0.017 0.000 0.623 76 A CB -0.592 18.396 19.000 -0.019 0.000 0.818 76 A HN 0.550 nan 8.150 nan 0.000 0.443 77 N N -0.260 118.427 118.700 -0.021 0.000 2.550 77 N HA -0.065 4.674 4.740 -0.002 0.000 0.186 77 N C 1.212 176.714 175.510 -0.013 0.000 1.110 77 N CA 0.551 53.590 53.050 -0.019 0.000 0.912 77 N CB -0.032 38.440 38.487 -0.024 0.000 0.968 77 N HN 0.477 nan 8.380 nan 0.000 0.448 78 Q N 0.001 119.795 119.800 -0.010 0.000 2.424 78 Q HA 0.163 4.501 4.340 -0.002 0.000 0.204 78 Q C 1.672 177.674 176.000 0.002 0.000 0.933 78 Q CA 0.253 56.053 55.803 -0.005 0.000 0.929 78 Q CB 0.370 29.105 28.738 -0.005 0.000 1.037 78 Q HN 0.425 nan 8.270 nan 0.000 0.511 79 L N -1.095 120.131 121.223 0.004 0.000 2.585 79 L HA 0.277 4.616 4.340 -0.002 0.000 0.226 79 L C 0.932 177.809 176.870 0.011 0.000 1.113 79 L CA 0.275 55.123 54.840 0.013 0.000 0.876 79 L CB 0.466 42.536 42.059 0.019 0.000 1.072 79 L HN 0.148 nan 8.230 nan 0.000 0.468 80 G N -0.318 108.485 108.800 0.005 0.000 2.352 80 G HA2 0.118 4.076 3.960 -0.002 0.000 0.283 80 G HA3 0.118 4.076 3.960 -0.002 0.000 0.283 80 G C -1.761 173.137 174.900 -0.004 0.000 1.308 80 G CA -0.963 44.141 45.100 0.006 0.000 0.892 80 G HN -0.120 nan 8.290 nan 0.000 0.504 81 R N 0.072 120.568 120.500 -0.007 0.000 2.234 81 R HA 0.580 4.919 4.340 -0.002 0.000 0.324 81 R C 0.041 176.313 176.300 -0.048 0.000 1.054 81 R CA -0.907 55.177 56.100 -0.027 0.000 0.912 81 R CB 0.525 30.807 30.300 -0.030 0.000 1.030 81 R HN 0.733 nan 8.270 nan 0.000 0.455 82 L N 5.239 126.429 121.223 -0.056 0.000 2.562 82 L HA 0.132 4.471 4.340 -0.002 0.000 0.271 82 L C 0.223 177.004 176.870 -0.148 0.000 1.167 82 L CA 1.189 55.984 54.840 -0.074 0.000 0.917 82 L CB 0.236 42.261 42.059 -0.058 0.000 1.187 82 L HN 0.788 nan 8.230 nan 0.000 0.482 83 R N 3.435 123.782 120.500 -0.256 0.000 2.517 83 R HA 0.238 4.576 4.340 -0.002 0.000 0.265 83 R C -0.939 174.902 176.300 -0.764 0.000 0.921 83 R CA -0.192 55.571 56.100 -0.561 0.000 1.054 83 R CB 0.652 30.460 30.300 -0.821 0.000 1.340 83 R HN 0.513 nan 8.270 nan 0.000 0.551 84 Y N -0.279 120.000 120.300 -0.034 0.000 2.534 84 Y HA 0.698 5.246 4.550 -0.002 0.000 0.345 84 Y C -0.483 175.396 175.900 -0.034 0.000 1.031 84 Y CA -1.375 56.704 58.100 -0.035 0.000 1.022 84 Y CB 2.172 40.590 38.460 -0.070 0.000 1.292 84 Y HN -0.103 nan 8.280 nan 0.000 0.459 85 A N 1.094 124.005 122.820 0.152 0.000 2.549 85 A HA 0.854 5.172 4.320 -0.002 0.000 0.297 85 A C -2.039 175.603 177.584 0.097 0.000 1.061 85 A CA -0.768 51.326 52.037 0.095 0.000 0.690 85 A CB 1.372 20.406 19.000 0.056 0.000 1.287 85 A HN 0.478 nan 8.150 nan 0.000 0.402 86 V N 1.938 121.909 119.914 0.096 0.000 2.444 86 V HA 0.399 4.517 4.120 -0.002 0.000 0.294 86 V C -0.410 175.768 176.094 0.140 0.000 1.022 86 V CA -0.568 61.802 62.300 0.116 0.000 0.850 86 V CB 1.564 33.465 31.823 0.131 0.000 0.992 86 V HN 0.659 nan 8.190 nan 0.000 0.426 87 V N 4.546 124.544 119.914 0.141 0.000 2.284 87 V HA 0.504 4.622 4.120 -0.002 0.000 0.260 87 V C 0.912 177.074 176.094 0.114 0.000 1.084 87 V CA 0.342 62.735 62.300 0.155 0.000 0.894 87 V CB 0.770 32.676 31.823 0.138 0.000 1.119 87 V HN 1.008 nan 8.190 nan 0.000 0.484 88 A N 3.433 126.334 122.820 0.135 0.000 2.589 88 A HA 0.250 4.569 4.320 -0.002 0.000 0.283 88 A C 0.735 178.330 177.584 0.018 0.000 1.187 88 A CA -0.403 51.672 52.037 0.064 0.000 0.957 88 A CB -0.168 18.899 19.000 0.112 0.000 1.175 88 A HN 0.895 nan 8.150 nan 0.000 0.532 89 H N -0.357 118.761 119.070 0.081 0.000 3.004 89 H HA 0.438 4.992 4.556 -0.002 0.000 0.316 89 H C 0.398 175.829 175.328 0.172 0.000 1.014 89 H CA 0.619 56.715 56.048 0.081 0.000 1.454 89 H CB 0.566 30.354 29.762 0.043 0.000 1.472 89 H HN 0.144 nan 8.280 nan 0.000 0.571 90 G N 1.359 110.281 108.800 0.204 0.000 2.857 90 G HA2 0.595 4.554 3.960 -0.002 0.000 0.217 90 G HA3 0.595 4.554 3.960 -0.002 0.000 0.217 90 G C 0.062 175.149 174.900 0.312 0.000 1.357 90 G CA -0.465 44.754 45.100 0.197 0.000 1.033 90 G HN 1.114 nan 8.290 nan 0.000 0.571 91 G N -3.733 105.178 108.800 0.184 0.000 2.566 91 G HA2 0.520 4.479 3.960 -0.002 0.000 0.599 91 G HA3 0.520 4.479 3.960 -0.002 0.000 0.599 91 G C -0.429 174.543 174.900 0.120 0.000 1.292 91 G CA -0.356 44.845 45.100 0.169 0.000 0.922 91 G HN 1.940 nan 8.290 nan 0.000 0.514 92 F N -0.230 119.750 119.950 0.050 0.000 2.541 92 F HA 0.973 5.499 4.527 -0.002 0.000 0.331 92 F C 1.238 177.086 175.800 0.079 0.000 1.057 92 F CA -0.045 57.862 58.000 -0.155 0.000 0.975 92 F CB 1.148 40.039 39.000 -0.181 0.000 1.246 92 F HN 1.782 nan 8.300 nan 0.000 0.484 93 G N -0.606 108.201 108.800 0.012 0.000 2.553 93 G HA2 0.459 4.418 3.960 -0.002 0.000 0.278 93 G HA3 0.459 4.418 3.960 -0.002 0.000 0.278 93 G C 0.075 175.031 174.900 0.093 0.000 1.349 93 G CA 0.166 45.384 45.100 0.197 0.000 1.037 93 G HN 1.604 nan 8.290 nan 0.000 0.508 94 V N 0.339 120.316 119.914 0.105 0.000 2.521 94 V HA 0.475 4.593 4.120 -0.002 0.000 0.286 94 V C 0.801 176.931 176.094 0.060 0.000 1.034 94 V CA -0.123 62.223 62.300 0.077 0.000 1.045 94 V CB 0.494 32.372 31.823 0.092 0.000 0.974 94 V HN 0.968 nan 8.190 nan 0.000 0.480 95 A N 6.927 129.767 122.820 0.033 0.000 2.527 95 A HA 0.609 4.928 4.320 -0.002 0.000 0.313 95 A C -0.029 177.573 177.584 0.031 0.000 1.410 95 A CA -0.138 51.911 52.037 0.019 0.000 1.060 95 A CB -0.100 18.898 19.000 -0.002 0.000 1.137 95 A HN 0.933 nan 8.150 nan 0.000 0.542 96 Q N 1.362 121.189 119.800 0.045 0.000 2.403 96 Q HA 0.286 4.625 4.340 -0.002 0.000 0.267 96 Q C -0.914 175.115 176.000 0.049 0.000 0.991 96 Q CA -0.892 54.938 55.803 0.045 0.000 0.906 96 Q CB 1.740 30.512 28.738 0.056 0.000 1.422 96 Q HN 0.793 nan 8.270 nan 0.000 0.400 97 R N 2.313 122.833 120.500 0.034 0.000 2.582 97 R HA 0.210 4.549 4.340 -0.002 0.000 0.271 97 R C 1.041 177.359 176.300 0.030 0.000 1.078 97 R CA -0.067 56.052 56.100 0.030 0.000 1.127 97 R CB 0.452 30.762 30.300 0.018 0.000 1.038 97 R HN 0.807 nan 8.270 nan 0.000 0.500 98 I N 1.064 121.650 120.570 0.026 0.000 2.286 98 I HA -0.174 3.995 4.170 -0.002 0.000 0.248 98 I C 0.088 176.205 176.117 0.001 0.000 1.115 98 I CA 1.274 62.579 61.300 0.010 0.000 1.392 98 I CB 0.503 38.503 38.000 0.001 0.000 1.065 98 I HN 0.110 nan 8.210 nan 0.000 0.418 99 V N 2.537 