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 2gjz_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPLS LPVSLGDQAS IScRSSSNGN TYLEWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKINRVEA EDLGVYYcFQ GSHLPPTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.583 176.600 -0.029 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 1 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 2 L N 2.287 123.485 121.223 -0.042 0.000 2.297 2 L HA 0.422 4.762 4.340 -0.000 0.000 0.277 2 L C -0.752 176.087 176.870 -0.052 0.000 1.040 2 L CA -0.958 53.843 54.840 -0.065 0.000 0.867 2 L CB 0.782 42.781 42.059 -0.100 0.000 1.244 2 L HN -0.088 nan 8.230 nan 0.000 0.433 3 V N 5.218 125.114 119.914 -0.029 0.000 2.488 3 V HA 0.252 4.372 4.120 -0.000 0.000 0.277 3 V C 0.499 176.594 176.094 0.001 0.000 1.046 3 V CA -0.236 62.061 62.300 -0.004 0.000 0.986 3 V CB 1.196 33.025 31.823 0.009 0.000 0.989 3 V HN 0.594 nan 8.190 nan 0.000 0.475 4 M N 4.890 124.498 119.600 0.013 0.000 2.180 4 M HA 0.377 4.857 4.480 -0.000 0.000 0.350 4 M C 0.017 176.357 176.300 0.066 0.000 1.125 4 M CA -0.238 55.078 55.300 0.027 0.000 1.031 4 M CB 1.359 33.959 32.600 -0.000 0.000 1.623 4 M HN 0.751 nan 8.290 nan 0.000 0.451 5 T N 1.134 115.734 114.554 0.076 0.000 2.791 5 T HA 0.566 4.916 4.350 -0.000 0.000 0.288 5 T C -0.169 174.600 174.700 0.114 0.000 0.999 5 T CA -0.852 61.301 62.100 0.088 0.000 0.952 5 T CB 1.414 70.324 68.868 0.069 0.000 0.938 5 T HN 0.581 nan 8.240 nan 0.000 0.444 6 Q N 2.215 122.094 119.800 0.133 0.000 2.243 6 Q HA 0.577 4.917 4.340 -0.000 0.000 0.252 6 Q C 0.053 176.131 176.000 0.130 0.000 0.909 6 Q CA -0.668 55.234 55.803 0.166 0.000 0.922 6 Q CB 1.489 30.346 28.738 0.199 0.000 1.215 6 Q HN 0.913 nan 8.270 nan 0.000 0.427 7 T N -0.724 113.910 114.554 0.132 0.000 2.906 7 T HA 0.669 5.019 4.350 -0.000 0.000 0.295 7 T C -2.674 172.079 174.700 0.087 0.000 1.061 7 T CA -2.056 60.100 62.100 0.093 0.000 1.000 7 T CB 1.890 70.800 68.868 0.070 0.000 1.103 7 T HN 0.272 nan 8.240 nan 0.000 0.486 8 P HA 0.378 nan 4.420 nan 0.000 0.279 8 P C 0.854 178.186 177.300 0.053 0.000 1.282 8 P CA -0.833 62.295 63.100 0.047 0.000 0.788 8 P CB 1.067 32.786 31.700 0.031 0.000 1.139 9 L N -1.201 120.046 121.223 0.040 0.000 2.109 9 L HA 0.007 4.347 4.340 -0.000 0.000 0.207 9 L C 1.462 178.352 176.870 0.032 0.000 1.086 9 L CA 1.492 56.353 54.840 0.035 0.000 0.760 9 L CB -0.433 41.639 42.059 0.021 0.000 0.910 9 L HN 0.399 nan 8.230 nan 0.000 0.437 10 S N -0.262 115.456 115.700 0.030 0.000 2.614 10 S HA 0.497 4.967 4.470 -0.000 0.000 0.288 10 S C -1.194 173.431 174.600 0.043 0.000 1.137 10 S CA -0.652 57.570 58.200 0.038 0.000 0.992 10 S CB 1.682 64.895 63.200 0.022 0.000 1.026 10 S HN 0.046 nan 8.310 nan 0.000 0.486 11 L N 7.036 128.291 121.223 0.054 0.000 2.324 11 L HA 0.640 4.980 4.340 -0.000 0.000 0.274 11 L C -2.490 174.414 176.870 0.056 0.000 1.012 11 L CA -1.825 53.039 54.840 0.040 0.000 0.859 11 L CB 1.530 43.596 42.059 0.012 0.000 1.224 11 L HN 0.430 nan 8.230 nan 0.000 0.429 12 P HA 0.164 nan 4.420 nan 0.000 0.276 12 P C -1.078 176.255 177.300 0.055 0.000 1.235 12 P CA 0.035 63.192 63.100 0.095 0.000 0.772 12 P CB 1.804 33.580 31.700 0.126 0.000 0.871 13 V N 2.953 122.892 119.914 0.042 0.000 2.888 13 V HA 0.306 4.426 4.120 -0.000 0.000 0.309 13 V C -0.294 175.796 176.094 -0.007 0.000 1.114 13 V CA -0.547 61.756 62.300 0.005 0.000 0.940 13 V CB 2.496 34.305 31.823 -0.024 0.000 1.021 13 V HN 0.504 nan 8.190 nan 0.000 0.426 14 S N 5.109 120.798 115.700 -0.017 0.000 2.580 14 S HA 0.471 4.941 4.470 -0.000 0.000 0.274 14 S C -0.181 174.395 174.600 -0.041 0.000 1.329 14 S CA -0.242 57.940 58.200 -0.031 0.000 1.036 14 S CB 1.008 64.192 63.200 -0.026 0.000 0.919 14 S HN 0.666 nan 8.310 nan 0.000 0.515 15 L N 2.973 124.167 121.223 -0.048 0.000 2.477 15 L HA 0.374 4.714 4.340 -0.000 0.000 0.272 15 L C 1.314 178.157 176.870 -0.044 0.000 1.157 15 L CA 1.042 55.854 54.840 -0.046 0.000 0.889 15 L CB -0.045 41.985 42.059 -0.048 0.000 1.158 15 L HN 1.026 nan 8.230 nan 0.000 0.473 16 G N 2.164 110.934 108.800 -0.049 0.000 2.213 16 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.236 16 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.236 16 G C 0.261 175.127 174.900 -0.058 0.000 0.991 16 G CA 0.110 45.179 45.100 -0.051 0.000 0.629 16 G HN 0.601 nan 