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 1a3n_1_B DATA FIRST_RESID 2 DATA SEQUENCE HLTPEEKSAV TALWGKVNVD EVGGEALGRL LVVYPWTQRF FESFGDLSTP DATA SEQUENCE DAVMGNPKVK AHGKKVLGAF SDGLAHLDNL KGTFATLSEL HCDKLHVDPE DATA SEQUENCE NFRLLGNVLV CVLAHHFGKE FTPPVQAAYQ KVVAGVANAL AHKYH 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.303 175.328 -0.042 0.000 0.993 2 H CA 0.000 56.026 56.048 -0.037 0.000 1.023 2 H CB 0.000 29.744 29.762 -0.030 0.000 1.292 3 L N 4.201 125.195 121.223 -0.380 0.000 2.426 3 L HA 0.159 4.545 4.340 0.077 0.000 0.271 3 L C 1.524 178.027 176.870 -0.613 0.000 1.169 3 L CA 0.550 55.159 54.840 -0.386 0.000 0.836 3 L CB 1.167 43.076 42.059 -0.249 0.000 1.112 3 L HN 0.779 nan 8.230 nan 0.000 0.465 4 T N 0.193 114.503 114.554 -0.407 0.000 2.770 4 T HA 0.365 4.761 4.350 0.077 0.000 0.281 4 T C -1.938 172.653 174.700 -0.181 0.000 0.981 4 T CA -1.439 60.486 62.100 -0.292 0.000 0.955 4 T CB 0.820 69.602 68.868 -0.144 0.000 1.060 4 T HN 0.434 nan 8.240 nan 0.000 0.531 5 P HA 0.086 nan 4.420 nan 0.000 0.220 5 P C 1.129 178.388 177.300 -0.068 0.000 1.152 5 P CA 0.727 63.783 63.100 -0.074 0.000 0.812 5 P CB 0.026 31.702 31.700 -0.041 0.000 0.792 6 E N 0.340 120.503 120.200 -0.063 0.000 2.077 6 E HA -0.172 4.224 4.350 0.077 0.000 0.193 6 E C 1.960 178.519 176.600 -0.069 0.000 0.989 6 E CA 1.214 57.583 56.400 -0.053 0.000 0.800 6 E CB -0.875 28.799 29.700 -0.044 0.000 0.746 6 E HN 0.405 nan 8.360 nan 0.000 0.452 7 E N 0.530 120.672 120.200 -0.096 0.000 2.031 7 E HA -0.184 4.212 4.350 0.077 0.000 0.193 7 E C 2.027 178.545 176.600 -0.137 0.000 0.994 7 E CA 1.108 57.436 56.400 -0.119 0.000 0.800 7 E CB -0.070 29.540 29.700 -0.150 0.000 0.752 7 E HN 0.041 nan 8.360 nan 0.000 0.447 8 K N 0.457 120.773 120.400 -0.141 0.000 2.063 8 K HA -0.113 4.253 4.320 0.077 0.000 0.208 8 K C 2.269 178.810 176.600 -0.098 0.000 1.048 8 K CA 1.536 57.740 56.287 -0.137 0.000 0.928 8 K CB -0.041 32.385 32.500 -0.122 0.000 0.713 8 K HN -0.072 nan 8.250 nan 0.000 0.442 9 S N 0.237 115.896 115.700 -0.068 0.000 2.382 9 S HA -0.145 4.371 4.470 0.077 0.000 0.228 9 S C 2.033 176.622 174.600 -0.017 0.000 1.027 9 S CA 1.130 59.308 58.200 -0.037 0.000 0.991 9 S CB -0.295 62.889 63.200 -0.026 0.000 0.823 9 S HN 0.465 nan 8.310 nan 0.000 0.469 10 A N 1.180 123.985 122.820 -0.025 0.000 1.902 10 A HA -0.039 4.327 4.320 0.077 0.000 0.217 10 A C 2.339 179.960 177.584 0.062 0.000 1.181 10 A CA 1.445 53.489 52.037 0.011 0.000 0.623 10 A CB -0.859 18.137 19.000 -0.006 0.000 0.818 10 A HN 0.342 nan 8.150 nan 0.000 0.443 11 V N -0.462 119.422 119.914 -0.050 0.000 2.307 11 V HA -0.215 3.951 4.120 0.077 0.000 0.245 11 V C 2.754 178.904 176.094 0.093 0.000 1.045 11 V CA 2.483 64.701 62.300 -0.137 0.000 1.024 11 V CB -1.215 30.349 31.823 -0.432 0.000 0.651 11 V HN 0.593 nan 8.190 nan 0.000 0.449 12 T N 0.334 114.907 114.554 0.031 0.000 2.746 12 T HA -0.157 4.239 4.350 0.077 0.000 0.267 12 T C 2.028 176.820 174.700 0.154 0.000 1.039 12 T CA 1.614 63.770 62.100 0.094 0.000 1.142 12 T CB -0.400 68.480 68.868 0.020 0.000 0.866 12 T HN 0.564 nan 8.240 nan 0.000 0.444 13 A N 1.100 123.983 122.820 0.106 0.000 1.873 13 A HA 0.020 4.386 4.320 0.077 0.000 0.215 13 A C 2.229 179.867 177.584 0.090 0.000 1.186 13 A CA 1.224 53.311 52.037 0.082 0.000 0.616 13 A CB -0.767 18.261 19.000 0.047 0.000 0.823 13 A HN 0.411 nan 8.150 nan 0.000 0.442 14 L N -1.420 119.882 121.223 0.131 0.000 2.093 14 L HA -0.068 4.318 4.340 0.077 0.000 0.208 14 L C 2.206 179.134 176.870 0.096 0.000 1.085 14 L CA 1.549 56.400 54.840 0.018 0.000 0.755 14 L CB -0.525 41.578 42.059 0.074 0.000 0.904 14 L HN 0.670 nan 8.230 nan 0.000 0.435 15 W N 0.248 121.617 121.300 0.115 0.000 2.465 15 W HA -0.095 4.600 4.660 0.058 0.000 0.268 15 W C 1.867 178.444 176.519 0.095 0.000 1.242 15 W CA 1.022 58.455 57.345 0.147 0.000 1.248 15 W CB -0.197 29.378 29.460 0.192 0.000 1.118 15 W HN 0.404 nan 8.180 nan 0.000 0.587 16 G N 0.549 109.452 108.800 0.172 0.000 2.498 16 G HA2 -0.258 3.749 3.960 0.077 0.000 0.219 16 G HA3 -0.258 3.749 3.960 0.077 0.000 0.219 16 G C 1.446 176.357 174.900 0.017 0.000 1.119 16 G CA 0.553 45.701 45.100 0.080 0.000 0.766 16 G HN 0.254 nan 8.290 nan 0.000 0.552 17 K N -0.311 120.095 120.400 0.010 0.000 2.367 17 K HA 0.213 4.579 4.320 0.077 0.000 0.194 17 K C 0.052 176.727 176.600 0.124 0.000 1.027 17 K CA -0.240 56.100 56.287 0.089 0.000 1.075 17 K CB 1.070 33.677 32.500 0.179 0.000 0.845 17 K HN 0.108 nan 8.250 nan 0.000 0.529 18 V N 3.272 123.126 119.914 -0.099 0.000 2.455 18 V HA 0.016 4.182 4.120 0.077 0.000 0.273 18 V C 0.100 176.007 176.094 -0.312 0.000 1.045 18 V CA -0.815 61.328 62.300 -0.263 0.000 0.976 18 V CB 0.790 32.093 31.823 -0.866 0.000 0.993 18 V HN 0.245 nan 8.190 nan 0.000 0.475 19 N N 5.201 123.762 118.700 -0.232 0.000 2.415 19 N HA 0.086 4.872 4.740 0.077 0.000 0.250 19 N C 0.818 176.199 175.510 -0.214 0.000 1.127 19 N CA 0.045 52.983 53.050 -0.187 0.000 0.945 19 N CB 1.568 39.961 38.487 -0.156 0.000 