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 3l20_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSHXFYXTAL FPYIAFENSK EALAYYEEVF GATDVKRLEV GEEQASHFGX DATA SEQUENCE TKEEAQEATX HAEFEVLGVK VLCSDSFGRA DKINNGISLL IDYDVNNKED DATA SEQUENCE ADKVEAFYEQ IKDHSSIEIE LPFADQFWGG KXGVFTDKYG VRWXLHGQDY DATA SEQUENCE TAIQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.926 174.900 0.043 0.000 0.946 -2 G CA 0.000 45.117 45.100 0.029 0.000 0.502 -1 S N 0.082 115.808 115.700 0.043 0.000 2.738 -1 S HA 0.872 5.342 4.470 -0.000 0.000 0.284 -1 S C -0.181 174.493 174.600 0.124 0.000 1.146 -1 S CA -0.399 57.838 58.200 0.062 0.000 0.997 -1 S CB 1.652 64.868 63.200 0.026 0.000 1.081 -1 S HN 0.821 nan 8.310 nan 0.000 0.553 6 A N 2.676 125.488 122.820 -0.013 0.000 2.475 6 A HA 0.915 5.235 4.320 -0.000 0.000 0.301 6 A C -1.377 176.000 177.584 -0.346 0.000 1.059 6 A CA -0.694 51.212 52.037 -0.219 0.000 0.710 6 A CB 1.489 20.288 19.000 -0.335 0.000 1.288 6 A HN 0.850 nan 8.150 nan 0.000 0.408 7 L N 1.661 122.622 121.223 -0.436 0.000 2.289 7 L HA 0.749 5.089 4.340 -0.000 0.000 0.285 7 L C -1.645 174.891 176.870 -0.558 0.000 1.049 7 L CA -0.450 54.192 54.840 -0.329 0.000 0.804 7 L CB 0.610 42.565 42.059 -0.174 0.000 1.195 7 L HN 0.666 nan 8.230 nan 0.000 0.428 8 F N 4.505 124.464 119.950 0.015 0.000 2.532 8 F HA 0.565 5.092 4.527 -0.000 0.000 0.321 8 F C -1.804 173.997 175.800 0.002 0.000 1.089 8 F CA -2.008 55.994 58.000 0.003 0.000 0.926 8 F CB 1.085 40.099 39.000 0.022 0.000 1.168 8 F HN 0.378 nan 8.300 nan 0.000 0.459 9 P HA 0.113 nan 4.420 nan 0.000 0.275 9 P C -1.625 175.727 177.300 0.087 0.000 1.228 9 P CA -0.163 62.969 63.100 0.054 0.000 0.786 9 P CB 1.047 32.707 31.700 -0.068 0.000 0.927 10 Y N 2.498 122.766 120.300 -0.053 0.000 2.376 10 Y HA 0.435 4.985 4.550 -0.000 0.000 0.326 10 Y C -0.187 175.629 175.900 -0.140 0.000 0.970 10 Y CA -0.763 57.297 58.100 -0.066 0.000 1.248 10 Y CB 0.735 39.190 38.460 -0.009 0.000 1.117 10 Y HN 0.196 nan 8.280 nan 0.000 0.476 11 I N 5.410 125.816 120.570 -0.274 0.000 2.353 11 I HA 0.455 4.625 4.170 -0.000 0.000 0.293 11 I C 0.037 175.860 176.117 -0.491 0.000 0.992 11 I CA -0.792 60.250 61.300 -0.429 0.000 1.268 11 I CB 1.495 39.076 38.000 -0.699 0.000 1.387 11 I HN 0.696 nan 8.210 nan 0.000 0.478 12 A N 7.470 130.071 122.820 -0.365 0.000 2.391 12 A HA 0.585 4.905 4.320 -0.000 0.000 0.316 12 A C -0.688 176.692 177.584 -0.341 0.000 1.381 12 A CA -0.219 51.678 52.037 -0.232 0.000 0.998 12 A CB -0.379 18.580 19.000 -0.069 0.000 1.147 12 A HN 0.507 nan 8.150 nan 0.000 0.545 13 F N 0.805 120.682 119.950 -0.121 0.000 2.377 13 F HA 0.334 4.860 4.527 -0.001 0.000 0.328 13 F C 1.498 177.204 175.800 -0.156 0.000 1.094 13 F CA -0.502 57.402 58.000 -0.160 0.000 1.093 13 F CB 1.003 39.849 39.000 -0.258 0.000 1.214 13 F HN 0.602 nan 8.300 nan 0.000 0.518 14 E N 0.517 120.777 120.200 0.101 0.000 2.077 14 E HA -0.177 4.172 4.350 -0.000 0.000 0.193 14 E C 0.256 176.837 176.600 -0.033 0.000 0.989 14 E CA 1.185 57.599 56.400 0.023 0.000 0.800 14 E CB -0.082 29.656 29.700 0.062 0.000 0.746 14 E HN 0.416 nan 8.360 nan 0.000 0.452 15 N N 0.063 118.742 118.700 -0.034 0.000 2.576 15 N HA 0.109 4.849 4.740 -0.000 0.000 0.269 15 N C -0.079 175.311 175.510 -0.200 0.000 1.058 15 N CA 0.007 52.995 53.050 -0.103 0.000 0.860 15 N CB 1.272 39.714 38.487 -0.076 0.000 1.249 15 N HN -0.219 nan 8.380 nan 0.000 0.525 16 S N 2.424 118.032 115.700 -0.154 0.000 2.399 16 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 16 S C 1.704 176.152 174.600 -0.254 0.000 1.022 16 S CA 0.916 58.992 58.200 -0.206 0.000 0.983 16 S CB 0.181 63.347 63.200 -0.057 0.000 0.803 16 S HN 0.604 nan 8.310 nan 0.000 0.480 17 K N 1.269 121.568 120.400 -0.169 0.000 1.985 17 K HA -0.155 4.164 4.320 -0.000 0.000 0.210 17 K C 2.070 178.585 176.600 -0.140 0.000 1.047 17 K CA 1.556 57.765 56.287 -0.130 0.000 0.932 17 K CB -0.136 32.312 32.500 -0.086 0.000 0.716 17 K HN 0.392 nan 8.250 nan 0.000 0.439 18 E N 0.020 120.140 120.200 -0.134 0.000 2.058 18 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 18 E C 2.032 178.551 176.600 -0.134 0.000 0.997 18 E CA 1.105 57.451 56.400 -0.090 0.000 0.801 18 E CB -0.198 29.483 29.700 -0.032 0.000 0.746 18 E HN 0.413 nan 8.360 nan 0.000 0.450 19 A N 1.438 124.014 122.820 -0.406 0.000 1.892 19 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 19 A C 2.241 179.623 177.584 -0.336 0.000 1.188 19 A CA 1.375 52.981 52.037 -0.718 0.000 0.631 19 A CB -0.797 17.102 19.000 -1.836 0.000 0.822 19 A HN 0.152 nan 8.150 nan 0.000 0.447 20 L N -1.038 119.984 121.223 -0.335 0.000 2.141 20 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 20 L C 3.033 179.795 176.870 -0.180 0.000 1.094 20 L CA 0.877 55.554 54.840 -0.272 0.000 0.763 20 L CB -0.421 41.517 