122.454 119.914 0.004 0.000 2.407 99 V HA 0.269 4.388 4.120 -0.002 0.000 0.291 99 V C -0.311 175.786 176.094 0.005 0.000 1.018 99 V CA -0.749 61.552 62.300 0.002 0.000 0.842 99 V CB 1.399 33.221 31.823 -0.001 0.000 0.996 99 V HN 0.198 nan 8.190 nan 0.000 0.426 100 Q N 2.509 122.313 119.800 0.006 0.000 2.316 100 Q HA 0.435 4.774 4.340 -0.002 0.000 0.215 100 Q C 1.750 177.753 176.000 0.004 0.000 1.020 100 Q CA -0.064 55.743 55.803 0.007 0.000 0.970 100 Q CB 0.778 29.521 28.738 0.009 0.000 1.187 100 Q HN 0.746 nan 8.270 nan 0.000 0.546 101 R N 1.530 122.032 120.500 0.004 0.000 2.113 101 R HA -0.196 4.143 4.340 -0.002 0.000 0.244 101 R C 1.304 177.605 176.300 0.001 0.000 1.142 101 R CA 2.425 58.526 56.100 0.002 0.000 0.953 101 R CB -1.615 28.686 30.300 0.001 0.000 0.860 101 R HN 0.888 nan 8.270 nan 0.000 0.438 102 D N -2.174 118.227 120.400 0.002 0.000 2.336 102 D HA 0.201 4.840 4.640 -0.002 0.000 0.229 102 D C 1.228 177.528 176.300 0.001 0.000 1.061 102 D CA 0.858 54.859 54.000 0.002 0.000 0.875 102 D CB -0.277 40.524 40.800 0.002 0.000 0.904 102 D HN 0.830 nan 8.370 nan 0.000 0.525 103 G N 0.154 108.954 108.800 0.001 0.000 2.195 103 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.246 103 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.246 103 G C 0.393 175.293 174.900 -0.000 0.000 0.984 103 G CA 0.405 45.505 45.100 0.000 0.000 0.633 103 G HN 0.840 nan 8.290 nan 0.000 0.525 104 S N 1.428 117.129 115.700 0.001 0.000 2.601 104 S HA 0.720 5.189 4.470 -0.002 0.000 0.271 104 S C -1.728 172.872 174.600 0.000 0.000 1.305 104 S CA -0.802 57.399 58.200 0.001 0.000 1.022 104 S CB 2.422 65.624 63.200 0.003 0.000 0.940 104 S HN 0.368 nan 8.310 nan 0.000 0.525 105 P HA 0.268 nan 4.420 nan 0.000 0.274 105 P C -0.213 177.087 177.300 0.001 0.000 1.237 105 P CA -0.371 62.726 63.100 -0.006 0.000 0.793 105 P CB 0.295 31.985 31.700 -0.015 0.000 0.977 106 A N 2.041 124.862 122.820 0.003 0.000 2.561 106 A HA -0.004 4.315 4.320 -0.002 0.000 0.234 106 A C 0.341 177.939 177.584 0.023 0.000 1.055 106 A CA 0.245 52.295 52.037 0.021 0.000 0.756 106 A CB -0.675 18.344 19.000 0.031 0.000 0.986 106 A HN 0.498 nan 8.150 nan 0.000 0.505 107 D N 2.359 122.785 120.400 0.043 0.000 2.383 107 D HA 0.133 4.772 4.640 -0.002 0.000 0.252 107 D C 1.006 177.351 176.300 0.073 0.000 1.166 107 D CA -0.042 53.986 54.000 0.047 0.000 0.879 107 D CB 1.170 41.998 40.800 0.047 0.000 1.164 107 D HN 0.564 nan 8.370 nan 0.000 0.462 108 M N 2.677 122.311 119.600 0.057 0.000 2.175 108 M HA -0.024 4.455 4.480 -0.002 0.000 0.264 108 M C 1.912 178.295 176.300 0.138 0.000 1.063 108 M CA 1.399 56.747 55.300 0.081 0.000 1.119 108 M CB -0.558 32.064 32.600 0.036 0.000 1.377 108 M HN 0.496 nan 8.290 nan 0.000 0.415 109 G N -1.067 107.790 108.800 0.096 0.000 2.442 109 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.219 109 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.219 109 G C 1.513 176.474 174.900 0.102 0.000 1.141 109 G CA 0.811 45.963 45.100 0.087 0.000 0.763 109 G HN 0.619 nan 8.290 nan 0.000 0.554 110 G N 0.281 109.150 108.800 0.115 0.000 2.418 110 G HA2 -0.170 3.788 3.960 -0.002 0.000 0.217 110 G HA3 -0.170 3.788 3.960 -0.002 0.000 0.217 110 G C 1.603 176.597 174.900 0.157 0.000 1.158 110 G CA 0.862 46.033 45.100 0.118 0.000 0.771 110 G HN 0.361 nan 8.290 nan 0.000 0.545 111 F N 2.593 122.574 119.950 0.052 0.000 2.075 111 F HA -0.153 4.372 4.527 -0.002 0.000 0.297 111 F C 3.129 178.965 175.800 0.060 0.000 1.113 111 F CA 2.533 60.569 58.000 0.060 0.000 1.218 111 F CB -0.540 38.487 39.000 0.045 0.000 0.984 111 F HN 0.230 nan 8.300 nan 0.000 0.472 112 T N -1.517 113.172 114.554 0.225 0.000 2.867 112 T HA -0.107 4.242 4.350 -0.002 0.000 0.268 112 T C 2.106 176.810 174.700 0.007 0.000 1.057 112 T CA 1.793 63.957 62.100 0.107 0.000 1.136 112 T CB -1.042 67.911 68.868 0.142 0.000 0.874 112 T HN 0.352 nan 8.240 nan 0.000 0.466 113 K N 1.431 121.845 120.400 0.022 0.000 2.057 113 K HA -0.072 4.246 4.320 -0.002 0.000 0.207 113 K C 2.513 179.099 176.600 -0.022 0.000 1.049 113 K CA 2.069 58.356 56.287 0.000 0.000 0.931 113 K CB -1.853 30.659 32.500 0.019 0.000 0.714 113 K HN 0.597 nan 8.250 nan 0.000 0.440 114 T N 1.090 115.637 114.554 -0.012 0.000 2.737 114 T HA -0.044 4.304 4.350 -0.002 0.000 0.265 114 T C 1.940 176.647 174.700 0.012 0.000 1.038 114 T CA 1.224 63.360 62.100 0.060 0.000 1.144 114 T CB -0.179 68.725 68.868 0.060 0.000 0.866 114 T HN 0.319 nan 8.240 nan 0.000 0.434 115 I N 2.103 122.574 120.570 -0.166 0.000 2.226 115 I HA -0.128 4.041 4.170 -0.002 0.000 0.245 115 I C 2.130 178.215 176.117 -0.055 0.000 1.100 115 I CA 1.325 62.534 61.300 -0.151 0.000 1.374 115 I CB -1.273 36.590 38.000 -0.227 0.000 1.057 115 I HN 0.189 nan 8.210 nan 0.000 0.413 116 D N 0.592 120.960 120.400 -0.053 0.000 2.104 116 D HA -0.184 4.455 4.640 -0.002 0.000 0.194 116 D C 2.180 178.443 176.300 -0.062 0.000 0.994 116 D CA 1.049 55.025 54.000 -0.040 0.000 0.830 116 D CB -0.329 40.448 40.800 -0.037 0.000 0.959 116 D HN 0.196 nan 8.370 nan 0.000 0.452 117 L N -0.464 120.681 121.223 -0.130 0.000 2.023 117 L HA -0.140 4.199 4.340 -0.002 0.000 0.205 117 L C 1.955 178.715 176.870 -0.184 0.000 1.073 117 L CA 1.656 56.341 54.840 -0.259 0.000 0.745 117 L CB -0.662 41.097 42.059 -0.500 0.000 0.900 117 L HN 0.002 nan 8.230 nan 0.000 0.435 118 Y N -1.997 118.357 120.300 0.090 0.000 2.397 118 Y HA 0.036 4.585 4.550 -0.002 0.000 0.292 118 Y C 2.018 177.929 175.900 0.019 0.000 1.115 118 Y CA 0.898 59.028 58.100 0.049 0.000 1.208 118 Y CB -0.243 38.175 38.460 -0.071 0.000 1.046 118 Y HN 0.200 nan 8.280 nan 0.000 0.552 119 L N -0.259 121.037 121.223 0.121 0.000 2.265 119 L HA 0.097 4.435 4.340 -0.002 0.000 0.195 119 L C 1.675 178.599 176.870 0.090 0.000 1.083 119 L CA 1.356 56.238 54.840 0.071 0.000 0.798 119 L CB -0.892 41.172 42.059 0.008 0.000 0.989 119 L HN -0.055 nan 8.230 nan 0.000 0.472 120 N N 0.514 119.248 118.700 0.056 0.000 2.120 120 N HA -0.121 4.618 4.740 -0.002 0.000 0.188 120 N C 1.768 177.340 175.510 0.103 0.000 1.024 120 N CA 1.516 54.608 53.050 0.069 0.000 0.852 120 N CB -0.938 37.564 38.487 0.026 0.000 1.003 120 N HN 0.520 nan 8.380 nan 0.000 0.424 121 G N 0.139 108.981 108.800 0.070 