1.196 19 N HN 0.373 nan 8.380 nan 0.000 0.499 20 V N 3.177 122.981 119.914 -0.184 0.000 2.332 20 V HA -0.235 3.931 4.120 0.077 0.000 0.248 20 V C 1.470 177.535 176.094 -0.049 0.000 1.055 20 V CA 1.718 63.955 62.300 -0.104 0.000 1.038 20 V CB -0.382 31.469 31.823 0.046 0.000 0.651 20 V HN 0.570 nan 8.190 nan 0.000 0.450 21 D N -0.063 120.311 120.400 -0.043 0.000 2.097 21 D HA -0.158 4.528 4.640 0.077 0.000 0.195 21 D C 2.260 178.521 176.300 -0.064 0.000 0.989 21 D CA 1.439 55.419 54.000 -0.034 0.000 0.827 21 D CB -0.189 40.595 40.800 -0.027 0.000 0.966 21 D HN 0.559 nan 8.370 nan 0.000 0.456 22 E N 0.054 120.192 120.200 -0.103 0.000 2.046 22 E HA -0.077 4.319 4.350 0.077 0.000 0.190 22 E C 2.279 178.785 176.600 -0.158 0.000 0.982 22 E CA 0.468 56.790 56.400 -0.131 0.000 0.800 22 E CB 0.126 29.726 29.700 -0.167 0.000 0.756 22 E HN 0.049 nan 8.360 nan 0.000 0.449 23 V N 0.926 120.723 119.914 -0.196 0.000 2.407 23 V HA -0.182 3.984 4.120 0.077 0.000 0.248 23 V C 2.290 178.315 176.094 -0.116 0.000 1.055 23 V CA 1.916 64.099 62.300 -0.195 0.000 1.049 23 V CB -0.862 30.813 31.823 -0.248 0.000 0.662 23 V HN 0.401 nan 8.190 nan 0.000 0.455 24 G N 0.185 108.941 108.800 -0.075 0.000 2.421 24 G HA2 -0.153 3.853 3.960 0.077 0.000 0.216 24 G HA3 -0.153 3.853 3.960 0.077 0.000 0.216 24 G C 1.651 176.525 174.900 -0.044 0.000 1.171 24 G CA 0.911 45.987 45.100 -0.039 0.000 0.775 24 G HN 0.566 nan 8.290 nan 0.000 0.543 25 G N 0.618 109.390 108.800 -0.047 0.000 2.440 25 G HA2 -0.200 3.806 3.960 0.077 0.000 0.218 25 G HA3 -0.200 3.806 3.960 0.077 0.000 0.218 25 G C 1.627 176.496 174.900 -0.051 0.000 1.154 25 G CA 1.418 46.494 45.100 -0.040 0.000 0.767 25 G HN 0.515 nan 8.290 nan 0.000 0.552 26 E N 0.786 120.943 120.200 -0.071 0.000 2.072 26 E HA 0.079 4.476 4.350 0.077 0.000 0.191 26 E C 2.665 179.228 176.600 -0.062 0.000 0.985 26 E CA 1.454 57.812 56.400 -0.070 0.000 0.801 26 E CB -0.482 29.162 29.700 -0.093 0.000 0.750 26 E HN 0.288 nan 8.360 nan 0.000 0.452 27 A N 0.371 123.151 122.820 -0.065 0.000 1.873 27 A HA -0.087 4.279 4.320 0.077 0.000 0.215 27 A C 2.181 179.742 177.584 -0.038 0.000 1.186 27 A CA 1.385 53.389 52.037 -0.054 0.000 0.616 27 A CB -0.791 18.168 19.000 -0.067 0.000 0.823 27 A HN 0.380 nan 8.150 nan 0.000 0.442 28 L N 0.150 121.350 121.223 -0.038 0.000 2.046 28 L HA 0.002 4.388 4.340 0.077 0.000 0.208 28 L C 2.407 179.239 176.870 -0.064 0.000 1.077 28 L CA 2.224 57.041 54.840 -0.039 0.000 0.747 28 L CB -1.019 41.019 42.059 -0.036 0.000 0.896 28 L HN 0.312 nan 8.230 nan 0.000 0.432 29 G N -0.839 107.925 108.800 -0.060 0.000 2.418 29 G HA2 -0.256 3.750 3.960 0.077 0.000 0.217 29 G HA3 -0.256 3.750 3.960 0.077 0.000 0.217 29 G C 1.740 176.599 174.900 -0.069 0.000 1.158 29 G CA 0.716 45.779 45.100 -0.063 0.000 0.771 29 G HN 0.377 nan 8.290 nan 0.000 0.545 30 R N -0.545 119.915 120.500 -0.067 0.000 2.096 30 R HA 0.007 4.393 4.340 0.077 0.000 0.235 30 R C 2.486 178.731 176.300 -0.092 0.000 1.127 30 R CA 0.996 57.044 56.100 -0.086 0.000 0.968 30 R CB -0.509 29.742 30.300 -0.080 0.000 0.861 30 R HN 0.383 nan 8.270 nan 0.000 0.440 31 L N 0.888 122.088 121.223 -0.037 0.000 2.042 31 L HA -0.171 4.215 4.340 0.077 0.000 0.210 31 L C 1.801 178.644 176.870 -0.045 0.000 1.076 31 L CA 1.682 56.535 54.840 0.023 0.000 0.749 31 L CB -0.275 41.819 42.059 0.057 0.000 0.893 31 L HN 0.046 nan 8.230 nan 0.000 0.432 32 L N -1.590 119.595 121.223 -0.063 0.000 2.217 32 L HA -0.084 4.302 4.340 0.077 0.000 0.211 32 L C 2.271 179.078 176.870 -0.106 0.000 1.107 32 L CA 1.004 55.803 54.840 -0.069 0.000 0.783 32 L CB -0.787 41.236 42.059 -0.059 0.000 0.919 32 L HN 0.096 nan 8.230 nan 0.000 0.442 33 V N -1.874 117.964 119.914 -0.127 0.000 2.331 33 V HA -0.137 4.029 4.120 0.077 0.000 0.242 33 V C 2.279 178.237 176.094 -0.227 0.000 1.034 33 V CA 1.134 63.350 62.300 -0.140 0.000 1.027 33 V CB -0.164 31.586 31.823 -0.121 0.000 0.667 33 V HN 0.167 nan 8.190 nan 0.000 0.457 34 V N -1.283 118.424 119.914 -0.346 0.000 2.427 34 V HA -0.137 4.030 4.120 0.077 0.000 0.248 34 V C 0.809 176.368 176.094 -0.891 0.000 1.051 34 V CA 1.416 63.345 62.300 -0.618 0.000 1.048 34 V CB -0.588 30.760 31.823 -0.791 0.000 0.666 34 V HN 0.619 nan 8.190 nan 0.000 0.456 35 Y N 0.329 120.359 120.300 -0.451 0.000 2.837 35 Y HA 0.394 4.971 4.550 0.045 0.000 0.356 35 Y C -1.728 173.592 175.900 -0.967 0.000 1.035 35 Y CA -3.052 54.391 58.100 -1.095 0.000 1.165 35 Y CB 0.329 38.102 38.460 -1.145 0.000 1.147 35 Y HN 0.157 nan 8.280 nan 0.000 0.628 36 P HA -0.161 nan 4.420 nan 0.000 0.225 36 P C 1.021 178.331 177.300 0.018 0.000 1.148 36 P CA 1.280 64.311 63.100 -0.115 0.000 0.779 36 P CB -0.056 31.645 31.700 0.001 0.000 0.780 37 W N 0.975 122.322 121.300 0.078 0.000 2.421 37 W HA -0.096 4.636 4.660 0.121 0.000 0.270 37 W C 1.728 178.265 176.519 0.030 0.000 1.233 37 W CA 1.441 58.805 57.345 0.031 0.000 1.226 37 W CB -2.511 26.965 29.460 0.027 0.000 1.121 37 W HN -0.058 nan 8.180 nan 0.000 0.579 38 T N -1.275 113.221 114.554 -0.097 0.000 2.977 38 T HA -0.219 4.177 4.350 0.077 0.000 0.271 38 T C 1.502 176.333 174.700 0.218 0.000 1.105 38 T CA 1.586 63.751 62.100 0.107 0.000 1.116 38 T CB -0.588 68.332 68.868 0.087 0.000 0.878 38 T HN 0.473 nan 8.240 nan 0.000 0.509 39 Q N 1.002 120.879 119.800 0.129 0.000 2.364 39 Q HA -0.079 4.307 4.340 0.077 0.000 0.209 39 Q C 2.511 178.518 176.000 0.013 0.000 0.977 39 Q CA 1.030 56.932 55.803 0.165 0.000 0.885 39 Q CB -0.333 28.461 28.738 0.092 0.000 0.941 39 Q HN 0.778 nan 8.270 nan 0.000 0.464 40 R N -0.063 120.335 120.500 -0.172 0.000 2.170 40 R HA -0.163 4.223 4.340 0.077 0.000 0.242 40 R C 0.919 176.857 176.300 -0.603 0.000 1.145 40 R CA 1.511 57.372 56.100 -0.398 0.000 0.984 40 R CB -0.396 29.578 30.300 -0.542 0.000 0.869 40 R HN 0.183 nan 8.270 nan 0.000 0.455 41 F N -0.321 119.400 119.950 -0.381 0.000 2.789 41 F HA 0.230 4.797 4.527 0.067 0.000 0.300 41 F C 0.421 175.499 175.800 -1.202 0.000 1.132 41 F CA -0.007 57.523 58.000 -0.783 0.000 1.404 41 F CB 0.319 38.701 39.000 -1.030 0.000 1.114 41 F HN -0.108 nan 8.300 nan 0.000 0.584 42 F N -0.512 119.318 119.950 -0.200 0.000 2.881 42 F HA 0.283 4.868 4.527 0.097 0.000 0.343 42 F C 1.429 177.117 175.800 -0.187 0.000 1.233 42 F CA -0.810 56.899 58.000 -0.486 0.000 1.262 42 F CB -0.381 38.206 39.000 -0.688 0.000 0.980 42 F HN -0.167 nan 8.300 nan 0.000 0.506 43 E N 0.270 120.457 120.200 -0.022 0.000 2.118 43 E HA -0.177 4.219 4.350 0.077 0.000 0.195 43 E C 2.085 178.761 176.600 0.126 0.000 0.992 43 E CA 1.710 58.136 56.400 0.043 0.000 0.804 43 E CB -0.167 29.533 29.700 -0.000 0.000 0.741 43 E HN 0.423 nan 8.360 nan 0.000 0.458 44 S N -0.400 115.416 115.700 0.194 0.000 2.593 44 S HA 0.035 4.551 4.470 0.077 0.000 0.217 44 S C 1.297 176.115 174.600 0.363 0.000 0.966 44 S CA -0.243 58.103 58.200 0.243 0.000 0.914 44 S CB -0.267 63.069 63.200 0.226 0.000 0.776 44 S HN -0.012 nan 8.310 nan 0.000 0.523 45 F N 2.907 122.915 119.950 0.096 0.000 2.802 45 F HA 0.390 4.962 4.527 0.074 0.000 0.300 45 F C 1.867 177.696 175.800 0.049 0.000 1.168 45 F CA -0.260 57.790 58.000 0.083 0.000 1.433 45 F CB -0.607 38.463 39.000 0.117 0.000 1.115 45 F HN 0.514 nan 8.300 nan 0.000 0.582 46 G N -0.080 108.835 108.800 0.191 0.000 2.484 46 G HA2 -0.251 3.755 3.960 0.077 0.000 0.225 46 G HA3 -0.251 3.755 3.960 0.077 0.000 0.225 46 G C -0.743 174.216 174.900 0.099 0.000 1.250 46 G CA -0.432 44.731 45.100 0.105 0.000 0.926 46 G HN 0.118 nan 8.290 nan 0.000 0.581 47 D N 1.068 121.507 120.400 0.065 0.000 2.363 47 D HA 0.388 5.074 4.640 0.077 0.000 0.263 47 D C 1.221 177.554 176.300 0.055 0.000 1.258 47 D CA 0.281 54.311 54.000 0.050 0.000 0.907 47 D CB 0.064 40.882 40.800 0.030 0.000 1.107 47 D HN 0.472 nan 8.370 nan 0.000 0.495 48 L N 2.885 124.140 121.223 0.054 0.000 3.267 48 L HA 0.064 4.450 4.340 0.077 0.000 0.289 48 L C 1.929 178.815 176.870 0.027 0.000 1.260 48 L CA -0.179 54.688 54.840 0.045 0.000 1.034 48 L CB 0.214 42.310 42.059 0.063 0.000 1.413 48 L HN 0.312 nan 8.230 nan 0.000 0.594 49 S N -1.019 114.695 115.700 0.023 0.000 2.399 49 S HA -0.054 4.462 4.470 0.077 0.000 0.231 49 S C 1.048 175.653 174.600 0.008 0.000 1.022 49 S CA 1.050 59.260 58.200 0.016 0.000 0.983 49 S CB -0.431 62.778 63.200 0.015 0.000 0.803 49 S HN 0.509 nan 8.310 nan 0.000 0.480 50 T N -3.556 110.999 114.554 0.002 0.000 2.864 50 T HA 0.584 4.980 4.350 0.077 0.000 0.299 50 T C -2.783 171.909 174.700 -0.014 0.000 1.166 50 T CA -1.773 60.323 62.100 -0.006 0.000 1.007 50 T CB 1.442 70.306 68.868 -0.006 0.000 1.219 50 T HN -0.218 nan 8.240 nan 0.000 0.506 51 P HA -0.076 nan 4.420 nan 0.000 0.215 51 P C 0.913 178.196 177.300 -0.027 0.000 1.157 51 P CA 1.218 64.298 63.100 -0.033 0.000 0.874 51 P CB -0.048 31.627 31.700 -0.041 0.000 0.790 52 D N -1.017 119.370 120.400 -0.021 0.000 2.144 52 D HA -0.105 4.581 4.640 0.077 0.000 0.199 52 D C 1.991 178.283 176.300 -0.013 0.000 0.984 52 D CA 1.519 55.508 54.000 -0.018 0.000 0.834 52 D CB -0.771 40.020 40.800 -0.015 0.000 0.955 52 D HN 0.075 nan 8.370 nan 0.000 0.465 53 A N 0.418 123.233 122.820 -0.008 0.000 1.898 53 A HA -0.105 4.261 4.320 0.077 0.000 0.216 53 A C 2.509 180.094 177.584 0.001 0.000 1.181 53 A CA 1.061 53.098 52.037 -0.001 0.000 0.620 53 A CB -0.711 18.292 19.000 0.006 0.000 0.819 53 A HN 0.129 nan 8.150 nan 0.000 0.442 54 V N 0.277 120.189 119.914 -0.003 0.000 2.261 54 V HA -0.302 3.864 4.120 0.077 0.000 0.246 54 V C 2.701 178.788 176.094 -0.013 0.000 1.047 54 V CA 2.107 64.405 62.300 -0.004 0.000 1.015 54 V CB -0.701 31.110 31.823 -0.020 0.000 0.642 54 V HN 0.510 nan 8.190 nan 0.000 0.446 55 M N 0.464 120.050 119.600 -0.023 0.000 2.213 55 M HA -0.052 4.474 4.480 0.077 0.000 0.263 55 M C 2.120 178.407 176.300 -0.022 0.000 1.062 55 M CA 1.996 57.280 55.300 -0.027 0.000 1.105 55 M CB -1.626 30.955 32.600 -0.032 0.000 1.385 55 M HN 0.454 nan 8.290 nan 0.000 0.417 56 G N 0.047 108.837 108.800 -0.017 0.000 3.042 56 G HA2 -0.078 3.928 3.960 0.077 0.000 0.212 56 G HA3 -0.078 3.928 