42.059 -0.203 0.000 0.908 20 L HN 0.459 nan 8.230 nan 0.000 0.437 21 A N -0.666 122.082 122.820 -0.120 0.000 1.898 21 A HA -0.269 4.051 4.320 -0.000 0.000 0.216 21 A C 2.179 179.719 177.584 -0.074 0.000 1.181 21 A CA 1.338 53.329 52.037 -0.078 0.000 0.620 21 A CB -0.810 18.164 19.000 -0.044 0.000 0.819 21 A HN 0.487 nan 8.150 nan 0.000 0.442 22 Y N -0.722 119.461 120.300 -0.196 0.000 2.181 22 Y HA -0.273 4.277 4.550 -0.000 0.000 0.288 22 Y C 2.057 177.742 175.900 -0.358 0.000 1.146 22 Y CA 1.995 59.944 58.100 -0.253 0.000 1.164 22 Y CB -0.478 37.847 38.460 -0.224 0.000 0.982 22 Y HN 0.360 nan 8.280 nan 0.000 0.515 23 Y N 0.496 120.543 120.300 -0.423 0.000 2.242 23 Y HA -0.137 4.413 4.550 -0.001 0.000 0.291 23 Y C 2.601 178.299 175.900 -0.336 0.000 1.137 23 Y CA 1.677 59.431 58.100 -0.575 0.000 1.181 23 Y CB -0.631 37.285 38.460 -0.907 0.000 0.989 23 Y HN 0.215 nan 8.280 nan 0.000 0.527 24 E N 0.358 120.463 120.200 -0.157 0.000 2.058 24 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 24 E C 1.959 178.501 176.600 -0.097 0.000 0.997 24 E CA 1.865 58.211 56.400 -0.090 0.000 0.801 24 E CB 0.040 29.691 29.700 -0.083 0.000 0.746 24 E HN 0.727 nan 8.360 nan 0.000 0.450 25 E N -1.195 118.907 120.200 -0.164 0.000 2.307 25 E HA -0.026 4.324 4.350 -0.000 0.000 0.195 25 E C 1.761 178.220 176.600 -0.235 0.000 0.975 25 E CA 0.525 56.831 56.400 -0.155 0.000 0.878 25 E CB 0.315 29.948 29.700 -0.112 0.000 0.845 25 E HN 0.063 nan 8.360 nan 0.000 0.488 26 V N -0.150 119.524 119.914 -0.401 0.000 2.575 26 V HA 0.032 4.152 4.120 -0.000 0.000 0.242 26 V C 1.224 177.097 176.094 -0.369 0.000 1.045 26 V CA 0.877 62.854 62.300 -0.537 0.000 1.065 26 V CB -0.283 30.961 31.823 -0.966 0.000 0.717 26 V HN 0.227 nan 8.190 nan 0.000 0.467 27 F N 0.876 120.571 119.950 -0.424 0.000 2.727 27 F HA 0.442 4.970 4.527 0.000 0.000 0.302 27 F C 1.880 177.710 175.800 0.050 0.000 1.097 27 F CA 0.363 58.293 58.000 -0.115 0.000 1.330 27 F CB -0.369 38.686 39.000 0.092 0.000 1.084 27 F HN 0.265 nan 8.300 nan 0.000 0.578 28 G N 1.041 109.900 108.800 0.100 0.000 2.225 28 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.267 28 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.267 28 G C 0.465 175.443 174.900 0.130 0.000 1.024 28 G CA 0.021 45.172 45.100 0.085 0.000 0.784 28 G HN 0.654 nan 8.290 nan 0.000 0.507 29 A N 0.072 122.983 122.820 0.152 0.000 2.520 29 A HA 0.641 4.961 4.320 -0.000 0.000 0.245 29 A C 1.070 178.719 177.584 0.108 0.000 1.072 29 A CA 1.416 53.555 52.037 0.170 0.000 0.761 29 A CB 0.206 19.299 19.000 0.154 0.000 1.004 29 A HN 1.803 nan 8.150 nan 0.000 0.499 30 T N -1.169 113.458 114.554 0.122 0.000 2.762 30 T HA 0.590 4.940 4.350 -0.000 0.000 0.272 30 T C -0.105 174.650 174.700 0.092 0.000 0.982 30 T CA 0.094 62.243 62.100 0.082 0.000 1.013 30 T CB 0.864 69.770 68.868 0.064 0.000 1.309 30 T HN 0.586 nan 8.240 nan 0.000 0.572 31 D N -0.671 119.766 120.400 0.062 0.000 2.811 31 D HA -0.113 4.526 4.640 -0.000 0.000 0.231 31 D C -0.330 176.007 176.300 0.061 0.000 1.157 31 D CA 0.492 54.524 54.000 0.053 0.000 0.716 31 D CB -1.535 39.295 40.800 0.050 0.000 1.077 31 D HN 0.540 nan 8.370 nan 0.000 0.428 32 V N 0.453 120.405 119.914 0.063 0.000 2.479 32 V HA 0.126 4.245 4.120 -0.000 0.000 0.281 32 V C 0.843 176.955 176.094 0.030 0.000 1.031 32 V CA 0.473 62.811 62.300 0.063 0.000 1.038 32 V CB 1.210 33.055 31.823 0.036 0.000 0.981 32 V HN 0.034 nan 8.190 nan 0.000 0.478 33 K N 5.140 125.552 120.400 0.021 0.000 2.426 33 K HA 0.650 4.969 4.320 -0.000 0.000 0.254 33 K C -0.569 176.025 176.600 -0.010 0.000 0.936 33 K CA -0.771 55.520 56.287 0.007 0.000 0.801 33 K CB 2.539 35.045 32.500 0.009 0.000 1.139 33 K HN 0.602 nan 8.250 nan 0.000 0.424 34 R N 3.438 123.934 120.500 -0.006 0.000 2.502 34 R HA 0.331 4.671 4.340 -0.000 0.000 0.300 34 R C -1.676 174.628 176.300 0.008 0.000 0.984 34 R CA -0.809 55.281 56.100 -0.017 0.000 0.882 34 R CB 0.926 31.209 30.300 -0.027 0.000 1.180 34 R HN 0.479 nan 8.270 nan 0.000 0.444 35 L N 5.280 126.520 121.223 0.029 0.000 2.264 35 L HA 0.319 4.659 4.340 -0.000 0.000 0.287 35 L C -0.199 176.690 176.870 0.030 0.000 1.039 35 L CA -0.042 54.827 54.840 0.048 0.000 0.829 35 L CB 0.983 43.100 42.059 0.097 0.000 1.211 35 L HN 0.680 nan 8.230 nan 0.000 0.427 36 E N 3.252 123.457 120.200 0.007 0.000 2.397 36 E HA 0.283 4.633 4.350 -0.000 0.000 0.254 36 E C -0.634 175.947 176.600 -0.033 0.000 1.231 36 E CA -1.028 55.363 56.400 -0.015 0.000 0.954 36 E CB 0.649 30.338 29.700 -0.018 0.000 1.024 36 E HN 0.329 nan 8.360 nan 0.000 0.481 37 V N 1.584 121.447 119.914 -0.084 0.000 2.508 37 V HA 0.208 4.328 4.120 -0.000 0.000 0.281 37 V C 0.941 177.002 176.094 -0.055 0.000 1.041 37 V CA 0.300 62.511 62.300 -0.149 0.000 1.016 37 V CB 0.695 32.321 31.823 -0.329 0.000 