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 3brp_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTPITEAIAA ADNQGRFLSN TELQAVNGRY QRAAASLEAA RSLTSNAQRL DATA SEQUENCE INGAAQAVYS KFPYTSQMPG PQYASSAVGK AKCARDIGYY LRMVTYCLVV DATA SEQUENCE GGTGPMDEYL IAGLEEINRT FDLSPSWYVE ALNYVKSNHG LSGQAANEAN DATA SEQUENCE TYIDYAINA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.554 176.600 -0.077 0.000 0.988 2 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 2 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 3 T N -1.616 112.898 114.554 -0.067 0.000 2.865 3 T HA 0.580 4.929 4.350 -0.002 0.000 0.294 3 T C -2.311 172.353 174.700 -0.061 0.000 1.119 3 T CA -1.837 60.224 62.100 -0.064 0.000 1.007 3 T CB 2.343 71.171 68.868 -0.067 0.000 1.225 3 T HN 0.028 nan 8.240 nan 0.000 0.515 4 P HA 0.104 nan 4.420 nan 0.000 0.220 4 P C 1.441 178.690 177.300 -0.085 0.000 1.148 4 P CA 0.722 63.778 63.100 -0.074 0.000 0.803 4 P CB -0.073 31.572 31.700 -0.091 0.000 0.782 5 I N -0.665 119.850 120.570 -0.092 0.000 2.235 5 I HA -0.177 3.992 4.170 -0.002 0.000 0.241 5 I C 2.410 178.491 176.117 -0.059 0.000 1.085 5 I CA 2.012 63.261 61.300 -0.085 0.000 1.378 5 I CB -1.414 36.535 38.000 -0.084 0.000 1.076 5 I HN 0.066 nan 8.210 nan 0.000 0.415 6 T N -1.432 113.089 114.554 -0.055 0.000 2.788 6 T HA -0.172 4.177 4.350 -0.002 0.000 0.268 6 T C 1.614 176.287 174.700 -0.044 0.000 1.044 6 T CA 1.256 63.327 62.100 -0.049 0.000 1.139 6 T CB -0.464 68.373 68.868 -0.051 0.000 0.867 6 T HN 0.383 nan 8.240 nan 0.000 0.454 7 E N 1.482 121.655 120.200 -0.045 0.000 2.106 7 E HA -0.010 4.339 4.350 -0.002 0.000 0.192 7 E C 2.703 179.282 176.600 -0.035 0.000 0.984 7 E CA 1.007 57.384 56.400 -0.038 0.000 0.806 7 E CB -0.368 29.310 29.700 -0.036 0.000 0.750 7 E HN 0.711 nan 8.360 nan 0.000 0.458 8 A N 1.555 124.351 122.820 -0.040 0.000 1.877 8 A HA -0.184 4.135 4.320 -0.002 0.000 0.216 8 A C 2.212 179.779 177.584 -0.029 0.000 1.186 8 A CA 1.148 53.165 52.037 -0.034 0.000 0.620 8 A CB -0.680 18.295 19.000 -0.041 0.000 0.822 8 A HN 0.122 nan 8.150 nan 0.000 0.443 9 I N -0.129 120.420 120.570 -0.034 0.000 2.163 9 I HA -0.332 3.837 4.170 -0.002 0.000 0.243 9 I C 2.978 179.073 176.117 -0.037 0.000 1.085 9 I CA 1.257 62.535 61.300 -0.037 0.000 1.347 9 I CB -0.371 37.605 38.000 -0.041 0.000 1.044 9 I HN 0.368 nan 8.210 nan 0.000 0.408 10 A N 0.593 123.393 122.820 -0.035 0.000 1.933 10 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 10 A C 2.532 180.100 177.584 -0.026 0.000 1.175 10 A CA 1.858 53.876 52.037 -0.032 0.000 0.628 10 A CB -0.831 18.151 19.000 -0.029 0.000 0.814 10 A HN 0.449 nan 8.150 nan 0.000 0.444 11 A N -0.216 122.591 122.820 -0.022 0.000 1.902 11 A HA 0.189 4.508 4.320 -0.002 0.000 0.217 11 A C 2.489 180.065 177.584 -0.013 0.000 1.181 11 A CA 2.015 54.043 52.037 -0.016 0.000 0.623 11 A CB -0.932 18.061 19.000 -0.013 0.000 0.818 11 A HN 0.994 nan 8.150 nan 0.000 0.443 12 A N -0.220 122.590 122.820 -0.017 0.000 1.873 12 A HA -0.159 4.160 4.320 -0.002 0.000 0.215 12 A C 1.905 179.471 177.584 -0.031 0.000 1.186 12 A CA 2.051 54.078 52.037 -0.015 0.000 0.616 12 A CB -0.626 18.364 19.000 -0.017 0.000 0.823 12 A HN 0.470 nan 8.150 nan 0.000 0.442 13 D N -0.073 120.300 120.400 -0.044 0.000 2.144 13 D HA -0.122 4.517 4.640 -0.002 0.000 0.200 13 D C 1.523 177.801 176.300 -0.036 0.000 0.978 13 D CA 1.180 55.148 54.000 -0.053 0.000 0.833 13 D CB -0.246 40.520 40.800 -0.057 0.000 0.961 13 D HN 0.326 nan 8.370 nan 0.000 0.470 14 N N 0.200 118.884 118.700 -0.026 0.000 2.289 14 N HA -0.109 4.630 4.740 -0.002 0.000 0.184 14 N C 1.097 176.599 175.510 -0.013 0.000 1.016 14 N CA 0.666 53.705 53.050 -0.019 0.000 0.872 14 N CB -0.100 38.378 38.487 -0.015 0.000 0.973 14 N HN 0.473 nan 8.380 nan 0.000 0.433 15 Q N -0.627 119.166 119.800 -0.011 0.000 2.220 15 Q HA 0.219 4.558 4.340 -0.002 0.000 0.205 15 Q C 0.334 176.333 176.000 -0.002 0.000 0.865 15 Q CA -0.090 55.712 55.803 -0.003 0.000 0.960 15 Q CB 0.535 29.276 28.738 0.005 0.000 1.097 15 Q HN 0.326 nan 8.270 nan 0.000 0.493 16 G N 2.827 111.617 108.800 -0.016 0.000 2.283 16 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.280 16 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.280 16 G C 0.039 174.933 174.900 -0.011 0.000 1.029 16 G CA 0.963 46.049 45.100 -0.023 0.000 0.840 16 G HN 0.436 nan 8.290 nan 0.000 0.505 17 R N -1.804 118.694 120.500 -0.005 0.000 2.892 17 R HA 0.808 5.147 4.340 -0.002 0.000 0.265 17 R C -0.101 176.218 176.300 0.031 0.000 1.025 17 R CA -1.278 54.859 56.100 0.062 0.000 0.982 17 R CB 1.081 31.433 30.300 0.086 0.000 1.185 17 R HN -0.016 nan 8.270 nan 0.000 0.484 18 F N 0.828 120.776 119.950 -0.003 0.000 2.490 18 F HA 0.166 4.693 4.527 -0.001 0.000 0.336 18 F C 0.857 176.655 175.800 -0.003 0.000 1.178 18 F CA -0.486 57.512 58.000 -0.003 0.000 1.301 18 F CB 0.514 39.514 39.000 -0.001 0.000 1.175 18 F HN 0.194 nan 8.300 nan 0.000 0.593 19 L N 2.359 123.676 121.223 0.157 0.000 2.540 19 L HA 0.033 4.372 4.340 -0.002 0.000 0.276 19 L C 0.488 177.420 176.870 0.103 0.000 1.212 19 L CA -0.008 54.889 54.840 0.094 0.000 0.893 19 L CB -0.070 42.032 42.059 0.072 0.000 1.138 19 L HN 0.712 nan 8.230 nan 0.000 0.491 20 S N 1.424 117.162 115.700 0.064 0.000 2.768 20 S HA 0.212 4.681 4.470 -0.002 0.000 0.300 20 S C 0.772 175.391 174.600 0.032 0.000 1.122 20 S CA -0.774 57.455 58.200 0.049 0.000 0.995 20 S CB 1.205 64.428 63.200 0.039 0.000 1.195 20 S HN 0.679 nan 8.310 nan 0.000 0.547 21 N N 0.160 118.874 118.700 0.024 0.000 2.289 21 N HA -0.138 4.601 4.740 -0.002 0.000 0.184 21 N C 1.193 176.711 