3.960 0.077 0.000 0.212 56 G C 0.608 175.500 174.900 -0.014 0.000 1.166 56 G CA -0.269 44.821 45.100 -0.017 0.000 0.767 56 G HN 0.396 nan 8.290 nan 0.000 0.546 57 N N 1.580 120.276 118.700 -0.007 0.000 2.434 57 N HA 0.065 4.852 4.740 0.077 0.000 0.268 57 N C -1.059 174.438 175.510 -0.022 0.000 1.256 57 N CA -1.429 51.619 53.050 -0.004 0.000 0.914 57 N CB 2.011 40.513 38.487 0.025 0.000 1.088 57 N HN -0.027 nan 8.380 nan 0.000 0.478 58 P HA -0.148 nan 4.420 nan 0.000 0.216 58 P C 0.743 177.986 177.300 -0.095 0.000 1.150 58 P CA 1.501 64.567 63.100 -0.056 0.000 0.837 58 P CB 0.414 32.082 31.700 -0.054 0.000 0.786 59 K N -0.456 119.842 120.400 -0.171 0.000 2.097 59 K HA -0.037 4.330 4.320 0.077 0.000 0.205 59 K C 2.121 178.570 176.600 -0.253 0.000 1.050 59 K CA 0.903 56.951 56.287 -0.400 0.000 0.938 59 K CB -0.559 31.483 32.500 -0.763 0.000 0.718 59 K HN -0.016 nan 8.250 nan 0.000 0.442 60 V N 1.828 121.740 119.914 -0.002 0.000 2.307 60 V HA -0.250 3.917 4.120 0.077 0.000 0.245 60 V C 2.021 178.155 176.094 0.067 0.000 1.045 60 V CA 1.707 64.081 62.300 0.124 0.000 1.024 60 V CB -0.319 31.540 31.823 0.060 0.000 0.651 60 V HN 0.279 nan 8.190 nan 0.000 0.449 61 K N 0.145 120.552 120.400 0.012 0.000 2.057 61 K HA -0.108 4.258 4.320 0.077 0.000 0.207 61 K C 2.304 178.914 176.600 0.016 0.000 1.049 61 K CA 1.429 57.716 56.287 0.001 0.000 0.931 61 K CB -0.395 32.094 32.500 -0.019 0.000 0.714 61 K HN 0.472 nan 8.250 nan 0.000 0.440 62 A N 0.887 123.715 122.820 0.013 0.000 1.877 62 A HA -0.220 4.146 4.320 0.077 0.000 0.216 62 A C 1.958 179.605 177.584 0.106 0.000 1.186 62 A CA 1.756 53.812 52.037 0.031 0.000 0.620 62 A CB -0.739 18.255 19.000 -0.010 0.000 0.822 62 A HN 0.327 nan 8.150 nan 0.000 0.443 63 H N -0.298 118.812 119.070 0.066 0.000 2.353 63 H HA -0.009 4.564 4.556 0.028 0.000 0.300 63 H C 2.208 177.614 175.328 0.130 0.000 1.090 63 H CA 1.638 57.791 56.048 0.175 0.000 1.327 63 H CB -0.616 29.373 29.762 0.379 0.000 1.383 63 H HN 0.353 nan 8.280 nan 0.000 0.508 64 G N 0.557 109.400 108.800 0.071 0.000 2.446 64 G HA2 -0.373 3.634 3.960 0.077 0.000 0.217 64 G HA3 -0.373 3.634 3.960 0.077 0.000 0.217 64 G C 1.720 176.608 174.900 -0.021 0.000 1.168 64 G CA 0.993 46.088 45.100 -0.009 0.000 0.771 64 G HN 0.488 nan 8.290 nan 0.000 0.551 65 K N 0.707 121.107 120.400 0.001 0.000 2.044 65 K HA -0.175 4.191 4.320 0.077 0.000 0.210 65 K C 2.405 179.021 176.600 0.027 0.000 1.049 65 K CA 1.837 58.133 56.287 0.016 0.000 0.927 65 K CB -0.257 32.253 32.500 0.018 0.000 0.713 65 K HN 0.336 nan 8.250 nan 0.000 0.443 66 K N 0.471 120.871 120.400 0.000 0.000 2.057 66 K HA -0.102 4.264 4.320 0.077 0.000 0.206 66 K C 1.958 178.562 176.600 0.007 0.000 1.050 66 K CA 1.372 57.665 56.287 0.010 0.000 0.935 66 K CB 0.007 32.512 32.500 0.009 0.000 0.715 66 K HN 0.064 nan 8.250 nan 0.000 0.439 67 V N 1.560 121.417 119.914 -0.095 0.000 2.261 67 V HA -0.245 3.922 4.120 0.077 0.000 0.246 67 V C 2.334 178.496 176.094 0.114 0.000 1.047 67 V CA 1.506 63.794 62.300 -0.021 0.000 1.015 67 V CB -0.350 31.415 31.823 -0.096 0.000 0.642 67 V HN 0.320 nan 8.190 nan 0.000 0.446 68 L N 0.759 122.043 121.223 0.102 0.000 2.291 68 L HA 0.073 4.459 4.340 0.077 0.000 0.214 68 L C 2.298 179.365 176.870 0.328 0.000 1.120 68 L CA 1.841 56.807 54.840 0.211 0.000 0.799 68 L CB -1.017 41.127 42.059 0.141 0.000 0.925 68 L HN 0.304 nan 8.230 nan 0.000 0.446 69 G N -1.085 107.847 108.800 0.221 0.000 2.418 69 G HA2 -0.277 3.729 3.960 0.077 0.000 0.217 69 G HA3 -0.277 3.729 3.960 0.077 0.000 0.217 69 G C 1.616 176.659 174.900 0.239 0.000 1.158 69 G CA 0.722 45.954 45.100 0.220 0.000 0.771 69 G HN 0.531 nan 8.290 nan 0.000 0.545 70 A N 0.203 123.164 122.820 0.234 0.000 1.930 70 A HA 0.139 4.506 4.320 0.077 0.000 0.217 70 A C 2.149 179.950 177.584 0.362 0.000 1.175 70 A CA 1.401 53.589 52.037 0.251 0.000 0.627 70 A CB -0.515 18.641 19.000 0.261 0.000 0.815 70 A HN 0.382 nan 8.150 nan 0.000 0.443 71 F N 0.888 120.975 119.950 0.229 0.000 2.095 71 F HA -0.194 4.397 4.527 0.106 0.000 0.298 71 F C 2.739 178.600 175.800 0.102 0.000 1.104 71 F CA 1.955 60.066 58.000 0.184 0.000 1.232 71 F CB -0.341 38.719 39.000 0.100 0.000 0.987 71 F HN 0.248 nan 8.300 nan 0.000 0.475 72 S N -0.032 115.896 115.700 0.381 0.000 2.359 72 S HA -0.220 4.296 4.470 0.077 0.000 0.224 72 S C 1.824 176.454 174.600 0.050 0.000 1.035 72 S CA 1.869 60.224 58.200 0.257 0.000 1.018 72 S CB -0.644 62.931 63.200 0.624 0.000 0.876 72 S HN 0.492 nan 8.310 nan 0.000 0.448 73 D N 0.776 121.238 120.400 0.104 0.000 2.144 73 D HA -0.027 4.659 4.640 0.077 0.000 0.199 73 D C 2.052 178.336 176.300 -0.027 0.000 0.984 73 D CA 1.256 55.279 54.000 0.038 0.000 0.834 73 D CB -1.037 39.788 40.800 0.040 0.000 0.955 73 D HN 0.557 nan 8.370 nan 0.000 0.465 74 G N 0.547 109.305 108.800 -0.070 0.000 2.498 74 G HA2 -0.158 3.848 3.960 0.077 0.000 0.219 74 G HA3 -0.158 3.848 3.960 0.077 0.000 0.219 74 G C 1.627 176.426 174.900 -0.169 0.000 1.119 74 G CA 0.071 45.107 45.100 -0.106 0.000 