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 1h9k_1_A DATA FIRST_RESID -3 DATA SEQUENCE GSHXMKISAR NVFKGTVSAL KEGAVNAEVD ILLGGGDKLA AVVTLESARS DATA SEQUENCE LQLAAGKEVV AVVKAPWVLL MTDSSGYRLS ARNILTGTVK TIETGAVNAE DATA SEQUENCE VTLALQGGTE ITSMVTKEAV AELGLKPGAS ASAVIKASNV ILGVP 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -3 G C 0.000 174.909 174.900 0.015 0.000 0.946 -3 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 -2 S N 0.535 116.274 115.700 0.064 0.000 2.470 -2 S HA 0.190 4.660 4.470 0.000 0.000 0.225 -2 S C 1.004 175.745 174.600 0.234 0.000 1.006 -2 S CA 1.075 59.364 58.200 0.149 0.000 0.934 -2 S CB -0.211 63.107 63.200 0.197 0.000 0.778 -2 S HN 0.825 nan 8.310 nan 0.000 0.517 2 K N 5.708 125.985 120.400 -0.205 0.000 2.334 2 K HA 0.677 4.997 4.320 0.000 0.000 0.265 2 K C -1.169 175.370 176.600 -0.102 0.000 1.039 2 K CA -0.471 55.702 56.287 -0.191 0.000 0.920 2 K CB 2.072 34.424 32.500 -0.247 0.000 1.160 2 K HN 0.717 nan 8.250 nan 0.000 0.451 3 I N 0.870 121.395 120.570 -0.075 0.000 2.865 3 I HA 0.057 4.227 4.170 0.000 0.000 0.302 3 I C 1.195 177.263 176.117 -0.083 0.000 1.140 3 I CA -0.285 60.971 61.300 -0.074 0.000 1.021 3 I CB 2.208 40.165 38.000 -0.071 0.000 1.233 3 I HN 0.655 nan 8.210 nan 0.000 0.427 4 S N 4.729 120.374 115.700 -0.091 0.000 2.402 4 S HA 0.051 4.521 4.470 0.000 0.000 0.229 4 S C 1.105 175.623 174.600 -0.136 0.000 1.021 4 S CA 0.407 58.546 58.200 -0.101 0.000 0.974 4 S CB -0.479 62.662 63.200 -0.099 0.000 0.800 4 S HN 0.842 nan 8.310 nan 0.000 0.484 5 A N 2.404 125.121 122.820 -0.171 0.000 2.584 5 A HA 0.179 4.499 4.320 0.000 0.000 0.239 5 A C 1.362 178.830 177.584 -0.194 0.000 1.043 5 A CA -0.244 51.658 52.037 -0.225 0.000 0.756 5 A CB 0.149 19.004 19.000 -0.242 0.000 0.963 5 A HN 0.376 nan 8.150 nan 0.000 0.511 6 R N 1.259 121.641 120.500 -0.196 0.000 2.236 6 R HA 0.002 4.343 4.340 0.000 0.000 0.208 6 R C -0.482 175.693 176.300 -0.208 0.000 1.036 6 R CA 0.542 56.548 56.100 -0.158 0.000 1.001 6 R CB -0.259 29.970 30.300 -0.117 0.000 0.896 6 R HN 0.728 nan 8.270 nan 0.000 0.464 7 N N 0.618 119.143 118.700 -0.292 0.000 2.483 7 N HA 0.200 4.940 4.740 0.000 0.000 0.267 7 N C -1.243 173.845 175.510 -0.705 0.000 0.998 7 N CA -0.235 52.486 53.050 -0.548 0.000 0.918 7 N CB 2.855 41.090 38.487 -0.419 0.000 1.215 7 N HN -0.257 nan 8.380 nan 0.000 0.500 8 V N 3.696 123.154 119.914 -0.760 0.000 2.419 8 V HA 0.475 4.595 4.120 0.000 0.000 0.287 8 V C -0.823 175.011 176.094 -0.433 0.000 1.017 8 V CA -0.594 61.416 62.300 -0.483 0.000 0.844 8 V CB 0.338 32.032 31.823 -0.215 0.000 1.011 8 V HN 0.437 nan 8.190 nan 0.000 0.429 9 F N 3.270 123.228 119.950 0.014 0.000 2.458 9 F HA 0.681 5.209 4.527 0.002 0.000 0.336 9 F C 0.231 176.040 175.800 0.015 0.000 1.114 9 F CA -0.924 57.084 58.000 0.013 0.000 0.987 9 F CB 2.006 41.014 39.000 0.014 0.000 1.130 9 F HN 0.286 nan 8.300 nan 0.000 0.458 10 K N 1.843 122.363 120.400 0.200 0.000 2.118 10 K HA 0.832 5.152 4.320 0.000 0.000 0.267 10 K C -0.310 176.351 176.600 0.102 0.000 0.991 10 K CA -0.270 56.088 56.287 0.118 0.000 0.916 10 K CB 1.423 33.969 32.500 0.076 0.000 1.041 10 K HN 0.808 nan 8.250 nan 0.000 0.455 11 G N 0.308 109.152 108.800 0.073 0.000 2.619 11 G HA2 0.454 4.414 3.960 0.000 0.000 0.305 11 G HA3 0.454 4.414 3.960 0.000 0.000 0.305 11 G C -1.409 173.513 174.900 0.037 0.000 1.330 11 G CA -0.458 44.671 45.100 0.048 0.000 0.789 11 G HN 0.760 nan 8.290 nan 0.000 0.487 12 T N -2.132 112.437 114.554 0.025 0.000 2.863 12 T HA 0.620 4.970 4.350 0.000 0.000 0.285 12 T C -0.280 174.431 174.700 0.019 0.000 1.009 12 T CA -0.626 61.487 62.100 0.021 0.000 0.989 12 T CB 1.691 70.568 68.868 0.015 0.000 1.004 12 T HN 0.688 nan 8.240 nan 0.000 0.455 13 V N 3.828 123.754 119.914 0.019 0.000 2.479 13 V HA 0.195 4.315 4.120 0.000 0.000 0.281 13 V C 1.643 177.744 176.094 0.012 0.000 1.031 13 V CA 0.555 62.865 62.300 0.017 0.000 1.038 13 V CB 0.546 32.379 31.823 0.018 0.000 0.981 13 V HN 1.183 nan 8.190 nan 0.000 0.478 14 S N 3.183 118.889 115.700 0.009 0.000 2.492 14 S HA 0.512 4.982 4.470 0.000 0.000 0.218 14 S C 0.569 175.173 174.600 0.006 0.000 1.016 14 S CA 0.342 58.546 58.200 0.006 0.000 0.916 14 S CB 0.423 63.625 63.200 0.003 0.000 0.791 14 S HN 1.243 nan 8.310 nan 0.000 0.513 15 A N 0.564 123.389 122.820 0.008 0.000 2.566 15 A HA 0.702 5.023 4.320 0.000 0.000 0.297 15 A C -1.795 175.794 177.584 0.009 0.000 1.059 15 A CA -0.678 51.363 52.037 0.007 0.000 0.691 15 A CB 1.380 20.384 19.000 0.006 0.000 1.282 15 A HN 0.570 nan 8.150 nan 0.000 0.401 16 L N 1.071 122.299 121.223 0.008 0.000 2.376 16 L HA 0.862 5.202 4.340 0.000 0.000 0.275 16 L C -0.139 176.735 176.870 0.008 0.000 0.987 16 L CA -0.000 54.845 54.840 0.009 0.000 0.828 16 L CB 1.463 43.528 42.059 0.010 0.000 1.249 16 L HN 1.032 nan 8.230 nan 0.000 0.409 17 K N 3.911 124.315 120.400 0.008 0.000 2.521 17 K HA 0.637 4.957 4.320 0.000 