175.510 0.013 0.000 1.016 21 N CA 1.632 54.693 53.050 0.018 0.000 0.872 21 N CB -0.383 38.112 38.487 0.014 0.000 0.973 21 N HN 0.742 nan 8.380 nan 0.000 0.433 22 T N 0.483 115.044 114.554 0.012 0.000 2.720 22 T HA -0.133 4.216 4.350 -0.002 0.000 0.268 22 T C 1.456 176.157 174.700 0.001 0.000 1.037 22 T CA 1.345 63.449 62.100 0.006 0.000 1.144 22 T CB -0.236 68.636 68.868 0.007 0.000 0.864 22 T HN 0.314 nan 8.240 nan 0.000 0.444 23 E N 0.536 120.738 120.200 0.004 0.000 2.122 23 E HA 0.123 4.472 4.350 -0.002 0.000 0.190 23 E C 2.014 178.608 176.600 -0.011 0.000 0.977 23 E CA 0.190 56.586 56.400 -0.006 0.000 0.820 23 E CB -0.397 29.302 29.700 -0.001 0.000 0.770 23 E HN 0.170 nan 8.360 nan 0.000 0.462 24 L N 1.088 122.314 121.223 0.004 0.000 2.042 24 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 24 L C 2.129 178.999 176.870 -0.000 0.000 1.076 24 L CA 1.778 56.623 54.840 0.009 0.000 0.749 24 L CB -0.586 41.490 42.059 0.028 0.000 0.893 24 L HN 0.173 nan 8.230 nan 0.000 0.432 25 Q N -1.429 118.372 119.800 0.001 0.000 2.124 25 Q HA -0.170 4.169 4.340 -0.002 0.000 0.202 25 Q C 2.336 178.324 176.000 -0.020 0.000 0.977 25 Q CA 1.389 57.191 55.803 -0.001 0.000 0.850 25 Q CB -0.297 28.443 28.738 0.002 0.000 0.901 25 Q HN 0.584 nan 8.270 nan 0.000 0.429 26 A N 0.337 123.138 122.820 -0.031 0.000 1.940 26 A HA -0.159 4.160 4.320 -0.002 0.000 0.219 26 A C 2.272 179.799 177.584 -0.095 0.000 1.176 26 A CA 1.484 53.491 52.037 -0.050 0.000 0.631 26 A CB -0.582 18.391 19.000 -0.045 0.000 0.814 26 A HN 0.225 nan 8.150 nan 0.000 0.446 27 V N 0.478 120.321 119.914 -0.119 0.000 2.488 27 V HA -0.198 3.920 4.120 -0.002 0.000 0.246 27 V C 2.344 178.247 176.094 -0.318 0.000 1.046 27 V CA 1.984 64.130 62.300 -0.256 0.000 1.053 27 V CB -1.102 30.582 31.823 -0.232 0.000 0.679 27 V HN 0.780 nan 8.190 nan 0.000 0.458 28 N N 1.392 120.033 118.700 -0.099 0.000 2.061 28 N HA -0.170 4.569 4.740 -0.002 0.000 0.193 28 N C 1.857 177.369 175.510 0.003 0.000 1.030 28 N CA 2.041 55.109 53.050 0.030 0.000 0.856 28 N CB -0.569 37.954 38.487 0.060 0.000 1.023 28 N HN 0.381 nan 8.380 nan 0.000 0.424 29 G N 0.550 109.328 108.800 -0.036 0.000 2.418 29 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.217 29 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.217 29 G C 1.599 176.477 174.900 -0.037 0.000 1.158 29 G CA 0.574 45.660 45.100 -0.023 0.000 0.771 29 G HN 0.280 nan 8.290 nan 0.000 0.545 30 R N -0.351 120.081 120.500 -0.113 0.000 2.091 30 R HA -0.144 4.195 4.340 -0.002 0.000 0.238 30 R C 2.212 178.477 176.300 -0.058 0.000 1.136 30 R CA 1.487 57.506 56.100 -0.135 0.000 0.959 30 R CB -0.632 29.512 30.300 -0.260 0.000 0.856 30 R HN 0.425 nan 8.270 nan 0.000 0.437 31 Y N 1.102 121.407 120.300 0.007 0.000 2.200 31 Y HA -0.108 4.442 4.550 -0.001 0.000 0.290 31 Y C 2.657 178.562 175.900 0.008 0.000 1.137 31 Y CA 0.865 58.969 58.100 0.007 0.000 1.163 31 Y CB -0.612 37.851 38.460 0.005 0.000 0.988 31 Y HN 0.074 nan 8.280 nan 0.000 0.518 32 Q N 0.053 119.946 119.800 0.155 0.000 2.135 32 Q HA -0.150 4.189 4.340 -0.002 0.000 0.204 32 Q C 1.872 177.910 176.000 0.063 0.000 0.981 32 Q CA 1.131 56.987 55.803 0.089 0.000 0.856 32 Q CB -0.244 28.530 28.738 0.059 0.000 0.902 32 Q HN 0.362 nan 8.270 nan 0.000 0.425 33 R N -0.084 120.449 120.500 0.055 0.000 2.310 33 R HA 0.216 4.555 4.340 -0.002 0.000 0.202 33 R C 1.765 178.100 176.300 0.058 0.000 0.933 33 R CA 0.547 56.673 56.100 0.043 0.000 1.054 33 R CB -0.294 30.023 30.300 0.028 0.000 0.985 33 R HN 0.192 nan 8.270 nan 0.000 0.489 34 A N 1.283 124.151 122.820 0.079 0.000 1.902 34 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 34 A C 2.345 179.964 177.584 0.059 0.000 1.181 34 A CA 1.704 53.790 52.037 0.082 0.000 0.623 34 A CB -0.439 18.633 19.000 0.119 0.000 0.818 34 A HN 0.290 nan 8.150 nan 0.000 0.443 35 A N 0.120 122.969 122.820 0.049 0.000 1.859 35 A HA 0.007 4.326 4.320 -0.002 0.000 0.217 35 A C 2.573 180.175 177.584 0.030 0.000 1.198 35 A CA 2.802 54.860 52.037 0.034 0.000 0.629 35 A CB -1.319 17.698 19.000 0.028 0.000 0.830 35 A HN 1.230 nan 8.150 nan 0.000 0.446 36 A N -0.895 121.942 122.820 0.029 0.000 1.908 36 A HA -0.106 4.213 4.320 -0.002 0.000 0.218 36 A C 2.455 180.057 177.584 0.031 0.000 1.181 36 A CA 2.316 54.367 52.037 0.023 0.000 0.627 36 A CB -0.908 18.103 19.000 0.018 0.000 0.818 36 A HN 0.502 nan 8.150 nan 0.000 0.445 37 S N -0.387 115.342 115.700 0.049 0.000 2.368 37 S HA -0.017 4.452 4.470 -0.002 0.000 0.224 37 S C 1.793 176.424 174.600 0.051 0.000 1.029 37 S CA 1.305 59.547 58.200 0.070 0.000 0.988 37 S CB -0.358 62.896 63.200 0.090 0.000 0.838 37 S HN 0.499 nan 8.310 nan 0.000 0.462 38 L N 1.201 122.450 121.223 0.043 0.000 2.109 38 L HA -0.037 4.302 4.340 -0.002 0.000 0.207 38 L C 2.673 179.558 176.870 0.025 0.000 1.086 38 L CA 1.044 55.905 54.840 0.036 0.000 0.760 38 L CB -0.416 41.665 42.059 0.036 0.000 0.910 38 L HN 0.378 nan 8.230 nan 0.000 0.437 39 E N 0.665 120.877 120.200 0.020 0.000 2.058 39 E HA -0.283 4.066 4.350 -0.002 0.000 0.194 39 E C 2.181 178.782 176.600 0.002 0.000 0.997 39 E CA 1.473 57.880 56.400 0.011 0.000 0.801 39 E CB 0.014 29.718 29.700 0.008 0.000 0.746 39 E HN 0.458 nan 8.360 nan 0.000 0.450 40 A N 1.250 124.068 122.820 -0.003 0.000 1.873 40 A HA -0.074 4.245 4.320 -0.002 0.000 0.215 40 A C 2.443 180.023 177.584 -0.007 0.000 1.186 40 A CA 1.920 53.941 52.037 -0.027 0.000 0.616 40 A CB -0.910 18.071 19.000 -0.032 0.000 0.823 40 A HN 0.436 nan 8.150 nan 0.000 0.442 41 A N -0.142 122.687 122.820 0.015 0.000 1.883 41 A HA -0.207 4.112 4.320 -0.002 0.000 0.217 