8.290 nan 0.000 0.517 17 D N 0.062 120.428 120.400 -0.058 0.000 2.398 17 D HA 0.509 5.149 4.640 -0.000 0.000 0.264 17 D C 0.644 176.893 176.300 -0.084 0.000 1.263 17 D CA 0.037 54.001 54.000 -0.061 0.000 1.037 17 D CB 0.264 41.036 40.800 -0.048 0.000 1.101 17 D HN 0.290 nan 8.370 nan 0.000 0.551 18 Q N -0.166 119.584 119.800 -0.084 0.000 2.293 18 Q HA 0.612 4.952 4.340 -0.000 0.000 0.261 18 Q C -1.629 174.302 176.000 -0.115 0.000 0.960 18 Q CA -0.838 54.899 55.803 -0.111 0.000 0.882 18 Q CB 1.537 30.216 28.738 -0.097 0.000 1.275 18 Q HN 0.444 nan 8.270 nan 0.000 0.445 19 A N 2.553 125.277 122.820 -0.159 0.000 2.337 19 A HA 0.661 4.981 4.320 -0.000 0.000 0.329 19 A C -0.954 176.514 177.584 -0.193 0.000 1.146 19 A CA -0.494 51.444 52.037 -0.166 0.000 0.800 19 A CB 1.893 20.773 19.000 -0.199 0.000 1.220 19 A HN 0.550 nan 8.150 nan 0.000 0.472 20 S N 1.699 117.303 115.700 -0.160 0.000 2.776 20 S HA 0.615 5.085 4.470 -0.000 0.000 0.284 20 S C -1.119 173.402 174.600 -0.133 0.000 1.160 20 S CA -0.397 57.712 58.200 -0.151 0.000 1.051 20 S CB 0.014 63.156 63.200 -0.096 0.000 1.037 20 S HN 0.529 nan 8.310 nan 0.000 0.485 21 I N 4.141 124.598 120.570 -0.188 0.000 2.433 21 I HA 0.471 4.641 4.170 -0.000 0.000 0.292 21 I C 0.082 176.204 176.117 0.008 0.000 1.001 21 I CA -0.507 60.720 61.300 -0.122 0.000 1.119 21 I CB 2.268 40.116 38.000 -0.254 0.000 1.289 21 I HN 0.657 nan 8.210 nan 0.000 0.438 22 S N 4.536 120.329 115.700 0.154 0.000 2.568 22 S HA 0.694 5.164 4.470 -0.000 0.000 0.302 22 S C -0.871 173.958 174.600 0.382 0.000 1.082 22 S CA -0.751 57.610 58.200 0.268 0.000 1.009 22 S CB 2.054 65.345 63.200 0.152 0.000 1.069 22 S HN 0.725 nan 8.310 nan 0.000 0.500 23 c N 2.373 121.234 118.600 0.434 0.000 2.482 23 c HA 0.730 5.300 4.570 -0.000 0.000 0.317 23 c C -0.760 173.507 174.090 0.294 0.000 1.197 23 c CA -0.423 56.100 56.329 0.324 0.000 1.432 23 c CB 0.679 43.308 42.510 0.198 0.000 2.062 23 c HN 1.053 nan 8.230 nan 0.000 0.471 24 R N 3.354 123.970 120.500 0.194 0.000 2.599 24 R HA 0.613 4.953 4.340 -0.000 0.000 0.295 24 R C -0.458 175.921 176.300 0.132 0.000 0.963 24 R CA -0.207 55.986 56.100 0.156 0.000 0.883 24 R CB 2.201 32.553 30.300 0.086 0.000 1.171 24 R HN 0.865 nan 8.270 nan 0.000 0.450 25 S N -0.014 115.773 115.700 0.145 0.000 2.541 25 S HA 0.081 4.551 4.470 -0.000 0.000 0.283 25 S C 1.120 175.740 174.600 0.032 0.000 1.196 25 S CA -0.718 57.531 58.200 0.080 0.000 1.062 25 S CB 1.813 65.074 63.200 0.101 0.000 1.009 25 S HN 0.705 nan 8.310 nan 0.000 0.502 26 S N 1.290 116.992 115.700 0.003 0.000 2.507 26 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 26 S C 1.193 175.776 174.600 -0.028 0.000 0.988 26 S CA 0.831 59.026 58.200 -0.010 0.000 0.944 26 S CB -0.661 62.530 63.200 -0.015 0.000 0.762 26 S HN 1.386 nan 8.310 nan 0.000 0.526 27 S N -0.830 114.903 115.700 0.055 0.000 2.648 27 S HA 0.247 4.717 4.470 -0.000 0.000 0.270 27 S C 0.335 174.956 174.600 0.034 0.000 1.034 27 S CA -0.529 57.697 58.200 0.043 0.000 1.376 27 S CB -0.564 62.658 63.200 0.037 0.000 1.227 27 S HN 0.309 nan 8.310 nan 0.000 0.676 28 N N 2.298 121.021 118.700 0.039 0.000 2.413 28 N HA 0.268 5.008 4.740 -0.000 0.000 0.207 28 N C 1.492 177.019 175.510 0.029 0.000 1.206 28 N CA 0.920 53.992 53.050 0.037 0.000 0.832 28 N CB 0.072 38.589 38.487 0.051 0.000 1.037 28 N HN 0.753 nan 8.380 nan 0.000 0.467 29 G N 0.571 109.386 108.800 0.025 0.000 2.530 29 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.247 29 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.247 29 G C 0.426 175.321 174.900 -0.007 0.000 1.067 29 G CA 0.570 45.678 45.100 0.013 0.000 0.650 29 G HN 0.468 nan 8.290 nan 0.000 0.531 30 N N 0.535 119.220 118.700 -0.024 0.000 2.416 30 N HA 0.479 5.219 4.740 -0.000 0.000 0.246 30 N C 0.105 175.523 175.510 -0.153 0.000 1.260 30 N CA 1.405 54.375 53.050 -0.133 0.000 0.897 30 N CB 0.899 39.299 38.487 -0.146 0.000 1.110 30 N HN 0.396 nan 8.380 nan 0.000 0.439 31 T N 1.095 115.451 114.554 -0.330 0.000 3.170 31 T HA 0.306 4.656 4.350 -0.000 0.000 0.315 31 T C -1.790 172.716 174.700 -0.323 0.000 0.967 31 T CA -0.543 61.447 62.100 -0.183 0.000 1.024 31 T CB -0.221 68.658 68.868 0.018 0.000 1.018 31 T HN 0.334 nan 8.240 nan 0.000 0.449 32 Y N 4.996 125.271 120.300 -0.041 0.000 2.804 32 Y HA 0.622 5.171 4.550 -0.000 0.000 0.330 32 Y C -0.038 