0.000 0.248 17 K C -0.593 176.011 176.600 0.006 0.000 0.978 17 K CA -0.449 55.842 56.287 0.006 0.000 0.947 17 K CB 0.615 33.118 32.500 0.005 0.000 1.165 17 K HN 0.748 nan 8.250 nan 0.000 0.445 18 E N 0.868 121.071 120.200 0.005 0.000 2.197 18 E HA 0.568 4.918 4.350 0.000 0.000 0.281 18 E C 0.441 177.043 176.600 0.003 0.000 0.995 18 E CA -0.651 55.752 56.400 0.005 0.000 0.808 18 E CB 1.878 31.581 29.700 0.005 0.000 1.093 18 E HN 0.712 nan 8.360 nan 0.000 0.394 19 G N 0.626 109.427 108.800 0.003 0.000 2.971 19 G HA2 0.430 4.390 3.960 0.000 0.000 0.235 19 G HA3 0.430 4.390 3.960 0.000 0.000 0.235 19 G C 0.316 175.217 174.900 0.001 0.000 1.351 19 G CA -0.126 44.975 45.100 0.002 0.000 1.039 19 G HN 0.511 nan 8.290 nan 0.000 0.563 20 A N -1.620 121.200 122.820 0.000 0.000 2.169 20 A HA 0.397 4.717 4.320 0.000 0.000 0.212 20 A C 1.653 179.237 177.584 -0.000 0.000 1.153 20 A CA 1.293 53.330 52.037 0.000 0.000 0.756 20 A CB -0.029 18.971 19.000 -0.000 0.000 0.813 20 A HN 0.444 nan 8.150 nan 0.000 0.471 21 V N -0.921 118.992 119.914 -0.001 0.000 3.058 21 V HA 0.143 4.263 4.120 0.000 0.000 0.233 21 V C 0.477 176.570 176.094 -0.001 0.000 1.255 21 V CA 0.740 63.039 62.300 -0.002 0.000 1.267 21 V CB -0.160 31.661 31.823 -0.003 0.000 1.049 21 V HN 0.530 nan 8.190 nan 0.000 0.486 22 N N -0.848 117.851 118.700 -0.001 0.000 2.629 22 N HA 0.770 5.510 4.740 0.000 0.000 0.279 22 N C -0.969 174.543 175.510 0.002 0.000 1.344 22 N CA -0.075 52.975 53.050 0.000 0.000 0.789 22 N CB 2.253 40.739 38.487 -0.002 0.000 1.508 22 N HN 0.299 nan 8.380 nan 0.000 0.516 23 A N 0.281 123.104 122.820 0.005 0.000 2.398 23 A HA 0.407 4.727 4.320 0.000 0.000 0.301 23 A C -1.197 176.392 177.584 0.009 0.000 1.041 23 A CA -0.481 51.560 52.037 0.007 0.000 0.711 23 A CB 1.145 20.150 19.000 0.009 0.000 1.240 23 A HN 0.685 nan 8.150 nan 0.000 0.420 24 E N 2.016 122.221 120.200 0.009 0.000 2.174 24 E HA 0.536 4.886 4.350 0.000 0.000 0.282 24 E C -1.363 175.245 176.600 0.013 0.000 0.992 24 E CA -0.403 56.004 56.400 0.011 0.000 0.803 24 E CB 1.158 30.864 29.700 0.009 0.000 1.090 24 E HN 0.379 nan 8.360 nan 0.000 0.396 25 V N 5.207 125.132 119.914 0.018 0.000 2.378 25 V HA 0.221 4.341 4.120 0.000 0.000 0.288 25 V C -0.674 175.432 176.094 0.021 0.000 1.016 25 V CA -0.931 61.381 62.300 0.020 0.000 0.840 25 V CB 1.534 33.373 31.823 0.026 0.000 0.994 25 V HN 0.713 nan 8.190 nan 0.000 0.431 26 D N 5.424 125.834 120.400 0.016 0.000 2.232 26 D HA 0.572 5.212 4.640 0.000 0.000 0.242 26 D C -0.360 175.949 176.300 0.014 0.000 1.093 26 D CA 0.042 54.050 54.000 0.013 0.000 0.845 26 D CB 2.371 43.176 40.800 0.008 0.000 1.124 26 D HN 0.353 nan 8.370 nan 0.000 0.467 27 I N 1.981 122.560 120.570 0.014 0.000 2.465 27 I HA 0.207 4.377 4.170 0.000 0.000 0.291 27 I C -0.525 175.591 176.117 -0.002 0.000 1.014 27 I CA -1.135 60.174 61.300 0.015 0.000 1.093 27 I CB 2.119 40.139 38.000 0.032 0.000 1.267 27 I HN 0.062 nan 8.210 nan 0.000 0.431 28 L N 7.832 129.054 121.223 -0.002 0.000 2.257 28 L HA 0.522 4.862 4.340 0.000 0.000 0.290 28 L C -0.689 176.171 176.870 -0.018 0.000 1.044 28 L CA 0.109 54.940 54.840 -0.015 0.000 0.810 28 L CB 0.456 42.510 42.059 -0.008 0.000 1.193 28 L HN 0.452 nan 8.230 nan 0.000 0.425 29 L N 4.279 125.473 121.223 -0.048 0.000 2.454 29 L HA 0.490 4.830 4.340 0.000 0.000 0.256 29 L C 1.775 178.621 176.870 -0.040 0.000 1.136 29 L CA -0.139 54.669 54.840 -0.054 0.000 0.804 29 L CB 0.436 42.399 42.059 -0.160 0.000 1.181 29 L HN 0.754 nan 8.230 nan 0.000 0.469 30 G N 0.665 109.453 108.800 -0.019 0.000 2.681 30 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 30 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 30 G C 1.309 176.196 174.900 -0.022 0.000 1.210 30 G CA 1.078 46.172 45.100 -0.008 0.000 0.783 30 G HN 0.924 nan 8.290 nan 0.000 0.609 31 G N -0.461 108.317 108.800 -0.037 0.000 2.586 31 G HA2 0.318 4.278 3.960 0.000 0.000 0.215 31 G HA3 0.318 4.278 3.960 0.000 0.000 0.215 31 G C 1.295 176.173 174.900 -0.037 0.000 1.128 31 G CA 1.194 46.273 45.100 -0.035 0.000 0.774 31 G HN 1.768 nan 8.290 nan 0.000 0.543 32 G N -0.534 108.241 108.800 -0.042 0.000 2.184 32 G HA2 -0.209 3.752 3.960 0.000 0.000 0.206 32 G HA3 -0.209 3.752 3.960 0.000 0.000 0.206 32 G C -0.056 174.816 174.900 -0.047 0.000 0.995 32 G CA 0.027 45.106 45.100 -0.035 0.000 0.651 32 G HN 0.454 nan 8.290 nan 0.000 0.511 33 D N 1.678 122.035 120.400 -0.072 0.000 2.414 33 D HA 0.508 5.148 4.640 0.000 0.000 0.242 33 D C 0.650 176.897 176.300 -0.088 0.000 1.129 33 D CA 1.162 55.106 54.000 -0.093 0.000 0.885 33 D CB 1.085 41.794 40.800 -0.152 0.000 1.198 33 D HN 0.770 nan 8.370 nan 0.000 0.437 34 K N 1.298 121.656 120.400 -0.069 0.000 2.182 34 K HA 0.562 4.882 4.320 0.000 0.000 0.262 34 K C -0.887 175.681 176.600 -0.053 0.000 0.957 34 K CA -0.824 55.432 56.287 -0.051 0.000 0.842 34 K CB 1.505 33.988 32.500 -0.029 0.000 1.099 34 K HN 0.409 nan 