0.000 2.440 121 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.218 121 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.218 121 G C 1.608 176.591 174.900 0.139 0.000 1.154 121 G CA 1.589 46.718 45.100 0.049 0.000 0.767 121 G HN 0.287 nan 8.290 nan 0.000 0.552 122 T N -0.315 114.372 114.554 0.222 0.000 2.708 122 T HA -0.164 4.185 4.350 -0.002 0.000 0.266 122 T C 2.004 176.795 174.700 0.152 0.000 1.037 122 T CA 1.343 63.568 62.100 0.208 0.000 1.146 122 T CB -0.347 68.618 68.868 0.162 0.000 0.865 122 T HN 0.329 nan 8.240 nan 0.000 0.435 123 Y N 2.197 122.524 120.300 0.045 0.000 2.181 123 Y HA -0.154 4.395 4.550 -0.002 0.000 0.288 123 Y C 2.461 178.371 175.900 0.017 0.000 1.146 123 Y CA 1.379 59.494 58.100 0.025 0.000 1.164 123 Y CB -0.421 38.048 38.460 0.015 0.000 0.982 123 Y HN 0.141 nan 8.280 nan 0.000 0.515 124 N N -0.328 118.435 118.700 0.106 0.000 2.084 124 N HA -0.177 4.561 4.740 -0.002 0.000 0.190 124 N C 1.748 177.231 175.510 -0.045 0.000 1.030 124 N CA 1.869 54.932 53.050 0.022 0.000 0.849 124 N CB -0.508 37.999 38.487 0.034 0.000 1.012 124 N HN 0.213 nan 8.380 nan 0.000 0.423 125 V N 0.745 120.647 119.914 -0.020 0.000 2.295 125 V HA -0.202 3.917 4.120 -0.002 0.000 0.246 125 V C 2.393 178.451 176.094 -0.060 0.000 1.049 125 V CA 1.916 64.201 62.300 -0.025 0.000 1.024 125 V CB -1.238 30.599 31.823 0.024 0.000 0.648 125 V HN 0.469 nan 8.190 nan 0.000 0.447 126 A N 1.297 124.065 122.820 -0.087 0.000 1.902 126 A HA -0.252 4.067 4.320 -0.002 0.000 0.217 126 A C 2.391 179.852 177.584 -0.205 0.000 1.181 126 A CA 2.158 54.116 52.037 -0.133 0.000 0.623 126 A CB -0.564 18.346 19.000 -0.150 0.000 0.818 126 A HN 0.694 nan 8.150 nan 0.000 0.443 127 R N -0.305 120.002 120.500 -0.322 0.000 2.092 127 R HA 0.021 4.360 4.340 -0.002 0.000 0.231 127 R C 1.840 178.047 176.300 -0.155 0.000 1.119 127 R CA 1.662 57.579 56.100 -0.304 0.000 0.970 127 R CB -0.666 29.398 30.300 -0.393 0.000 0.864 127 R HN 0.443 nan 8.270 nan 0.000 0.440 128 L N 1.054 122.206 121.223 -0.118 0.000 2.072 128 L HA -0.056 4.283 4.340 -0.002 0.000 0.205 128 L C 2.582 179.411 176.870 -0.068 0.000 1.079 128 L CA 0.595 55.389 54.840 -0.077 0.000 0.752 128 L CB -0.275 41.748 42.059 -0.060 0.000 0.906 128 L HN 0.002 nan 8.230 nan 0.000 0.436 129 V N 0.228 120.102 119.914 -0.068 0.000 2.295 129 V HA -0.279 3.840 4.120 -0.002 0.000 0.246 129 V C 2.785 178.840 176.094 -0.065 0.000 1.049 129 V CA 1.801 64.067 62.300 -0.057 0.000 1.024 129 V CB -0.885 30.913 31.823 -0.041 0.000 0.648 129 V HN 0.466 nan 8.190 nan 0.000 0.447 130 A N 0.118 122.892 122.820 -0.076 0.000 1.908 130 A HA -0.177 4.141 4.320 -0.002 0.000 0.218 130 A C 2.442 179.986 177.584 -0.067 0.000 1.181 130 A CA 2.237 54.229 52.037 -0.075 0.000 0.627 130 A CB -0.854 18.095 19.000 -0.086 0.000 0.818 130 A HN 0.591 nan 8.150 nan 0.000 0.445 131 A N -0.856 121.924 122.820 -0.067 0.000 1.940 131 A HA -0.135 4.183 4.320 -0.002 0.000 0.219 131 A C 2.489 180.043 177.584 -0.050 0.000 1.176 131 A CA 2.309 54.314 52.037 -0.053 0.000 0.631 131 A CB -0.925 18.045 19.000 -0.049 0.000 0.814 131 A HN 0.590 nan 8.150 nan 0.000 0.446 132 S N -0.453 115.215 115.700 -0.053 0.000 2.355 132 S HA -0.093 4.376 4.470 -0.002 0.000 0.222 132 S C 1.913 176.478 174.600 -0.059 0.000 1.031 132 S CA 1.323 59.492 58.200 -0.052 0.000 0.993 132 S CB -0.502 62.667 63.200 -0.052 0.000 0.859 132 S HN 0.485 nan 8.310 nan 0.000 0.453 133 I N 1.873 122.400 120.570 -0.072 0.000 2.264 133 I HA -0.169 4.000 4.170 -0.002 0.000 0.248 133 I C 2.743 178.816 176.117 -0.073 0.000 1.111 133 I CA 1.113 62.359 61.300 -0.089 0.000 1.382 133 I CB -0.505 37.429 38.000 -0.109 0.000 1.060 133 I HN 0.378 nan 8.210 nan 0.000 0.418 134 A N 0.637 123.422 122.820 -0.059 0.000 2.070 134 A HA -0.083 4.235 4.320 -0.002 0.000 0.220 134 A C 2.368 179.928 177.584 -0.040 0.000 1.159 134 A CA 1.723 53.731 52.037 -0.047 0.000 0.656 134 A CB -0.569 18.407 19.000 -0.040 0.000 0.800 134 A HN 0.451 nan 8.150 nan 0.000 0.453 135 A N -0.905 121.891 122.820 -0.041 0.000 2.218 135 A HA 0.610 4.929 4.320 -0.002 0.000 0.209 135 A C 1.307 178.869 177.584 -0.036 0.000 1.168 135 A CA 0.676 52.693 52.037 -0.034 0.000 0.804 135 A CB -0.647 18.334 19.000 -0.032 0.000 0.834 135 A HN 0.865 nan 8.150 nan 0.000 0.482 136 A N 0.353 123.145 122.820 -0.046 0.000 2.366 136 A HA 0.469 4.788 4.320 -0.002 0.000 0.249 136 A C -0.006 177.555 177.584 -0.038 0.000 1.084 136 A CA -0.393 51.616 52.037 -0.046 0.000 0.794 136 A CB 0.168 19.128 19.000 -0.067 0.000 1.034 136 A HN 0.308 nan 8.150 nan 0.000 0.491 137 E N 1.749 121.931 120.200 -0.031 0.000 2.344 137 E HA 0.262 4.611 4.350 -0.002 0.000 0.270 137 E C -2.187 174.399 176.600 -0.024 0.000 1.021 137 E CA -1.700 54.687 56.400 -0.023 0.000 0.887 137 E CB 0.220 29.910 29.700 -0.015 0.000 0.997 137 E HN 0.410 nan 8.360 nan 0.000 0.429 138 P HA 0.157 nan 4.420 nan 0.000 0.271 138 P C 0.007 177.303 177.300 -0.008 0.000 1.218 138 P CA -0.416 62.674 63.100 -0.016 0.000 0.780 138 P CB 0.739 32.432 31.700 -0.012 0.000 0.901 139 R N 0.969 121.468 120.500 -0.002 0.000 2.822 139 R HA 0.231 4.569 4.340 -0.002 0.000 0.277 139 R C 2.171 178.474 176.300 0.006 0.000 1.102 139 R CA 0.755 56.859 56.100 0.007 0.000 1.207 139 R CB -1.235 29.075 30.300 0.018 0.000 1.139 139 R HN 0.595 nan 8.270 nan 0.000 0.557 140 E N 0.951 121.155 120.200 0.006 0.000 2.160 140 E HA -0.222 4.126 4.350 -0.002 0.000 0.195 140 E C 0.983 177.587 176.600 0.006 0.000 0.991 140 E CA 1.802 58.204 56.400 0.004 0.000 0.810 140 E CB -0.986 28.716 29.700 0.003 0.000 0.742 140 E HN 0.708 nan 8.360 nan 0.000 0.466 141 N N -0.651 118.054 118.700 0.009 0.000 2.521 141 N HA 0.211 4.950 4.740 -0.002 0.000 0.188 141 N C 1.509 177.028 175.510 0.016 0.000 1.146 141 N CA 1.160 54.218 53.050 0.013 0.000 0.893 141 N CB 0.315 38.812 38.487 0.017 0.000 0.975 141 N HN 0.840 nan 8.380 nan 0.000 0.451 142 G N -0.571 108.235 108.800 0.011 0.000 2.195 142 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.246 142 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.246 142 G C -0.312 174.590 174.900 0.004 0.000 0.984 142 G CA 0.202 45.307 45.100 0.007 0.000 0.633 142 G HN 0.614 nan 8.290 nan 0.000 0.525 143 E N 0.289 120.494 