175.774 175.900 -0.148 0.000 1.092 32 Y CA -0.871 57.194 58.100 -0.058 0.000 1.315 32 Y CB 0.856 39.286 38.460 -0.051 0.000 1.188 32 Y HN 0.557 nan 8.280 nan 0.000 0.512 33 L N 4.901 126.063 121.223 -0.101 0.000 2.381 33 L HA 0.554 4.894 4.340 -0.000 0.000 0.274 33 L C -0.913 175.867 176.870 -0.150 0.000 0.988 33 L CA -0.417 54.254 54.840 -0.282 0.000 0.824 33 L CB 1.111 42.768 42.059 -0.669 0.000 1.263 33 L HN 0.478 nan 8.230 nan 0.000 0.410 34 E N 3.081 123.229 120.200 -0.086 0.000 2.277 34 E HA 0.345 4.695 4.350 -0.000 0.000 0.266 34 E C -1.846 174.672 176.600 -0.136 0.000 0.901 34 E CA -0.766 55.618 56.400 -0.027 0.000 0.782 34 E CB 1.489 31.228 29.700 0.066 0.000 1.228 34 E HN 0.516 nan 8.360 nan 0.000 0.424 35 W N 1.228 122.498 121.300 -0.050 0.000 2.417 35 W HA 0.385 5.045 4.660 -0.000 0.000 0.315 35 W C -0.923 175.523 176.519 -0.122 0.000 1.045 35 W CA -0.575 56.809 57.345 0.065 0.000 1.221 35 W CB 1.070 30.604 29.460 0.124 0.000 1.309 35 W HN 0.423 nan 8.180 nan 0.000 0.453 36 Y N 3.160 123.737 120.300 0.462 0.000 2.420 36 Y HA 0.589 5.139 4.550 -0.000 0.000 0.334 36 Y C -0.185 175.884 175.900 0.282 0.000 1.094 36 Y CA -1.241 57.039 58.100 0.301 0.000 1.126 36 Y CB 1.362 39.963 38.460 0.236 0.000 1.217 36 Y HN 0.166 nan 8.280 nan 0.000 0.462 37 L N 2.966 124.322 121.223 0.222 0.000 2.341 37 L HA 0.500 4.840 4.340 -0.000 0.000 0.278 37 L C -1.008 175.865 176.870 0.004 0.000 1.005 37 L CA -0.669 54.129 54.840 -0.071 0.000 0.818 37 L CB 1.792 43.717 42.059 -0.225 0.000 1.259 37 L HN 0.716 nan 8.230 nan 0.000 0.418 38 Q N 4.285 124.072 119.800 -0.023 0.000 2.357 38 Q HA 0.400 4.740 4.340 -0.000 0.000 0.266 38 Q C -1.070 174.910 176.000 -0.033 0.000 1.021 38 Q CA -0.621 55.194 55.803 0.020 0.000 0.784 38 Q CB 1.126 29.930 28.738 0.110 0.000 1.243 38 Q HN 0.653 nan 8.270 nan 0.000 0.465 39 K N 3.788 124.173 120.400 -0.025 0.000 2.154 39 K HA 0.345 4.665 4.320 -0.000 0.000 0.264 39 K C -2.413 174.190 176.600 0.005 0.000 1.008 39 K CA -1.790 54.488 56.287 -0.015 0.000 0.937 39 K CB 0.508 33.007 32.500 -0.002 0.000 1.002 39 K HN 0.418 nan 8.250 nan 0.000 0.469 40 P HA -0.074 nan 4.420 nan 0.000 0.261 40 P C 0.399 177.708 177.300 0.016 0.000 1.183 40 P CA 0.924 64.037 63.100 0.022 0.000 0.761 40 P CB 0.362 32.080 31.700 0.030 0.000 0.785 41 G N 1.428 110.236 108.800 0.014 0.000 2.162 41 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.260 41 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.260 41 G C 0.050 174.950 174.900 0.001 0.000 0.976 41 G CA -0.183 44.922 45.100 0.007 0.000 0.655 41 G HN 0.572 nan 8.290 nan 0.000 0.533 42 Q N -0.298 119.502 119.800 -0.000 0.000 2.445 42 Q HA 0.633 4.973 4.340 -0.000 0.000 0.281 42 Q C -0.187 175.805 176.000 -0.013 0.000 1.101 42 Q CA -0.589 55.212 55.803 -0.004 0.000 0.833 42 Q CB 1.811 30.550 28.738 0.002 0.000 1.416 42 Q HN 0.224 nan 8.270 nan 0.000 0.451 43 S N 1.867 117.558 115.700 -0.016 0.000 2.592 43 S HA 0.337 4.807 4.470 -0.000 0.000 0.271 43 S C -2.223 172.367 174.600 -0.016 0.000 1.326 43 S CA -0.856 57.326 58.200 -0.031 0.000 1.024 43 S CB 0.216 63.398 63.200 -0.029 0.000 0.921 43 S HN 0.330 nan 8.310 nan 0.000 0.527 44 P HA 0.182 nan 4.420 nan 0.000 0.269 44 P C -0.694 176.661 177.300 0.091 0.000 1.215 44 P CA -0.259 62.855 63.100 0.024 0.000 0.780 44 P CB 0.291 31.944 31.700 -0.078 0.000 0.898 45 K N 1.524 122.023 120.400 0.165 0.000 2.464 45 K HA 0.545 4.865 4.320 -0.000 0.000 0.253 45 K C -1.361 175.315 176.600 0.127 0.000 0.933 45 K CA -1.190 55.182 56.287 0.141 0.000 0.801 45 K CB 1.305 33.849 32.500 0.074 0.000 1.271 45 K HN 0.151 nan 8.250 nan 0.000 0.430 46 L N 4.196 125.394 121.223 -0.042 0.000 2.360 46 L HA 0.190 4.530 4.340 -0.000 0.000 0.276 46 L C 0.096 176.869 176.870 -0.161 0.000 1.121 46 L CA 0.042 54.642 54.840 -0.399 0.000 0.845 46 L CB 0.306 41.961 42.059 -0.673 0.000 1.143 46 L HN 0.924 nan 8.230 nan 0.000 0.452 47 L N 5.112 126.252 121.223 -0.139 0.000 2.347 47 L HA 0.292 4.632 4.340 -0.000 0.000 0.196 47 L C -0.076 176.853 176.870 0.098 0.000 1.072 47 L CA 0.130 54.955 54.840 -0.025 0.000 0.817 47 L CB 0.110 42.118 42.059 -0.085 0.000 1.029 47 L HN 0.427 nan 8.230 nan 0.000 0.478 48 I N -0.617 120.020 120.570 0.112 0.000 2.533 48 I HA 0.129 4.299 4.170 -0.000 0.000 0.290 48 I C -0.145 176.059 176.117 0.144 0.000 1.056 48 I CA -0.492 