8.250 nan 0.000 0.438 35 L N 1.263 122.463 121.223 -0.037 0.000 2.410 35 L HA 0.834 5.174 4.340 0.000 0.000 0.270 35 L C -0.189 176.690 176.870 0.015 0.000 0.983 35 L CA -0.470 54.362 54.840 -0.013 0.000 0.822 35 L CB 2.195 44.248 42.059 -0.011 0.000 1.285 35 L HN 0.875 nan 8.230 nan 0.000 0.409 36 A N 3.921 126.755 122.820 0.024 0.000 2.305 36 A HA 0.937 5.257 4.320 0.000 0.000 0.322 36 A C -0.549 177.060 177.584 0.041 0.000 1.187 36 A CA 0.038 52.092 52.037 0.028 0.000 0.825 36 A CB 0.984 19.996 19.000 0.019 0.000 1.164 36 A HN 1.136 nan 8.150 nan 0.000 0.498 37 A N 1.583 124.428 122.820 0.041 0.000 2.374 37 A HA 0.720 5.040 4.320 0.000 0.000 0.317 37 A C -0.976 176.626 177.584 0.031 0.000 1.094 37 A CA -0.493 51.572 52.037 0.047 0.000 0.765 37 A CB 1.490 20.525 19.000 0.060 0.000 1.268 37 A HN 1.106 nan 8.150 nan 0.000 0.438 38 V N 2.450 122.378 119.914 0.024 0.000 2.487 38 V HA 0.610 4.730 4.120 0.000 0.000 0.298 38 V C -0.091 176.010 176.094 0.011 0.000 1.028 38 V CA -0.322 61.986 62.300 0.012 0.000 0.860 38 V CB 1.316 33.140 31.823 0.003 0.000 0.991 38 V HN 1.148 nan 8.190 nan 0.000 0.427 39 V N 1.717 121.638 119.914 0.012 0.000 3.126 39 V HA 0.830 4.950 4.120 0.000 0.000 0.314 39 V C 0.212 176.310 176.094 0.006 0.000 1.138 39 V CA -0.617 61.690 62.300 0.012 0.000 1.034 39 V CB 1.941 33.775 31.823 0.019 0.000 1.075 39 V HN 0.867 nan 8.190 nan 0.000 0.442 40 T N -0.027 114.531 114.554 0.005 0.000 2.860 40 T HA 0.269 4.619 4.350 0.000 0.000 0.299 40 T C 0.975 175.678 174.700 0.005 0.000 1.045 40 T CA 0.390 62.492 62.100 0.003 0.000 1.071 40 T CB 1.013 69.882 68.868 0.002 0.000 0.985 40 T HN 1.093 nan 8.240 nan 0.000 0.537 41 L N 1.177 122.402 121.223 0.003 0.000 2.043 41 L HA -0.066 4.274 4.340 0.000 0.000 0.212 41 L C 2.838 179.711 176.870 0.005 0.000 1.075 41 L CA 2.489 57.331 54.840 0.004 0.000 0.752 41 L CB -1.377 40.684 42.059 0.003 0.000 0.891 41 L HN 0.942 nan 8.230 nan 0.000 0.432 42 E N -0.945 119.258 120.200 0.004 0.000 2.097 42 E HA -0.228 4.122 4.350 0.000 0.000 0.196 42 E C 2.297 178.901 176.600 0.007 0.000 1.000 42 E CA 1.498 57.901 56.400 0.005 0.000 0.804 42 E CB -0.649 29.053 29.700 0.004 0.000 0.740 42 E HN 0.796 nan 8.360 nan 0.000 0.454 43 S N -0.404 115.301 115.700 0.008 0.000 2.383 43 S HA -0.015 4.455 4.470 0.000 0.000 0.227 43 S C 2.169 176.776 174.600 0.012 0.000 1.026 43 S CA 0.995 59.202 58.200 0.011 0.000 0.981 43 S CB -0.473 62.736 63.200 0.014 0.000 0.818 43 S HN 0.667 nan 8.310 nan 0.000 0.472 44 A N 1.815 124.642 122.820 0.011 0.000 1.930 44 A HA -0.078 4.242 4.320 0.000 0.000 0.217 44 A C 2.147 179.737 177.584 0.010 0.000 1.175 44 A CA 1.118 53.161 52.037 0.012 0.000 0.627 44 A CB -0.371 18.635 19.000 0.010 0.000 0.815 44 A HN 0.401 nan 8.150 nan 0.000 0.443 45 R N -0.111 120.394 120.500 0.008 0.000 2.066 45 R HA -0.097 4.243 4.340 0.000 0.000 0.232 45 R C 2.709 179.014 176.300 0.008 0.000 1.131 45 R CA 1.669 57.773 56.100 0.007 0.000 0.955 45 R CB -0.397 29.907 30.300 0.006 0.000 0.851 45 R HN 0.688 nan 8.270 nan 0.000 0.432 46 S N 0.949 116.654 115.700 0.008 0.000 2.387 46 S HA -0.031 4.439 4.470 0.000 0.000 0.226 46 S C 1.955 176.560 174.600 0.010 0.000 1.026 46 S CA 0.727 58.932 58.200 0.008 0.000 0.972 46 S CB -0.220 62.985 63.200 0.008 0.000 0.814 46 S HN 0.227 nan 8.310 nan 0.000 0.477 47 L N 0.592 121.822 121.223 0.012 0.000 2.552 47 L HA 0.185 4.525 4.340 0.000 0.000 0.227 47 L C 0.998 177.876 176.870 0.013 0.000 1.146 47 L CA 0.453 55.301 54.840 0.013 0.000 0.858 47 L CB -0.768 41.301 42.059 0.016 0.000 0.969 47 L HN 0.411 nan 8.230 nan 0.000 0.451 48 Q N 0.127 119.934 119.800 0.011 0.000 2.487 48 Q HA -0.180 4.160 4.340 0.000 0.000 0.279 48 Q C -0.272 175.735 176.000 0.012 0.000 1.228 48 Q CA 0.166 55.975 55.803 0.010 0.000 0.873 48 Q CB -1.661 27.083 28.738 0.010 0.000 1.260 48 Q HN 0.458 nan 8.270 nan 0.000 0.471 49 L N 0.152 121.382 121.223 0.013 0.000 2.485 49 L HA 0.391 4.731 4.340 0.000 0.000 0.275 49 L C 0.566 177.443 176.870 0.012 0.000 1.207 49 L CA 0.726 55.575 54.840 0.014 0.000 0.855 49 L CB 0.396 42.464 42.059 0.015 0.000 1.114 49 L HN 0.312 nan 8.230 nan 0.000 0.485 50 A N 2.215 125.042 122.820 0.012 0.000 2.594 50 A HA 0.711 5.031 4.320 0.000 0.000 0.296 50 A C -0.574 177.016 177.584 0.011 0.000 1.061 50 A CA -0.336 51.707 52.037 0.011 0.000 0.689 50 A CB 1.080 20.086 19.000 0.009 0.000 1.280 50 A HN 0.790 nan 8.150 nan 0.000 0.406 51 A N 0.068 122.893 122.820 0.010 0.000 2.540 51 A HA 0.514 4.834 4.320 0.000 0.000 0.239 51 A C 1.633 179.223 177.584 0.009 0.000 1.061 51 A CA 1.224 53.267 52.037 0.009 0.000 0.758 51 A CB -0.495 18.510 19.000 0.007 0.000 0.991 51 A HN 2.892 nan 8.150 nan 0.000 0.502 52 G N 0.931 109.737 108.800 0.010 0.000 2.195 52 G HA2 -0.229 3.731 3.960 0.000 0.000 0.246 52 G HA3 -0.229 3.731 3.960 0.000 0.000 0.246 52 G C 0.341 175.247 174.900 0.012 0.000 0.984 52 G CA 0.714 45.820 