0.766 74 G HN 0.277 nan 8.290 nan 0.000 0.552 75 L N 0.336 121.368 121.223 -0.318 0.000 2.362 75 L HA 0.052 4.438 4.340 0.077 0.000 0.219 75 L C 2.976 179.662 176.870 -0.307 0.000 1.134 75 L CA 0.635 55.239 54.840 -0.394 0.000 0.807 75 L CB -0.163 41.548 42.059 -0.580 0.000 0.927 75 L HN 0.292 nan 8.230 nan 0.000 0.447 76 A N -1.275 121.345 122.820 -0.334 0.000 2.208 76 A HA -0.036 4.330 4.320 0.077 0.000 0.209 76 A C 0.609 177.753 177.584 -0.733 0.000 1.161 76 A CA 0.440 52.181 52.037 -0.494 0.000 0.782 76 A CB -0.533 18.150 19.000 -0.528 0.000 0.816 76 A HN 0.515 nan 8.150 nan 0.000 0.477 77 H N -1.175 117.807 119.070 -0.146 0.000 2.676 77 H HA 0.360 4.961 4.556 0.075 0.000 0.238 77 H C 0.771 176.025 175.328 -0.124 0.000 1.276 77 H CA -0.354 55.614 56.048 -0.133 0.000 0.983 77 H CB 0.171 29.836 29.762 -0.162 0.000 2.000 77 H HN 0.231 nan 8.280 nan 0.000 0.584 78 L N 0.013 121.183 121.223 -0.088 0.000 2.265 78 L HA -0.132 4.254 4.340 0.077 0.000 0.215 78 L C 1.066 177.904 176.870 -0.053 0.000 1.117 78 L CA 1.104 55.889 54.840 -0.093 0.000 0.782 78 L CB 0.094 42.066 42.059 -0.145 0.000 0.914 78 L HN 0.450 nan 8.230 nan 0.000 0.441 79 D N -0.329 120.053 120.400 -0.030 0.000 2.349 79 D HA -0.020 4.666 4.640 0.077 0.000 0.215 79 D C 0.348 176.641 176.300 -0.011 0.000 1.016 79 D CA 0.602 54.594 54.000 -0.014 0.000 0.870 79 D CB 0.081 40.876 40.800 -0.008 0.000 0.917 79 D HN 0.378 nan 8.370 nan 0.000 0.524 80 N N -0.229 118.468 118.700 -0.005 0.000 2.622 80 N HA 0.197 4.983 4.740 0.077 0.000 0.304 80 N C 1.135 176.629 175.510 -0.026 0.000 1.844 80 N CA -0.031 53.006 53.050 -0.023 0.000 0.886 80 N CB 1.041 39.509 38.487 -0.032 0.000 1.366 80 N HN -0.113 nan 8.380 nan 0.000 0.491 81 L N 0.189 121.415 121.223 0.006 0.000 2.083 81 L HA -0.140 4.246 4.340 0.077 0.000 0.209 81 L C 2.190 179.120 176.870 0.101 0.000 1.083 81 L CA 1.314 56.210 54.840 0.094 0.000 0.752 81 L CB -0.181 41.936 42.059 0.097 0.000 0.899 81 L HN 0.293 nan 8.230 nan 0.000 0.433 82 K N 0.039 120.435 120.400 -0.007 0.000 2.032 82 K HA -0.166 4.200 4.320 0.077 0.000 0.209 82 K C 2.109 178.699 176.600 -0.017 0.000 1.048 82 K CA 1.554 57.809 56.287 -0.053 0.000 0.927 82 K CB -0.519 31.838 32.500 -0.238 0.000 0.712 82 K HN 0.421 nan 8.250 nan 0.000 0.441 83 G N 0.117 108.882 108.800 -0.057 0.000 2.422 83 G HA2 -0.194 3.812 3.960 0.077 0.000 0.218 83 G HA3 -0.194 3.812 3.960 0.077 0.000 0.218 83 G C 1.424 176.242 174.900 -0.136 0.000 1.140 83 G CA 1.084 46.139 45.100 -0.075 0.000 0.775 83 G HN 0.231 nan 8.290 nan 0.000 0.545 84 T N 0.763 115.188 114.554 -0.214 0.000 2.821 84 T HA -0.038 4.358 4.350 0.077 0.000 0.267 84 T C 1.474 175.862 174.700 -0.519 0.000 1.046 84 T CA 0.740 62.573 62.100 -0.445 0.000 1.139 84 T CB -0.233 68.277 68.868 -0.596 0.000 0.871 84 T HN 0.235 nan 8.240 nan 0.000 0.454 85 F N 0.609 120.508 119.950 -0.086 0.000 2.641 85 F HA 0.548 5.127 4.527 0.086 0.000 0.302 85 F C 1.943 177.729 175.800 -0.023 0.000 1.098 85 F CA -0.884 57.075 58.000 -0.069 0.000 1.318 85 F CB -0.474 38.459 39.000 -0.111 0.000 1.035 85 F HN 0.078 nan 8.300 nan 0.000 0.551 86 A N -0.073 122.808 122.820 0.102 0.000 1.883 86 A HA -0.189 4.177 4.320 0.077 0.000 0.217 86 A C 2.336 179.978 177.584 0.097 0.000 1.186 86 A CA 2.545 54.649 52.037 0.110 0.000 0.624 86 A CB -1.093 17.948 19.000 0.068 0.000 0.822 86 A HN 0.296 nan 8.150 nan 0.000 0.444 87 T N 0.459 115.048 114.554 0.057 0.000 2.708 87 T HA -0.081 4.316 4.350 0.077 0.000 0.266 87 T C 1.789 176.552 174.700 0.104 0.000 1.037 87 T CA 1.505 63.639 62.100 0.056 0.000 1.146 87 T CB -0.380 68.501 68.868 0.021 0.000 0.865 87 T HN 0.361 nan 8.240 nan 0.000 0.435 88 L N 0.806 122.120 121.223 0.152 0.000 2.141 88 L HA -0.059 4.327 4.340 0.077 0.000 0.209 88 L C 2.845 179.902 176.870 0.312 0.000 1.094 88 L CA 0.818 55.813 54.840 0.257 0.000 0.763 88 L CB -0.561 41.674 42.059 0.293 0.000 0.908 88 L HN 0.290 nan 8.230 nan 0.000 0.437 89 S N 0.115 115.944 115.700 0.215 0.000 2.348 89 S HA -0.212 4.304 4.470 0.077 0.000 0.221 89 S C 1.830 176.531 174.600 0.169 0.000 1.033 89 S CA 1.501 59.846 58.200 0.242 0.000 1.010 89 S CB -0.081 63.265 63.200 0.244 0.000 0.891 89 S HN 0.444 nan 8.310 nan 0.000 0.442 90 E N 0.337 120.599 120.200 0.103 0.000 2.085 90 E HA -0.173 4.224 4.350 0.077 0.000 0.194 90 E C 2.086 178.676 176.600 -0.017 0.000 0.994 90 E CA 1.341 57.754 56.400 0.021 0.000 0.801 90 E CB -0.321 29.395 29.700 0.026 0.000 0.743 90 E HN 0.428 nan 8.360 nan 0.000 0.453 91 L N 0.635 121.880 121.223 0.037 0.000 2.012 91 L HA -0.200 4.186 4.340 0.077 0.000 0.210 91 L C 1.983 178.790 176.870 -0.105 0.000 1.073 91 L CA 2.049 56.873 54.840 -0.027 0.000 0.748 91 L CB -0.477 41.585 42.059 0.005 0.000 0.891 91 L HN 0.084 nan 8.230 nan 0.000 0.431 92 H N -2.101 116.969 119.070 0.001 0.000 2.421 92 H HA -0.163 4.430 4.556 0.063 0.000 0.298 92 H C 2.344 177.591 175.328 -0.134 0.000 1.087 92 H CA 1.771 57.856 56.048 0.061 0.000 1.330 92 H CB -0.446 29.544 29.762 0.380 0.000 