41 A C 2.260 179.858 177.584 0.023 0.000 1.186 41 A CA 1.704 53.754 52.037 0.023 0.000 0.624 41 A CB -0.525 18.496 19.000 0.035 0.000 0.822 41 A HN 0.559 nan 8.150 nan 0.000 0.444 42 R N -0.833 119.681 120.500 0.022 0.000 2.073 42 R HA -0.114 4.225 4.340 -0.002 0.000 0.234 42 R C 2.703 179.015 176.300 0.021 0.000 1.134 42 R CA 1.578 57.692 56.100 0.023 0.000 0.952 42 R CB -0.490 29.822 30.300 0.021 0.000 0.850 42 R HN 0.569 nan 8.270 nan 0.000 0.433 43 S N 0.816 116.525 115.700 0.015 0.000 2.355 43 S HA -0.058 4.411 4.470 -0.002 0.000 0.222 43 S C 2.005 176.621 174.600 0.028 0.000 1.031 43 S CA 0.907 59.118 58.200 0.019 0.000 0.993 43 S CB -0.146 63.060 63.200 0.010 0.000 0.859 43 S HN 0.208 nan 8.310 nan 0.000 0.453 44 L N 0.773 122.009 121.223 0.021 0.000 2.079 44 L HA -0.110 4.229 4.340 -0.002 0.000 0.210 44 L C 2.758 179.651 176.870 0.038 0.000 1.081 44 L CA 1.620 56.483 54.840 0.038 0.000 0.752 44 L CB -1.021 41.056 42.059 0.029 0.000 0.896 44 L HN 0.371 nan 8.230 nan 0.000 0.433 45 T N -1.216 113.356 114.554 0.029 0.000 2.737 45 T HA -0.132 4.217 4.350 -0.002 0.000 0.265 45 T C 2.120 176.838 174.700 0.031 0.000 1.038 45 T CA 1.557 63.674 62.100 0.028 0.000 1.144 45 T CB -0.075 68.811 68.868 0.029 0.000 0.866 45 T HN 0.273 nan 8.240 nan 0.000 0.434 46 S N 1.933 117.652 115.700 0.031 0.000 2.382 46 S HA -0.072 4.396 4.470 -0.002 0.000 0.228 46 S C 1.588 176.209 174.600 0.034 0.000 1.027 46 S CA 1.038 59.256 58.200 0.030 0.000 0.991 46 S CB -0.381 62.836 63.200 0.027 0.000 0.823 46 S HN 0.582 nan 8.310 nan 0.000 0.469 47 N N 0.755 119.479 118.700 0.041 0.000 2.268 47 N HA 0.360 5.099 4.740 -0.002 0.000 0.204 47 N C 1.383 176.927 175.510 0.056 0.000 1.124 47 N CA 0.285 53.365 53.050 0.049 0.000 0.838 47 N CB 0.123 38.645 38.487 0.059 0.000 0.994 47 N HN 0.334 nan 8.380 nan 0.000 0.489 48 A N 1.159 124.007 122.820 0.047 0.000 1.865 48 A HA -0.280 4.039 4.320 -0.002 0.000 0.217 48 A C 2.117 179.728 177.584 0.045 0.000 1.191 48 A CA 1.395 53.460 52.037 0.048 0.000 0.623 48 A CB -0.599 18.422 19.000 0.035 0.000 0.826 48 A HN 0.362 nan 8.150 nan 0.000 0.444 49 Q N -0.797 119.024 119.800 0.035 0.000 2.077 49 Q HA -0.255 4.084 4.340 -0.002 0.000 0.206 49 Q C 2.375 178.393 176.000 0.030 0.000 0.989 49 Q CA 2.108 57.926 55.803 0.027 0.000 0.853 49 Q CB -0.154 28.596 28.738 0.021 0.000 0.907 49 Q HN 0.673 nan 8.270 nan 0.000 0.418 50 R N -0.248 120.279 120.500 0.044 0.000 2.075 50 R HA -0.095 4.244 4.340 -0.002 0.000 0.232 50 R C 2.259 178.616 176.300 0.096 0.000 1.126 50 R CA 1.135 57.270 56.100 0.059 0.000 0.963 50 R CB -0.115 30.223 30.300 0.063 0.000 0.858 50 R HN 0.320 nan 8.270 nan 0.000 0.435 51 L N 0.119 121.411 121.223 0.115 0.000 2.109 51 L HA -0.118 4.221 4.340 -0.002 0.000 0.207 51 L C 2.311 179.253 176.870 0.120 0.000 1.086 51 L CA 0.978 55.932 54.840 0.190 0.000 0.760 51 L CB -0.230 41.927 42.059 0.163 0.000 0.910 51 L HN 0.233 nan 8.230 nan 0.000 0.437 52 I N -0.075 120.525 120.570 0.051 0.000 2.163 52 I HA -0.264 3.905 4.170 -0.002 0.000 0.240 52 I C 2.185 178.253 176.117 -0.081 0.000 1.081 52 I CA 1.137 62.435 61.300 -0.002 0.000 1.353 52 I CB -0.343 37.660 38.000 0.005 0.000 1.054 52 I HN 0.309 nan 8.210 nan 0.000 0.407 53 N N 1.021 119.682 118.700 -0.065 0.000 2.188 53 N HA -0.095 4.644 4.740 -0.002 0.000 0.184 53 N C 1.905 177.299 175.510 -0.194 0.000 1.018 53 N CA 1.471 54.459 53.050 -0.105 0.000 0.858 53 N CB -0.690 37.766 38.487 -0.052 0.000 0.989 53 N HN 0.420 nan 8.380 nan 0.000 0.426 54 G N 0.827 109.518 108.800 -0.182 0.000 2.440 54 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.218 54 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.218 54 G C 1.671 175.916 174.900 -1.091 0.000 1.154 54 G CA 1.203 46.071 45.100 -0.387 0.000 0.767 54 G HN 0.439 nan 8.290 nan 0.000 0.552 55 A N 1.167 123.421 122.820 -0.943 0.000 1.898 55 A HA 0.291 4.609 4.320 -0.002 0.000 0.216 55 A C 2.841 180.048 177.584 -0.629 0.000 1.181 55 A CA 2.241 53.751 52.037 -0.878 0.000 0.620 55 A CB -0.853 18.003 19.000 -0.240 0.000 0.819 55 A HN 0.814 nan 8.150 nan 0.000 0.442 56 A N -0.856 121.651 122.820 -0.522 0.000 1.883 56 A HA -0.221 4.098 4.320 -0.002 0.000 0.217 56 A C 2.129 179.091 177.584 -1.037 0.000 1.186 56 A CA 1.752 53.381 52.037 -0.680 0.000 0.624 56 A CB -0.523 18.212 19.000 -0.442 0.000 0.822 56 A HN 0.534 nan 8.150 nan 0.000 0.444 57 Q N -0.594 118.811 119.800 -0.658 0.000 2.124 57 Q HA -0.110 4.228 4.340 -0.002 0.000 0.202 57 Q C 2.435 178.202 176.000 -0.389 0.000 0.977 57 Q CA 1.526 57.064 55.803 -0.442 0.000 0.850 57 Q CB -0.739 27.868 28.738 -0.218 0.000 0.901 57 Q HN 0.671 nan 8.270 nan 0.000 0.429 58 A N 0.615 123.162 122.820 -0.455 0.000 1.940 58 A HA -0.129 4.189 4.320 -0.002 0.000 0.219 58 A C 2.462 179.909 177.584 -0.229 0.000 1.176 58 A CA 1.542 53.404 52.037 -0.293 0.000 0.631 58 A CB -0.631 18.197 19.000 -0.286 0.000 0.814 58 A HN 0.203 nan 8.150 nan 0.000 0.446 59 V N -1.034 118.686 119.914 -0.324 0.000 2.270 59 V HA -0.265 3.854 4.120 -0.002 0.000 0.245 59 V C 2.426 178.483 176.094 -0.062 0.000 1.043 59 V CA 1.944 64.153 62.300 -0.151 0.000 1.014 59 V CB -1.207 30.450 31.823 -0.276 0.000 0.645 59 V HN 0.645 nan 8.190 nan 0.000 0.447 60 Y N 1.121 121.328 120.300 -0.156 0.000 2.207 60 Y HA -0.180 4.369 4.550 -0.002 0.000 0.287 60 Y C 2.838 178.651 175.900 -0.145 0.000 1.156 60 Y CA 1.147 59.138 58.100 -0.183 0.000 1.182 60 Y CB -1.479 36.872 38.460 -0.182 0.000 0.979 60 Y HN 0.218 nan 8.280 nan 0.000 0.521 61 S N -0.411 115.292 115.700 0.005 0.000 2.406 61 S HA -0.137 4.332 4.470 -0.002 0.000 