60.902 61.300 0.156 0.000 1.057 48 I CB 1.630 39.791 38.000 0.267 0.000 1.240 48 I HN 0.166 nan 8.210 nan 0.000 0.423 49 Y N 3.301 123.641 120.300 0.067 0.000 2.526 49 Y HA 0.435 4.985 4.550 -0.000 0.000 0.265 49 Y C 0.811 176.741 175.900 0.049 0.000 1.092 49 Y CA -0.214 57.904 58.100 0.030 0.000 1.277 49 Y CB 0.537 39.016 38.460 0.032 0.000 1.228 49 Y HN 0.422 nan 8.280 nan 0.000 0.507 50 K N 1.582 121.877 120.400 -0.176 0.000 2.954 50 K HA 0.465 4.785 4.320 -0.000 0.000 0.171 50 K C -0.050 176.491 176.600 -0.099 0.000 1.079 50 K CA 0.080 56.309 56.287 -0.096 0.000 0.908 50 K CB 0.675 33.120 32.500 -0.092 0.000 1.142 50 K HN 0.194 nan 8.250 nan 0.000 0.613 51 V N -0.434 119.457 119.914 -0.039 0.000 0.497 51 V HA -0.463 3.657 4.120 -0.000 0.000 0.092 51 V C 0.951 177.111 176.094 0.110 0.000 2.331 51 V CA 2.486 64.827 62.300 0.068 0.000 3.613 51 V CB -1.572 30.328 31.823 0.130 0.000 0.899 51 V HN 0.750 nan 8.190 nan 0.000 0.942 52 S N -1.504 114.193 115.700 -0.005 0.000 2.847 52 S HA 0.331 4.801 4.470 -0.000 0.000 0.254 52 S C -0.070 174.468 174.600 -0.104 0.000 1.039 52 S CA 0.240 58.435 58.200 -0.009 0.000 1.113 52 S CB 0.129 63.334 63.200 0.009 0.000 1.092 52 S HN 0.741 nan 8.310 nan 0.000 0.620 53 N N 1.931 120.461 118.700 -0.283 0.000 2.438 53 N HA 0.410 5.150 4.740 -0.000 0.000 0.282 53 N C -0.605 174.707 175.510 -0.331 0.000 1.037 53 N CA -0.497 52.269 53.050 -0.473 0.000 0.942 53 N CB 0.816 38.585 38.487 -1.197 0.000 1.136 53 N HN 0.180 nan 8.380 nan 0.000 0.481 54 R N 1.667 122.123 120.500 -0.074 0.000 2.389 54 R HA 0.188 4.528 4.340 -0.000 0.000 0.295 54 R C -0.434 176.053 176.300 0.313 0.000 1.075 54 R CA -0.420 55.741 56.100 0.101 0.000 1.005 54 R CB 0.411 30.764 30.300 0.089 0.000 0.987 54 R HN 0.442 nan 8.270 nan 0.000 0.452 55 F N 1.961 122.049 119.950 0.230 0.000 2.450 55 F HA 0.049 4.576 4.527 0.001 0.000 0.339 55 F C 0.410 176.275 175.800 0.109 0.000 1.146 55 F CA -0.473 57.670 58.000 0.238 0.000 1.267 55 F CB 0.760 39.842 39.000 0.135 0.000 1.178 55 F HN 0.546 nan 8.300 nan 0.000 0.585 56 S N 2.533 117.735 115.700 -0.829 0.000 2.552 56 S HA 0.383 4.853 4.470 -0.000 0.000 0.289 56 S C 0.991 175.359 174.600 -0.386 0.000 1.304 56 S CA -0.069 57.793 58.200 -0.564 0.000 1.063 56 S CB 0.341 63.164 63.200 -0.628 0.000 0.848 56 S HN 1.828 nan 8.310 nan 0.000 0.499 57 G N 1.098 109.796 108.800 -0.171 0.000 2.199 57 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.254 57 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.254 57 G C 0.035 174.921 174.900 -0.023 0.000 0.982 57 G CA -0.075 44.976 45.100 -0.081 0.000 0.632 57 G HN 1.152 nan 8.290 nan 0.000 0.529 58 V N 3.510 123.417 119.914 -0.013 0.000 2.461 58 V HA 0.454 4.573 4.120 -0.000 0.000 0.275 58 V C -1.097 175.044 176.094 0.077 0.000 1.047 58 V CA -1.238 61.066 62.300 0.007 0.000 0.955 58 V CB 1.210 33.028 31.823 -0.009 0.000 0.988 58 V HN 0.257 nan 8.190 nan 0.000 0.471 59 P HA 0.157 nan 4.420 nan 0.000 0.271 59 P C 0.025 177.453 177.300 0.214 0.000 1.218 59 P CA -0.336 62.873 63.100 0.181 0.000 0.780 59 P CB 0.605 32.435 31.700 0.217 0.000 0.901 60 D N 1.668 122.140 120.400 0.120 0.000 2.392 60 D HA -0.177 4.463 4.640 -0.000 0.000 0.228 60 D C 1.312 177.654 176.300 0.070 0.000 1.003 60 D CA 0.698 54.752 54.000 0.091 0.000 0.917 60 D CB -0.537 40.292 40.800 0.048 0.000 0.890 60 D HN 0.483 nan 8.370 nan 0.000 0.532 61 R N -0.425 120.111 120.500 0.060 0.000 2.307 61 R HA 0.062 4.402 4.340 -0.000 0.000 0.199 61 R C -0.205 175.984 176.300 -0.185 0.000 1.000 61 R CA 0.086 56.141 56.100 -0.075 0.000 1.023 61 R CB -0.517 29.704 30.300 -0.132 0.000 0.908 61 R HN 0.084 nan 8.270 nan 0.000 0.473 62 F N 2.277 122.207 119.950 -0.032 0.000 2.405 62 F HA 0.272 4.799 4.527 -0.000 0.000 0.355 62 F C 0.157 175.920 175.800 -0.062 0.000 1.121 62 F CA -0.369 57.597 58.000 -0.057 0.000 1.112 62 F CB 1.680 40.672 39.000 -0.014 0.000 1.126 62 F HN 0.030 nan 8.300 nan 0.000 0.481 63 S N 1.614 117.343 115.700 0.047 0.000 2.548 63 S HA 0.857 5.327 4.470 -0.000 0.000 0.276 63 S C -0.571 174.006 174.600 -0.038 0.000 1.129 63 S CA -0.988 57.221 58.200 0.013 0.000 0.931 63 S CB 1.656 64.852 63.200 -0.007 0.000 1.068 63 S HN 0.838 nan 8.310 nan 0.000 0.480 64 G N 0.886 109.694 108.800 0.014 0.000 2.416 64 G HA2 0.691 4.651 3.960 -0.000 0.000 0.329 64 G HA3 0.691 4.651 3.960 -0.000 0.000 0.329 64 G C -0.440 174.535 174.900 0.124 0.000 1.173 64 G CA -0.585 44.560 45.100 0.074 0.000 0.929 64 G HN 1.278 nan 8.290 nan 0.000 0.475 65 S N -0.052 115.749 115.700 0.170 0.000 2.806 65 S HA 0.986 5.456 4.470 -0.000 0.000 0.306 65 S C -0.077 174.669 174.600 0.242 0.000 1.167 65 S CA -0.278 58.016 58.200 0.157 0.000 0.847 65 S CB 1.886 65.129 63.200 0.071 0.000 1.216 65 S HN 2.398 nan 8.310 nan 0.000 0.532 66 G N -0.277 108.600 108.800 0.128 0.000 2.326 66 G HA2 0.373 4.333 3.960 -0.000 0.000 0.413 66 G HA3 0.373 4.333 3.960 -0.000 0.000 0.413 66 G C -0.256 174.552 174.900 -0.154 0.000 1.444 66 G CA -0.019 45.052 45.100 -0.048 0.000 1.002 66 G HN 0.829 nan 8.290 nan 0.000 0.649 67 S N -0.852 114.606 115.700 -0.404 0.000 2.696 67 S HA 0.543 5.013 4.470 -0.000 0.000 0.172 67 S C 1.930 176.393 174.600 -0.228 0.000 0.767 67 S CA 1.445 59.503 58.200 -0.238 0.000 0.856 67 S CB 0.142 63.231 63.200 -0.185 0.000 0.782 67 S HN 1.696 nan 8.310 nan 0.000 0.582 68 G N 0.109 108.740 108.800 -0.282 0.000 2.775 68 G HA2 0.118 4.078 3.960 -0.000 0.000 0.198 68 G HA3 0.118 4.078 3.960 -0.000 0.000 0.198 68 G C 1.134 175.988 174.900 -0.076 0.000 1.121 68 G CA 0.884 45.932 45.100 -0.086 0.000 0.686 68 G HN 0.588 nan 8.290 nan 0.000 0.782 69 T N -2.479 111.942 114.554 -0.222 0.000 2.975 69 T HA 0.254 4.604 4.350 -0.000 0.000 0.257 69 T C -0.359 174.190 174.700 -0.251 0.000 1.003 69 T CA -0.035 62.003 62.100 -0.104 0.000 0.932 69 T CB 0.743 69.586 68.868 -0.041 0.000 1.087 69 T HN -0.058 nan 8.240 nan 0.000 0.512 70 D N 1.231 121.280 120.400 -0.584 0.000 2.381 70 D HA 0.553 5.193 4.640 -0.000 0.000 0.235 70 D C -1.307 174.568 176.300 -0.709 0.000 1.068 70 D CA -0.271 53.472 54.000 -0.428 0.000 0.832 70 D CB 1.205 41.869 40.800 -0.226 0.000 1.101 70 D HN 0.277 nan 8.370 nan 0.000 0.515 71 F N 0.305 120.328 119.950 0.121 0.000 2.563 71 F HA 0.481 5.008 4.527 -0.000 0.000 0.316 71 F C 0.640 176.620 175.800 0.301 0.000 1.076 71 F CA -0.870 57.252 58.000 0.204 0.000 0.921 71 F CB 2.227 41.357 39.000 0.216 0.000 1.209 71 F HN -0.006 nan 8.300 nan 0.000 0.462 72 T N 0.488 115.312 114.554 0.450 0.000 2.886 72 T HA 0.673 5.023 4.350 -0.000 0.000 0.292 72 T C -1.456 173.274 174.700 0.050 0.000 1.012 72 T CA -0.746 61.503 62.100 0.248 0.000 0.982 72 T CB 1.674 70.588 68.868 0.077 0.000 1.018 72 T HN 0.549 nan 8.240 nan 0.000 0.451 73 L N 2.101 123.056 121.223 -0.448 0.000 2.289 73 L HA 0.687 5.027 4.340 -0.000 0.000 0.285 73 L C -0.386 176.219 176.870 -0.442 0.000 1.049 73 L CA -0.217 54.151 54.840 -0.787 0.000 0.804 73 L CB 0.944 42.018 42.059 -1.643 0.000 1.195 73 L HN 0.764 nan 8.230 nan 0.000 0.428 74 K N 5.797 126.011 120.400 -0.310 0.000 2.323 74 K HA 0.611 4.931 4.320 -0.000 0.000 0.259 74 K C -1.317 175.104 176.600 -0.298 0.000 0.947 74 K CA -0.339 55.797 56.287 -0.250 0.000 0.819 74 K CB 1.607 34.012 32.500 -0.159 0.000 1.109 74 K HN 0.547 nan 8.250 nan 0.000 0.429 75 I N 2.884 123.240 120.570 -0.357 0.000 2.382 75 I HA 0.266 4.436 4.170 -0.000 0.000 0.286 75 I C -0.161 175.743 176.117 -0.354 0.000 1.002 75 I CA -0.830 60.173 61.300 -0.495 0.000 1.135 75 I CB 1.295 38.922 38.000 -0.622 0.000 1.288 75 I HN 0.466 nan 8.210 nan 0.000 0.448 76 N N 5.909 124.413 118.700 -0.327 0.000 2.495 76 N HA 0.367 5.107 4.740 -0.000 0.000 0.280 76 N C -0.310 175.076 175.510 -0.207 0.000 1.168 76 N CA -0.771 52.151 53.050 -0.214 0.000 0.978 76 N CB 1.111 39.507 38.487 -0.153 0.000 1.191 76 N HN 0.468 nan 8.380 nan 0.000 0.497 77 R N -0.014 120.403 120.500 -0.138 0.000 2.711 77 R HA -0.150 4.190 4.340 -0.000 0.000 0.253 77 R C -0.701 175.525 176.300 -0.123 0.000 0.879 77 R CA 0.045 56.080 56.100 -0.107 0.000 0.686 77 R CB -1.477 28.776 30.300 -0.079 0.000 1.618 77 R HN 0.299 nan 8.270 nan 0.000 0.525 78 V N 2.753 122.595 119.914 -0.121 0.000 2.485 78 V HA -0.017 4.103 4.120 -0.000 0.000 0.287 78 V C 1.187 177.247 176.094 -0.057 0.000 1.022 78 V CA 0.665 62.900 62.300 -0.109 0.000 1.067 78 V CB 0.954 32.719 31.823 -0.096 0.000 0.967 78 V HN 0.423 nan 8.190 nan 0.000 0.479 79 E N 3.118 123.300 120.200 -0.030 0.000 2.254 79 E HA 0.572 4.922 4.350 -0.000 0.000 0.258 79 E C 1.141 177.753 176.600 0.020 0.000 1.033 79 E CA -0.269 56.130 56.400 -0.001 0.000 0.893 79 E CB 1.181 30.892 29.700 0.019 0.000 1.204 79 E HN 0.602 nan 8.360 nan 0.000 0.425 