0.984 37 V HN 0.751 nan 8.190 nan 0.000 0.478 38 G N 2.894 111.688 108.800 -0.010 0.000 2.614 38 G HA2 0.109 4.068 3.960 -0.000 0.000 0.239 38 G HA3 0.109 4.068 3.960 -0.000 0.000 0.239 38 G C 0.806 175.722 174.900 0.027 0.000 1.240 38 G CA 0.166 45.278 45.100 0.020 0.000 0.842 38 G HN 0.933 nan 8.290 nan 0.000 0.584 39 E N 0.040 120.256 120.200 0.027 0.000 2.097 39 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 39 E C 1.380 178.008 176.600 0.047 0.000 1.000 39 E CA 1.570 57.989 56.400 0.031 0.000 0.804 39 E CB 0.062 29.777 29.700 0.025 0.000 0.740 39 E HN 0.574 nan 8.360 nan 0.000 0.454 40 E N -0.298 119.934 120.200 0.053 0.000 2.463 40 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 40 E C 1.225 177.883 176.600 0.096 0.000 1.041 40 E CA 0.067 56.505 56.400 0.062 0.000 0.879 40 E CB 0.586 30.314 29.700 0.046 0.000 0.997 40 E HN 0.442 nan 8.360 nan 0.000 0.478 41 Q N 0.072 119.947 119.800 0.126 0.000 2.396 41 Q HA 0.173 4.513 4.340 -0.000 0.000 0.209 41 Q C 2.065 178.245 176.000 0.300 0.000 0.906 41 Q CA 0.478 56.417 55.803 0.226 0.000 0.927 41 Q CB 0.291 29.176 28.738 0.246 0.000 1.069 41 Q HN 0.198 nan 8.270 nan 0.000 0.523 42 A N 1.203 124.132 122.820 0.181 0.000 1.986 42 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 42 A C 2.224 179.928 177.584 0.200 0.000 1.171 42 A CA 2.017 54.157 52.037 0.173 0.000 0.640 42 A CB -0.762 18.293 19.000 0.092 0.000 0.811 42 A HN 0.475 nan 8.150 nan 0.000 0.451 43 S N -0.969 114.824 115.700 0.155 0.000 2.359 43 S HA -0.312 4.158 4.470 -0.000 0.000 0.224 43 S C 1.874 176.554 174.600 0.133 0.000 1.035 43 S CA 1.635 59.902 58.200 0.111 0.000 1.018 43 S CB -1.005 62.231 63.200 0.060 0.000 0.876 43 S HN 0.794 nan 8.310 nan 0.000 0.448 44 H N -0.181 118.911 119.070 0.037 0.000 2.421 44 H HA 0.031 4.587 4.556 -0.000 0.000 0.298 44 H C 0.925 176.112 175.328 -0.236 0.000 1.087 44 H CA 1.392 57.371 56.048 -0.115 0.000 1.330 44 H CB -0.072 29.575 29.762 -0.191 0.000 1.388 44 H HN 0.528 nan 8.280 nan 0.000 0.526 45 F N 0.251 120.218 119.950 0.029 0.000 2.765 45 F HA 0.200 4.727 4.527 -0.000 0.000 0.302 45 F C 1.537 177.330 175.800 -0.011 0.000 1.111 45 F CA 0.317 58.265 58.000 -0.087 0.000 1.359 45 F CB 0.455 39.362 39.000 -0.154 0.000 1.097 45 F HN 0.297 nan 8.300 nan 0.000 0.577 49 K N 0.443 120.863 120.400 0.034 0.000 2.097 49 K HA -0.284 4.036 4.320 -0.000 0.000 0.214 49 K C 1.900 178.512 176.600 0.019 0.000 1.052 49 K CA 2.450 58.753 56.287 0.025 0.000 0.932 49 K CB -0.243 32.270 32.500 0.022 0.000 0.716 49 K HN 0.627 nan 8.250 nan 0.000 0.455 50 E N 0.509 120.721 120.200 0.020 0.000 2.047 50 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 50 E C 1.858 178.467 176.600 0.015 0.000 0.987 50 E CA 1.446 57.855 56.400 0.015 0.000 0.799 50 E CB 0.074 29.784 29.700 0.016 0.000 0.752 50 E HN 0.323 nan 8.360 nan 0.000 0.449 51 E N 0.113 120.327 120.200 0.024 0.000 2.150 51 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 51 E C 1.931 178.542 176.600 0.019 0.000 0.985 51 E CA 0.860 57.276 56.400 0.028 0.000 0.814 51 E CB -0.080 29.648 29.700 0.048 0.000 0.752 51 E HN 0.263 nan 8.360 nan 0.000 0.466 52 A N 1.142 123.970 122.820 0.012 0.000 1.898 52 A HA -0.240 4.079 4.320 -0.000 0.000 0.216 52 A C 2.153 179.722 177.584 -0.025 0.000 1.181 52 A CA 1.514 53.542 52.037 -0.016 0.000 0.620 52 A CB -0.430 18.563 19.000 -0.012 0.000 0.819 52 A HN 0.181 nan 8.150 nan 0.000 0.442 53 Q N -0.259 119.534 119.800 -0.011 0.000 2.291 53 Q HA -0.144 4.196 4.340 -0.000 0.000 0.206 53 Q C 1.360 177.350 176.000 -0.018 0.000 0.976 53 Q CA 1.535 57.330 55.803 -0.012 0.000 0.875 53 Q CB -0.047 28.688 28.738 -0.005 0.000 0.927 53 Q HN 0.590 nan 8.270 nan 0.000 0.450 54 E N -0.252 119.938 120.200 -0.016 0.000 2.371 54 E HA 0.126 4.476 4.350 -0.000 0.000 0.194 54 E C -0.062 176.516 176.600 -0.037 0.000 1.012 54 E CA 0.615 57.001 56.400 -0.022 0.000 0.860 54 E CB 0.208 29.901 29.700 -0.013 0.000 0.811 54 E HN 0.397 nan 8.360 nan 0.000 0.502 55 A N 0.728 123.527 122.820 -0.035 0.000 2.282 55 A HA 0.578 4.897 4.320 -0.000 0.000 0.319 55 A C 0.227 177.779 177.584 -0.054 0.000 1.121 55 A CA -0.264 51.746 52.037 -0.046 0.000 0.836 55 A CB 1.056 20.058 19.000 0.002 0.000 1.146 55 A HN -0.014 nan 8.150 nan 0.000 0.494 59 A N 3.570 125.978 122.820 -0.686 0.000 2.556 59 A HA 0.650 4.970 4.320 -0.000 0.000 0.294 59 A C -1.056 176.196 177.584 -0.553 0.000 1.091 59 A CA -0.401 51.375 52.037 -0.435 0.000 0.704 59 A CB 2.291 21.188 19.000 -0.171 0.000 1.300 59 A HN 0.732 nan 8.150 nan 0.000 0.406 60 E N -0.365 119.688 120.200 -0.245 0.000 2.408 60 E HA 0.823 5.173 4.350 -0.000 0.000 0.275 60 E C -1.201 175.412 176.600 0.023 0.000 0.935 60 E CA -0.737 55.539 56.400 -0.206 0.000 0.775 60 E CB 1.977 31.550 29.700 -0.212 0.000 1.277 60 E