0.228 61 S C 1.979 176.514 174.600 -0.108 0.000 1.020 61 S CA 1.082 59.256 58.200 -0.043 0.000 0.965 61 S CB -0.119 63.050 63.200 -0.051 0.000 0.798 61 S HN 0.429 nan 8.310 nan 0.000 0.488 62 K N 0.298 120.583 120.400 -0.191 0.000 2.167 62 K HA 0.026 4.345 4.320 -0.002 0.000 0.203 62 K C -0.615 175.631 176.600 -0.590 0.000 1.052 62 K CA 0.864 56.886 56.287 -0.441 0.000 0.956 62 K CB 0.092 32.215 32.500 -0.630 0.000 0.735 62 K HN 0.310 nan 8.250 nan 0.000 0.451 63 F N 0.353 120.249 119.950 -0.090 0.000 2.531 63 F HA 0.326 4.852 4.527 -0.002 0.000 0.333 63 F C -2.171 173.407 175.800 -0.371 0.000 1.292 63 F CA -2.363 55.506 58.000 -0.217 0.000 1.184 63 F CB 1.600 40.356 39.000 -0.405 0.000 1.426 63 F HN -0.055 nan 8.300 nan 0.000 0.559 64 P HA -0.238 nan 4.420 nan 0.000 0.218 64 P C 1.666 178.917 177.300 -0.081 0.000 1.148 64 P CA 1.503 64.574 63.100 -0.049 0.000 0.822 64 P CB -0.219 31.485 31.700 0.006 0.000 0.784 65 Y N -0.269 120.031 120.300 -0.001 0.000 2.298 65 Y HA -0.239 4.310 4.550 -0.002 0.000 0.287 65 Y C 1.987 177.764 175.900 -0.205 0.000 1.164 65 Y CA 1.654 59.703 58.100 -0.084 0.000 1.229 65 Y CB -2.587 35.852 38.460 -0.036 0.000 0.977 65 Y HN -0.010 nan 8.280 nan 0.000 0.538 66 T N -3.497 110.676 114.554 -0.635 0.000 2.977 66 T HA -0.108 4.241 4.350 -0.002 0.000 0.271 66 T C 1.744 176.223 174.700 -0.368 0.000 1.105 66 T CA 1.196 62.990 62.100 -0.509 0.000 1.116 66 T CB -0.631 67.770 68.868 -0.779 0.000 0.878 66 T HN 0.399 nan 8.240 nan 0.000 0.509 67 S N 0.913 116.409 115.700 -0.340 0.000 2.501 67 S HA 0.142 4.611 4.470 -0.002 0.000 0.220 67 S C 1.878 176.348 174.600 -0.217 0.000 0.997 67 S CA 0.238 58.243 58.200 -0.325 0.000 0.919 67 S CB 0.001 63.035 63.200 -0.277 0.000 0.778 67 S HN 0.668 nan 8.310 nan 0.000 0.523 68 Q N -0.503 119.184 119.800 -0.187 0.000 2.404 68 Q HA 0.350 4.689 4.340 -0.002 0.000 0.262 68 Q C -0.010 175.892 176.000 -0.164 0.000 0.846 68 Q CA -0.003 55.717 55.803 -0.139 0.000 0.978 68 Q CB 0.284 28.968 28.738 -0.090 0.000 1.156 68 Q HN 0.372 nan 8.270 nan 0.000 0.548 69 M N 3.802 123.225 119.600 -0.295 0.000 2.239 69 M HA 0.126 4.604 4.480 -0.002 0.000 0.348 69 M C -2.203 173.958 176.300 -0.232 0.000 1.239 69 M CA -1.357 53.707 55.300 -0.393 0.000 1.114 69 M CB 0.300 32.413 32.600 -0.812 0.000 1.641 69 M HN -0.102 nan 8.290 nan 0.000 0.453 70 P HA 0.386 nan 4.420 nan 0.000 0.276 70 P C -0.331 177.125 177.300 0.259 0.000 1.230 70 P CA 0.066 63.218 63.100 0.085 0.000 0.776 70 P CB 1.014 32.747 31.700 0.055 0.000 0.888 71 G N 3.866 112.833 108.800 0.279 0.000 2.307 71 G HA2 0.086 4.044 3.960 -0.002 0.000 0.348 71 G HA3 0.086 4.044 3.960 -0.002 0.000 0.348 71 G C -2.716 172.310 174.900 0.209 0.000 1.603 71 G CA -0.792 44.477 45.100 0.281 0.000 0.961 71 G HN 0.211 nan 8.290 nan 0.000 0.686 72 P HA -0.055 nan 4.420 nan 0.000 0.233 72 P C 1.527 178.861 177.300 0.057 0.000 1.167 72 P CA 0.999 64.153 63.100 0.089 0.000 0.770 72 P CB 0.285 32.043 31.700 0.097 0.000 0.837 73 Q N -1.077 118.699 119.800 -0.040 0.000 2.472 73 Q HA -0.063 4.276 4.340 -0.002 0.000 0.208 73 Q C -0.248 175.653 176.000 -0.165 0.000 0.958 73 Q CA 0.653 56.400 55.803 -0.094 0.000 0.932 73 Q CB -0.570 28.054 28.738 -0.190 0.000 1.007 73 Q HN 0.245 nan 8.270 nan 0.000 0.508 74 Y N -0.082 120.265 120.300 0.077 0.000 2.496 74 Y HA 0.550 5.099 4.550 -0.001 0.000 0.331 74 Y C 0.686 176.496 175.900 -0.150 0.000 1.140 74 Y CA -0.996 57.054 58.100 -0.083 0.000 1.166 74 Y CB 1.495 39.929 38.460 -0.043 0.000 1.249 74 Y HN 0.012 nan 8.280 nan 0.000 0.479 75 A N 0.407 123.169 122.820 -0.096 0.000 2.648 75 A HA 0.161 4.480 4.320 -0.002 0.000 0.269 75 A C 0.862 178.289 177.584 -0.262 0.000 1.392 75 A CA 0.396 52.299 52.037 -0.223 0.000 1.019 75 A CB -1.267 17.498 19.000 -0.392 0.000 1.009 75 A HN 0.653 nan 8.150 nan 0.000 0.565 76 S N -0.490 115.140 115.700 -0.117 0.000 2.597 76 S HA 0.251 4.720 4.470 -0.002 0.000 0.224 76 S C 0.583 175.133 174.600 -0.084 0.000 0.955 76 S CA 0.240 58.368 58.200 -0.120 0.000 0.933 76 S CB -0.537 62.617 63.200 -0.077 0.000 0.788 76 S HN 0.845 nan 8.310 nan 0.000 0.488 77 S N -0.584 115.071 115.700 -0.076 0.000 2.627 77 S HA 0.835 5.304 4.470 -0.002 0.000 0.283 77 S C 0.965 175.522 174.600 -0.070 0.000 1.127 77 S CA -0.428 57.738 58.200 -0.056 0.000 0.863 77 S CB 1.257 64.445 63.200 -0.020 0.000 1.121 77 S HN 0.273 nan 8.310 nan 0.000 0.479 78 A N 1.165 123.952 122.820 -0.054 0.000 1.948 78 A HA -0.007 4.312 4.320 -0.002 0.000 0.220 78 A C 2.001 179.563 177.584 -0.036 0.000 1.177 78 A CA 2.033 54.041 52.037 -0.047 0.000 0.636 78 A CB -1.331 17.649 19.000 -0.033 0.000 0.815 78 A HN 0.887 nan 8.150 nan 0.000 0.449 79 V N -0.185 119.714 119.914 -0.025 0.000 2.261 79 V HA -0.199 3.920 4.120 -0.002 0.000 0.246 79 V C 2.853 178.936 176.094 -0.020 0.000 1.047 79 V CA 2.067 64.358 62.300 -0.016 0.000 1.015 79 V CB -1.503 30.317 31.823 -0.003 0.000 0.642 79 V HN 0.622 nan 8.190 nan 0.000 0.446 80 G N -0.095 108.691 108.800 -0.023 0.000 2.446 80 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.217 80 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.217 80 G C 1.631 176.507 174.900 -0.040 0.000 1.168 80 G CA 0.830 45.914 45.100 -0.027 0.000 0.771 80 G HN 0.423 nan 8.290 nan 0.000 0.551 81 K N 0.810 121.170 120.400 -0.067 0.000 2.057 81 K HA -0.019 4.300 4.320 -0.002 0.000 0.207 81 K C 2.907 179.513 176.600 0.011 0.000 1.049 81 K CA 1.157 57.425 56.287 -0.031 0.000 0.931 81 K CB -0.452 32.003 32.500 -0.074 0.000 0.714 81 K HN 0.297 nan 8.250 nan 0.000 0.440 82 A N 2.117 124.928 122.820 -0.015 0.000 1.930 