1.388 92 H HN 0.569 nan 8.280 nan 0.000 0.526 93 C N 0.300 119.369 119.300 -0.386 0.000 2.587 93 C HA -0.086 4.420 4.460 0.077 0.000 0.282 93 C C 2.279 177.044 174.990 -0.376 0.000 1.277 93 C CA 1.001 59.551 59.018 -0.781 0.000 1.702 93 C CB -0.461 26.550 27.740 -1.214 0.000 2.113 93 C HN 0.534 nan 8.230 nan 0.000 0.490 94 D N 0.381 120.627 120.400 -0.258 0.000 2.144 94 D HA -0.051 4.635 4.640 0.077 0.000 0.200 94 D C 2.190 178.296 176.300 -0.324 0.000 0.978 94 D CA 1.149 55.053 54.000 -0.160 0.000 0.833 94 D CB -0.225 40.558 40.800 -0.029 0.000 0.961 94 D HN 0.522 nan 8.370 nan 0.000 0.470 95 K N -0.308 119.867 120.400 -0.375 0.000 2.329 95 K HA 0.243 4.609 4.320 0.077 0.000 0.198 95 K C 2.098 178.381 176.600 -0.528 0.000 1.085 95 K CA 0.085 56.146 56.287 -0.377 0.000 0.961 95 K CB 0.189 32.581 32.500 -0.180 0.000 0.971 95 K HN 0.167 nan 8.250 nan 0.000 0.502 96 L N 0.680 121.637 121.223 -0.442 0.000 2.477 96 L HA 0.117 4.503 4.340 0.077 0.000 0.220 96 L C -0.289 176.491 176.870 -0.149 0.000 1.106 96 L CA 0.069 54.743 54.840 -0.276 0.000 0.851 96 L CB -0.504 41.391 42.059 -0.273 0.000 0.994 96 L HN 0.314 nan 8.230 nan 0.000 0.462 97 H N -0.594 118.489 119.070 0.021 0.000 2.692 97 H HA -0.107 4.494 4.556 0.076 0.000 0.316 97 H C -0.323 175.097 175.328 0.154 0.000 1.176 97 H CA 0.143 56.239 56.048 0.081 0.000 1.142 97 H CB -2.060 27.750 29.762 0.081 0.000 1.475 97 H HN 0.059 nan 8.280 nan 0.000 0.423 98 V N 1.497 121.490 119.914 0.132 0.000 2.383 98 V HA 0.048 4.214 4.120 0.077 0.000 0.275 98 V C 0.961 177.052 176.094 -0.005 0.000 1.036 98 V CA -0.631 61.588 62.300 -0.136 0.000 0.889 98 V CB 1.846 33.483 31.823 -0.311 0.000 0.985 98 V HN 0.308 nan 8.190 nan 0.000 0.459 99 D N 7.425 127.823 120.400 -0.004 0.000 2.487 99 D HA 0.075 4.761 4.640 0.077 0.000 0.243 99 D C -1.535 174.507 176.300 -0.430 0.000 1.154 99 D CA -1.599 52.354 54.000 -0.079 0.000 0.876 99 D CB 1.798 42.619 40.800 0.035 0.000 1.161 99 D HN 0.238 nan 8.370 nan 0.000 0.478 100 P HA -0.136 nan 4.420 nan 0.000 0.223 100 P C 0.918 177.931 177.300 -0.478 0.000 1.144 100 P CA 0.798 63.462 63.100 -0.726 0.000 0.783 100 P CB 0.258 31.668 31.700 -0.484 0.000 0.771 101 E N 0.283 120.313 120.200 -0.283 0.000 2.160 101 E HA -0.206 4.190 4.350 0.077 0.000 0.195 101 E C 1.754 178.240 176.600 -0.189 0.000 0.991 101 E CA 1.318 57.623 56.400 -0.158 0.000 0.810 101 E CB -0.989 28.669 29.700 -0.070 0.000 0.742 101 E HN 0.170 nan 8.360 nan 0.000 0.466 102 N N -0.334 118.184 118.700 -0.304 0.000 2.205 102 N HA -0.160 4.626 4.740 0.077 0.000 0.186 102 N C 1.414 176.807 175.510 -0.195 0.000 1.015 102 N CA 1.286 54.185 53.050 -0.252 0.000 0.862 102 N CB -0.321 37.965 38.487 -0.336 0.000 0.986 102 N HN 0.264 nan 8.380 nan 0.000 0.429 103 F N 1.555 121.460 119.950 -0.076 0.000 2.186 103 F HA 0.004 4.553 4.527 0.038 0.000 0.299 103 F C 2.439 178.203 175.800 -0.061 0.000 1.090 103 F CA 0.592 58.542 58.000 -0.084 0.000 1.307 103 F CB -0.622 38.299 39.000 -0.131 0.000 1.019 103 F HN -0.056 nan 8.300 nan 0.000 0.489 104 R N 0.271 120.815 120.500 0.073 0.000 2.073 104 R HA -0.056 4.330 4.340 0.077 0.000 0.229 104 R C 2.228 178.524 176.300 -0.006 0.000 1.120 104 R CA 1.168 57.288 56.100 0.033 0.000 0.967 104 R CB -0.730 29.570 30.300 -0.000 0.000 0.862 104 R HN 0.292 nan 8.270 nan 0.000 0.436 105 L N 0.511 121.688 121.223 -0.078 0.000 2.046 105 L HA -0.198 4.188 4.340 0.077 0.000 0.208 105 L C 2.407 179.263 176.870 -0.024 0.000 1.077 105 L CA 0.774 55.512 54.840 -0.169 0.000 0.747 105 L CB -0.476 41.370 42.059 -0.355 0.000 0.896 105 L HN 0.175 nan 8.230 nan 0.000 0.432 106 L N 0.353 121.590 121.223 0.024 0.000 2.046 106 L HA -0.077 4.309 4.340 0.077 0.000 0.208 106 L C 2.379 179.270 176.870 0.034 0.000 1.077 106 L CA 2.058 56.928 54.840 0.051 0.000 0.747 106 L CB -1.103 41.002 42.059 0.078 0.000 0.896 106 L HN 0.146 nan 8.230 nan 0.000 0.432 107 G N -0.641 108.190 108.800 0.052 0.000 2.446 107 G HA2 -0.330 3.676 3.960 0.077 0.000 0.217 107 G HA3 -0.330 3.676 3.960 0.077 0.000 0.217 107 G C 1.424 176.371 174.900 0.078 0.000 1.168 107 G CA 0.928 46.069 45.100 0.068 0.000 0.771 107 G HN 0.475 nan 8.290 nan 0.000 0.551 108 N N 0.406 119.153 118.700 0.079 0.000 2.120 108 N HA -0.091 4.696 4.740 0.077 0.000 0.188 108 N C 2.281 177.850 175.510 0.098 0.000 1.024 108 N CA 1.100 54.210 53.050 0.100 0.000 0.852 108 N CB -0.620 37.928 38.487 0.103 0.000 1.003 108 N HN 0.210 nan 8.380 nan 0.000 0.424 109 V N 1.470 121.444 119.914 0.100 0.000 2.427 109 V HA -0.148 4.018 4.120 0.077 0.000 0.248 109 V C 2.333 178.433 176.094 0.009 0.000 1.051 109 V CA 0.925 63.266 62.300 0.068 0.000 1.048 109 V CB -0.501 31.373 31.823 0.085 0.000 0.666 109 V HN 0.189 nan 8.190 nan 0.000 0.456 110 L N -0.131 121.088 121.223 -0.008 0.000 2.083 110 L HA -0.096 4.291 4.340 0.077 0.000 0.209 110 L C 2.305 179.146 176.870 -0.049 0.000 1.083 110 L CA 1.816 56.625 54.840 -0.052 0.000 0.752 110 L CB -0.463 41.530 42.059 -0.110 0.000 0.899 110 L HN 0.111 nan 