45.100 0.010 0.000 0.633 52 G HN 0.963 nan 8.290 nan 0.000 0.525 53 K N 1.208 121.616 120.400 0.013 0.000 2.144 53 K HA 0.544 4.864 4.320 0.000 0.000 0.270 53 K C 0.359 176.970 176.600 0.019 0.000 1.005 53 K CA -0.401 55.895 56.287 0.015 0.000 0.932 53 K CB 0.506 33.015 32.500 0.015 0.000 1.021 53 K HN 0.287 nan 8.250 nan 0.000 0.462 54 E N 1.716 121.928 120.200 0.020 0.000 2.313 54 E HA 0.227 4.577 4.350 0.000 0.000 0.276 54 E C -0.711 175.907 176.600 0.029 0.000 1.031 54 E CA -0.569 55.847 56.400 0.025 0.000 0.857 54 E CB 1.246 30.960 29.700 0.025 0.000 1.040 54 E HN 0.394 nan 8.360 nan 0.000 0.408 55 V N -0.609 119.327 119.914 0.037 0.000 3.160 55 V HA 0.678 4.798 4.120 0.000 0.000 0.310 55 V C -0.392 175.736 176.094 0.055 0.000 1.181 55 V CA -1.097 61.228 62.300 0.042 0.000 1.047 55 V CB 1.583 33.432 31.823 0.044 0.000 1.068 55 V HN 0.421 nan 8.190 nan 0.000 0.441 56 V N -1.024 118.924 119.914 0.056 0.000 2.555 56 V HA 1.023 5.143 4.120 0.000 0.000 0.302 56 V C 0.143 176.284 176.094 0.078 0.000 1.038 56 V CA -0.230 62.110 62.300 0.066 0.000 0.887 56 V CB 0.962 32.810 31.823 0.042 0.000 0.991 56 V HN 1.950 nan 8.190 nan 0.000 0.434 57 A N 4.105 126.995 122.820 0.117 0.000 2.318 57 A HA 0.872 5.192 4.320 0.000 0.000 0.324 57 A C -0.627 176.997 177.584 0.068 0.000 1.170 57 A CA -0.675 51.443 52.037 0.135 0.000 0.810 57 A CB 1.606 20.741 19.000 0.225 0.000 1.198 57 A HN 1.277 nan 8.150 nan 0.000 0.484 58 V N 2.979 122.924 119.914 0.052 0.000 2.487 58 V HA 0.536 4.656 4.120 0.000 0.000 0.298 58 V C -0.636 175.473 176.094 0.026 0.000 1.028 58 V CA -0.423 61.860 62.300 -0.029 0.000 0.860 58 V CB 1.640 33.448 31.823 -0.025 0.000 0.991 58 V HN 0.668 nan 8.190 nan 0.000 0.427 59 V N 4.646 124.524 119.914 -0.061 0.000 2.525 59 V HA 0.411 4.531 4.120 0.000 0.000 0.299 59 V C 0.064 176.016 176.094 -0.236 0.000 1.034 59 V CA -1.039 61.269 62.300 0.015 0.000 0.863 59 V CB 1.855 33.764 31.823 0.143 0.000 0.999 59 V HN 0.802 nan 8.190 nan 0.000 0.423 60 K N 2.242 122.249 120.400 -0.654 0.000 2.295 60 K HA 0.437 4.757 4.320 0.000 0.000 0.270 60 K C 1.376 177.678 176.600 -0.496 0.000 1.011 60 K CA 0.428 56.202 56.287 -0.855 0.000 0.953 60 K CB 1.475 32.895 32.500 -1.800 0.000 0.956 60 K HN 0.825 nan 8.250 nan 0.000 0.477 61 A N 5.627 128.257 122.820 -0.317 0.000 1.917 61 A HA -0.105 4.216 4.320 0.000 0.000 0.219 61 A C -0.869 176.669 177.584 -0.077 0.000 1.182 61 A CA 1.196 53.145 52.037 -0.145 0.000 0.633 61 A CB -1.266 17.668 19.000 -0.110 0.000 0.819 61 A HN 0.668 nan 8.150 nan 0.000 0.448 62 P HA -0.104 nan 4.420 nan 0.000 0.231 62 P C 0.407 177.862 177.300 0.259 0.000 1.158 62 P CA 0.633 63.766 63.100 0.054 0.000 0.763 62 P CB -0.190 31.548 31.700 0.063 0.000 0.805 63 W N -0.747 120.558 121.300 0.009 0.000 3.197 63 W HA 0.170 4.832 4.660 0.003 0.000 0.274 63 W C 0.160 176.691 176.519 0.019 0.000 1.297 63 W CA -0.352 57.000 57.345 0.013 0.000 1.662 63 W CB -0.723 28.745 29.460 0.014 0.000 1.106 63 W HN -0.298 nan 8.180 nan 0.000 0.663 64 V N 2.622 122.660 119.914 0.208 0.000 2.407 64 V HA 0.233 4.353 4.120 0.000 0.000 0.278 64 V C -0.003 176.148 176.094 0.096 0.000 1.037 64 V CA -0.739 61.644 62.300 0.138 0.000 0.900 64 V CB 1.065 32.953 31.823 0.107 0.000 0.983 64 V HN -0.339 nan 8.190 nan 0.000 0.459 65 L N 5.631 126.901 121.223 0.078 0.000 2.360 65 L HA 0.564 4.904 4.340 0.000 0.000 0.271 65 L C -0.144 176.751 176.870 0.042 0.000 1.057 65 L CA 0.034 54.905 54.840 0.052 0.000 0.803 65 L CB 1.308 43.390 42.059 0.039 0.000 1.207 65 L HN 0.430 nan 8.230 nan 0.000 0.445 66 L N 2.859 124.100 121.223 0.030 0.000 2.334 66 L HA 0.660 5.000 4.340 0.000 0.000 0.276 66 L C -0.455 176.424 176.870 0.016 0.000 1.014 66 L CA -0.358 54.497 54.840 0.025 0.000 0.815 66 L CB 1.777 43.849 42.059 0.022 0.000 1.268 66 L HN 0.602 nan 8.230 nan 0.000 0.428 67 M N 1.469 121.078 119.600 0.016 0.000 2.393 67 M HA 0.304 4.784 4.480 0.000 0.000 0.299 67 M C 0.227 176.534 176.300 0.012 0.000 1.103 67 M CA -0.318 54.988 55.300 0.010 0.000 0.910 67 M CB 2.166 34.773 32.600 0.012 0.000 1.659 67 M HN 0.720 nan 8.290 nan 0.000 0.445 68 T N -1.043 113.516 114.554 0.009 0.000 3.018 68 T HA 0.261 4.611 4.350 0.000 0.000 0.246 68 T C -0.051 174.658 174.700 0.015 0.000 1.026 68 T CA 0.114 62.221 62.100 0.011 0.000 1.081 68 T CB 0.143 69.016 68.868 0.009 0.000 0.970 68 T HN 0.617 nan 8.240 nan 0.000 0.475 69 D N 1.194 121.604 120.400 0.016 0.000 2.602 69 D HA 0.341 4.981 4.640 0.000 0.000 0.245 69 D C 0.885 177.207 176.300 0.036 0.000 1.325 69 D CA -0.195 53.821 54.000 0.026 0.000 0.952 69 D CB 2.066 42.880 40.800 0.024 0.000 1.317 69 D HN 0.142 nan 8.370 nan 0.000 0.577 70 S N 1.699 117.431 115.700 0.054 0.000 2.461 70 S HA -0.052 4.418 4.470 0.000 0.000 0.228 70 S C 1.093 175.794 174.600 0.168 0.000 1.005 70 S CA 0.718 58.972 58.200 0.090 0.000 0.942 70 S CB -0.100 63.152 63.200 0.086 0.000 0.776 70 