HN 1.285 nan 8.360 nan 0.000 0.455 61 F N -1.245 118.636 119.950 -0.116 0.000 2.713 61 F HA 0.630 5.156 4.527 -0.001 0.000 0.311 61 F C -1.561 174.223 175.800 -0.027 0.000 1.141 61 F CA -1.019 56.941 58.000 -0.066 0.000 0.939 61 F CB 1.826 40.784 39.000 -0.070 0.000 1.325 61 F HN 0.545 nan 8.300 nan 0.000 0.453 62 E N 1.856 122.189 120.200 0.222 0.000 2.224 62 E HA 0.631 4.981 4.350 -0.000 0.000 0.265 62 E C -1.748 174.968 176.600 0.194 0.000 0.878 62 E CA -1.107 55.362 56.400 0.115 0.000 0.759 62 E CB 2.308 32.054 29.700 0.077 0.000 1.164 62 E HN 0.822 nan 8.360 nan 0.000 0.414 63 V N 2.516 122.518 119.914 0.146 0.000 2.487 63 V HA 0.442 4.562 4.120 -0.000 0.000 0.298 63 V C 0.554 176.635 176.094 -0.021 0.000 1.028 63 V CA -0.853 61.513 62.300 0.111 0.000 0.860 63 V CB 1.127 33.041 31.823 0.151 0.000 0.991 63 V HN 0.981 nan 8.190 nan 0.000 0.427 64 L N 3.727 124.900 121.223 -0.083 0.000 3.858 64 L HA -0.243 4.097 4.340 -0.000 0.000 0.425 64 L C 1.573 178.420 176.870 -0.038 0.000 1.177 64 L CA 0.934 55.699 54.840 -0.126 0.000 0.943 64 L CB -1.442 40.442 42.059 -0.291 0.000 1.861 64 L HN 1.617 nan 8.230 nan 0.000 0.985 65 G N -1.409 107.396 108.800 0.008 0.000 2.159 65 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.256 65 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.256 65 G C 0.141 175.072 174.900 0.052 0.000 0.977 65 G CA 0.419 45.539 45.100 0.034 0.000 0.652 65 G HN 1.125 nan 8.290 nan 0.000 0.531 66 V N -2.880 117.065 119.914 0.052 0.000 2.667 66 V HA 0.858 4.978 4.120 -0.000 0.000 0.308 66 V C 0.110 176.237 176.094 0.056 0.000 1.048 66 V CA -1.479 60.865 62.300 0.073 0.000 0.928 66 V CB 1.988 33.859 31.823 0.081 0.000 1.004 66 V HN 0.303 nan 8.190 nan 0.000 0.444 67 K N 2.492 122.953 120.400 0.101 0.000 2.211 67 K HA 0.723 5.043 4.320 -0.000 0.000 0.275 67 K C -1.252 175.317 176.600 -0.052 0.000 1.024 67 K CA -0.513 55.785 56.287 0.019 0.000 0.887 67 K CB 1.709 34.273 32.500 0.108 0.000 1.084 67 K HN 0.736 nan 8.250 nan 0.000 0.463 68 V N 5.941 125.597 119.914 -0.430 0.000 2.555 68 V HA 0.433 4.553 4.120 -0.000 0.000 0.302 68 V C -0.309 175.410 176.094 -0.625 0.000 1.038 68 V CA -0.900 61.059 62.300 -0.567 0.000 0.887 68 V CB 1.509 32.759 31.823 -0.956 0.000 0.991 68 V HN 0.668 nan 8.190 nan 0.000 0.434 69 L N 4.366 125.341 121.223 -0.414 0.000 2.322 69 L HA 0.923 5.263 4.340 -0.000 0.000 0.269 69 L C -0.219 176.272 176.870 -0.632 0.000 1.012 69 L CA -0.484 54.059 54.840 -0.495 0.000 0.815 69 L CB 1.961 43.820 42.059 -0.332 0.000 1.295 69 L HN 0.915 nan 8.230 nan 0.000 0.438 70 C N -0.582 118.254 119.300 -0.774 0.000 3.320 70 C HA 0.941 5.401 4.460 -0.000 0.000 0.335 70 C C -0.268 174.371 174.990 -0.584 0.000 1.430 70 C CA -0.417 58.199 59.018 -0.672 0.000 1.271 70 C CB 1.302 29.003 27.740 -0.066 0.000 1.609 70 C HN 1.040 nan 8.230 nan 0.000 0.457 71 S N -0.488 115.057 115.700 -0.259 0.000 2.757 71 S HA 0.654 5.124 4.470 -0.000 0.000 0.285 71 S C -1.936 172.626 174.600 -0.064 0.000 1.196 71 S CA -0.477 57.690 58.200 -0.055 0.000 0.856 71 S CB 0.843 64.127 63.200 0.141 0.000 1.212 71 S HN 0.873 nan 8.310 nan 0.000 0.516 72 D N 1.395 121.660 120.400 -0.226 0.000 2.339 72 D HA 0.454 5.094 4.640 -0.000 0.000 0.245 72 D C 1.061 177.066 176.300 -0.490 0.000 1.115 72 D CA 0.022 53.734 54.000 -0.479 0.000 0.917 72 D CB 1.603 41.825 40.800 -0.962 0.000 1.192 72 D HN 0.481 nan 8.370 nan 0.000 0.428 73 S N 1.357 116.865 115.700 -0.319 0.000 2.395 73 S HA -0.049 4.421 4.470 -0.000 0.000 0.225 73 S C 0.512 175.129 174.600 0.028 0.000 1.027 73 S CA 0.592 58.737 58.200 -0.091 0.000 0.965 73 S CB -0.284 62.898 63.200 -0.030 0.000 0.812 73 S HN 0.485 nan 8.310 nan 0.000 0.482 74 F N -0.190 119.813 119.950 0.089 0.000 2.183 74 F HA -0.259 4.268 4.527 -0.000 0.000 0.318 74 F C 1.681 177.526 175.800 0.075 0.000 1.438 74 F CA 1.111 59.170 58.000 0.099 0.000 0.912 74 F CB -1.804 37.284 39.000 0.146 0.000 4.134 74 F HN 0.159 nan 8.300 nan 0.000 0.137 75 G N -0.688 108.284 108.800 0.286 0.000 3.088 75 G HA2 0.258 4.218 3.960 -0.000 0.000 0.217 75 G HA3 0.258 4.218 3.960 -0.000 0.000 0.217 75 G C 1.081 176.053 174.900 0.119 0.000 1.159 75 G CA 0.451 45.645 45.100 0.156 0.000 0.760 75 G HN 0.439 nan 8.290 nan 0.000 0.550 76 R N -0.392 120.194 120.500 0.144 0.000 2.282 76 R HA 0.425 4.765 4.340 -0.000 0.000 0.195 76 R C 0.892 177.237 176.300 0.075 0.000 0.909 76 R CA 0.363 56.528 56.100 0.108 0.000 1.039 76 R CB 0.672 31.052 30.300 0.134 0.000 1.015 76 R HN 0.223 nan 8.270 nan 0.000 0.513 77 A N 1.061 123.922 122.820 0.068 0.000 2.324 77 A HA 0.347 4.667 4.320 -0.000 0.000 0.330 77 A C -0.931 176.668 177.584 0.025 0.000 1.165 77 A CA -0.854 51.206 52.037 0.039 0.000 0.813 77 A CB 0.725 19.742 19.000 0.030 0.000 1.197 77 A HN -0.012 nan 8.150 nan 0.000 