120.200 0.008 0.000 2.200 143 E HA 0.565 4.914 4.350 -0.002 0.000 0.283 143 E C 1.458 178.050 176.600 -0.013 0.000 1.015 143 E CA -0.823 55.580 56.400 0.004 0.000 0.819 143 E CB 0.476 30.191 29.700 0.024 0.000 1.081 143 E HN 0.359 nan 8.360 nan 0.000 0.397 144 R N 2.519 122.998 120.500 -0.035 0.000 2.140 144 R HA 0.200 4.539 4.340 -0.002 0.000 0.213 144 R C 0.674 176.891 176.300 -0.138 0.000 1.059 144 R CA 0.684 56.742 56.100 -0.070 0.000 1.000 144 R CB 0.599 30.859 30.300 -0.066 0.000 0.910 144 R HN 0.630 nan 8.270 nan 0.000 0.455 145 G N -0.959 107.765 108.800 -0.126 0.000 2.348 145 G HA2 0.548 4.507 3.960 -0.002 0.000 0.296 145 G HA3 0.548 4.507 3.960 -0.002 0.000 0.296 145 G C -1.968 172.907 174.900 -0.042 0.000 1.258 145 G CA -0.130 44.827 45.100 -0.238 0.000 0.868 145 G HN 0.239 nan 8.290 nan 0.000 0.488 146 A N -0.958 121.881 122.820 0.033 0.000 2.594 146 A HA 0.759 5.078 4.320 -0.002 0.000 0.296 146 A C -1.503 176.179 177.584 0.164 0.000 1.061 146 A CA -0.486 51.642 52.037 0.151 0.000 0.689 146 A CB 1.087 20.232 19.000 0.242 0.000 1.280 146 A HN 1.087 nan 8.150 nan 0.000 0.406 147 L N 1.258 122.533 121.223 0.087 0.000 2.346 147 L HA 0.763 5.102 4.340 -0.002 0.000 0.274 147 L C -0.865 176.039 176.870 0.058 0.000 1.007 147 L CA -1.176 53.706 54.840 0.070 0.000 0.818 147 L CB 2.079 44.157 42.059 0.031 0.000 1.284 147 L HN 0.449 nan 8.230 nan 0.000 0.424 148 V N 3.923 123.873 119.914 0.059 0.000 2.444 148 V HA 0.449 4.567 4.120 -0.002 0.000 0.294 148 V C 0.003 176.134 176.094 0.063 0.000 1.022 148 V CA -0.434 61.891 62.300 0.043 0.000 0.850 148 V CB 1.868 33.702 31.823 0.017 0.000 0.992 148 V HN 0.510 nan 8.190 nan 0.000 0.426 149 L N 3.373 124.629 121.223 0.055 0.000 2.375 149 L HA 0.699 5.037 4.340 -0.002 0.000 0.268 149 L C 0.180 177.099 176.870 0.081 0.000 1.058 149 L CA -0.418 54.459 54.840 0.063 0.000 0.803 149 L CB 1.803 43.889 42.059 0.044 0.000 1.212 149 L HN 0.509 nan 8.230 nan 0.000 0.451 150 T N 0.825 115.426 114.554 0.078 0.000 2.786 150 T HA 0.610 4.959 4.350 -0.002 0.000 0.283 150 T C 0.207 174.906 174.700 -0.000 0.000 0.992 150 T CA -0.366 61.797 62.100 0.104 0.000 0.954 150 T CB 1.911 70.870 68.868 0.152 0.000 0.934 150 T HN 0.750 nan 8.240 nan 0.000 0.440 151 A N 2.741 125.551 122.820 -0.016 0.000 3.658 151 A HA 0.979 5.298 4.320 -0.002 0.000 0.188 151 A C 0.390 177.900 177.584 -0.123 0.000 1.601 151 A CA -0.396 51.569 52.037 -0.119 0.000 1.765 151 A CB 0.365 19.279 19.000 -0.144 0.000 1.546 151 A HN 0.931 nan 8.150 nan 0.000 0.555 152 S N -2.333 113.288 115.700 -0.131 0.000 2.680 152 S HA 0.235 4.704 4.470 -0.002 0.000 0.284 152 S C 0.290 174.829 174.600 -0.101 0.000 1.055 152 S CA 0.044 58.214 58.200 -0.050 0.000 0.849 152 S CB -0.057 63.162 63.200 0.032 0.000 1.068 152 S HN 1.444 nan 8.310 nan 0.000 0.453 153 I N 1.825 122.324 120.570 -0.118 0.000 2.916 153 I HA 0.237 4.406 4.170 -0.002 0.000 0.267 153 I C 1.940 177.977 176.117 -0.132 0.000 1.263 153 I CA 1.334 62.541 61.300 -0.155 0.000 1.471 153 I CB -0.559 37.247 38.000 -0.324 0.000 1.089 153 I HN 0.585 nan 8.210 nan 0.000 0.468 154 A N 2.066 124.924 122.820 0.063 0.000 2.076 154 A HA -0.060 4.259 4.320 -0.002 0.000 0.220 154 A C 2.348 179.980 177.584 0.080 0.000 1.160 154 A CA 1.615 53.843 52.037 0.319 0.000 0.653 154 A CB -1.431 17.893 19.000 0.540 0.000 0.801 154 A HN 0.574 nan 8.150 nan 0.000 0.455 155 G N -2.258 106.467 108.800 -0.125 0.000 2.471 155 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.219 155 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.219 155 G C 1.275 176.025 174.900 -0.250 0.000 1.125 155 G CA 1.106 46.052 45.100 -0.257 0.000 0.775 155 G HN 0.578 nan 8.290 nan 0.000 0.548 156 Y N -0.196 120.100 120.300 -0.006 0.000 2.441 156 Y HA 0.322 4.871 4.550 -0.002 0.000 0.288 156 Y C 1.139 177.057 175.900 0.031 0.000 1.118 156 Y CA 0.121 58.221 58.100 0.000 0.000 1.215 156 Y CB 0.620 39.063 38.460 -0.029 0.000 1.118 156 Y HN 0.150 nan 8.280 nan 0.000 0.547 157 E N -0.135 120.196 120.200 0.218 0.000 4.052 157 E HA 0.321 4.669 4.350 -0.002 0.000 0.219 157 E C 0.198 176.968 176.600 0.283 0.000 1.166 157 E CA -0.309 56.219 56.400 0.214 0.000 1.338 157 E CB 0.524 30.344 29.700 0.200 0.000 1.212 157 E HN 0.230 nan 8.360 nan 0.000 0.432 158 G N 0.857 109.787 108.800 0.216 0.000 2.594 158 G HA2 0.142 4.100 3.960 -0.002 0.000 0.243 158 G HA3 0.142 4.100 3.960 -0.002 0.000 0.243 158 G C -0.118 174.885 174.900 0.172 0.000 1.229 158 G CA -0.182 45.049 45.100 0.218 0.000 0.843 158 G HN 0.169 nan 8.290 nan 0.000 0.578 159 Q N -0.485 119.394 119.800 0.132 0.000 2.351 159 Q HA 0.390 4.729 4.340 -0.002 0.000 0.273 159 Q C -0.052 175.971 176.000 0.038 0.000 1.077 159 Q CA -0.918 54.916 55.803 0.053 0.000 0.843 159 Q CB 2.531 31.240 28.738 -0.049 0.000 1.367 159 Q HN 0.495 nan 8.270 nan 0.000 0.449 160 I N 1.328 121.907 120.570 0.015 0.000 2.741 160 I HA -0.096 4.073 4.170 -0.002 0.000 0.288 160 I C 1.216 177.338 176.117 0.007 0.000 1.192 160 I CA 1.428 62.735 61.300 0.013 0.000 1.426 160 I CB -0.082 37.917 38.000 -0.001 0.000 1.367 160 I HN 1.059 nan 8.210 nan 0.000 0.563 161 G N 4.785 113.599 108.800 0.025 0.000 2.179 161 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.260 161 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.260 161 G C 0.503 175.428 174.900 0.042 0.000 0.977 161 G CA -0.199 44.917 45.100 0.026 0.000 0.641 161 G HN 0.588 nan 8.290 nan 0.000 0.533 162 Q N 0.454 120.289 119.800 0.059 0.000 2.129 162 Q HA 0.195 4.534 4.340 -0.002 0.000 0.274 162 Q C 1.860 177.951 176.000 0.151 0.000 0.854 162 Q CA 0.789 56.645 55.803 0.089 0.000 1.123 162 Q CB 0.378 29.145 28.738 0.048 0.000 1.226 162 Q HN 0.717 nan 8.270 nan 0.000 0.454 163 T N -2.628 112.019 114.554 0.155 0.000 2.833 163 T HA -0.097 4.251 4.350 -0.002 0.000 0.269 163 T C 1.864 176.721 174.700 0.262 0.000 1.054 163 T CA 1.250 63.465 62.100 0.192 0.000 1.135 163 T CB 0.070 69.045 68.868 0.179 0.000 0.869 163 T HN 0.223 nan 8.240 nan 0.000 0.466 164 A N 0.635 123.617 122.820 0.270 0.000 1.873 164 A HA 0.007 4.325 4.320 -0.002 0.000 0.215 164 A C 2.189 179.778 177.584 0.008 0.000 1.186 164 A CA 1.483 53.578 52.037 0.097 0.000 0.616 164 A CB -1.281 17.765 19.000 0.076 0.000 