80 A N 0.777 123.607 122.820 0.016 0.000 1.933 80 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 80 A C 1.720 179.332 177.584 0.046 0.000 1.175 80 A CA 1.600 53.648 52.037 0.019 0.000 0.628 80 A CB -0.533 18.469 19.000 0.002 0.000 0.814 80 A HN 0.671 nan 8.150 nan 0.000 0.444 81 E N 0.009 120.247 120.200 0.063 0.000 2.333 81 E HA -0.153 4.197 4.350 -0.000 0.000 0.198 81 E C 0.717 177.402 176.600 0.141 0.000 1.007 81 E CA 0.918 57.371 56.400 0.088 0.000 0.845 81 E CB -0.089 29.669 29.700 0.096 0.000 0.766 81 E HN 0.535 nan 8.360 nan 0.000 0.507 82 D N 0.123 120.625 120.400 0.170 0.000 2.347 82 D HA -0.018 4.622 4.640 -0.000 0.000 0.215 82 D C 0.117 176.582 176.300 0.274 0.000 0.976 82 D CA 0.350 54.520 54.000 0.285 0.000 0.884 82 D CB 0.079 41.003 40.800 0.206 0.000 0.915 82 D HN 0.098 nan 8.370 nan 0.000 0.526 83 L N 0.289 121.606 121.223 0.156 0.000 2.455 83 L HA 0.394 4.734 4.340 -0.000 0.000 0.272 83 L C 1.250 178.161 176.870 0.068 0.000 1.174 83 L CA 0.741 55.657 54.840 0.127 0.000 0.869 83 L CB 1.021 43.126 42.059 0.076 0.000 1.130 83 L HN 0.091 nan 8.230 nan 0.000 0.474 84 G N 1.906 110.739 108.800 0.055 0.000 2.367 84 G HA2 0.290 4.250 3.960 -0.000 0.000 0.272 84 G HA3 0.290 4.250 3.960 -0.000 0.000 0.272 84 G C -1.848 173.013 174.900 -0.065 0.000 1.271 84 G CA -0.721 44.356 45.100 -0.039 0.000 0.893 84 G HN 0.302 nan 8.290 nan 0.000 0.485 85 V N 0.744 120.571 119.914 -0.145 0.000 2.435 85 V HA 0.588 4.708 4.120 -0.000 0.000 0.290 85 V C -0.958 174.940 176.094 -0.327 0.000 1.030 85 V CA -0.611 61.586 62.300 -0.172 0.000 0.881 85 V CB 1.022 32.740 31.823 -0.176 0.000 0.983 85 V HN 0.547 nan 8.190 nan 0.000 0.445 86 Y N 3.731 123.975 120.300 -0.093 0.000 2.323 86 Y HA 0.605 5.155 4.550 -0.000 0.000 0.331 86 Y C -0.476 175.421 175.900 -0.005 0.000 1.092 86 Y CA -0.442 57.709 58.100 0.085 0.000 1.150 86 Y CB 1.244 39.809 38.460 0.175 0.000 1.200 86 Y HN 0.529 nan 8.280 nan 0.000 0.472 87 Y N 1.762 122.395 120.300 0.555 0.000 2.338 87 Y HA 0.425 4.975 4.550 -0.000 0.000 0.333 87 Y C 0.009 176.186 175.900 0.461 0.000 0.968 87 Y CA -1.551 56.840 58.100 0.485 0.000 1.123 87 Y CB 1.086 39.799 38.460 0.422 0.000 1.165 87 Y HN 0.738 nan 8.280 nan 0.000 0.452 88 c N 1.907 120.624 118.600 0.196 0.000 2.604 88 c HA 0.745 5.315 4.570 -0.000 0.000 0.396 88 c C -0.436 173.679 174.090 0.042 0.000 1.282 88 c CA -0.979 55.083 56.329 -0.445 0.000 2.292 88 c CB -0.334 41.552 42.510 -1.040 0.000 2.633 88 c HN 0.769 nan 8.230 nan 0.000 0.620 89 F N 2.224 122.021 119.950 -0.256 0.000 2.591 89 F HA 0.527 5.054 4.527 0.000 0.000 0.309 89 F C -0.786 174.846 175.800 -0.281 0.000 1.098 89 F CA -0.375 57.464 58.000 -0.268 0.000 0.937 89 F CB 1.600 40.471 39.000 -0.215 0.000 1.250 89 F HN 0.837 nan 8.300 nan 0.000 0.447 90 Q N 3.728 122.886 119.800 -1.070 0.000 2.337 90 Q HA 0.522 4.862 4.340 -0.000 0.000 0.270 90 Q C -0.917 174.445 176.000 -1.064 0.000 1.043 90 Q CA -0.241 55.112 55.803 -0.749 0.000 0.794 90 Q CB 1.919 30.396 28.738 -0.434 0.000 1.281 90 Q HN 1.008 nan 8.270 nan 0.000 0.446 91 G N 1.811 110.266 108.800 -0.574 0.000 2.815 91 G HA2 0.004 3.964 3.960 -0.000 0.000 0.215 91 G HA3 0.004 3.964 3.960 -0.000 0.000 0.215 91 G C 0.870 175.627 174.900 -0.239 0.000 1.054 91 G CA 0.637 45.504 45.100 -0.390 0.000 0.832 91 G HN 0.642 nan 8.290 nan 0.000 0.557 92 S N 0.946 116.539 115.700 -0.179 0.000 2.377 92 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 92 S C 0.852 175.268 174.600 -0.306 0.000 1.042 92 S CA 0.673 58.734 58.200 -0.232 0.000 1.086 92 S CB -0.535 62.601 63.200 -0.107 0.000 0.995 92 S HN 0.464 nan 8.310 nan 0.000 0.428 93 H N 1.435 120.437 119.070 -0.114 0.000 2.668 93 H HA 0.376 4.932 4.556 0.000 0.000 0.303 93 H C -0.325 174.934 175.328 -0.116 0.000 1.074 93 H CA -0.319 55.672 56.048 -0.095 0.000 1.406 93 H CB 0.337 30.052 29.762 -0.078 0.000 1.442 93 H HN 0.222 nan 8.280 nan 0.000 0.482 94 L N 6.335 127.557 121.223 -0.002 0.000 2.331 94 L HA 0.212 4.552 4.340 -0.000 0.000 0.278 94 L C -1.609 175.255 176.870 -0.009 0.000 1.106 94 L CA -1.803 53.020 54.840 -0.027 0.000 0.824 94 L CB 0.360 42.398 42.059 -0.035 0.000 1.142 94 L HN 0.419 nan 8.230 nan 0.000 0.443 95 P HA 0.390 nan 4.420 nan 0.000 0.281 95 P C -2.681 174.565 177.300 -0.090 0.000 1.249 95 P CA -1.972 61.105 63.100 -0.040 0.000 0.810 95 P CB 