S HN 0.541 nan 8.310 nan 0.000 0.514 71 S N 0.154 115.930 115.700 0.128 0.000 3.581 71 S HA -0.144 4.326 4.470 0.000 0.000 0.354 71 S C 1.220 175.911 174.600 0.151 0.000 1.059 71 S CA 1.075 59.364 58.200 0.149 0.000 1.060 71 S CB -1.809 61.511 63.200 0.199 0.000 0.908 71 S HN 2.200 nan 8.310 nan 0.000 0.475 72 G N -1.343 107.510 108.800 0.088 0.000 2.253 72 G HA2 -0.344 3.616 3.960 0.000 0.000 0.251 72 G HA3 -0.344 3.616 3.960 0.000 0.000 0.251 72 G C 0.030 174.911 174.900 -0.032 0.000 0.998 72 G CA 0.343 45.445 45.100 0.003 0.000 0.621 72 G HN 0.791 nan 8.290 nan 0.000 0.524 73 Y N 1.416 121.718 120.300 0.002 0.000 2.480 73 Y HA 0.502 5.052 4.550 0.000 0.000 0.338 73 Y C 1.512 177.413 175.900 0.002 0.000 1.220 73 Y CA 0.256 58.358 58.100 0.002 0.000 1.430 73 Y CB 0.503 38.965 38.460 0.003 0.000 1.311 73 Y HN 0.164 nan 8.280 nan 0.000 0.575 74 R N 3.591 124.164 120.500 0.122 0.000 2.445 74 R HA 0.593 4.934 4.340 0.000 0.000 0.308 74 R C -1.201 175.158 176.300 0.098 0.000 0.961 74 R CA -0.742 55.405 56.100 0.078 0.000 0.862 74 R CB 1.222 31.540 30.300 0.030 0.000 1.144 74 R HN 0.562 nan 8.270 nan 0.000 0.447 75 L N 0.682 121.948 121.223 0.072 0.000 2.332 75 L HA 0.344 4.684 4.340 0.000 0.000 0.269 75 L C 1.416 178.310 176.870 0.039 0.000 1.016 75 L CA -0.518 54.358 54.840 0.060 0.000 0.809 75 L CB 1.993 44.080 42.059 0.046 0.000 1.280 75 L HN 0.739 nan 8.230 nan 0.000 0.447 76 S N -0.229 115.489 115.700 0.031 0.000 2.461 76 S HA 0.085 4.556 4.470 0.000 0.000 0.228 76 S C 0.865 175.474 174.600 0.015 0.000 1.005 76 S CA 0.099 58.310 58.200 0.020 0.000 0.942 76 S CB -0.130 63.079 63.200 0.014 0.000 0.776 76 S HN 0.626 nan 8.310 nan 0.000 0.514 77 A N 1.529 124.359 122.820 0.016 0.000 2.477 77 A HA 0.612 4.932 4.320 0.000 0.000 0.246 77 A C 1.593 179.188 177.584 0.018 0.000 1.078 77 A CA 0.147 52.194 52.037 0.015 0.000 0.770 77 A CB 0.010 19.022 19.000 0.020 0.000 1.011 77 A HN 0.634 nan 8.150 nan 0.000 0.494 78 R N 2.355 122.865 120.500 0.017 0.000 2.115 78 R HA -0.021 4.319 4.340 0.000 0.000 0.226 78 R C 0.421 176.732 176.300 0.018 0.000 1.100 78 R CA 1.505 57.614 56.100 0.016 0.000 0.980 78 R CB -0.718 29.591 30.300 0.015 0.000 0.875 78 R HN 0.825 nan 8.270 nan 0.000 0.445 79 N N 0.421 119.135 118.700 0.024 0.000 2.444 79 N HA 0.377 5.117 4.740 0.000 0.000 0.262 79 N C -1.326 174.198 175.510 0.023 0.000 0.974 79 N CA -0.214 52.849 53.050 0.023 0.000 0.933 79 N CB 1.600 40.108 38.487 0.035 0.000 1.137 79 N HN 0.292 nan 8.380 nan 0.000 0.498 80 I N 3.631 124.210 120.570 0.016 0.000 2.495 80 I HA 0.268 4.438 4.170 0.000 0.000 0.277 80 I C -0.548 175.573 176.117 0.007 0.000 1.045 80 I CA -0.375 60.934 61.300 0.016 0.000 1.135 80 I CB 1.029 39.039 38.000 0.018 0.000 1.241 80 I HN 0.200 nan 8.210 nan 0.000 0.469 81 L N 5.856 127.081 121.223 0.005 0.000 2.276 81 L HA 0.428 4.768 4.340 0.000 0.000 0.286 81 L C 0.539 177.406 176.870 -0.004 0.000 1.024 81 L CA -0.585 54.249 54.840 -0.010 0.000 0.826 81 L CB 1.469 43.513 42.059 -0.025 0.000 1.211 81 L HN 0.526 nan 8.230 nan 0.000 0.422 82 T N -0.095 114.455 114.554 -0.007 0.000 2.856 82 T HA 0.757 5.107 4.350 0.000 0.000 0.292 82 T C 0.295 174.992 174.700 -0.005 0.000 0.980 82 T CA -0.381 61.718 62.100 -0.002 0.000 1.091 82 T CB 2.104 70.972 68.868 0.000 0.000 0.936 82 T HN 0.749 nan 8.240 nan 0.000 0.503 83 G N 1.351 110.152 108.800 0.001 0.000 2.706 83 G HA2 0.704 4.664 3.960 0.000 0.000 0.307 83 G HA3 0.704 4.664 3.960 0.000 0.000 0.307 83 G C -0.841 174.061 174.900 0.005 0.000 1.307 83 G CA -0.520 44.580 45.100 0.000 0.000 0.790 83 G HN 1.067 nan 8.290 nan 0.000 0.503 84 T N -2.101 112.456 114.554 0.006 0.000 2.887 84 T HA 0.626 4.976 4.350 0.000 0.000 0.288 84 T C -0.330 174.376 174.700 0.010 0.000 1.021 84 T CA -0.624 61.480 62.100 0.007 0.000 1.000 84 T CB 1.789 70.660 68.868 0.005 0.000 1.034 84 T HN 0.583 nan 8.240 nan 0.000 0.467 85 V N 3.189 123.109 119.914 0.010 0.000 2.521 85 V HA 0.208 4.328 4.120 0.000 0.000 0.286 85 V C 1.411 177.511 176.094 0.010 0.000 1.034 85 V CA 0.095 62.401 62.300 0.011 0.000 1.045 85 V CB 0.851 32.680 31.823 0.010 0.000 0.974 85 V HN 1.057 nan 8.190 nan 0.000 0.480 86 K N 2.797 123.204 120.400 0.011 0.000 2.286 86 K HA 0.188 4.508 4.320 0.000 0.000 0.203 86 K C 0.247 176.852 176.600 0.008 0.000 1.078 86 K CA 0.536 56.829 56.287 0.010 0.000 0.957 86 K CB 0.753 33.261 32.500 0.013 0.000 1.018 86 K HN 0.720 nan 8.250 nan 0.000 0.484 87 T N 1.081 115.641 114.554 0.009 0.000 2.952 87 T HA 0.498 4.848 4.350 0.000 0.000 0.305 87 T C -0.980 173.723 174.700 0.006 0.000 1.064 87 T CA -0.636 61.467 62.100 0.006 0.000 1.008 87 T CB 1.853 70.725 68.868 0.006 0.000 1.078 87 T HN 0.065 nan 8.240 nan 0.000 0.459 88 I N 2.260 122.833 120.570 0.004 0.000 2.545 88 I HA 0.503 4.673 4.170 0.000 0.000 0.292 88 I C -0.265 175.853 176.117 0.001 0.000 1.040 88 I CA -0.784 60.518 61.300 0.003 0.000 1.068 88 