82 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 82 A C 2.049 179.611 177.584 -0.037 0.000 1.175 82 A CA 1.272 53.296 52.037 -0.022 0.000 0.627 82 A CB -0.179 18.807 19.000 -0.024 0.000 0.815 82 A HN 0.138 nan 8.150 nan 0.000 0.443 83 K N -0.566 119.815 120.400 -0.031 0.000 2.057 83 K HA -0.160 4.159 4.320 -0.002 0.000 0.207 83 K C 2.167 178.752 176.600 -0.024 0.000 1.049 83 K CA 1.360 57.624 56.287 -0.038 0.000 0.931 83 K CB -0.995 31.496 32.500 -0.015 0.000 0.714 83 K HN 0.578 nan 8.250 nan 0.000 0.440 84 C N 1.010 120.314 119.300 0.007 0.000 2.453 84 C HA 0.003 4.462 4.460 -0.002 0.000 0.277 84 C C 2.907 177.886 174.990 -0.019 0.000 1.262 84 C CA 1.123 60.151 59.018 0.017 0.000 1.718 84 C CB -0.898 26.871 27.740 0.047 0.000 2.031 84 C HN 0.534 nan 8.230 nan 0.000 0.480 85 A N 0.601 123.404 122.820 -0.028 0.000 1.933 85 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 85 A C 2.392 179.921 177.584 -0.093 0.000 1.175 85 A CA 1.769 53.771 52.037 -0.058 0.000 0.628 85 A CB -0.822 18.154 19.000 -0.040 0.000 0.814 85 A HN 0.747 nan 8.150 nan 0.000 0.444 86 R N -0.194 120.218 120.500 -0.147 0.000 2.080 86 R HA -0.210 4.129 4.340 -0.002 0.000 0.236 86 R C 1.461 177.447 176.300 -0.523 0.000 1.137 86 R CA 2.164 58.064 56.100 -0.334 0.000 0.943 86 R CB -0.536 29.547 30.300 -0.362 0.000 0.846 86 R HN 0.428 nan 8.270 nan 0.000 0.431 87 D N 0.532 120.766 120.400 -0.277 0.000 2.104 87 D HA -0.159 4.480 4.640 -0.002 0.000 0.194 87 D C 1.976 178.422 176.300 0.243 0.000 0.994 87 D CA 1.544 55.533 54.000 -0.019 0.000 0.830 87 D CB -0.249 40.760 40.800 0.349 0.000 0.959 87 D HN 0.337 nan 8.370 nan 0.000 0.452 88 I N 0.677 121.366 120.570 0.199 0.000 2.286 88 I HA -0.169 4.000 4.170 -0.002 0.000 0.248 88 I C 2.480 178.708 176.117 0.186 0.000 1.115 88 I CA 1.270 62.701 61.300 0.218 0.000 1.392 88 I CB -0.462 37.564 38.000 0.044 0.000 1.065 88 I HN 0.031 nan 8.210 nan 0.000 0.418 89 G N 0.121 108.960 108.800 0.064 0.000 2.422 89 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.218 89 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.218 89 G C 1.466 176.476 174.900 0.183 0.000 1.146 89 G CA 0.545 45.689 45.100 0.073 0.000 0.769 89 G HN 0.229 nan 8.290 nan 0.000 0.547 90 Y N -0.130 120.210 120.300 0.067 0.000 2.181 90 Y HA -0.040 4.509 4.550 -0.001 0.000 0.288 90 Y C 2.582 178.466 175.900 -0.027 0.000 1.146 90 Y CA 0.161 58.251 58.100 -0.015 0.000 1.164 90 Y CB -1.155 37.273 38.460 -0.053 0.000 0.982 90 Y HN 0.283 nan 8.280 nan 0.000 0.515 91 Y N -0.898 119.520 120.300 0.198 0.000 2.145 91 Y HA -0.234 4.315 4.550 -0.002 0.000 0.286 91 Y C 2.493 178.439 175.900 0.077 0.000 1.145 91 Y CA 1.366 59.545 58.100 0.132 0.000 1.148 91 Y CB -0.797 37.756 38.460 0.156 0.000 0.981 91 Y HN 0.068 nan 8.280 nan 0.000 0.507 92 L N 0.431 121.794 121.223 0.232 0.000 2.046 92 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 92 L C 2.475 179.342 176.870 -0.005 0.000 1.077 92 L CA 1.736 56.648 54.840 0.121 0.000 0.747 92 L CB -0.595 41.529 42.059 0.108 0.000 0.896 92 L HN 0.083 nan 8.230 nan 0.000 0.432 93 R N -1.430 119.029 120.500 -0.069 0.000 2.096 93 R HA -0.156 4.183 4.340 -0.002 0.000 0.235 93 R C 2.108 178.055 176.300 -0.589 0.000 1.127 93 R CA 1.608 57.508 56.100 -0.334 0.000 0.968 93 R CB -0.100 30.014 30.300 -0.310 0.000 0.861 93 R HN 0.292 nan 8.270 nan 0.000 0.440 94 M N -0.061 119.360 119.600 -0.297 0.000 2.117 94 M HA -0.121 4.358 4.480 -0.002 0.000 0.262 94 M C 2.260 178.502 176.300 -0.097 0.000 1.065 94 M CA 1.193 56.399 55.300 -0.157 0.000 1.114 94 M CB -0.688 31.898 32.600 -0.024 0.000 1.361 94 M HN 0.064 nan 8.290 nan 0.000 0.408 95 V N 0.785 120.676 119.914 -0.039 0.000 2.287 95 V HA -0.293 3.826 4.120 -0.002 0.000 0.248 95 V C 2.705 178.746 176.094 -0.089 0.000 1.053 95 V CA 2.420 64.710 62.300 -0.018 0.000 1.027 95 V CB -1.689 30.193 31.823 0.098 0.000 0.646 95 V HN 0.633 nan 8.190 nan 0.000 0.447 96 T N -2.196 112.300 114.554 -0.097 0.000 2.788 96 T HA -0.246 4.103 4.350 -0.002 0.000 0.268 96 T C 1.877 176.588 174.700 0.018 0.000 1.044 96 T CA 1.707 63.775 62.100 -0.054 0.000 1.139 96 T CB -0.549 68.287 68.868 -0.053 0.000 0.867 96 T HN 0.388 nan 8.240 nan 0.000 0.454 97 Y N 1.248 121.509 120.300 -0.065 0.000 2.181 97 Y HA 0.021 4.569 4.550 -0.002 0.000 0.288 97 Y C 3.259 179.053 175.900 -0.177 0.000 1.146 97 Y CA -0.651 57.404 58.100 -0.075 0.000 1.164 97 Y CB -1.482 36.966 38.460 -0.020 0.000 0.982 97 Y HN 0.350 nan 8.280 nan 0.000 0.515 98 C N -0.082 119.131 119.300 -0.146 0.000 2.398 98 C HA -0.209 4.250 4.460 -0.002 0.000 0.276 98 C C 2.911 177.588 174.990 -0.522 0.000 1.222 98 C CA 0.875 59.577 59.018 -0.527 0.000 1.746 98 C CB -1.519 25.556 27.740 -1.109 0.000 2.039 98 C HN 0.483 nan 8.230 nan 0.000 0.470 99 L N 0.239 121.238 121.223 -0.373 0.000 2.012 99 L HA -0.169 4.170 4.340 -0.002 0.000 0.210 99 L C 2.604 179.465 176.870 -0.015 0.000 1.073 99 L CA 1.371 56.162 54.840 -0.083 0.000 0.748 99 L CB -0.801 41.267 42.059 0.015 0.000 0.891 99 L HN 0.188 nan 8.230 nan 0.000 0.431 100 V N -0.171 119.740 119.914 -0.004 0.000 2.469 100 V HA -0.210 3.909 4.120 -0.002 0.000 0.251 100 V C 2.147 178.244 176.094 0.006 0.000 1.064 100 V CA 1.831 64.145 62.300 0.024 0.000 1.066 100 V CB -0.146 31.713 31.823 0.059 0.000 0.667 100 V HN 0.520 nan 8.190 nan 0.000 0.461 101 V N -2.370 117.527 119.914 -0.030 0.000 3.621 101 V HA 0.564 4.683 4.120 -0.002 0.000 0.285 101 V C 1.417 177.493 176.094 -0.030 0.000 1.346 101 V CA 0.653 62.931 62.300 -0.037 0.000 1.104 101 V CB -0.307 31.477 31.823 -0.065 0.000 0.913 101 V HN 0.693 