8.230 nan 0.000 0.433 111 V N -1.177 118.747 119.914 0.017 0.000 2.358 111 V HA -0.327 3.839 4.120 0.077 0.000 0.246 111 V C 2.612 178.646 176.094 -0.099 0.000 1.047 111 V CA 1.854 64.172 62.300 0.030 0.000 1.035 111 V CB -0.670 31.276 31.823 0.207 0.000 0.658 111 V HN 0.648 nan 8.190 nan 0.000 0.452 112 C N -0.715 118.572 119.300 -0.021 0.000 2.425 112 C HA -0.104 4.403 4.460 0.077 0.000 0.277 112 C C 2.739 177.686 174.990 -0.072 0.000 1.280 112 C CA 0.811 59.809 59.018 -0.032 0.000 1.744 112 C CB -0.828 26.908 27.740 -0.008 0.000 1.989 112 C HN 0.444 nan 8.230 nan 0.000 0.491 113 V N 0.965 120.832 119.914 -0.079 0.000 2.358 113 V HA -0.205 3.961 4.120 0.077 0.000 0.246 113 V C 2.330 178.358 176.094 -0.110 0.000 1.047 113 V CA 1.779 64.045 62.300 -0.057 0.000 1.035 113 V CB -0.594 31.185 31.823 -0.073 0.000 0.658 113 V HN 0.551 nan 8.190 nan 0.000 0.452 114 L N 0.111 121.183 121.223 -0.251 0.000 2.017 114 L HA -0.163 4.223 4.340 0.077 0.000 0.208 114 L C 2.764 179.345 176.870 -0.481 0.000 1.073 114 L CA 1.660 56.300 54.840 -0.334 0.000 0.745 114 L CB -0.887 40.739 42.059 -0.721 0.000 0.894 114 L HN 0.360 nan 8.230 nan 0.000 0.432 115 A N -0.994 121.391 122.820 -0.725 0.000 1.902 115 A HA -0.282 4.084 4.320 0.077 0.000 0.217 115 A C 2.264 179.836 177.584 -0.021 0.000 1.181 115 A CA 1.770 53.622 52.037 -0.308 0.000 0.623 115 A CB -1.010 17.975 19.000 -0.025 0.000 0.818 115 A HN 0.540 nan 8.150 nan 0.000 0.443 116 H N -2.132 116.869 119.070 -0.116 0.000 2.353 116 H HA -0.221 4.379 4.556 0.074 0.000 0.300 116 H C 2.198 177.466 175.328 -0.100 0.000 1.090 116 H CA 2.029 58.030 56.048 -0.077 0.000 1.327 116 H CB -0.080 29.638 29.762 -0.073 0.000 1.383 116 H HN 0.699 nan 8.280 nan 0.000 0.508 117 H N -0.447 118.416 119.070 -0.345 0.000 2.363 117 H HA -0.091 4.514 4.556 0.082 0.000 0.301 117 H C 1.566 176.528 175.328 -0.610 0.000 1.074 117 H CA 2.011 57.712 56.048 -0.578 0.000 1.354 117 H CB -0.244 29.101 29.762 -0.695 0.000 1.397 117 H HN 0.243 nan 8.280 nan 0.000 0.516 118 F N -0.257 119.562 119.950 -0.217 0.000 2.698 118 F HA 0.224 4.794 4.527 0.072 0.000 0.295 118 F C 2.020 177.765 175.800 -0.092 0.000 1.124 118 F CA 0.747 58.643 58.000 -0.173 0.000 1.426 118 F CB -0.153 38.832 39.000 -0.025 0.000 1.120 118 F HN 0.476 nan 8.300 nan 0.000 0.583 119 G N 0.791 109.633 108.800 0.070 0.000 2.550 119 G HA2 -0.444 3.562 3.960 0.077 0.000 0.277 119 G HA3 -0.444 3.562 3.960 0.077 0.000 0.277 119 G C 1.279 176.269 174.900 0.150 0.000 1.190 119 G CA 0.473 45.617 45.100 0.074 0.000 0.971 119 G HN 0.272 nan 8.290 nan 0.000 0.559 120 K N 1.031 121.493 120.400 0.102 0.000 2.113 120 K HA -0.168 4.199 4.320 0.077 0.000 0.208 120 K C 2.399 179.067 176.600 0.114 0.000 1.047 120 K CA 2.315 58.660 56.287 0.096 0.000 0.928 120 K CB -0.354 32.180 32.500 0.058 0.000 0.716 120 K HN 0.692 nan 8.250 nan 0.000 0.446 121 E N -0.437 119.842 120.200 0.132 0.000 2.209 121 E HA -0.187 4.209 4.350 0.077 0.000 0.196 121 E C 0.417 177.109 176.600 0.154 0.000 0.993 121 E CA 0.471 56.944 56.400 0.121 0.000 0.819 121 E CB -0.167 29.610 29.700 0.128 0.000 0.745 121 E HN 0.198 nan 8.360 nan 0.000 0.477 122 F N 3.080 123.064 119.950 0.057 0.000 2.661 122 F HA 0.041 4.618 4.527 0.082 0.000 0.356 122 F C 0.586 176.416 175.800 0.050 0.000 1.244 122 F CA -0.454 57.572 58.000 0.044 0.000 1.290 122 F CB -0.474 38.574 39.000 0.078 0.000 1.677 122 F HN -0.202 nan 8.300 nan 0.000 0.649 123 T N 1.829 116.315 114.554 -0.114 0.000 2.726 123 T HA 0.215 4.611 4.350 0.077 0.000 0.294 123 T C -1.551 173.035 174.700 -0.190 0.000 1.013 123 T CA -1.352 60.691 62.100 -0.095 0.000 0.996 123 T CB 0.907 69.740 68.868 -0.059 0.000 1.016 123 T HN 0.167 nan 8.240 nan 0.000 0.529 124 P HA -0.037 nan 4.420 nan 0.000 0.214 124 P C -1.455 175.777 177.300 -0.114 0.000 1.163 124 P CA 1.418 64.465 63.100 -0.088 0.000 0.889 124 P CB -1.118 30.561 31.700 -0.034 0.000 0.790 125 P HA -0.097 nan 4.420 nan 0.000 0.216 125 P C 1.606 178.839 177.300 -0.113 0.000 1.153 125 P CA 1.031 64.082 63.100 -0.083 0.000 0.848 125 P CB -0.456 31.209 31.700 -0.058 0.000 0.787 126 V N 0.062 119.874 119.914 -0.171 0.000 2.343 126 V HA -0.279 3.887 4.120 0.077 0.000 0.247 126 V C 2.745 178.676 176.094 -0.272 0.000 1.051 126 V CA 1.982 64.174 62.300 -0.180 0.000 1.036 126 V CB -1.237 30.458 31.823 -0.214 0.000 0.654 126 V HN 0.192 nan 8.190 nan 0.000 0.451 127 Q N 0.056 119.495 119.800 -0.601 0.000 2.061 127 Q HA -0.245 4.142 4.340 0.077 0.000 0.204 127 Q C 2.251 178.226 176.000 -0.041 0.000 0.984 127 Q CA 2.199 57.727 55.803 -0.458 0.000 0.846 127 Q CB -0.329 28.228 28.738 -0.302 0.000 0.902 127 Q HN 0.618 nan 8.270 nan 0.000 0.421 128 A N 0.741 123.526 122.820 -0.058 0.000 1.940 128 A HA -0.163 4.203 4.320 0.077 0.000 0.219 128 A C 2.277 179.860 177.584 -0.001 0.000 1.176 128 A CA 1.826 53.858 52.037 -0.008 0.000 0.631 128 A CB -0.994 17.991 19.000 -0.025 0.000 0.814 128 A HN 0.596 nan 8.150 nan 0.000 0.446 129 A N -1.610 121.196 122.820 -0.024 0.000 