I CB 2.240 40.242 38.000 0.004 0.000 1.251 88 I HN 0.588 nan 8.210 nan 0.000 0.424 89 E N 5.466 125.666 120.200 -0.000 0.000 2.255 89 E HA 0.385 4.735 4.350 0.000 0.000 0.256 89 E C -1.415 175.184 176.600 -0.002 0.000 0.887 89 E CA -0.461 55.938 56.400 -0.002 0.000 0.782 89 E CB 1.699 31.396 29.700 -0.004 0.000 1.214 89 E HN 0.565 nan 8.360 nan 0.000 0.417 90 T N 3.013 117.567 114.554 -0.001 0.000 2.856 90 T HA 0.481 4.831 4.350 0.000 0.000 0.292 90 T C 0.379 175.078 174.700 -0.002 0.000 0.980 90 T CA -0.100 61.999 62.100 -0.001 0.000 1.091 90 T CB 1.527 70.395 68.868 0.000 0.000 0.936 90 T HN 0.606 nan 8.240 nan 0.000 0.503 91 G N 0.552 109.351 108.800 -0.002 0.000 3.134 91 G HA2 0.590 4.550 3.960 0.000 0.000 0.158 91 G HA3 0.590 4.550 3.960 0.000 0.000 0.158 91 G C 0.967 175.866 174.900 -0.001 0.000 1.334 91 G CA 0.002 45.100 45.100 -0.003 0.000 1.001 91 G HN 0.738 nan 8.290 nan 0.000 0.600 92 A N -1.450 121.369 122.820 -0.001 0.000 1.909 92 A HA 0.360 4.680 4.320 0.000 0.000 0.209 92 A C 2.138 179.722 177.584 0.001 0.000 1.247 92 A CA 2.508 54.544 52.037 -0.000 0.000 0.660 92 A CB -0.520 18.480 19.000 -0.000 0.000 0.910 92 A HN 1.293 nan 8.150 nan 0.000 0.465 93 V N -3.960 115.955 119.914 0.001 0.000 3.539 93 V HA 0.326 4.447 4.120 0.000 0.000 0.262 93 V C 0.206 176.302 176.094 0.003 0.000 1.381 93 V CA -0.141 62.161 62.300 0.003 0.000 1.060 93 V CB -0.433 31.392 31.823 0.004 0.000 0.842 93 V HN 0.277 nan 8.190 nan 0.000 0.445 94 N N 0.981 119.683 118.700 0.003 0.000 2.563 94 N HA 0.876 5.616 4.740 0.000 0.000 0.288 94 N C -0.565 174.946 175.510 0.001 0.000 1.246 94 N CA 0.479 53.531 53.050 0.003 0.000 0.946 94 N CB 2.102 40.590 38.487 0.002 0.000 1.213 94 N HN 0.624 nan 8.380 nan 0.000 0.578 95 A N -0.047 122.774 122.820 0.001 0.000 2.589 95 A HA 0.455 4.776 4.320 0.000 0.000 0.296 95 A C -1.373 176.211 177.584 -0.001 0.000 1.062 95 A CA -0.608 51.429 52.037 0.000 0.000 0.686 95 A CB 1.296 20.297 19.000 0.002 0.000 1.282 95 A HN 0.580 nan 8.150 nan 0.000 0.404 96 E N 0.675 120.874 120.200 -0.003 0.000 2.133 96 E HA 0.531 4.881 4.350 0.000 0.000 0.274 96 E C -1.177 175.423 176.600 0.001 0.000 0.930 96 E CA -0.585 55.812 56.400 -0.004 0.000 0.770 96 E CB 2.095 31.789 29.700 -0.010 0.000 1.104 96 E HN 0.379 nan 8.360 nan 0.000 0.403 97 V N 2.946 122.863 119.914 0.006 0.000 2.495 97 V HA 0.358 4.478 4.120 0.000 0.000 0.298 97 V C -0.104 176.000 176.094 0.016 0.000 1.031 97 V CA -0.615 61.691 62.300 0.011 0.000 0.871 97 V CB 2.095 33.926 31.823 0.014 0.000 0.988 97 V HN 0.666 nan 8.190 nan 0.000 0.432 98 T N 6.241 120.805 114.554 0.017 0.000 2.807 98 T HA 0.672 5.022 4.350 0.000 0.000 0.279 98 T C -0.500 174.216 174.700 0.026 0.000 0.993 98 T CA -0.309 61.806 62.100 0.024 0.000 0.970 98 T CB 0.940 69.821 68.868 0.021 0.000 0.950 98 T HN 0.345 nan 8.240 nan 0.000 0.441 99 L N 2.169 123.413 121.223 0.035 0.000 2.334 99 L HA 0.803 5.144 4.340 0.000 0.000 0.273 99 L C 0.194 177.082 176.870 0.029 0.000 1.013 99 L CA -1.324 53.533 54.840 0.028 0.000 0.816 99 L CB 1.607 43.683 42.059 0.028 0.000 1.278 99 L HN 0.649 nan 8.230 nan 0.000 0.431 100 A N 3.749 126.580 122.820 0.018 0.000 2.276 100 A HA 0.707 5.027 4.320 0.000 0.000 0.316 100 A C -0.401 177.184 177.584 0.002 0.000 1.229 100 A CA -0.473 51.572 52.037 0.014 0.000 0.851 100 A CB 0.455 19.461 19.000 0.010 0.000 1.165 100 A HN 0.632 nan 8.150 nan 0.000 0.513 101 L N 1.203 122.420 121.223 -0.010 0.000 2.431 101 L HA 0.377 4.717 4.340 0.000 0.000 0.260 101 L C 0.951 177.806 176.870 -0.024 0.000 1.098 101 L CA -0.691 54.133 54.840 -0.025 0.000 0.800 101 L CB 0.642 42.667 42.059 -0.056 0.000 1.210 101 L HN 0.805 nan 8.230 nan 0.000 0.465 102 Q N 0.087 119.872 119.800 -0.025 0.000 2.337 102 Q HA 0.231 4.571 4.340 0.000 0.000 0.270 102 Q C 0.780 176.764 176.000 -0.027 0.000 1.002 102 Q CA 1.057 56.848 55.803 -0.021 0.000 0.888 102 Q CB 0.593 29.320 28.738 -0.017 0.000 1.222 102 Q HN 0.851 nan 8.270 nan 0.000 0.400 103 G N 2.069 110.857 108.800 -0.021 0.000 2.232 103 G HA2 -0.243 3.717 3.960 0.000 0.000 0.226 103 G HA3 -0.243 3.717 3.960 0.000 0.000 0.226 103 G C 0.641 175.531 174.900 -0.017 0.000 0.996 103 G CA 0.111 45.198 45.100 -0.022 0.000 0.626 103 G HN 1.596 nan 8.290 nan 0.000 0.509 104 G N -1.680 107.111 108.800 -0.016 0.000 2.253 104 G HA2 -0.009 3.951 3.960 0.000 0.000 0.209 104 G HA3 -0.009 3.951 3.960 0.000 0.000 0.209 104 G C 0.423 175.323 174.900 0.000 0.000 0.997 104 G CA 0.700 45.797 45.100 -0.005 0.000 0.640 104 G HN 1.647 nan 8.290 nan 0.000 0.496 105 T N 2.185 116.725 114.554 -0.023 0.000 2.940 105 T HA 0.429 4.779 4.350 0.000 0.000 0.309 105 T C 0.152 174.869 174.700 0.030 0.000 1.056 105 T CA 0.544 62.635 62.100 -0.015 0.000 1.137 105 T CB 1.200 69.974 68.868 -0.158 0.000 0.976 105 T HN 0.431 nan 8.240 nan 0.000 0.547 106 E N 1.554 121.826 120.200 0.120 0.000 2.179 106 E HA 0.590 4.940 4.350 