nan 8.190 nan 0.000 0.432 102 G N -0.670 108.126 108.800 -0.007 0.000 2.176 102 G HA2 0.155 4.114 3.960 -0.002 0.000 0.252 102 G HA3 0.155 4.114 3.960 -0.002 0.000 0.252 102 G C 0.495 175.437 174.900 0.070 0.000 1.024 102 G CA 0.237 45.366 45.100 0.049 0.000 0.755 102 G HN 1.853 nan 8.290 nan 0.000 0.507 103 G N -2.605 106.209 108.800 0.024 0.000 2.559 103 G HA2 0.701 4.660 3.960 -0.002 0.000 0.291 103 G HA3 0.701 4.660 3.960 -0.002 0.000 0.291 103 G C 0.577 175.415 174.900 -0.104 0.000 1.424 103 G CA 0.789 45.900 45.100 0.019 0.000 0.786 103 G HN 1.205 nan 8.290 nan 0.000 0.485 104 T N -2.101 112.387 114.554 -0.109 0.000 3.088 104 T HA 0.179 4.528 4.350 -0.002 0.000 0.259 104 T C 2.409 177.027 174.700 -0.136 0.000 1.122 104 T CA 1.643 63.609 62.100 -0.222 0.000 1.095 104 T CB -0.043 68.502 68.868 -0.540 0.000 0.930 104 T HN 1.242 nan 8.240 nan 0.000 0.508 105 G N 3.104 111.828 108.800 -0.126 0.000 2.649 105 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.220 105 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.220 105 G C -0.555 174.214 174.900 -0.219 0.000 1.189 105 G CA 1.215 46.228 45.100 -0.144 0.000 0.777 105 G HN 0.473 nan 8.290 nan 0.000 0.602 106 P HA -0.075 nan 4.420 nan 0.000 0.216 106 P C 2.101 179.306 177.300 -0.159 0.000 1.153 106 P CA 1.266 64.201 63.100 -0.274 0.000 0.848 106 P CB -0.151 31.562 31.700 0.022 0.000 0.787 107 M N -0.682 118.896 119.600 -0.038 0.000 2.132 107 M HA -0.163 4.316 4.480 -0.002 0.000 0.263 107 M C 1.260 177.576 176.300 0.026 0.000 1.065 107 M CA 1.883 57.206 55.300 0.038 0.000 1.122 107 M CB -0.482 32.196 32.600 0.128 0.000 1.365 107 M HN -0.190 nan 8.290 nan 0.000 0.411 108 D N 0.397 120.812 120.400 0.025 0.000 2.104 108 D HA -0.187 4.452 4.640 -0.002 0.000 0.194 108 D C 1.972 178.242 176.300 -0.050 0.000 0.994 108 D CA 1.429 55.448 54.000 0.032 0.000 0.830 108 D CB -0.320 40.498 40.800 0.029 0.000 0.959 108 D HN 0.483 nan 8.370 nan 0.000 0.452 109 E N -0.383 119.712 120.200 -0.174 0.000 2.051 109 E HA -0.094 4.255 4.350 -0.002 0.000 0.189 109 E C 2.087 178.640 176.600 -0.079 0.000 0.979 109 E CA 0.649 56.922 56.400 -0.212 0.000 0.803 109 E CB -0.228 29.207 29.700 -0.442 0.000 0.761 109 E HN 0.418 nan 8.360 nan 0.000 0.451 110 Y N -0.156 120.122 120.300 -0.038 0.000 2.490 110 Y HA 0.155 4.704 4.550 -0.001 0.000 0.285 110 Y C 2.054 177.888 175.900 -0.109 0.000 1.117 110 Y CA 0.210 58.267 58.100 -0.072 0.000 1.262 110 Y CB -0.015 38.409 38.460 -0.061 0.000 1.043 110 Y HN -0.017 nan 8.280 nan 0.000 0.553 111 L N -2.085 119.156 121.223 0.031 0.000 2.664 111 L HA 0.219 4.557 4.340 -0.002 0.000 0.198 111 L C 1.655 178.484 176.870 -0.069 0.000 1.057 111 L CA 0.440 55.232 54.840 -0.079 0.000 0.871 111 L CB -0.143 41.802 42.059 -0.189 0.000 1.364 111 L HN -0.121 nan 8.230 nan 0.000 0.483 112 I N 1.336 121.890 120.570 -0.027 0.000 2.353 112 I HA -0.037 4.131 4.170 -0.002 0.000 0.248 112 I C 1.265 177.374 176.117 -0.014 0.000 1.119 112 I CA 0.546 61.836 61.300 -0.017 0.000 1.417 112 I CB -0.234 37.772 38.000 0.010 0.000 1.078 112 I HN 0.239 nan 8.210 nan 0.000 0.421 113 A N 1.147 123.962 122.820 -0.007 0.000 2.515 113 A HA 0.375 4.694 4.320 -0.002 0.000 0.263 113 A C 1.324 178.907 177.584 -0.003 0.000 1.096 113 A CA 0.702 52.736 52.037 -0.004 0.000 0.769 113 A CB -0.724 18.274 19.000 -0.003 0.000 1.040 113 A HN 0.739 nan 8.150 nan 0.000 0.505 114 G N 1.464 110.263 108.800 -0.002 0.000 2.176 114 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.253 114 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.253 114 G C 0.783 175.686 174.900 0.005 0.000 0.979 114 G CA 0.609 45.712 45.100 0.006 0.000 0.641 114 G HN 1.391 nan 8.290 nan 0.000 0.530 115 L N 1.130 122.347 121.223 -0.010 0.000 1.989 115 L HA 0.065 4.404 4.340 -0.002 0.000 0.211 115 L C 2.597 179.462 176.870 -0.007 0.000 1.071 115 L CA 3.127 57.956 54.840 -0.019 0.000 0.749 115 L CB -0.657 41.385 42.059 -0.028 0.000 0.890 115 L HN 0.522 nan 8.230 nan 0.000 0.431 116 E N -0.576 119.619 120.200 -0.008 0.000 2.085 116 E HA -0.274 4.074 4.350 -0.002 0.000 0.194 116 E C 1.940 178.541 176.600 0.001 0.000 0.994 116 E CA 1.624 58.019 56.400 -0.008 0.000 0.801 116 E CB -0.218 29.474 29.700 -0.013 0.000 0.743 116 E HN 0.624 nan 8.360 nan 0.000 0.453 117 E N 0.736 120.942 120.200 0.009 0.000 2.077 117 E HA -0.170 4.179 4.350 -0.002 0.000 0.193 117 E C 1.969 178.598 176.600 0.049 0.000 0.989 117 E CA 0.801 57.210 56.400 0.016 0.000 0.800 117 E CB -0.119 29.591 29.700 0.017 0.000 0.746 117 E HN 0.130 nan 8.360 nan 0.000 0.452 118 I N 1.436 122.055 120.570 0.082 0.000 2.142 118 I HA -0.263 3.906 4.170 -0.002 0.000 0.240 118 I C 1.712 177.945 176.117 0.193 0.000 1.078 118 I CA 1.249 62.660 61.300 0.184 0.000 1.343 118 I CB -0.512 37.570 38.000 0.137 0.000 1.046 118 I HN 0.076 nan 8.210 nan 0.000 0.405 119 N N 0.314 119.066 118.700 0.086 0.000 2.104 119 N HA -0.242 4.497 4.740 -0.002 0.000 0.190 119 N C 1.991 177.525 175.510 0.039 0.000 1.024 119 N CA 1.368 54.454 53.050 0.060 0.000 0.853 119 N CB -0.456 38.028 38.487 -0.005 0.000 1.008 119 N HN 0.341 nan 8.380 nan 0.000 0.424 120 R N 0.640 121.148 120.500 0.014 0.000 2.062 120 R HA 0.013 4.352 4.340 -0.002 0.000 0.231 120 R C 1.981 178.259 176.300 -0.037 0.000 1.136 120 R CA 1.947 58.035 56.100 -0.020 0.000 0.948 120 R CB -1.048 29.237 30.300 -0.024 0.000 0.845 120 R HN 0.027 nan 8.270 nan 0.000 0.430 121 T N 0.230 114.753 114.554 -0.052 0.000 2.635 121 T HA -0.140 4.209 4.350 -0.002 0.000 0.267 121 T C 1.104 175.625 174.700 -0.298 0.000 1.040 121 T CA 1.895 63.877 62.100 -0.197 