0.484 78 D N 1.459 121.867 120.400 0.014 0.000 2.400 78 D HA 0.054 4.693 4.640 -0.000 0.000 0.238 78 D C 0.232 176.536 176.300 0.006 0.000 1.157 78 D CA 0.437 54.443 54.000 0.011 0.000 0.889 78 D CB 0.647 41.449 40.800 0.005 0.000 1.199 78 D HN 0.471 nan 8.370 nan 0.000 0.436 79 K N 1.210 121.620 120.400 0.015 0.000 2.436 79 K HA 0.060 4.379 4.320 -0.000 0.000 0.275 79 K C 0.156 176.763 176.600 0.011 0.000 0.999 79 K CA -0.275 56.026 56.287 0.022 0.000 0.980 79 K CB 0.397 32.916 32.500 0.033 0.000 0.919 79 K HN 0.367 nan 8.250 nan 0.000 0.484 80 I N 4.913 125.493 120.570 0.016 0.000 2.587 80 I HA -0.146 4.024 4.170 -0.000 0.000 0.284 80 I C 0.611 176.742 176.117 0.023 0.000 1.134 80 I CA 0.011 61.313 61.300 0.002 0.000 1.410 80 I CB -0.011 37.999 38.000 0.017 0.000 1.392 80 I HN 0.733 nan 8.210 nan 0.000 0.545 81 N N 4.697 123.398 118.700 0.002 0.000 3.294 81 N HA 0.242 4.981 4.740 -0.000 0.000 0.355 81 N C -0.243 175.265 175.510 -0.004 0.000 1.497 81 N CA -0.879 52.178 53.050 0.012 0.000 0.707 81 N CB 0.043 38.536 38.487 0.011 0.000 1.732 81 N HN 0.463 nan 8.380 nan 0.000 0.640 82 N N -2.341 116.360 118.700 0.000 0.000 2.321 82 N HA 0.261 5.001 4.740 -0.000 0.000 0.242 82 N C 1.002 176.500 175.510 -0.020 0.000 1.141 82 N CA -0.267 52.775 53.050 -0.013 0.000 0.864 82 N CB 0.127 38.620 38.487 0.009 0.000 1.100 82 N HN 0.669 nan 8.380 nan 0.000 0.510 83 G N 0.242 109.029 108.800 -0.022 0.000 2.422 83 G HA2 0.003 3.963 3.960 -0.000 0.000 0.218 83 G HA3 0.003 3.963 3.960 -0.000 0.000 0.218 83 G C 0.394 175.273 174.900 -0.035 0.000 1.146 83 G CA 0.385 45.472 45.100 -0.023 0.000 0.769 83 G HN 0.408 nan 8.290 nan 0.000 0.547 84 I N 1.304 121.843 120.570 -0.053 0.000 2.411 84 I HA 0.286 4.456 4.170 -0.000 0.000 0.284 84 I C -0.570 175.482 176.117 -0.107 0.000 1.012 84 I CA -0.453 60.805 61.300 -0.070 0.000 1.119 84 I CB 2.161 40.119 38.000 -0.071 0.000 1.261 84 I HN -0.068 nan 8.210 nan 0.000 0.448 85 S N 6.394 122.030 115.700 -0.107 0.000 2.713 85 S HA 0.646 5.116 4.470 -0.000 0.000 0.283 85 S C -0.266 174.221 174.600 -0.189 0.000 1.161 85 S CA -0.771 57.336 58.200 -0.156 0.000 0.999 85 S CB 1.613 64.756 63.200 -0.096 0.000 1.039 85 S HN 0.381 nan 8.310 nan 0.000 0.548 86 L N 1.987 123.039 121.223 -0.284 0.000 2.294 86 L HA 0.518 4.858 4.340 -0.000 0.000 0.283 86 L C -0.824 176.026 176.870 -0.034 0.000 1.015 86 L CA -0.393 54.301 54.840 -0.244 0.000 0.831 86 L CB 0.921 42.633 42.059 -0.579 0.000 1.217 86 L HN 0.437 nan 8.230 nan 0.000 0.420 87 L N 5.122 126.359 121.223 0.025 0.000 2.282 87 L HA 0.574 4.914 4.340 -0.000 0.000 0.288 87 L C -0.599 176.365 176.870 0.156 0.000 1.033 87 L CA -0.278 54.626 54.840 0.107 0.000 0.807 87 L CB 1.344 43.447 42.059 0.073 0.000 1.209 87 L HN 0.495 nan 8.230 nan 0.000 0.423 88 I N 4.302 125.005 120.570 0.221 0.000 2.330 88 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 88 I C -0.857 175.426 176.117 0.275 0.000 1.001 88 I CA -0.437 60.991 61.300 0.215 0.000 1.193 88 I CB 1.546 39.653 38.000 0.179 0.000 1.345 88 I HN 0.568 nan 8.210 nan 0.000 0.461 89 D N 6.173 126.723 120.400 0.249 0.000 2.185 89 D HA 0.566 5.205 4.640 -0.000 0.000 0.247 89 D C -1.225 175.234 176.300 0.266 0.000 1.027 89 D CA -0.002 54.147 54.000 0.249 0.000 0.861 89 D CB 1.190 42.119 40.800 0.214 0.000 1.202 89 D HN 0.397 nan 8.370 nan 0.000 0.453 90 Y N 0.156 120.486 120.300 0.051 0.000 2.638 90 Y HA 0.455 5.004 4.550 -0.001 0.000 0.335 90 Y C -1.647 174.282 175.900 0.049 0.000 1.155 90 Y CA -1.299 56.837 58.100 0.060 0.000 1.046 90 Y CB 1.030 39.523 38.460 0.056 0.000 1.303 90 Y HN 0.127 nan 8.280 nan 0.000 0.460 91 D N 1.656 122.112 120.400 0.094 0.000 2.249 91 D HA 0.196 4.836 4.640 -0.000 0.000 0.246 91 D C 1.017 177.329 176.300 0.019 0.000 1.114 91 D CA -0.238 53.790 54.000 0.046 0.000 0.854 91 D CB 2.152 43.107 40.800 0.258 0.000 1.132 91 D HN 0.770 nan 8.370 nan 0.000 0.461 92 V N 2.205 122.017 119.914 -0.170 0.000 2.970 92 V HA -0.021 4.099 4.120 -0.000 0.000 0.260 92 V C 0.938 177.076 176.094 0.074 0.000 1.100 92 V CA 0.959 63.257 62.300 -0.004 0.000 1.122 92 V CB -0.386 31.380 31.823 -0.096 0.000 0.721 92 V HN 0.406 nan 8.190 nan 0.000 0.483 93 N N 1.314 120.054 118.700 0.066 0.000 2.280 93 N HA 0.081 4.820 4.740 -0.000 0.000 0.192 93 N C 0.377 175.943 175.510 0.094 0.000 1.109 93 N CA 0.188 53.284 53.050 0.076 0.000 0.855 93 N CB -0.246 38.283 38.487 0.069 0.000 0.974 93 N HN 0.527 nan 8.380 nan 0.000 0.482 94 N N 1.949 120.723 118.700 0.124 0.000 2.521 94 N HA 0.030 4.770 4.740 -0.000 0.000 0.236 94 N C 1.053 176.634 175.510 0.118 0.000 1.067 94 N CA 0.031 53.151 53.050 0.117 0.000 0.939 94 N CB 0.776 39.346 38.487 0.137 0.000 1.201 94 N HN 0.065 nan 8.380 nan 0.000 0.511 95 K N 2.621 123.073 120.400 0.086 0.000 2.059 95 K HA -0.236 4.084 4.320 -0.000 0.000 0.212 95 K C 0.823 177.464 176.600 0.067 0.000 1.050 95 K CA 1.689 58.020 56.287 0.073 0.000 0.927 95 K CB 0.224 32.756 32.500 0.052 0.000 0.714 95 K HN 0.360 nan 8.250 nan 0.000 0.447 96 E N 0.833 121.068 120.200 0.058 0.000 2.058 96 E HA -0.173 4.176 4.350 -0.000 0.000 0.194 96 E C 1.717 178.342 176.600 0.041 0.000 0.997 96 E CA 1.801 58.227 56.400 0.045 0.000 0.801 96 E CB -0.152 29.572 29.700 0.040 0.000 0.746 96 E HN 0.368 nan 8.360 nan 0.000 0.450 97 D N -0.744 119.694 120.400 0.062 0.000 2.137 97 D HA -0.011 4.629 4.640 -0.000 0.000 0.202 97 D C 1.752 178.039 176.300 -0.022 0.000 0.970 97 D CA 1.345 55.370 54.000 0.041 0.000 0.837 97 D CB -0.382 40.491 40.800 0.121 0.000 0.981 97 D HN 0.194 nan 8.370 nan 0.000 0.475 98 A N 0.976 123.849 122.820 0.089 0.000 1.933 98 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 98 A C 1.775 179.372 177.584 0.023 0.000 1.175 98 A CA 1.808 53.904 52.037 0.098 0.000 0.628 98 A CB -0.495 18.662 19.000 0.262 0.000 0.814 98 A HN 0.040 nan 8.150 nan 0.000 0.444 99 D N -0.101 120.322 120.400 0.037 0.000 2.097 99 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 99 D C 1.983 178.288 176.300 0.008 0.000 0.989 99 D CA 1.184 55.204 54.000 0.032 0.000 0.827 99 D CB -0.107 40.713 40.800 0.034 0.000 0.966 99 D HN 0.225 nan 8.370 nan 0.000 0.456 100 K N 0.445 120.834 120.400 -0.019 0.000 2.057 100 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 100 K C 2.250 178.821 176.600 -0.048 0.000 1.049 100 K CA 0.409 56.681 56.287 -0.025 0.000 0.931 100 K CB -0.804 31.673 32.500 -0.038 0.000 0.714 100 K HN 0.140 nan 8.250 nan 0.000 0.440 101 V N 2.193 122.001 119.914 -0.175 0.000 2.343 101 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 101 V C 2.361 178.416 176.094 -0.065 0.000 1.051 101 V CA 1.601 63.740 62.300 -0.268 0.000 1.036 101 V CB -0.364 31.000 31.823 -0.764 0.000 0.654 101 V HN 0.267 nan 8.190 nan 0.000 0.451 102 E N 0.613 120.830 120.200 0.029 0.000 2.038 102 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 102 E C 2.388 179.068 176.600 0.132 0.000 1.000 102 E CA 1.761 58.261 56.400 0.168 0.000 0.803 102 E CB -0.622 29.174 29.700 0.159 0.000 0.750 102 E HN 0.576 nan 8.360 nan 0.000 0.448 103 A N 0.956 123.821 122.820 0.075 0.000 1.877 103 A HA -0.174 4.145 4.320 -0.000 0.000 0.216 103 A C 2.135 179.722 177.584 0.004 0.000 1.186 103 A CA 1.412 53.469 52.037 0.035 0.000 0.620 103 A CB -0.937 18.078 19.000 0.025 0.000 0.822 103 A HN 0.304 nan 8.150 nan 0.000 0.443 104 F N -0.668 119.214 119.950 -0.114 0.000 2.065 104 F HA -0.295 4.231 4.527 -0.001 0.000 0.298 104 F C 2.172 177.827 175.800 -0.242 0.000 1.112 104 F CA 2.379 60.272 58.000 -0.178 0.000 1.212 104 F CB -0.624 38.272 39.000 -0.173 0.000 0.975 104 F HN 0.364 nan 8.300 nan 0.000 0.476 105 Y N 0.999 121.156 120.300 -0.237 0.000 2.242 105 Y HA -0.169 4.381 4.550 -0.000 0.000 0.291 105 Y C 2.421 178.115 175.900 -0.343 0.000 1.137 105 Y CA 1.992 59.857 58.100 -0.391 0.000 1.181 105 Y CB -0.658 37.653 38.460 -0.248 0.000 0.989 105 Y HN 0.213 nan 8.280 nan 0.000 0.527 106 E N 0.570 120.664 120.200 -0.176 0.000 2.118 106 E HA -0.287 4.063 4.350 -0.000 0.000 0.195 106 E C 2.091 178.494 176.600 -0.328 0.000 0.992 106 E CA 1.925 58.209 56.400 -0.193 0.000 0.804 106 E CB -0.313 29.360 29.700 -0.045 0.000 0.741 106 E HN 0.796 nan 8.360 nan 0.000 0.458 107 Q N -0.940 118.631 119.800 -0.383 0.000 2.432 107 Q HA 0.023 4.363 4.340 -0.000 0.000 0.205 107 Q C 1.818 177.495 176.000 -0.539 0.000 0.945 107 Q CA 0.711 56.281 55.803 -0.388 0.000 0.924 107 Q CB 0.008 28.560 28.738 -0.310 0.000 1.016 107 Q HN 0.344 nan 8.270 nan 0.000 0.503 108 I N 0.920 121.006 120.570 -0.806 0.000 3.081 108 I HA -0.057 4.113 4.170 -0.000 0.000 0.274 108 I C 1.868 177.523 176.117 -0.769 0.000 1.178 108 I CA 0.489 61.220 61.300 -0.948 0.000 1.460 108 I CB 0.228 37.318 38.000 -1.517 0.000 1.137 108 I HN 0.177 nan 8.210 nan 0.000 0.443 109 K N -0.412 119.483 120.400 -0.842 0.000 2.147 109 K HA -0.110 4.209 4.320 -0.000 0.000 0.205 109 K C 0.932 177.327 176.600 -0.342 0.000 1.049 109 K CA 1.686 57.562 56.287 -0.685 0.000 0.936 109 K CB -0.312 31.711 32.500 -0.795 0.000 0.722 109 K HN 0.207 nan 8.250 nan 0.000 0.446 110 D N 0.063 120.296 120.400 -0.279 0.000 2.354 110 D HA -0.024 4.616 4.640 -0.000 0.000 0.209 110 D C -0.061 176.156 176.300 -0.138 0.000 1.015 110 D CA 0.206 54.102 54.000 -0.172 0.000 0.867 110 D CB -0.204 40.503 40.800 -0.154 0.000 0.933 110 D HN 0.320 nan 8.370 nan 0.000 0.520 111 H N 0.872 119.802 119.070 -0.232 0.000 2.897 111 H HA 0.011 4.567 4.556 -0.000 0.000 0.347 111 H C 1.548 176.812 175.328 -0.107 0.000 1.068 111 H CA 0.466 56.410 56.048 -0.174 0.000 1.426 111 H CB 0.931 30.566 29.762 -0.213 0.000 1.410 111 H HN -0.169 nan 