0.000 0.000 0.275 106 E C -0.539 176.195 176.600 0.224 0.000 0.945 106 E CA -0.667 55.806 56.400 0.120 0.000 0.792 106 E CB 2.258 32.014 29.700 0.093 0.000 1.125 106 E HN 0.496 nan 8.360 nan 0.000 0.397 107 I N 1.064 121.732 120.570 0.164 0.000 2.509 107 I HA 0.334 4.504 4.170 0.000 0.000 0.293 107 I C -1.052 175.135 176.117 0.117 0.000 1.020 107 I CA -0.218 61.216 61.300 0.223 0.000 1.088 107 I CB 1.974 40.093 38.000 0.198 0.000 1.267 107 I HN 0.354 nan 8.210 nan 0.000 0.430 108 T N 5.219 119.825 114.554 0.086 0.000 2.807 108 T HA 0.411 4.761 4.350 0.000 0.000 0.279 108 T C -0.794 173.920 174.700 0.023 0.000 0.993 108 T CA -0.423 61.697 62.100 0.033 0.000 0.970 108 T CB 1.346 70.213 68.868 -0.002 0.000 0.950 108 T HN 0.576 nan 8.240 nan 0.000 0.441 109 S N 2.547 118.260 115.700 0.022 0.000 2.513 109 S HA 0.724 5.194 4.470 0.000 0.000 0.299 109 S C -0.805 173.800 174.600 0.009 0.000 1.087 109 S CA -0.824 57.390 58.200 0.023 0.000 1.012 109 S CB 1.059 64.281 63.200 0.037 0.000 1.044 109 S HN 0.609 nan 8.310 nan 0.000 0.485 110 M N 5.975 125.578 119.600 0.005 0.000 2.101 110 M HA 0.590 5.070 4.480 0.000 0.000 0.340 110 M C -0.882 175.428 176.300 0.018 0.000 1.057 110 M CA -0.610 54.691 55.300 0.002 0.000 0.984 110 M CB 0.697 33.291 32.600 -0.010 0.000 1.560 110 M HN 0.559 nan 8.290 nan 0.000 0.435 111 V N 1.476 121.399 119.914 0.015 0.000 3.164 111 V HA 0.875 4.995 4.120 0.000 0.000 0.313 111 V C -0.051 176.051 176.094 0.013 0.000 1.188 111 V CA -0.665 61.646 62.300 0.018 0.000 1.058 111 V CB 1.315 33.149 31.823 0.018 0.000 1.110 111 V HN 0.833 nan 8.190 nan 0.000 0.453 112 T N -2.016 112.545 114.554 0.013 0.000 2.868 112 T HA 0.521 4.871 4.350 0.000 0.000 0.292 112 T C 1.119 175.823 174.700 0.007 0.000 1.028 112 T CA 0.251 62.356 62.100 0.009 0.000 1.059 112 T CB 1.098 69.971 68.868 0.008 0.000 0.991 112 T HN 1.465 nan 8.240 nan 0.000 0.531 113 K N 0.340 120.742 120.400 0.005 0.000 2.209 113 K HA 0.070 4.390 4.320 0.000 0.000 0.204 113 K C 2.506 179.109 176.600 0.003 0.000 1.048 113 K CA 1.913 58.203 56.287 0.004 0.000 0.940 113 K CB -1.797 30.704 32.500 0.003 0.000 0.729 113 K HN 0.949 nan 8.250 nan 0.000 0.451 114 E N 0.491 120.693 120.200 0.003 0.000 2.110 114 E HA 0.146 4.496 4.350 0.000 0.000 0.193 114 E C 2.486 179.088 176.600 0.002 0.000 0.988 114 E CA 1.534 57.935 56.400 0.002 0.000 0.804 114 E CB -0.924 28.777 29.700 0.002 0.000 0.745 114 E HN 0.847 nan 8.360 nan 0.000 0.458 115 A N 0.349 123.171 122.820 0.004 0.000 1.933 115 A HA 0.027 4.347 4.320 0.000 0.000 0.218 115 A C 2.714 180.301 177.584 0.004 0.000 1.175 115 A CA 1.698 53.737 52.037 0.004 0.000 0.628 115 A CB -0.493 18.510 19.000 0.006 0.000 0.814 115 A HN 0.439 nan 8.150 nan 0.000 0.444 116 V N -0.206 119.711 119.914 0.005 0.000 2.343 116 V HA -0.242 3.878 4.120 0.000 0.000 0.247 116 V C 3.052 179.148 176.094 0.004 0.000 1.051 116 V CA 1.907 64.210 62.300 0.005 0.000 1.036 116 V CB -1.235 30.591 31.823 0.005 0.000 0.654 116 V HN 0.627 nan 8.190 nan 0.000 0.451 117 A N -0.064 122.758 122.820 0.003 0.000 1.851 117 A HA -0.271 4.050 4.320 0.000 0.000 0.216 117 A C 2.154 179.739 177.584 0.002 0.000 1.195 117 A CA 2.060 54.099 52.037 0.002 0.000 0.622 117 A CB -0.607 18.394 19.000 0.002 0.000 0.831 117 A HN 0.621 nan 8.150 nan 0.000 0.444 118 E N -0.182 120.019 120.200 0.001 0.000 2.118 118 E HA -0.140 4.210 4.350 0.000 0.000 0.195 118 E C 1.787 178.387 176.600 0.001 0.000 0.992 118 E CA 1.163 57.563 56.400 0.000 0.000 0.804 118 E CB -0.291 29.408 29.700 -0.002 0.000 0.741 118 E HN 0.614 nan 8.360 nan 0.000 0.458 119 L N -0.401 120.823 121.223 0.002 0.000 2.478 119 L HA 0.080 4.420 4.340 0.000 0.000 0.223 119 L C 1.323 178.196 176.870 0.004 0.000 1.140 119 L CA 0.403 55.245 54.840 0.003 0.000 0.842 119 L CB -0.283 41.778 42.059 0.004 0.000 0.953 119 L HN 0.303 nan 8.230 nan 0.000 0.452 120 G N 1.143 109.946 108.800 0.004 0.000 2.221 120 G HA2 -0.274 3.686 3.960 0.000 0.000 0.265 120 G HA3 -0.274 3.686 3.960 0.000 0.000 0.265 120 G C 0.175 175.077 174.900 0.005 0.000 1.041 120 G CA -0.164 44.939 45.100 0.004 0.000 0.807 120 G HN 0.240 nan 8.290 nan 0.000 0.502 121 L N -0.287 120.939 121.223 0.005 0.000 2.461 121 L HA 0.553 4.893 4.340 0.000 0.000 0.272 121 L C 0.858 177.732 176.870 0.005 0.000 1.197 121 L CA 0.555 55.398 54.840 0.006 0.000 0.836 121 L CB 0.846 42.909 42.059 0.007 0.000 1.105 121 L HN 0.560 nan 8.230 nan 0.000 0.477 122 K N 1.961 122.364 120.400 0.006 0.000 2.598 122 K HA 0.435 4.755 4.320 0.000 0.000 0.271 122 K C -3.080 173.523 176.600 0.005 0.000 0.947 122 K CA -1.752 54.538 56.287 0.005 0.000 0.854 122 K CB 1.536 34.039 32.500 0.004 0.000 1.401 122 K HN 0.061 nan 8.250 nan 0.000 0.415 123 P HA -0.016 nan 4.420 nan 0.000 0.261 123 P C 0.741 178.044 177.300 0.005 0.000 1.173 123 P CA 1.920 65.023 63.100 0.005 0.000 0.760 123 P CB 0.442 32.145 31.700 0.004 0.000 0.783 124 G N 1.730 