0.823 164 A HN 0.565 nan 8.150 nan 0.000 0.442 165 Y N 0.603 120.882 120.300 -0.035 0.000 2.181 165 Y HA -0.077 4.472 4.550 -0.002 0.000 0.288 165 Y C 2.675 178.534 175.900 -0.067 0.000 1.146 165 Y CA 1.162 59.210 58.100 -0.087 0.000 1.164 165 Y CB -0.463 37.940 38.460 -0.096 0.000 0.982 165 Y HN 0.318 nan 8.280 nan 0.000 0.515 166 A N 0.347 123.223 122.820 0.094 0.000 1.883 166 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 166 A C 2.425 179.983 177.584 -0.043 0.000 1.186 166 A CA 2.089 54.143 52.037 0.029 0.000 0.624 166 A CB -1.516 17.553 19.000 0.114 0.000 0.822 166 A HN 0.579 nan 8.150 nan 0.000 0.444 167 A N -0.297 122.529 122.820 0.011 0.000 1.898 167 A HA 0.187 4.505 4.320 -0.002 0.000 0.216 167 A C 2.516 180.051 177.584 -0.081 0.000 1.181 167 A CA 2.100 54.148 52.037 0.019 0.000 0.620 167 A CB -1.017 18.084 19.000 0.167 0.000 0.819 167 A HN 1.048 nan 8.150 nan 0.000 0.442 168 A N -0.307 122.416 122.820 -0.162 0.000 1.877 168 A HA -0.126 4.193 4.320 -0.002 0.000 0.216 168 A C 2.084 179.553 177.584 -0.191 0.000 1.186 168 A CA 1.752 53.692 52.037 -0.162 0.000 0.620 168 A CB -0.334 18.590 19.000 -0.126 0.000 0.822 168 A HN 0.336 nan 8.150 nan 0.000 0.443 169 K N -0.055 120.146 120.400 -0.333 0.000 2.148 169 K HA 0.045 4.363 4.320 -0.002 0.000 0.204 169 K C 2.189 178.634 176.600 -0.258 0.000 1.050 169 K CA 1.197 57.269 56.287 -0.358 0.000 0.942 169 K CB -0.756 31.402 32.500 -0.570 0.000 0.724 169 K HN 0.447 nan 8.250 nan 0.000 0.446 170 A N 1.168 123.859 122.820 -0.216 0.000 1.933 170 A HA -0.060 4.259 4.320 -0.002 0.000 0.218 170 A C 2.459 179.971 177.584 -0.121 0.000 1.175 170 A CA 1.928 53.855 52.037 -0.184 0.000 0.628 170 A CB -1.009 17.924 19.000 -0.111 0.000 0.814 170 A HN 0.363 nan 8.150 nan 0.000 0.444 171 G N -0.392 108.354 108.800 -0.091 0.000 2.418 171 G HA2 -0.141 3.817 3.960 -0.002 0.000 0.217 171 G HA3 -0.141 3.817 3.960 -0.002 0.000 0.217 171 G C 1.504 176.375 174.900 -0.047 0.000 1.158 171 G CA 1.299 46.366 45.100 -0.055 0.000 0.771 171 G HN 0.323 nan 8.290 nan 0.000 0.545 172 V N 1.152 121.027 119.914 -0.065 0.000 2.343 172 V HA -0.165 3.954 4.120 -0.002 0.000 0.247 172 V C 2.783 178.847 176.094 -0.050 0.000 1.051 172 V CA 1.551 63.826 62.300 -0.041 0.000 1.036 172 V CB -0.435 31.354 31.823 -0.057 0.000 0.654 172 V HN 0.394 nan 8.190 nan 0.000 0.451 173 I N 0.905 121.411 120.570 -0.107 0.000 2.118 173 I HA -0.234 3.935 4.170 -0.002 0.000 0.241 173 I C 2.590 178.683 176.117 -0.040 0.000 1.070 173 I CA 2.010 63.245 61.300 -0.109 0.000 1.327 173 I CB -0.927 36.917 38.000 -0.260 0.000 1.034 173 I HN 0.421 nan 8.210 nan 0.000 0.405 174 G N 0.517 109.295 108.800 -0.036 0.000 2.422 174 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.218 174 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.218 174 G C 1.615 176.522 174.900 0.012 0.000 1.140 174 G CA 0.340 45.438 45.100 -0.004 0.000 0.775 174 G HN 0.266 nan 8.290 nan 0.000 0.545 175 L N 1.355 122.587 121.223 0.016 0.000 2.191 175 L HA 0.005 4.344 4.340 -0.002 0.000 0.212 175 L C 2.771 179.669 176.870 0.048 0.000 1.103 175 L CA 2.231 57.100 54.840 0.048 0.000 0.769 175 L CB -0.951 41.155 42.059 0.079 0.000 0.908 175 L HN 0.170 nan 8.230 nan 0.000 0.438 176 T N -0.066 114.506 114.554 0.030 0.000 2.622 176 T HA -0.238 4.111 4.350 -0.002 0.000 0.266 176 T C 1.827 176.541 174.700 0.024 0.000 1.047 176 T CA 2.076 64.192 62.100 0.027 0.000 1.159 176 T CB -0.456 68.426 68.868 0.023 0.000 0.863 176 T HN 0.334 nan 8.240 nan 0.000 0.422 177 I N 1.528 122.111 120.570 0.022 0.000 2.315 177 I HA 0.019 4.187 4.170 -0.002 0.000 0.248 177 I C 2.468 178.595 176.117 0.017 0.000 1.117 177 I CA 0.779 62.088 61.300 0.015 0.000 1.404 177 I CB -0.885 37.125 38.000 0.016 0.000 1.071 177 I HN 0.202 nan 8.210 nan 0.000 0.419 178 A N 0.398 123.234 122.820 0.027 0.000 1.902 178 A HA -0.061 4.257 4.320 -0.002 0.000 0.217 178 A C 2.497 180.105 177.584 0.039 0.000 1.181 178 A CA 1.789 53.846 52.037 0.033 0.000 0.623 178 A CB -1.254 17.770 19.000 0.040 0.000 0.818 178 A HN 0.504 nan 8.150 nan 0.000 0.443 179 A N -0.190 122.658 122.820 0.047 0.000 1.898 179 A HA 0.222 4.541 4.320 -0.002 0.000 0.216 179 A C 2.502 180.095 177.584 0.015 0.000 1.181 179 A CA 1.902 53.963 52.037 0.041 0.000 0.620 179 A CB -1.011 18.015 19.000 0.045 0.000 0.819 179 A HN 1.030 nan 8.150 nan 0.000 0.442 180 A N 0.067 122.892 122.820 0.008 0.000 1.883 180 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 180 A C 2.254 179.832 177.584 -0.009 0.000 1.186 180 A CA 1.745 53.778 52.037 -0.007 0.000 0.624 180 A CB -0.491 18.499 19.000 -0.016 0.000 0.822 180 A HN 0.560 nan 8.150 nan 0.000 0.444 181 R N -0.806 119.693 120.500 -0.003 0.000 2.073 181 R HA -0.136 4.203 4.340 -0.002 0.000 0.234 181 R C 1.972 178.273 176.300 0.002 0.000 1.134 181 R CA 1.557 57.655 56.100 -0.003 0.000 0.952 181 R CB -0.488 29.814 30.300 0.003 0.000 0.850 181 R HN 0.549 nan 8.270 nan 0.000 0.433 182 D N 0.478 120.884 120.400 0.010 0.000 2.104 182 D HA -0.120 4.519 4.640 -0.002 0.000 0.194 182 D C 1.421 177.722 176.300 0.001 0.000 0.994 182 D CA 1.089 55.096 54.000 0.012 0.000 0.830 182 D CB 0.106 40.922 40.800 0.026 0.000 0.959 182 D HN 0.110 nan 8.370 nan 0.000 0.452 183 L N 0.138 121.358 121.223 -0.005 0.000 2.592 183 L HA 0.076 4.415 4.340 -0.002 0.000 0.227 183 L C 2.067 178.927 176.870 -0.015 0.000 1.127 183 L CA 0.148 54.979 54.840 -0.014 0.000 0.884 183 L CB -0.108 41.938 42.059 -0.021 0.000 1.065 183 L HN 0.065 nan 8.230 nan 0.000 0.457 184 S N -0.633 115.059 115.700 -0.013 0.000 2.400 184 S HA -0.204 4.265 4.470 -0.002 0.000 0.232 184 S C 2.159 176.752 174.600 -0.012 0.000 1.025 184 S CA 1.342 59.532 58.200 -0.016 0.000 0.993 184 S CB -0.516 62.674 63.200 -0.017 0.000 0.808 184 S HN 0.553 nan 8.310 nan 0.000 0.478 185 S N 1.979 117.674 115.700 -0.009 0.000 2.447 185 S HA 0.271 4.740 4.470 -0.002 0.000 0.233 185 S C 1.800 176.394 174.600 -0.011 0.000 1.006 185 S CA 0.482 58.678 58.200 -0.008 0.000 0.957 185 S CB -0.555 62.641 63.200 -0.005 0.000 0.773 185 S HN 0.778 nan 8.310 nan 0.000 0.507 186 A N 0.850 123.661 122.820 -0.015 0.000 2.238 186 A HA 0.586 4.905 4.320 -0.002 0.000 0.210 186 A C 1.644 179.215 177.584 -0.022 0.000 