8.280 nan 0.000 0.597 112 S N 1.506 116.993 115.700 -0.356 0.000 2.561 112 S HA -0.118 4.351 4.470 -0.000 0.000 0.225 112 S C 1.778 176.398 174.600 0.033 0.000 0.977 112 S CA 0.634 58.749 58.200 -0.142 0.000 0.926 112 S CB -0.237 62.846 63.200 -0.196 0.000 0.769 112 S HN 0.630 nan 8.310 nan 0.000 0.533 113 S N 0.658 116.530 115.700 0.285 0.000 2.524 113 S HA 0.342 4.812 4.470 -0.000 0.000 0.216 113 S C 0.544 175.282 174.600 0.231 0.000 0.987 113 S CA -0.479 57.877 58.200 0.261 0.000 0.909 113 S CB -0.359 63.084 63.200 0.405 0.000 0.781 113 S HN 0.436 nan 8.310 nan 0.000 0.521 114 I N 2.799 123.494 120.570 0.207 0.000 2.304 114 I HA 0.400 4.570 4.170 -0.000 0.000 0.291 114 I C 0.087 176.297 176.117 0.156 0.000 1.018 114 I CA -0.150 61.263 61.300 0.188 0.000 1.260 114 I CB 1.113 39.104 38.000 -0.015 0.000 1.390 114 I HN 0.346 nan 8.210 nan 0.000 0.475 115 E N 7.254 127.592 120.200 0.230 0.000 2.055 115 E HA 0.253 4.603 4.350 -0.000 0.000 0.274 115 E C -0.685 176.071 176.600 0.261 0.000 0.949 115 E CA -0.763 55.753 56.400 0.192 0.000 0.775 115 E CB 1.111 30.909 29.700 0.163 0.000 1.097 115 E HN 0.338 nan 8.360 nan 0.000 0.404 116 I N 4.227 124.925 120.570 0.213 0.000 2.533 116 I HA -0.005 4.165 4.170 -0.000 0.000 0.284 116 I C 1.329 177.587 176.117 0.235 0.000 1.109 116 I CA 0.679 62.139 61.300 0.267 0.000 1.412 116 I CB 0.952 39.073 38.000 0.201 0.000 1.396 116 I HN 0.760 nan 8.210 nan 0.000 0.543 117 E N 5.148 125.509 120.200 0.269 0.000 2.244 117 E HA 0.074 4.424 4.350 -0.000 0.000 0.196 117 E C -0.394 176.316 176.600 0.182 0.000 0.939 117 E CA 0.145 56.663 56.400 0.198 0.000 0.884 117 E CB 0.698 30.510 29.700 0.186 0.000 0.850 117 E HN 0.427 nan 8.360 nan 0.000 0.481 118 L N 1.661 123.018 121.223 0.224 0.000 2.446 118 L HA 0.468 4.807 4.340 -0.000 0.000 0.268 118 L C -2.798 174.216 176.870 0.240 0.000 0.975 118 L CA -2.272 52.685 54.840 0.195 0.000 0.848 118 L CB 1.894 44.059 42.059 0.178 0.000 1.225 118 L HN -0.200 nan 8.230 nan 0.000 0.410 119 P HA -0.005 nan 4.420 nan 0.000 0.264 119 P C -0.847 176.534 177.300 0.135 0.000 1.183 119 P CA 0.114 63.354 63.100 0.233 0.000 0.763 119 P CB 0.118 31.925 31.700 0.180 0.000 0.807 120 F N 3.779 123.548 119.950 -0.303 0.000 2.571 120 F HA 0.317 4.844 4.527 0.000 0.000 0.390 120 F C 0.281 175.945 175.800 -0.226 0.000 1.043 120 F CA 0.112 57.832 58.000 -0.467 0.000 1.164 120 F CB -0.752 37.464 39.000 -1.307 0.000 1.049 120 F HN 0.372 nan 8.300 nan 0.000 0.552 121 A N 5.030 127.597 122.820 -0.420 0.000 2.609 121 A HA 0.421 4.740 4.320 -0.000 0.000 0.291 121 A C -1.173 176.228 177.584 -0.305 0.000 1.096 121 A CA -1.029 50.812 52.037 -0.325 0.000 0.684 121 A CB 0.819 19.750 19.000 -0.115 0.000 1.282 121 A HN 0.500 nan 8.150 nan 0.000 0.412 122 D N 1.883 122.149 120.400 -0.224 0.000 2.458 122 D HA 0.237 4.877 4.640 -0.000 0.000 0.243 122 D C -0.242 176.010 176.300 -0.080 0.000 1.146 122 D CA 0.651 54.556 54.000 -0.158 0.000 0.877 122 D CB 0.757 41.477 40.800 -0.133 0.000 1.176 122 D HN 0.320 nan 8.370 nan 0.000 0.461 123 Q N 1.702 121.472 119.800 -0.049 0.000 2.222 123 Q HA 0.115 4.454 4.340 -0.000 0.000 0.252 123 Q C 0.802 176.810 176.000 0.014 0.000 0.926 123 Q CA -0.668 55.153 55.803 0.028 0.000 0.899 123 Q CB 1.208 29.997 28.738 0.086 0.000 1.250 123 Q HN 0.455 nan 8.270 nan 0.000 0.441 124 F N 1.191 121.079 119.950 -0.104 0.000 2.087 124 F HA -0.236 4.292 4.527 0.002 0.000 0.299 124 F C 1.040 176.618 175.800 -0.369 0.000 1.100 124 F CA 1.824 59.655 58.000 -0.282 0.000 1.226 124 F CB 0.121 38.890 39.000 -0.384 0.000 0.983 124 F HN 0.600 nan 8.300 nan 0.000 0.479 125 W N 0.807 122.143 121.300 0.060 0.000 3.256 125 W HA 0.405 5.065 4.660 -0.000 0.000 0.269 125 W C 0.662 177.133 176.519 -0.080 0.000 1.310 125 W CA 0.717 58.054 57.345 -0.014 0.000 1.673 125 W CB -0.150 29.367 29.460 0.095 0.000 1.115 125 W HN 0.322 nan 8.180 nan 0.000 0.686 126 G N -0.611 108.211 108.800 0.037 0.000 2.375 126 G HA2 0.405 4.365 3.960 -0.000 0.000 0.663 126 G HA3 0.405 4.365 3.960 -0.000 0.000 0.663 126 G C -0.049 174.826 174.900 -0.041 0.000 1.391 126 G CA -0.693 44.387 45.100 -0.032 0.000 0.949 126 G HN 0.806 nan 8.290 nan 0.000 0.646 127 G N -0.070 108.663 108.800 -0.111 0.000 2.750 127 G HA2 0.199 4.159 3.960 -0.000 0.000 0.228 127 G HA3 0.199 4.159 3.960 -0.000 0.000 0.228 127 G C -0.093 174.730 174.900 -0.129 0.000 1.367 127 G CA 0.721 45.723 45.100 -0.164 0.000 0.871 127 G HN 1.168 nan 8.290 nan 0.000 0.560 131 V N 0.468 120.623 119.914 0.402 0.000 2.808 131 V HA 0.871 4.991 4.120 -0.000 0.000 0.308 131 V C -0.786 175.584 176.094 0.459 0.000 1.099 131 V CA -0.693 61.800 62.300 0.322 0.000 0.920 131 V CB 1.289 33.234 31.823 0.203 0.000 1.014 131 V HN 1.311 nan 8.190 nan 0.000 0.425 132 F N 0.487 120.633 119.950 0.328 0.000 