0.000 1.156 121 T CB -0.320 68.387 68.868 -0.268 0.000 0.863 121 T HN 0.211 nan 8.240 nan 0.000 0.430 122 F N 0.820 120.768 119.950 -0.004 0.000 2.773 122 F HA 0.246 4.771 4.527 -0.002 0.000 0.304 122 F C 0.900 176.693 175.800 -0.012 0.000 1.129 122 F CA -0.357 57.646 58.000 0.006 0.000 1.378 122 F CB -0.447 38.573 39.000 0.033 0.000 1.095 122 F HN 0.090 nan 8.300 nan 0.000 0.565 123 D N 1.234 121.672 120.400 0.063 0.000 2.689 123 D HA -0.203 4.436 4.640 -0.002 0.000 0.237 123 D C -0.644 175.626 176.300 -0.050 0.000 1.148 123 D CA 0.342 54.333 54.000 -0.014 0.000 0.656 123 D CB -0.923 39.858 40.800 -0.032 0.000 1.050 123 D HN 0.171 nan 8.370 nan 0.000 0.426 124 L N 0.307 121.511 121.223 -0.032 0.000 2.307 124 L HA 0.428 4.766 4.340 -0.002 0.000 0.282 124 L C 0.748 177.336 176.870 -0.471 0.000 1.051 124 L CA -0.764 54.006 54.840 -0.117 0.000 0.804 124 L CB 1.803 44.008 42.059 0.243 0.000 1.197 124 L HN 0.046 nan 8.230 nan 0.000 0.431 125 S N 3.042 117.948 115.700 -1.323 0.000 2.475 125 S HA 0.313 4.782 4.470 -0.002 0.000 0.281 125 S C -1.607 172.650 174.600 -0.572 0.000 1.198 125 S CA -1.443 56.112 58.200 -1.074 0.000 1.063 125 S CB 1.240 63.499 63.200 -1.569 0.000 0.972 125 S HN 0.361 nan 8.310 nan 0.000 0.486 126 P HA -0.097 nan 4.420 nan 0.000 0.217 126 P C 1.382 178.671 177.300 -0.018 0.000 1.151 126 P CA 1.126 64.214 63.100 -0.020 0.000 0.849 126 P CB 0.097 31.775 31.700 -0.036 0.000 0.787 127 S N -2.019 113.583 115.700 -0.165 0.000 2.399 127 S HA -0.158 4.311 4.470 -0.002 0.000 0.231 127 S C 1.497 176.104 174.600 0.011 0.000 1.022 127 S CA 0.917 59.095 58.200 -0.037 0.000 0.983 127 S CB -0.854 62.343 63.200 -0.005 0.000 0.803 127 S HN 0.226 nan 8.310 nan 0.000 0.480 128 W N 0.840 121.913 121.300 -0.377 0.000 2.358 128 W HA -0.049 4.611 4.660 -0.001 0.000 0.303 128 W C 1.917 178.212 176.519 -0.373 0.000 1.208 128 W CA 0.325 57.372 57.345 -0.497 0.000 1.274 128 W CB -1.612 27.454 29.460 -0.657 0.000 1.138 128 W HN 0.431 nan 8.180 nan 0.000 0.515 129 Y N -0.267 120.075 120.300 0.071 0.000 2.286 129 Y HA -0.114 4.436 4.550 -0.001 0.000 0.293 129 Y C 2.523 178.344 175.900 -0.132 0.000 1.124 129 Y CA 1.008 59.026 58.100 -0.137 0.000 1.178 129 Y CB -1.302 36.987 38.460 -0.285 0.000 1.010 129 Y HN -0.336 nan 8.280 nan 0.000 0.536 130 V N 0.287 120.265 119.914 0.105 0.000 2.332 130 V HA -0.311 3.808 4.120 -0.002 0.000 0.248 130 V C 2.360 178.518 176.094 0.106 0.000 1.055 130 V CA 2.307 64.660 62.300 0.089 0.000 1.038 130 V CB -0.523 31.361 31.823 0.103 0.000 0.651 130 V HN 0.328 nan 8.190 nan 0.000 0.450 131 E N 0.692 120.992 120.200 0.167 0.000 2.077 131 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 131 E C 2.110 178.770 176.600 0.101 0.000 0.989 131 E CA 1.635 58.136 56.400 0.168 0.000 0.800 131 E CB -0.499 29.379 29.700 0.297 0.000 0.746 131 E HN 0.508 nan 8.360 nan 0.000 0.452 132 A N 0.607 123.448 122.820 0.035 0.000 1.883 132 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 132 A C 2.334 179.962 177.584 0.073 0.000 1.186 132 A CA 1.653 53.689 52.037 -0.002 0.000 0.624 132 A CB -0.903 18.044 19.000 -0.090 0.000 0.822 132 A HN 0.353 nan 8.150 nan 0.000 0.444 133 L N -0.241 121.003 121.223 0.035 0.000 2.042 133 L HA -0.234 4.105 4.340 -0.002 0.000 0.210 133 L C 2.399 179.325 176.870 0.094 0.000 1.076 133 L CA 1.395 56.275 54.840 0.067 0.000 0.749 133 L CB -0.648 41.434 42.059 0.040 0.000 0.893 133 L HN 0.397 nan 8.230 nan 0.000 0.432 134 N N -0.765 117.987 118.700 0.087 0.000 2.166 134 N HA -0.241 4.498 4.740 -0.002 0.000 0.186 134 N C 1.795 177.335 175.510 0.051 0.000 1.019 134 N CA 1.316 54.405 53.050 0.065 0.000 0.856 134 N CB -0.291 38.233 38.487 0.062 0.000 0.993 134 N HN 0.367 nan 8.380 nan 0.000 0.426 135 Y N 1.779 122.065 120.300 -0.023 0.000 2.181 135 Y HA -0.182 4.367 4.550 -0.002 0.000 0.288 135 Y C 2.255 178.129 175.900 -0.043 0.000 1.146 135 Y CA 1.229 59.304 58.100 -0.042 0.000 1.164 135 Y CB -0.270 38.160 38.460 -0.051 0.000 0.982 135 Y HN -0.211 nan 8.280 nan 0.000 0.515 136 V N 0.775 120.773 119.914 0.140 0.000 2.343 136 V HA -0.318 3.801 4.120 -0.002 0.000 0.247 136 V C 2.376 178.436 176.094 -0.058 0.000 1.051 136 V CA 2.346 64.701 62.300 0.091 0.000 1.036 136 V CB -0.712 31.221 31.823 0.183 0.000 0.654 136 V HN 0.343 nan 8.190 nan 0.000 0.451 137 K N 0.047 120.420 120.400 -0.046 0.000 2.057 137 K HA -0.157 4.162 4.320 -0.002 0.000 0.207 137 K C 2.220 178.542 176.600 -0.462 0.000 1.049 137 K CA 1.792 57.991 56.287 -0.146 0.000 0.931 137 K CB -0.214 32.283 32.500 -0.006 0.000 0.714 137 K HN 0.400 nan 8.250 nan 0.000 0.440 138 S N 0.540 116.036 115.700 -0.341 0.000 2.489 138 S HA 0.050 4.519 4.470 -0.002 0.000 0.228 138 S C 0.959 175.301 174.600 -0.430 0.000 0.995 138 S CA 0.642 58.637 58.200 -0.341 0.000 0.934 138 S CB -0.024 63.015 63.200 -0.269 0.000 0.771 138 S HN 0.387 nan 8.310 nan 0.000 0.522 139 N N 0.143 118.529 118.700 -0.524 0.000 2.166 139 N HA 0.038 4.777 4.740 -0.002 0.000 0.213 139 N C 0.896 176.264 175.510 -0.236 0.000 1.222 139 N CA 0.264 53.049 53.050 -0.443 0.000 0.900 139 N CB 0.220 38.261 38.487 -0.742 0.000 1.055 139 N HN 0.580 nan 8.380 nan 0.000 0.515 140 H N 0.498 119.515 119.070 -0.089 0.000 2.456 140 H HA 0.098 4.653 4.556 -0.002 0.000 0.296 140 H C 1.540 176.853 175.328 -0.025 0.000 1.079 140 H CA 1.507 57.537 56.048 -0.030 0.000 1.322 140 H CB -0.688 29.075 29.762 0.001 0.000 1.388 140 H HN 0.156 nan 8.280 nan 0.000 0.538 141 G N -0.032 108.846 108.800 0.131 0.000 2.168 141 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.263 141 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.263 