0.385 32.073 31.700 -0.019 0.000 1.008 96 P HA 0.106 nan 4.420 nan 0.000 0.266 96 P C -0.351 176.794 177.300 -0.258 0.000 1.193 96 P CA 0.558 63.474 63.100 -0.307 0.000 0.770 96 P CB 0.178 31.789 31.700 -0.148 0.000 0.836 97 T N -0.899 113.364 114.554 -0.484 0.000 2.923 97 T HA 0.641 4.991 4.350 -0.000 0.000 0.311 97 T C -0.795 173.754 174.700 -0.251 0.000 1.183 97 T CA -0.669 61.306 62.100 -0.208 0.000 1.020 97 T CB 0.608 69.403 68.868 -0.122 0.000 1.165 97 T HN -0.003 nan 8.240 nan 0.000 0.482 98 F N 0.762 120.775 119.950 0.104 0.000 2.403 98 F HA 0.686 5.213 4.527 -0.000 0.000 0.326 98 F C 1.488 177.361 175.800 0.122 0.000 1.081 98 F CA -0.310 57.797 58.000 0.178 0.000 1.041 98 F CB 1.077 40.148 39.000 0.119 0.000 1.234 98 F HN 0.989 nan 8.300 nan 0.000 0.503 99 G N -0.075 108.938 108.800 0.355 0.000 2.616 99 G HA2 0.367 4.327 3.960 -0.000 0.000 0.268 99 G HA3 0.367 4.327 3.960 -0.000 0.000 0.268 99 G C 0.935 176.066 174.900 0.385 0.000 1.213 99 G CA -0.291 44.976 45.100 0.278 0.000 0.926 99 G HN 0.922 nan 8.290 nan 0.000 0.523 100 G N -1.414 107.545 108.800 0.264 0.000 2.848 100 G HA2 0.475 4.435 3.960 -0.000 0.000 0.208 100 G HA3 0.475 4.435 3.960 -0.000 0.000 0.208 100 G C 0.971 176.006 174.900 0.225 0.000 1.152 100 G CA 0.922 46.168 45.100 0.244 0.000 0.789 100 G HN 1.954 nan 8.290 nan 0.000 0.531 101 G N -1.563 107.302 108.800 0.108 0.000 2.777 101 G HA2 0.094 4.054 3.960 -0.000 0.000 0.686 101 G HA3 0.094 4.054 3.960 -0.000 0.000 0.686 101 G C -0.541 174.296 174.900 -0.105 0.000 1.177 101 G CA -0.344 44.552 45.100 -0.340 0.000 0.775 101 G HN 0.558 nan 8.290 nan 0.000 0.613 102 T N 2.359 116.874 114.554 -0.066 0.000 2.809 102 T HA 0.492 4.842 4.350 -0.000 0.000 0.284 102 T C 0.328 175.076 174.700 0.081 0.000 0.992 102 T CA -0.574 61.557 62.100 0.052 0.000 0.957 102 T CB 1.475 70.416 68.868 0.121 0.000 0.942 102 T HN 0.709 nan 8.240 nan 0.000 0.439 103 K N 3.477 123.913 120.400 0.060 0.000 2.312 103 K HA 0.375 4.695 4.320 -0.000 0.000 0.287 103 K C -0.544 176.134 176.600 0.130 0.000 1.062 103 K CA -0.704 55.634 56.287 0.085 0.000 0.934 103 K CB 0.423 32.958 32.500 0.058 0.000 1.027 103 K HN 0.354 nan 8.250 nan 0.000 0.478 104 L N 4.691 126.029 121.223 0.192 0.000 2.278 104 L HA 0.211 4.551 4.340 -0.000 0.000 0.287 104 L C -0.464 176.492 176.870 0.144 0.000 1.072 104 L CA 0.383 55.330 54.840 0.179 0.000 0.819 104 L CB 0.853 43.085 42.059 0.289 0.000 1.176 104 L HN 0.675 nan 8.230 nan 0.000 0.435 105 E N 5.450 125.727 120.200 0.128 0.000 2.166 105 E HA 0.343 4.693 4.350 -0.000 0.000 0.275 105 E C -0.946 175.721 176.600 0.113 0.000 0.941 105 E CA -0.763 55.729 56.400 0.152 0.000 0.784 105 E CB 1.156 30.984 29.700 0.213 0.000 1.115 105 E HN 0.622 nan 8.360 nan 0.000 0.399 106 I N 4.531 125.141 120.570 0.066 0.000 2.396 106 I HA 0.109 4.279 4.170 -0.000 0.000 0.289 106 I C 0.672 176.754 176.117 -0.057 0.000 1.056 106 I CA -0.148 61.147 61.300 -0.009 0.000 1.365 106 I CB 0.637 38.596 38.000 -0.069 0.000 1.407 106 I HN 0.366 nan 8.210 nan 0.000 0.509 107 K N 7.781 128.163 120.400 -0.031 0.000 2.368 107 K HA 0.316 4.636 4.320 -0.000 0.000 0.282 107 K C -0.258 176.191 176.600 -0.251 0.000 1.035 107 K CA -0.233 56.023 56.287 -0.052 0.000 0.973 107 K CB 0.692 33.219 32.500 0.044 0.000 0.957 107 K HN 0.677 nan 8.250 nan 0.000 0.474 108 R N 1.619 121.805 120.500 -0.523 0.000 2.846 108 R HA 0.592 4.932 4.340 -0.000 0.000 0.263 108 R C -1.240 174.933 176.300 -0.212 0.000 1.080 108 R CA -1.087 54.771 56.100 -0.403 0.000 0.961 108 R CB 0.635 30.633 30.300 -0.502 0.000 1.231 108 R HN 0.442 nan 8.270 nan 0.000 0.465 109 A N 1.111 123.881 122.820 -0.083 0.000 2.531 109 A HA 0.130 4.450 4.320 -0.000 0.000 0.236 109 A C -0.434 177.247 177.584 0.162 0.000 1.062 109 A CA -0.059 52.005 52.037 0.045 0.000 0.760 109 A CB -0.207 18.810 19.000 0.028 0.000 0.995 109 A HN 0.662 nan 8.150 nan 0.000 0.501 110 D N 0.419 120.964 120.400 0.242 0.000 2.449 110 D HA 0.392 5.032 4.640 -0.000 0.000 0.236 110 D C 0.149 176.606 176.300 0.262 0.000 1.149 110 D CA 1.617 55.813 54.000 0.327 0.000 0.878 110 D CB 0.807 41.755 40.800 0.247 0.000 1.198 110 D HN 0.771 nan 8.370 nan 0.000 0.446 111 A N 0.818 123.832 122.820 0.324 0.000 2.437 111 A HA 0.624 4.944 4.320 -0.000 0.000 0.293 111 A C -0.504 177.194 177.584 0.189 0.000 1.038 111 A CA -0.669 51.499 