1.898 129 A HA -0.072 4.294 4.320 0.077 0.000 0.216 129 A C 2.084 179.616 177.584 -0.087 0.000 1.181 129 A CA 1.502 53.492 52.037 -0.079 0.000 0.620 129 A CB -0.789 18.143 19.000 -0.113 0.000 0.819 129 A HN 0.578 nan 8.150 nan 0.000 0.442 130 Y N 0.229 120.554 120.300 0.042 0.000 2.293 130 Y HA -0.187 4.407 4.550 0.073 0.000 0.291 130 Y C 2.830 178.809 175.900 0.132 0.000 1.137 130 Y CA 1.603 59.788 58.100 0.142 0.000 1.202 130 Y CB 0.010 38.654 38.460 0.307 0.000 0.990 130 Y HN 0.327 nan 8.280 nan 0.000 0.537 131 Q N 0.466 120.399 119.800 0.221 0.000 2.084 131 Q HA -0.184 4.202 4.340 0.077 0.000 0.202 131 Q C 2.027 178.079 176.000 0.087 0.000 0.978 131 Q CA 1.309 57.205 55.803 0.154 0.000 0.844 131 Q CB -0.262 28.544 28.738 0.113 0.000 0.898 131 Q HN 0.514 nan 8.270 nan 0.000 0.426 132 K N 0.083 120.504 120.400 0.034 0.000 2.057 132 K HA -0.097 4.269 4.320 0.077 0.000 0.207 132 K C 2.229 178.815 176.600 -0.023 0.000 1.049 132 K CA 1.292 57.574 56.287 -0.008 0.000 0.931 132 K CB -0.108 32.363 32.500 -0.049 0.000 0.714 132 K HN 0.004 nan 8.250 nan 0.000 0.440 133 V N 1.523 121.409 119.914 -0.047 0.000 2.295 133 V HA -0.227 3.939 4.120 0.077 0.000 0.246 133 V C 2.444 178.554 176.094 0.027 0.000 1.049 133 V CA 1.945 64.198 62.300 -0.079 0.000 1.024 133 V CB -0.590 31.130 31.823 -0.172 0.000 0.648 133 V HN 0.239 nan 8.190 nan 0.000 0.447 134 V N -0.625 119.385 119.914 0.161 0.000 2.427 134 V HA -0.124 4.042 4.120 0.077 0.000 0.248 134 V C 2.481 178.631 176.094 0.093 0.000 1.051 134 V CA 1.859 64.283 62.300 0.207 0.000 1.048 134 V CB -1.402 30.560 31.823 0.233 0.000 0.666 134 V HN 0.382 nan 8.190 nan 0.000 0.456 135 A N 1.436 124.293 122.820 0.061 0.000 1.902 135 A HA 0.065 4.431 4.320 0.077 0.000 0.217 135 A C 2.403 179.985 177.584 -0.004 0.000 1.181 135 A CA 1.984 54.040 52.037 0.032 0.000 0.623 135 A CB -1.507 17.511 19.000 0.030 0.000 0.818 135 A HN 0.698 nan 8.150 nan 0.000 0.443 136 G N -0.632 108.152 108.800 -0.026 0.000 2.418 136 G HA2 -0.097 3.909 3.960 0.077 0.000 0.217 136 G HA3 -0.097 3.909 3.960 0.077 0.000 0.217 136 G C 1.506 176.343 174.900 -0.105 0.000 1.158 136 G CA 1.223 46.290 45.100 -0.055 0.000 0.771 136 G HN 0.310 nan 8.290 nan 0.000 0.545 137 V N 1.467 121.284 119.914 -0.161 0.000 2.358 137 V HA -0.097 4.069 4.120 0.077 0.000 0.246 137 V C 3.304 179.187 176.094 -0.351 0.000 1.047 137 V CA 1.973 64.055 62.300 -0.364 0.000 1.035 137 V CB -0.716 30.857 31.823 -0.417 0.000 0.658 137 V HN 0.470 nan 8.190 nan 0.000 0.452 138 A N 0.299 123.028 122.820 -0.151 0.000 1.930 138 A HA -0.199 4.167 4.320 0.077 0.000 0.217 138 A C 2.055 179.608 177.584 -0.052 0.000 1.175 138 A CA 1.845 53.836 52.037 -0.075 0.000 0.627 138 A CB -0.606 18.446 19.000 0.087 0.000 0.815 138 A HN 0.581 nan 8.150 nan 0.000 0.443 139 N N 0.545 119.223 118.700 -0.036 0.000 2.166 139 N HA -0.090 4.697 4.740 0.077 0.000 0.186 139 N C 1.855 177.371 175.510 0.010 0.000 1.019 139 N CA 1.477 54.529 53.050 0.003 0.000 0.856 139 N CB -0.528 37.963 38.487 0.007 0.000 0.993 139 N HN 0.476 nan 8.380 nan 0.000 0.426 140 A N 1.068 123.854 122.820 -0.057 0.000 1.898 140 A HA -0.009 4.358 4.320 0.077 0.000 0.216 140 A C 2.311 179.901 177.584 0.010 0.000 1.181 140 A CA 0.820 52.853 52.037 -0.008 0.000 0.620 140 A CB -0.695 18.317 19.000 0.020 0.000 0.819 140 A HN 0.210 nan 8.150 nan 0.000 0.442 141 L N -0.970 120.121 121.223 -0.220 0.000 2.275 141 L HA -0.102 4.284 4.340 0.077 0.000 0.215 141 L C 2.698 179.586 176.870 0.030 0.000 1.119 141 L CA 0.751 55.409 54.840 -0.304 0.000 0.790 141 L CB -0.214 41.168 42.059 -1.127 0.000 0.919 141 L HN 0.450 nan 8.230 nan 0.000 0.443 142 A N -1.980 120.886 122.820 0.077 0.000 2.195 142 A HA -0.130 4.236 4.320 0.077 0.000 0.210 142 A C 2.098 179.821 177.584 0.231 0.000 1.165 142 A CA 0.191 52.264 52.037 0.060 0.000 0.806 142 A CB -0.648 18.331 19.000 -0.036 0.000 0.847 142 A HN 0.414 nan 8.150 nan 0.000 0.482 143 H N 0.465 119.624 119.070 0.148 0.000 2.421 143 H HA -0.026 4.575 4.556 0.075 0.000 0.298 143 H C 0.516 175.959 175.328 0.192 0.000 1.087 143 H CA 1.319 57.452 56.048 0.140 0.000 1.330 143 H CB 0.267 30.081 29.762 0.087 0.000 1.388 143 H HN 0.188 nan 8.280 nan 0.000 0.526 144 K N 0.645 121.165 120.400 0.200 0.000 2.410 144 K HA 0.025 4.391 4.320 0.077 0.000 0.200 144 K C -0.499 176.235 176.600 0.222 0.000 1.023 144 K CA -0.240 56.120 56.287 0.121 0.000 1.149 144 K CB -0.296 32.282 32.500 0.130 0.000 0.859 144 K HN 0.198 nan 8.250 nan 0.000 0.514 145 Y N 1.604 121.962 120.300 0.097 0.000 2.379 145 Y HA 0.058 4.651 4.550 0.072 0.000 0.337 145 Y C 1.172 177.156 175.900 0.140 0.000 1.238 145 Y CA 0.001 58.171 58.100 0.117 0.000 1.405 145 Y CB 0.512 39.014 38.460 0.070 0.000 1.310 145 Y HN 0.308 nan 8.280 nan 0.000 0.569 146 H N 0.000 119.132 119.070 0.103 0.000 2.539 146 H HA 0.000 4.602 4.556 0.077 0.000 0.296 146 H CA 0.000 56.085 56.048 0.061 0.000 1.023 146 H CB 0.000 29.771 29.762 0.015 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496