1.179 186 A CA 0.380 52.405 52.037 -0.020 0.000 0.827 186 A CB -1.003 17.981 19.000 -0.026 0.000 0.856 186 A HN 1.501 nan 8.150 nan 0.000 0.488 187 G N -0.299 108.490 108.800 -0.018 0.000 2.246 187 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.273 187 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.273 187 G C -0.128 174.760 174.900 -0.021 0.000 1.055 187 G CA 0.442 45.533 45.100 -0.015 0.000 0.851 187 G HN 0.513 nan 8.290 nan 0.000 0.500 188 I N 0.307 120.863 120.570 -0.024 0.000 2.382 188 I HA 0.382 4.551 4.170 -0.002 0.000 0.286 188 I C 0.874 176.982 176.117 -0.015 0.000 1.002 188 I CA -0.880 60.405 61.300 -0.024 0.000 1.135 188 I CB 1.197 39.175 38.000 -0.035 0.000 1.288 188 I HN 0.048 nan 8.210 nan 0.000 0.448 189 R N 4.528 125.026 120.500 -0.002 0.000 2.490 189 R HA 0.633 4.971 4.340 -0.002 0.000 0.278 189 R C -0.954 175.348 176.300 0.003 0.000 1.069 189 R CA -0.553 55.542 56.100 -0.007 0.000 1.080 189 R CB 1.568 31.862 30.300 -0.009 0.000 1.030 189 R HN 0.333 nan 8.270 nan 0.000 0.491 190 V N 3.280 123.191 119.914 -0.004 0.000 2.525 190 V HA 0.370 4.489 4.120 -0.002 0.000 0.299 190 V C -0.497 175.600 176.094 0.004 0.000 1.034 190 V CA -0.890 61.414 62.300 0.005 0.000 0.863 190 V CB 1.677 33.503 31.823 0.005 0.000 0.999 190 V HN 0.809 nan 8.190 nan 0.000 0.423 191 N N 1.807 120.514 118.700 0.012 0.000 2.571 191 N HA 0.652 5.391 4.740 -0.002 0.000 0.273 191 N C -1.066 174.457 175.510 0.021 0.000 1.340 191 N CA -0.544 52.515 53.050 0.014 0.000 0.789 191 N CB 2.704 41.197 38.487 0.010 0.000 1.514 191 N HN 0.559 nan 8.380 nan 0.000 0.499 192 T N 0.830 115.400 114.554 0.026 0.000 2.916 192 T HA 0.534 4.883 4.350 -0.002 0.000 0.298 192 T C -0.175 174.542 174.700 0.029 0.000 1.031 192 T CA -0.430 61.687 62.100 0.028 0.000 0.993 192 T CB 1.327 70.208 68.868 0.022 0.000 1.045 192 T HN 0.250 nan 8.240 nan 0.000 0.454 193 I N 2.334 122.923 120.570 0.030 0.000 2.336 193 I HA 0.573 4.742 4.170 -0.002 0.000 0.292 193 I C 0.343 176.517 176.117 0.095 0.000 0.991 193 I CA -0.858 60.465 61.300 0.039 0.000 1.227 193 I CB 1.379 39.349 38.000 -0.051 0.000 1.366 193 I HN 0.679 nan 8.210 nan 0.000 0.466 194 A N 8.673 131.543 122.820 0.083 0.000 2.690 194 A HA 0.626 4.945 4.320 -0.002 0.000 0.342 194 A C -2.545 175.086 177.584 0.080 0.000 1.410 194 A CA -1.551 50.524 52.037 0.064 0.000 0.958 194 A CB -0.338 18.704 19.000 0.071 0.000 1.153 194 A HN 0.328 nan 8.150 nan 0.000 0.497 195 P HA 0.308 nan 4.420 nan 0.000 0.274 195 P C 0.917 178.243 177.300 0.043 0.000 1.237 195 P CA 0.141 63.312 63.100 0.118 0.000 0.793 195 P CB 1.126 32.924 31.700 0.164 0.000 0.977 196 G N 0.602 109.422 108.800 0.032 0.000 3.229 196 G HA2 0.216 4.174 3.960 -0.002 0.000 0.165 196 G HA3 0.216 4.174 3.960 -0.002 0.000 0.165 196 G C -0.685 174.317 174.900 0.171 0.000 1.753 196 G CA -0.167 44.942 45.100 0.016 0.000 1.054 196 G HN 0.440 nan 8.290 nan 0.000 0.544 197 T N 2.435 117.110 114.554 0.202 0.000 2.738 197 T HA 0.519 4.868 4.350 -0.002 0.000 0.298 197 T C -0.051 174.667 174.700 0.031 0.000 0.962 197 T CA -0.153 62.034 62.100 0.146 0.000 0.972 197 T CB 0.805 69.787 68.868 0.189 0.000 0.928 197 T HN 0.101 nan 8.240 nan 0.000 0.474 198 M N 2.359 121.948 119.600 -0.019 0.000 2.578 198 M HA 0.430 4.909 4.480 -0.002 0.000 0.321 198 M C 0.316 176.559 176.300 -0.094 0.000 1.182 198 M CA -1.202 54.073 55.300 -0.042 0.000 0.965 198 M CB 1.550 34.125 32.600 -0.041 0.000 1.694 198 M HN 0.393 nan 8.290 nan 0.000 0.461 199 K N 2.349 122.702 120.400 -0.079 0.000 2.155 199 K HA 0.156 4.474 4.320 -0.002 0.000 0.240 199 K C -0.165 176.383 176.600 -0.086 0.000 1.193 199 K CA -0.053 56.179 56.287 -0.091 0.000 1.104 199 K CB -0.127 32.334 32.500 -0.064 0.000 1.558 199 K HN 0.812 nan 8.250 nan 0.000 0.313 200 T N -0.000 114.490 114.554 -0.106 0.000 2.847 200 T HA 0.255 4.604 4.350 -0.002 0.000 0.279 200 T C -1.720 172.931 174.700 -0.082 0.000 0.984 200 T CA -1.817 60.226 62.100 -0.095 0.000 0.988 200 T CB 1.093 69.900 68.868 -0.102 0.000 1.040 200 T HN 0.123 nan 8.240 nan 0.000 0.528 201 P HA -0.075 nan 4.420 nan 0.000 0.216 201 P C 1.577 178.842 177.300 -0.058 0.000 1.150 201 P CA 0.349 63.417 63.100 -0.054 0.000 0.843 201 P CB -0.140 31.535 31.700 -0.043 0.000 0.787 202 I N -1.322 119.208 120.570 -0.065 0.000 2.248 202 I HA -0.218 3.951 4.170 -0.002 0.000 0.248 202 I C 1.706 177.770 176.117 -0.088 0.000 1.107 202 I CA 1.827 63.085 61.300 -0.070 0.000 1.373 202 I CB -0.637 37.317 38.000 -0.076 0.000 1.055 202 I HN -0.120 nan 8.210 nan 0.000 0.418 203 M N 0.154 119.685 119.600 -0.116 0.000 2.595 203 M HA 0.024 4.502 4.480 -0.002 0.000 0.248 203 M C 2.189 178.436 176.300 -0.088 0.000 1.119 203 M CA 1.192 56.410 55.300 -0.138 0.000 1.079 203 M CB -1.686 30.798 32.600 -0.193 0.000 1.472 203 M HN 0.493 nan 8.290 nan 0.000 0.501 204 E N 1.141 121.301 120.200 -0.066 0.000 2.204 204 E HA 0.069 4.418 4.350 -0.002 0.000 0.195 204 E C 1.320 177.899 176.600 -0.035 0.000 0.990 204 E CA 1.390 57.763 56.400 -0.046 0.000 0.821 204 E CB -0.469 29.207 29.700 -0.039 0.000 0.750 204 E HN 0.684 nan 8.360 nan 0.000 0.477 211 L N -0.132 121.176 121.223 0.142 0.000 2.079 211 L HA -0.172 4.166 4.340 -0.002 0.000 0.210 211 L C 2.901 179.869 176.870 0.163 0.000 1.081 211 L CA 1.673 56.606 54.840 0.156 0.000 0.752 211 L CB -0.359 41.736 42.059 0.060 0.000 0.896 211 L HN 0.533 nan 8.230 nan 0.000 0.433 212 A N 0.323 123.202 122.820 0.098 0.000 2.015 212 A HA -0.184 4.135 4.320 -0.002 0.000 0.219 212 A C 2.635 180.253 177.584 0.056 0.000 1.163 212 A CA 1.943 54.020 52.037 0.068 0.000 0.646 212 A CB -0.559 18.465 19.000 0.040 0.000 0.806 212 A HN 0.365 nan 8.150 nan 0.000 0.448 213 K N -0.796 119.629 120.400 0.041 0.000 2.057 213 K HA -0.058 4.261 4.320 -0.002 0.000 0.207 213 K C 1.738 178.274 176.600 -0.105 0.000 1.049 213 K CA 1.634 57.884 56.287 -0.062 0.000 0.931 213 K CB -1.125 31.290 32.500 -0.140 0.000 0.714 213 K HN 0.466 nan 8.250 nan 0.000 0.440 214 F N 1.009 120.953 119.950 -0.010 0.000 2.075 214 F HA 0.012 4.537 4.527 -0.002 0.000 0.297 214 F C 2.951 178.759 175.800 0.014 0.000 1.113 214 F CA 1.342 59.340 58.000 -0.004 0.000 1.218 214 F CB -0.428 38.567 39.000 -0.008 0.000 0.984 214 F HN 0.243 nan 