141 G C 0.136 175.143 174.900 0.179 0.000 0.977 141 G CA 0.368 45.535 45.100 0.111 0.000 0.659 141 G HN 0.499 nan 8.290 nan 0.000 0.533 142 L N 0.868 122.307 121.223 0.359 0.000 2.453 142 L HA 0.604 4.942 4.340 -0.002 0.000 0.261 142 L C 1.083 178.023 176.870 0.117 0.000 1.179 142 L CA 0.287 55.204 54.840 0.128 0.000 0.813 142 L CB 1.195 43.193 42.059 -0.102 0.000 1.110 142 L HN 0.467 nan 8.230 nan 0.000 0.466 143 S N -0.520 115.212 115.700 0.053 0.000 2.732 143 S HA 0.879 5.348 4.470 -0.002 0.000 0.293 143 S C -0.003 174.612 174.600 0.024 0.000 1.159 143 S CA -0.319 57.908 58.200 0.045 0.000 0.847 143 S CB 1.438 64.658 63.200 0.033 0.000 1.169 143 S HN 1.179 nan 8.310 nan 0.000 0.501 144 G N 1.015 109.828 108.800 0.021 0.000 2.578 144 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.275 144 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.275 144 G C 0.399 175.304 174.900 0.008 0.000 1.271 144 G CA 0.583 45.690 45.100 0.013 0.000 0.941 144 G HN 0.724 nan 8.290 nan 0.000 0.564 145 Q N -0.328 119.475 119.800 0.004 0.000 2.297 145 Q HA 0.096 4.435 4.340 -0.002 0.000 0.204 145 Q C 3.051 179.048 176.000 -0.005 0.000 0.962 145 Q CA 1.991 57.794 55.803 -0.000 0.000 0.879 145 Q CB -0.609 28.130 28.738 0.002 0.000 0.947 145 Q HN 0.953 nan 8.270 nan 0.000 0.462 146 A N 1.105 123.920 122.820 -0.007 0.000 1.933 146 A HA -0.087 4.232 4.320 -0.002 0.000 0.218 146 A C 2.322 179.870 177.584 -0.059 0.000 1.175 146 A CA 1.733 53.756 52.037 -0.023 0.000 0.628 146 A CB -0.533 18.453 19.000 -0.023 0.000 0.814 146 A HN 0.353 nan 8.150 nan 0.000 0.444 147 A N 0.147 122.940 122.820 -0.046 0.000 1.902 147 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 147 A C 2.032 179.609 177.584 -0.011 0.000 1.181 147 A CA 1.956 53.967 52.037 -0.044 0.000 0.623 147 A CB -0.686 18.361 19.000 0.078 0.000 0.818 147 A HN 0.540 nan 8.150 nan 0.000 0.443 148 N N -0.004 118.693 118.700 -0.005 0.000 2.036 148 N HA -0.174 4.565 4.740 -0.002 0.000 0.195 148 N C 1.702 177.186 175.510 -0.045 0.000 1.037 148 N CA 1.765 54.806 53.050 -0.015 0.000 0.855 148 N CB -0.284 38.192 38.487 -0.018 0.000 1.033 148 N HN 0.454 nan 8.380 nan 0.000 0.423 149 E N 0.466 120.641 120.200 -0.041 0.000 2.038 149 E HA -0.132 4.217 4.350 -0.002 0.000 0.195 149 E C 1.911 178.513 176.600 0.003 0.000 1.000 149 E CA 1.208 57.583 56.400 -0.042 0.000 0.803 149 E CB -0.598 29.122 29.700 0.032 0.000 0.750 149 E HN 0.441 nan 8.360 nan 0.000 0.448 150 A N 2.005 124.834 122.820 0.015 0.000 1.883 150 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 150 A C 1.934 179.574 177.584 0.092 0.000 1.186 150 A CA 1.821 53.884 52.037 0.045 0.000 0.624 150 A CB -0.581 18.310 19.000 -0.181 0.000 0.822 150 A HN 0.169 nan 8.150 nan 0.000 0.444 151 N N -0.318 118.420 118.700 0.063 0.000 2.244 151 N HA -0.090 4.649 4.740 -0.002 0.000 0.183 151 N C 1.689 177.227 175.510 0.047 0.000 1.016 151 N CA 1.714 54.824 53.050 0.101 0.000 0.866 151 N CB -0.892 37.661 38.487 0.110 0.000 0.980 151 N HN 0.500 nan 8.380 nan 0.000 0.430 152 T N 0.569 115.086 114.554 -0.061 0.000 2.684 152 T HA -0.136 4.213 4.350 -0.002 0.000 0.267 152 T C 1.515 176.136 174.700 -0.132 0.000 1.036 152 T CA 1.261 63.258 62.100 -0.172 0.000 1.148 152 T CB -0.358 68.285 68.868 -0.374 0.000 0.863 152 T HN 0.249 nan 8.240 nan 0.000 0.436 153 Y N 0.721 121.068 120.300 0.078 0.000 2.220 153 Y HA 0.136 4.684 4.550 -0.002 0.000 0.291 153 Y C 2.214 178.231 175.900 0.196 0.000 1.129 153 Y CA -0.136 58.032 58.100 0.114 0.000 1.161 153 Y CB -0.728 37.766 38.460 0.057 0.000 0.997 153 Y HN 0.184 nan 8.280 nan 0.000 0.522 154 I N 0.088 120.838 120.570 0.299 0.000 2.118 154 I HA -0.345 3.824 4.170 -0.002 0.000 0.241 154 I C 1.852 178.095 176.117 0.211 0.000 1.070 154 I CA 1.737 63.183 61.300 0.244 0.000 1.327 154 I CB -0.350 37.770 38.000 0.201 0.000 1.034 154 I HN 0.157 nan 8.210 nan 0.000 0.405 155 D N -0.303 120.200 120.400 0.172 0.000 2.178 155 D HA -0.217 4.422 4.640 -0.002 0.000 0.201 155 D C 1.897 178.298 176.300 0.167 0.000 0.980 155 D CA 1.131 55.213 54.000 0.136 0.000 0.842 155 D CB -0.334 40.522 40.800 0.094 0.000 0.948 155 D HN 0.365 nan 8.370 nan 0.000 0.472 156 Y N 1.722 122.075 120.300 0.088 0.000 2.128 156 Y HA -0.244 4.305 4.550 -0.003 0.000 0.284 156 Y C 2.312 178.287 175.900 0.124 0.000 1.154 156 Y CA 1.906 60.067 58.100 0.101 0.000 1.149 156 Y CB -0.412 38.133 38.460 0.142 0.000 0.976 156 Y HN -0.039 nan 8.280 nan 0.000 0.505 157 A N 0.294 123.270 122.820 0.260 0.000 1.902 157 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 157 A C 2.314 179.967 177.584 0.115 0.000 1.181 157 A CA 1.987 54.147 52.037 0.204 0.000 0.623 157 A CB -1.186 18.032 19.000 0.363 0.000 0.818 157 A HN 0.583 nan 8.150 nan 0.000 0.443 158 I N -0.186 120.446 120.570 0.105 0.000 2.163 158 I HA -0.329 3.840 4.170 -0.002 0.000 0.243 158 I C 2.330 178.461 176.117 0.024 0.000 1.085 158 I CA 1.825 63.164 61.300 0.066 0.000 1.347 158 I CB -0.593 37.449 38.000 0.070 0.000 1.044 158 I HN 0.461 nan 8.210 nan 0.000 0.408 159 N N 0.483 119.179 118.700 -0.007 0.000 2.120 159 N HA -0.074 4.665 4.740 -0.002 0.000 0.188 159 N C 1.050 176.508 175.510 -0.087 0.000 1.024 159 N CA 0.673 53.694 53.050 -0.049 0.000 0.852 159 N CB -0.069 38.371 38.487 -0.078 0.000 1.003 159 N HN 0.319 nan 8.380 nan 0.000 0.424 160 A N 0.000 122.736 122.820 -0.140 0.000 2.254 160 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 160 A CA 0.000 51.962 52.037 -0.125 0.000 0.836 160 A CB 0.000 18.913 19.000 -0.144 0.000 0.831 160 A HN 0.000 nan 8.150 nan 0.000 0.486