110.533 108.800 0.005 0.000 2.268 124 G HA2 -0.212 3.748 3.960 0.000 0.000 0.240 124 G HA3 -0.212 3.748 3.960 0.000 0.000 0.240 124 G C 0.461 175.364 174.900 0.005 0.000 1.010 124 G CA 0.022 45.124 45.100 0.005 0.000 0.618 124 G HN 0.868 nan 8.290 nan 0.000 0.516 125 A N 0.593 123.417 122.820 0.006 0.000 2.498 125 A HA 0.623 4.943 4.320 0.000 0.000 0.239 125 A C 0.853 178.441 177.584 0.007 0.000 1.068 125 A CA 1.149 53.190 52.037 0.006 0.000 0.766 125 A CB 0.325 19.329 19.000 0.007 0.000 1.003 125 A HN 1.101 nan 8.150 nan 0.000 0.497 126 S N 0.419 116.123 115.700 0.007 0.000 2.545 126 S HA 0.620 5.090 4.470 0.000 0.000 0.275 126 S C 0.259 174.865 174.600 0.009 0.000 1.299 126 S CA 0.310 58.515 58.200 0.007 0.000 1.048 126 S CB 1.019 64.223 63.200 0.007 0.000 0.938 126 S HN 1.504 nan 8.310 nan 0.000 0.496 127 A N 2.343 125.169 122.820 0.010 0.000 2.610 127 A HA 0.764 5.084 4.320 0.000 0.000 0.291 127 A C -0.856 176.736 177.584 0.013 0.000 1.086 127 A CA -0.757 51.287 52.037 0.012 0.000 0.677 127 A CB 1.298 20.306 19.000 0.014 0.000 1.278 127 A HN 0.598 nan 8.150 nan 0.000 0.414 128 S N -0.071 115.638 115.700 0.015 0.000 2.501 128 S HA 0.744 5.214 4.470 0.000 0.000 0.301 128 S C -0.010 174.604 174.600 0.023 0.000 1.096 128 S CA 0.002 58.212 58.200 0.017 0.000 1.063 128 S CB 1.688 64.898 63.200 0.017 0.000 1.042 128 S HN 1.600 nan 8.310 nan 0.000 0.494 129 A N 2.319 125.155 122.820 0.027 0.000 2.290 129 A HA 0.678 4.998 4.320 0.000 0.000 0.310 129 A C -0.584 177.025 177.584 0.041 0.000 1.202 129 A CA -0.543 51.518 52.037 0.040 0.000 0.837 129 A CB 0.304 19.334 19.000 0.051 0.000 1.139 129 A HN 0.624 nan 8.150 nan 0.000 0.509 130 V N 4.303 124.244 119.914 0.046 0.000 2.384 130 V HA 0.447 4.567 4.120 0.000 0.000 0.287 130 V C -0.406 175.724 176.094 0.061 0.000 1.020 130 V CA -0.064 62.263 62.300 0.044 0.000 0.850 130 V CB 0.906 32.750 31.823 0.034 0.000 0.987 130 V HN 0.722 nan 8.190 nan 0.000 0.436 131 I N 4.640 125.248 120.570 0.063 0.000 2.478 131 I HA 0.410 4.580 4.170 0.000 0.000 0.287 131 I C 0.079 176.231 176.117 0.060 0.000 1.042 131 I CA -0.754 60.596 61.300 0.083 0.000 1.067 131 I CB 1.951 40.021 38.000 0.116 0.000 1.233 131 I HN 0.447 nan 8.210 nan 0.000 0.431 132 K N 3.415 123.840 120.400 0.042 0.000 2.436 132 K HA 0.220 4.540 4.320 0.000 0.000 0.275 132 K C 1.071 177.687 176.600 0.026 0.000 0.999 132 K CA 0.009 56.306 56.287 0.016 0.000 0.980 132 K CB 1.170 33.658 32.500 -0.019 0.000 0.919 132 K HN 0.796 nan 8.250 nan 0.000 0.484 133 A N 1.885 124.717 122.820 0.020 0.000 2.015 133 A HA -0.141 4.179 4.320 0.000 0.000 0.219 133 A C 1.969 179.563 177.584 0.016 0.000 1.163 133 A CA 1.819 53.872 52.037 0.028 0.000 0.646 133 A CB -0.446 18.567 19.000 0.021 0.000 0.806 133 A HN 0.781 nan 8.150 nan 0.000 0.448 134 S N -0.421 115.272 115.700 -0.013 0.000 2.555 134 S HA -0.058 4.412 4.470 0.000 0.000 0.230 134 S C 0.804 175.358 174.600 -0.077 0.000 0.978 134 S CA 1.016 59.191 58.200 -0.041 0.000 0.934 134 S CB -0.716 62.450 63.200 -0.057 0.000 0.766 134 S HN 0.698 nan 8.310 nan 0.000 0.533 135 N N 0.457 119.124 118.700 -0.055 0.000 2.238 135 N HA 0.262 5.002 4.740 0.000 0.000 0.222 135 N C -1.190 174.419 175.510 0.166 0.000 1.133 135 N CA -0.181 52.809 53.050 -0.099 0.000 0.854 135 N CB 1.107 39.504 38.487 -0.150 0.000 1.041 135 N HN 0.172 nan 8.380 nan 0.000 0.510 136 V N 1.947 121.940 119.914 0.131 0.000 2.370 136 V HA 0.362 4.483 4.120 0.000 0.000 0.283 136 V C 0.098 176.282 176.094 0.149 0.000 1.023 136 V CA -0.683 61.725 62.300 0.180 0.000 0.857 136 V CB 1.551 33.458 31.823 0.140 0.000 0.985 136 V HN 0.137 nan 8.190 nan 0.000 0.443 137 I N 5.565 126.242 120.570 0.178 0.000 2.440 137 I HA 0.393 4.563 4.170 0.000 0.000 0.294 137 I C -0.249 175.923 176.117 0.093 0.000 0.995 137 I CA -0.227 61.151 61.300 0.129 0.000 1.306 137 I CB 1.323 39.415 38.000 0.152 0.000 1.407 137 I HN 0.366 nan 8.210 nan 0.000 0.501 138 L N 4.705 125.970 121.223 0.070 0.000 2.331 138 L HA 0.749 5.089 4.340 0.000 0.000 0.275 138 L C 0.252 177.149 176.870 0.045 0.000 1.022 138 L CA -0.551 54.325 54.840 0.059 0.000 0.812 138 L CB 1.841 43.931 42.059 0.051 0.000 1.257 138 L HN 0.659 nan 8.230 nan 0.000 0.435 139 G N 0.803 109.628 108.800 0.040 0.000 2.571 139 G HA2 0.647 4.608 3.960 0.000 0.000 0.304 139 G HA3 0.647 4.608 3.960 0.000 0.000 0.304 139 G C -1.313 173.605 174.900 0.029 0.000 1.314 139 G CA -0.461 44.657 45.100 0.030 0.000 0.975 139 G HN 0.474 nan 8.290 nan 0.000 0.485 140 V N 0.123 120.051 119.914 0.023 0.000 2.656 140 V HA 0.824 4.944 4.120 0.000 0.000 0.307 140 V C -1.991 174.113 176.094 0.018 0.000 1.051 140 V CA -1.722 60.591 62.300 0.022 0.000 0.893 140 V CB 0.912 32.747 31.823 0.020 0.000 0.999 140 V HN 0.689 nan 8.190 nan 0.000 0.426 141 P HA 0.000 nan 4.420 nan 0.000 0.216 141 P CA 0.000 63.110 63.100 0.016 0.000 0.800 141 P CB 0.000 31.711 31.700 0.018 0.000 0.726