8.300 nan 0.000 0.472 215 A N -0.191 122.748 122.820 0.199 0.000 2.178 215 A HA 0.009 4.328 4.320 -0.002 0.000 0.218 215 A C 2.249 179.880 177.584 0.078 0.000 1.157 215 A CA 1.305 53.410 52.037 0.114 0.000 0.689 215 A CB -1.143 17.901 19.000 0.075 0.000 0.787 215 A HN 0.318 nan 8.150 nan 0.000 0.465 216 A N 0.098 122.953 122.820 0.059 0.000 2.014 216 A HA -0.118 4.200 4.320 -0.002 0.000 0.218 216 A C 1.773 179.382 177.584 0.042 0.000 1.163 216 A CA 1.629 53.688 52.037 0.036 0.000 0.652 216 A CB -0.453 18.552 19.000 0.008 0.000 0.808 216 A HN 0.556 nan 8.150 nan 0.000 0.449 217 N N -0.495 118.238 118.700 0.055 0.000 2.322 217 N HA 0.142 4.881 4.740 -0.002 0.000 0.194 217 N C -0.305 175.261 175.510 0.093 0.000 1.126 217 N CA 0.029 53.122 53.050 0.071 0.000 0.845 217 N CB -0.176 38.358 38.487 0.078 0.000 0.976 217 N HN 0.411 nan 8.380 nan 0.000 0.475 218 I N 0.979 121.603 120.570 0.090 0.000 2.306 218 I HA 0.279 4.447 4.170 -0.002 0.000 0.288 218 I C -1.555 174.608 176.117 0.077 0.000 1.036 218 I CA -2.119 59.232 61.300 0.084 0.000 1.221 218 I CB 1.769 39.814 38.000 0.075 0.000 1.385 218 I HN -0.091 nan 8.210 nan 0.000 0.472 219 P HA -0.112 nan 4.420 nan 0.000 0.213 219 P C -0.222 177.203 177.300 0.207 0.000 1.170 219 P CA 1.409 64.582 63.100 0.121 0.000 0.898 219 P CB 0.276 32.040 31.700 0.107 0.000 0.787 220 F N -2.034 117.930 119.950 0.022 0.000 2.652 220 F HA 0.366 4.893 4.527 -0.002 0.000 0.320 220 F C -2.861 172.950 175.800 0.017 0.000 1.115 220 F CA -2.379 55.632 58.000 0.019 0.000 1.053 220 F CB 1.079 40.086 39.000 0.011 0.000 1.297 220 F HN -0.240 nan 8.300 nan 0.000 0.471 221 P HA 0.187 nan 4.420 nan 0.000 0.275 221 P C -1.228 175.807 177.300 -0.441 0.000 1.228 221 P CA -0.327 62.013 63.100 -1.267 0.000 0.786 221 P CB 0.836 31.977 31.700 -0.931 0.000 0.927 222 K N 3.135 123.365 120.400 -0.283 0.000 2.480 222 K HA 0.158 4.476 4.320 -0.002 0.000 0.241 222 K C 0.577 177.143 176.600 -0.057 0.000 1.261 222 K CA -0.085 56.160 56.287 -0.068 0.000 1.193 222 K CB -0.301 32.213 32.500 0.023 0.000 1.598 222 K HN 0.521 nan 8.250 nan 0.000 0.278 223 R N -1.208 119.250 120.500 -0.069 0.000 2.752 223 R HA 0.304 4.643 4.340 -0.002 0.000 0.277 223 R C -1.460 174.823 176.300 -0.028 0.000 1.024 223 R CA -1.175 54.901 56.100 -0.040 0.000 0.866 223 R CB 0.178 30.436 30.300 -0.069 0.000 1.278 223 R HN -0.140 nan 8.270 nan 0.000 0.473 224 L N 1.295 122.506 121.223 -0.020 0.000 2.461 224 L HA 0.374 4.713 4.340 -0.002 0.000 0.272 224 L C 1.048 177.901 176.870 -0.029 0.000 1.197 224 L CA 1.025 55.851 54.840 -0.023 0.000 0.836 224 L CB 0.822 42.848 42.059 -0.056 0.000 1.105 224 L HN 0.839 nan 8.230 nan 0.000 0.477 225 G N 0.719 109.513 108.800 -0.011 0.000 2.483 225 G HA2 0.414 4.373 3.960 -0.002 0.000 0.248 225 G HA3 0.414 4.373 3.960 -0.002 0.000 0.248 225 G C -0.045 174.857 174.900 0.004 0.000 1.248 225 G CA -0.138 44.963 45.100 0.002 0.000 0.838 225 G HN 0.726 nan 8.290 nan 0.000 0.566 226 T N 0.390 114.953 114.554 0.014 0.000 2.922 226 T HA 0.425 4.774 4.350 -0.002 0.000 0.285 226 T C -1.585 173.146 174.700 0.053 0.000 1.005 226 T CA -1.577 60.533 62.100 0.017 0.000 1.061 226 T CB 2.162 71.039 68.868 0.014 0.000 1.007 226 T HN 0.150 nan 8.240 nan 0.000 0.502 227 P HA -0.077 nan 4.420 nan 0.000 0.216 227 P C 0.998 178.377 177.300 0.132 0.000 1.150 227 P CA 0.972 64.111 63.100 0.065 0.000 0.843 227 P CB 0.031 31.742 31.700 0.017 0.000 0.787 228 D N -0.662 119.790 120.400 0.087 0.000 2.144 228 D HA -0.142 4.496 4.640 -0.002 0.000 0.199 228 D C 1.858 178.213 176.300 0.092 0.000 0.984 228 D CA 1.038 55.090 54.000 0.086 0.000 0.834 228 D CB -0.411 40.421 40.800 0.054 0.000 0.955 228 D HN 0.322 nan 8.370 nan 0.000 0.465 229 E N -0.462 119.791 120.200 0.087 0.000 2.106 229 E HA -0.141 4.208 4.350 -0.002 0.000 0.192 229 E C 1.824 178.486 176.600 0.102 0.000 0.984 229 E CA 0.370 56.813 56.400 0.072 0.000 0.806 229 E CB -0.166 29.564 29.700 0.050 0.000 0.750 229 E HN 0.254 nan 8.360 nan 0.000 0.458 230 F N 1.384 121.342 119.950 0.013 0.000 2.102 230 F HA -0.212 4.314 4.527 -0.002 0.000 0.298 230 F C 2.196 178.018 175.800 0.036 0.000 1.105 230 F CA 1.550 59.564 58.000 0.023 0.000 1.239 230 F CB -0.244 38.768 39.000 0.020 0.000 0.991 230 F HN -0.033 nan 8.300 nan 0.000 0.474 231 A N -0.431 122.521 122.820 0.220 0.000 1.933 231 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 231 A C 1.843 179.437 177.584 0.018 0.000 1.175 231 A CA 2.021 54.131 52.037 0.121 0.000 0.628 231 A CB -1.206 17.889 19.000 0.159 0.000 0.814 231 A HN 0.546 nan 8.150 nan 0.000 0.444 232 D N -0.352 120.063 120.400 0.025 0.000 2.117 232 D HA -0.009 4.630 4.640 -0.002 0.000 0.198 232 D C 2.025 178.331 176.300 0.010 0.000 0.982 232 D CA 1.505 55.520 54.000 0.024 0.000 0.828 232 D CB -0.174 40.639 40.800 0.022 0.000 0.967 232 D HN 0.332 nan 8.370 nan 0.000 0.464 233 A N 0.421 123.203 122.820 -0.063 0.000 1.902 233 A HA 0.040 4.359 4.320 -0.002 0.000 0.217 233 A C 2.357 179.903 177.584 -0.063 0.000 1.181 233 A CA 2.087 54.082 52.037 -0.071 0.000 0.623 233 A CB -1.046 17.854 19.000 -0.166 0.000 0.818 233 A HN 0.326 nan 8.150 nan 0.000 0.443 234 A N -0.145 122.539 122.820 -0.226 0.000 1.898 234 A HA 0.193 4.511 4.320 -0.002 0.000 0.216 234 A C 2.513 180.072 177.584 -0.042 0.000 1.181 234 A CA 2.002 53.925 52.037 -0.191 0.000 0.620 234 A CB -1.038 17.802 19.000 -0.267 0.000 0.819 234 A HN 1.050 nan 8.150 nan 0.000 0.442 235 A N -0.948 121.877 122.820 0.009 0.000 1.908 235 A HA -0.096 4.222 4.320 -0.002 0.000 0.218 235 A C 2.061 179.687 177.584 0.071 0.000 1.181 235 A CA 1.711 53.789 52.037 0.069 0.000 0.627 235 A CB -0.783 18.277 19.000 0.100 0.000 0.818 235 A HN 0.780 nan 8.150 nan 0.000 0.445 236 F N 0.608 120.535 119.950 -0.038 0.000 2.134 236 F HA -0.142 4.384 4.527 -0.003 0.000 0.299 236 F C 1.823 177.605 175.800 -0.029 0.000 1.097 236 F CA 1.767 59.744 58.000 -0.037 0.000 1.264 236 F CB -0.274 38.702 39.000 -0.040 0.000 1.001 236 F HN 0.138 nan 8.300 nan 0.000 0.479 237 L N -0.152 121.010 121.223 -0.103 0.000 2.141 237 L HA -0.199 4.140 4.340 -0.002 0.000 0.209 237 L C 2.350 179.127 176.870 -0.156 0.000 1.094 237 L CA 0.875 55.611 54.840 -0.172 0.000 0.763 237 L CB -0.616 41.431 42.059 -0.019 0.000 0.908 237 L HN 0.257 nan 8.230 nan 0.000 0.437 238 L N -0.782 120.381 121.223 -0.099 0.000 2.240 238 L HA -0.106 4.232 4.340 -0.002 0.000 0.211 238 L C 2.538 179.360 176.870 -0.081 0.000 1.106 238 L CA 1.582 56.385 54.840 -0.060 0.000 0.793 238 L CB -0.609 41.376 42.059 -0.124 0.000 0.927 238 L HN 0.427 nan 8.230 nan 0.000 0.446 239 T N -5.011 109.434 114.554 -0.181 0.000 3.023 239 T HA 0.007 4.356 4.350 -0.002 0.000 0.249 239 T C 1.024 175.579 174.700 -0.243 0.000 1.050 239 T CA -0.308 61.655 62.100 -0.228 0.000 1.088 239 T CB -0.186 68.517 68.868 -0.276 0.000 0.946 239 T HN 0.073 nan 8.240 nan 0.000 0.480 240 N N 1.746 120.200 118.700 -0.408 0.000 2.452 240 N HA 0.161 4.900 4.740 -0.002 0.000 0.266 240 N C 1.248 176.645 175.510 -0.187 0.000 1.175 240 N CA 0.336 53.160 53.050 -0.376 0.000 0.945 240 N CB 1.229 39.261 38.487 -0.757 0.000 1.063 240 N HN 0.410 nan 8.380 nan 0.000 0.472 241 G N 2.633 111.393 108.800 -0.067 0.000 2.650 241 G HA2 -0.194 3.764 3.960 -0.002 0.000 0.214 241 G HA3 -0.194 3.764 3.960 -0.002 0.000 0.214 241 G C 0.749 175.709 174.900 0.101 0.000 1.136 241 G CA 0.375 45.482 45.100 0.012 0.000 0.789 241 G HN 0.690 nan 8.290 nan 0.000 0.536 242 Y N -0.245 120.015 120.300 -0.066 0.000 2.430 242 Y HA 0.457 5.006 4.550 -0.001 0.000 0.248 242 Y C 0.919 176.802 175.900 -0.029 0.000 1.108 242 Y CA -1.701 56.379 58.100 -0.034 0.000 1.264 242 Y CB 0.421 38.872 38.460 -0.015 0.000 1.172 242 Y HN 0.029 nan 8.280 nan 0.000 0.520 243 I N 2.342 122.895 120.570 -0.028 0.000 2.452 243 I HA 0.129 4.297 4.170 -0.002 0.000 0.287 243 I C -0.742 175.318 176.117 -0.095 0.000 1.079 243 I CA 0.328 61.594 61.300 -0.057 0.000 1.387 243 I CB 0.008 37.987 38.000 -0.035 0.000 1.404 243 I HN 0.184 nan 8.210 nan 0.000 0.522 244 N N 4.431 123.067 118.700 -0.106 0.000 2.446 244 N HA 0.389 5.127 4.740 -0.002 0.000 0.272 244 N C -0.064 175.407 175.510 -0.065 0.000 1.127 244 N CA 0.280 53.275 53.050 -0.092 0.000 0.896 244 N CB 2.012 40.417 38.487 -0.136 0.000 1.658 244 N HN 0.743 nan 8.380 nan 0.000 0.483 245 G N 1.113 109.892 108.800 -0.034 0.000 2.179 245 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.257 245 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.257 245 G C -0.141 174.761 174.900 0.003 0.000 1.010 245 G CA 0.937 46.028 45.100 -0.015 0.000 0.736 245 G HN 0.759 nan 8.290 nan 0.000 0.513 246 E N -0.374 119.833 120.200 0.011 0.000 2.207 246 E HA 0.648 4.997 4.350 -0.002 0.000 0.270 246 E C -0.199 176.429 176.600 0.048 0.000 0.927 246 E CA -0.832 55.587 56.400 0.032 0.000 0.799 246 E CB 1.930 31.652 29.700 0.036 0.000 1.172 246 E HN 0.357 nan 8.360 nan 0.000 0.404 247 V N 5.337 125.292 119.914 0.069 0.000 2.370 247 V HA 0.347 4.465 4.120 -0.002 0.000 0.283 247 V C 0.033 176.182 176.094 0.091 0.000 1.023 247 V CA -0.618 61.735 62.300 0.088 0.000 0.857 247 V CB 1.159 33.067 31.823 0.142 0.000 0.985 247 V HN 0.827 nan 8.190 nan 0.000 0.443 248 M N 6.035 125.679 119.600 0.074 0.000 2.061 248 M HA 0.484 4.963 4.480 -0.002 0.000 0.346 248 M C -0.026 176.310 176.300 0.060 0.000 1.112 248 M CA -0.470 54.865 55.300 0.058 0.000 1.021 248 M CB 0.469 33.097 32.600 0.047 0.000 1.530 248 M HN 0.588 nan 8.290 nan 0.000 0.437 249 R N 3.705 124.238 120.500 0.056 0.000 2.442 249 R HA 0.302 4.640 4.340 -0.002 0.000 0.291 249 R C -0.949 175.366 176.300 0.024 0.000 1.069 249 R CA -0.257 55.872 56.100 0.049 0.000 1.022 249 R CB 0.555 30.867 30.300 0.019 0.000 0.976 249 R HN 0.586 nan 8.270 nan 0.000 0.443 250 L N 4.460 125.704 121.223 0.035 0.000 2.462 250 L HA 0.262 4.601 4.340 -0.002 0.000 0.255 250 L C -0.976 175.917 176.870 0.039 0.000 1.076 250 L CA 0.054 54.916 54.840 0.036 0.000 0.920 250 L CB 0.941 43.037 42.059 0.061 0.000 1.214 250 L HN 0.715 nan 8.230 nan 0.000 0.472 251 D N 0.972 121.382 120.400 0.017 0.000 2.583 251 D HA 0.203 4.842 4.640 -0.002 0.000 0.282 251 D C 0.997 177.307 176.300 0.017 0.000 1.485 251 D CA 0.290 54.296 54.000 0.011 0.000 0.834 251 D CB -0.126 40.656 40.800 -0.030 0.000 1.258 251 D HN 0.530 nan 8.370 nan 0.000 0.470 252 G N 0.844 109.651 108.800 0.013 0.000 2.258 252 G HA2 -0.006 3.952 3.960 -0.002 0.000 0.274 252 G HA3 -0.006 3.952 3.960 -0.002 0.000 0.274 252 G C 1.159 176.086 174.900 0.045 0.000 1.021 252 G CA 1.034 46.143 45.100 0.015 0.000 0.798 252 G HN 1.499 nan 8.290 nan 0.000 0.507 253 A N -2.221 120.619 122.820 0.034 0.000 2.979 253 A HA -0.251 4.068 4.320 -0.002 0.000 0.260 253 A C 0.915 178.517 177.584 0.030 0.000 1.282 253 A CA 2.559 54.615 52.037 0.031 0.000 0.971 253 A CB -1.782 17.249 19.000 0.052 0.000 1.124 253 A HN 2.026 nan 8.150 nan 0.000 0.826 254 Q N -0.000 119.820 119.800 0.033 0.000 2.361 254 Q HA 0.298 4.636 4.340 -0.002 0.000 0.276 254 Q C -0.075 175.931 176.000 0.010 0.000 1.022 254 Q CA 0.109 55.942 55.803 0.051 0.000 0.898 254 Q CB 0.331 29.124 28.738 0.091 0.000 1.246 254 Q HN 0.463 nan 8.270 nan 0.000 0.410 255 R N 3.751 124.282 120.500 0.051 0.000 2.409 255 R HA 0.292 4.631 4.340 -0.002 0.000 0.313 255 R C -1.017 175.388 176.300 0.176 0.000 0.953 255 R CA -0.700 55.427 56.100 0.044 0.000 0.849 255 R CB 0.658 30.981 30.300 0.038 0.000 1.171 255 R HN 0.534 nan 8.270 nan 0.000 0.458 256 F N 2.222 122.213 119.950 0.070 0.000 2.608 256 F HA -0.020 4.506 4.527 -0.002 0.000 0.380 256 F C 1.700 177.529 175.800 0.047 0.000 1.083 256 F CA -0.051 57.988 58.000 0.065 0.000 1.266 256 F CB 0.013 39.061 39.000 0.081 0.000 1.076 256 F HN 0.409 nan 8.300 nan 0.000 0.574 257 T N 1.977 116.653 114.554 0.204 0.000 2.788 257 T HA 0.271 4.620 4.350 -0.002 0.000 0.280 257 T C -1.700 173.036 174.700 0.061 0.000 0.984 257 T CA -1.560 60.599 62.100 0.098 0.000 0.972 257 T CB 1.118 70.012 68.868 0.044 0.000 1.039 257 T HN 0.247 nan 8.240 nan 0.000 0.530 258 P HA 0.121 nan 4.420 nan 0.000 0.216 258 P C 0.480 177.770 177.300 -0.017 0.000 1.150 258 P CA 1.755 64.869 63.100 0.023 0.000 0.837 258 P CB -0.129 31.582 31.700 0.019 0.000 0.786 259 K N 0.000 120.376 120.400 -0.040 0.000 2.780 259 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 259 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 259 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 259 K HN 0.000 nan 8.250 nan 0.000 0.543