2.693 132 F HA 0.849 5.375 4.527 -0.001 0.000 0.309 132 F C -0.686 175.348 175.800 0.391 0.000 1.129 132 F CA -0.748 57.440 58.000 0.314 0.000 0.948 132 F CB 1.801 40.972 39.000 0.286 0.000 1.315 132 F HN 0.275 nan 8.300 nan 0.000 0.447 133 T N 1.650 116.493 114.554 0.482 0.000 2.807 133 T HA 0.425 4.775 4.350 -0.000 0.000 0.279 133 T C -0.820 174.209 174.700 0.549 0.000 0.993 133 T CA -0.530 61.825 62.100 0.425 0.000 0.970 133 T CB 1.304 70.329 68.868 0.263 0.000 0.950 133 T HN 0.791 nan 8.240 nan 0.000 0.441 134 D N 1.571 122.377 120.400 0.677 0.000 2.478 134 D HA 0.184 4.824 4.640 -0.000 0.000 0.274 134 D C 1.334 177.827 176.300 0.321 0.000 1.234 134 D CA -0.782 53.619 54.000 0.668 0.000 1.069 134 D CB 0.642 42.053 40.800 1.018 0.000 1.113 134 D HN 0.483 nan 8.370 nan 0.000 0.571 135 K N -1.023 119.405 120.400 0.047 0.000 2.288 135 K HA -0.140 4.180 4.320 -0.000 0.000 0.201 135 K C 0.895 177.253 176.600 -0.403 0.000 1.048 135 K CA 0.734 56.831 56.287 -0.318 0.000 0.956 135 K CB -0.355 31.731 32.500 -0.691 0.000 0.746 135 K HN 0.449 nan 8.250 nan 0.000 0.461 136 Y N 0.300 120.613 120.300 0.022 0.000 2.490 136 Y HA 0.222 4.771 4.550 -0.000 0.000 0.281 136 Y C 1.499 177.503 175.900 0.174 0.000 1.174 136 Y CA 0.534 58.718 58.100 0.140 0.000 1.295 136 Y CB 0.569 39.226 38.460 0.328 0.000 1.062 136 Y HN 0.403 nan 8.280 nan 0.000 0.522 137 G N -0.436 108.519 108.800 0.258 0.000 2.175 137 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.244 137 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.244 137 G C -0.077 174.925 174.900 0.170 0.000 0.982 137 G CA 0.058 45.270 45.100 0.187 0.000 0.641 137 G HN 0.098 nan 8.290 nan 0.000 0.527 138 V N 1.435 121.496 119.914 0.243 0.000 2.479 138 V HA 0.346 4.465 4.120 -0.000 0.000 0.281 138 V C 1.126 177.238 176.094 0.031 0.000 1.031 138 V CA 0.095 62.434 62.300 0.065 0.000 1.038 138 V CB 1.145 33.001 31.823 0.055 0.000 0.981 138 V HN 0.478 nan 8.190 nan 0.000 0.478 139 R N 3.943 124.370 120.500 -0.122 0.000 2.221 139 R HA 0.359 4.699 4.340 -0.000 0.000 0.327 139 R C -1.099 175.032 176.300 -0.281 0.000 1.033 139 R CA -0.339 55.712 56.100 -0.082 0.000 0.887 139 R CB 0.613 30.894 30.300 -0.032 0.000 1.057 139 R HN 0.700 nan 8.270 nan 0.000 0.455 143 H N 2.030 121.318 119.070 0.363 0.000 2.906 143 H HA 0.543 5.099 4.556 0.000 0.000 0.324 143 H C -0.774 174.592 175.328 0.062 0.000 0.973 143 H CA -0.352 55.837 56.048 0.235 0.000 1.321 143 H CB 2.100 31.942 29.762 0.133 0.000 1.535 143 H HN 0.754 nan 8.280 nan 0.000 0.518 144 G N 3.868 112.446 108.800 -0.370 0.000 2.335 144 G HA2 0.257 4.216 3.960 -0.000 0.000 0.316 144 G HA3 0.257 4.216 3.960 -0.000 0.000 0.316 144 G C -0.769 173.591 174.900 -0.900 0.000 1.129 144 G CA -0.527 43.890 45.100 -1.138 0.000 0.899 144 G HN 0.641 nan 8.290 nan 0.000 0.448 145 Q N 0.730 119.991 119.800 -0.898 0.000 2.226 145 Q HA 0.391 4.731 4.340 -0.000 0.000 0.256 145 Q C -1.269 174.308 176.000 -0.705 0.000 0.962 145 Q CA -0.694 54.644 55.803 -0.775 0.000 0.887 145 Q CB 1.853 30.131 28.738 -0.767 0.000 1.282 145 Q HN 0.486 nan 8.270 nan 0.000 0.449 146 D N 1.823 121.853 120.400 -0.616 0.000 2.408 146 D HA 0.152 4.792 4.640 -0.000 0.000 0.243 146 D C -0.829 175.181 176.300 -0.483 0.000 1.075 146 D CA -0.265 53.474 54.000 -0.436 0.000 0.832 146 D CB 0.771 41.438 40.800 -0.222 0.000 1.162 146 D HN 0.612 nan 8.370 nan 0.000 0.515 147 Y N 1.183 121.458 120.300 -0.042 0.000 2.461 147 Y HA 0.115 4.664 4.550 -0.001 0.000 0.277 147 Y C 1.170 177.063 175.900 -0.012 0.000 1.182 147 Y CA -0.045 58.041 58.100 -0.023 0.000 1.276 147 Y CB 0.252 38.699 38.460 -0.022 0.000 1.087 147 Y HN 0.161 nan 8.280 nan 0.000 0.519 148 T N 1.889 116.478 114.554 0.058 0.000 2.834 148 T HA 0.340 4.690 4.350 -0.000 0.000 0.298 148 T C 0.517 175.240 174.700 0.038 0.000 0.966 148 T CA -0.386 61.740 62.100 0.042 0.000 1.141 148 T CB 0.433 69.307 68.868 0.011 0.000 0.905 148 T HN 0.354 nan 8.240 nan 0.000 0.535 149 A N 4.478 127.323 122.820 0.043 0.000 2.515 149 A HA 0.198 4.517 4.320 -0.000 0.000 0.263 149 A C 1.515 179.118 177.584 0.032 0.000 1.096 149 A CA -0.231 51.828 52.037 0.036 0.000 0.769 149 A CB -0.511 18.508 19.000 0.032 0.000 1.040 149 A HN 0.979 nan 8.150 nan 0.000 0.505 150 I N 1.198 121.792 120.570 0.040 0.000 2.264 150 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 150 I C 1.350 177.497 176.117 0.051 0.000 1.111 150 I CA 1.764 63.098 61.300 0.057 0.000 1.382 150 I CB -0.387 37.675 38.000 0.104 0.000 1.060 150 I HN 1.032 nan 8.210 nan 0.000 0.418 151 Q N 0.000 119.825 119.800 0.041 0.000 2.315 151 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 151 Q CA 0.000 55.822 55.803 0.031 0.000 1.022 151 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 151 Q HN 0.000 nan 8.270 nan 0.000 0.481