52.037 0.219 0.000 0.708 111 A CB 1.442 20.555 19.000 0.187 0.000 1.251 111 A HN 0.543 nan 8.150 nan 0.000 0.409 112 A N 3.794 126.685 122.820 0.119 0.000 2.371 112 A HA 0.770 5.089 4.320 -0.000 0.000 0.257 112 A C -2.279 175.315 177.584 0.016 0.000 1.089 112 A CA -1.340 50.716 52.037 0.033 0.000 0.794 112 A CB -0.295 18.739 19.000 0.056 0.000 1.029 112 A HN 0.588 nan 8.150 nan 0.000 0.488 113 P HA 0.221 nan 4.420 nan 0.000 0.275 113 P C -0.512 176.807 177.300 0.032 0.000 1.228 113 P CA 0.032 63.150 63.100 0.029 0.000 0.786 113 P CB 0.473 32.087 31.700 -0.145 0.000 0.927 114 T N 1.240 115.840 114.554 0.077 0.000 2.728 114 T HA 0.337 4.687 4.350 -0.000 0.000 0.296 114 T C 0.307 175.052 174.700 0.075 0.000 0.940 114 T CA -0.464 61.674 62.100 0.063 0.000 1.013 114 T CB 0.280 69.192 68.868 0.074 0.000 0.912 114 T HN 0.095 nan 8.240 nan 0.000 0.484 115 V N 3.472 123.407 119.914 0.035 0.000 2.547 115 V HA 0.717 4.836 4.120 -0.000 0.000 0.299 115 V C -0.009 176.099 176.094 0.023 0.000 1.040 115 V CA -0.813 61.505 62.300 0.029 0.000 0.913 115 V CB 1.751 33.547 31.823 -0.046 0.000 0.992 115 V HN 1.084 nan 8.190 nan 0.000 0.449 116 S N 4.497 120.227 115.700 0.049 0.000 2.614 116 S HA 0.678 5.148 4.470 -0.000 0.000 0.275 116 S C -0.827 173.646 174.600 -0.212 0.000 1.161 116 S CA -0.488 57.644 58.200 -0.114 0.000 0.969 116 S CB 1.785 64.920 63.200 -0.109 0.000 1.059 116 S HN 0.676 nan 8.310 nan 0.000 0.482 117 I N 2.383 122.758 120.570 -0.324 0.000 2.498 117 I HA 0.718 4.888 4.170 -0.000 0.000 0.301 117 I C -1.745 174.106 176.117 -0.444 0.000 0.984 117 I CA -1.144 60.080 61.300 -0.126 0.000 1.204 117 I CB 0.862 38.941 38.000 0.132 0.000 1.362 117 I HN 0.667 nan 8.210 nan 0.000 0.471 118 F N 6.819 126.791 119.950 0.036 0.000 2.539 118 F HA 0.507 5.034 4.527 -0.000 0.000 0.318 118 F C -2.234 173.455 175.800 -0.184 0.000 1.135 118 F CA -2.042 55.890 58.000 -0.114 0.000 0.915 118 F CB 1.425 40.330 39.000 -0.158 0.000 1.176 118 F HN 0.266 nan 8.300 nan 0.000 0.440 119 P HA 0.253 nan 4.420 nan 0.000 0.274 119 P C -2.698 174.445 177.300 -0.261 0.000 1.246 119 P CA -1.650 61.129 63.100 -0.535 0.000 0.795 119 P CB 0.094 31.190 31.700 -1.007 0.000 1.006 120 P HA 0.027 nan 4.420 nan 0.000 0.268 120 P C 0.294 177.471 177.300 -0.206 0.000 1.205 120 P CA 0.224 63.133 63.100 -0.320 0.000 0.771 120 P CB 0.050 31.413 31.700 -0.560 0.000 0.858 121 S N 1.039 116.650 115.700 -0.148 0.000 2.579 121 S HA 0.060 4.530 4.470 -0.000 0.000 0.275 121 S C 1.452 176.002 174.600 -0.084 0.000 1.345 121 S CA 0.277 58.418 58.200 -0.097 0.000 1.031 121 S CB 0.318 63.471 63.200 -0.078 0.000 0.892 121 S HN 0.484 nan 8.310 nan 0.000 0.529 122 S N 1.095 116.765 115.700 -0.050 0.000 2.423 122 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 122 S C 1.605 176.186 174.600 -0.031 0.000 1.014 122 S CA 0.711 58.893 58.200 -0.030 0.000 0.965 122 S CB -0.653 62.540 63.200 -0.012 0.000 0.785 122 S HN 0.886 nan 8.310 nan 0.000 0.495 123 E N 1.573 121.751 120.200 -0.036 0.000 2.152 123 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 123 E C 2.127 178.703 176.600 -0.040 0.000 0.983 123 E CA 0.934 57.315 56.400 -0.032 0.000 0.818 123 E CB -0.622 29.061 29.700 -0.029 0.000 0.758 123 E HN 0.753 nan 8.360 nan 0.000 0.467 124 Q N 0.946 120.711 119.800 -0.059 0.000 2.016 124 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 124 Q C 2.591 178.552 176.000 -0.066 0.000 0.978 124 Q CA 0.977 56.738 55.803 -0.070 0.000 0.833 124 Q CB -0.080 28.597 28.738 -0.102 0.000 0.895 124 Q HN 0.295 nan 8.270 nan 0.000 0.427 125 L N 0.268 121.448 121.223 -0.071 0.000 2.064 125 L HA -0.295 4.045 4.340 -0.000 0.000 0.216 125 L C 2.506 179.368 176.870 -0.014 0.000 1.077 125 L CA 1.878 56.695 54.840 -0.039 0.000 0.766 125 L CB -0.863 41.188 42.059 -0.013 0.000 0.890 125 L HN 0.338 nan 8.230 nan 0.000 0.435 126 T N -1.288 113.257 114.554 -0.015 0.000 2.699 126 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 126 T C 2.010 176.704 174.700 -0.010 0.000 1.036 126 T CA 1.765 63.860 62.100 -0.008 0.000 1.147 126 T CB -0.183 68.679 68.868 -0.010 0.000 0.862 126 T HN 0.285 nan 8.240 nan 0.000 0.446 127 S N -0.383 115.306 115.700 -0.019 0.000 2.481 127 S HA 0.223 4.693 4.470 -0.000 0.000 0.231 127 S C 1.937 176.527 174.600 -0.016 0.000 0.996 127 S CA 0.887 59.075 58.200 -0.019 0.000 0.942 127 S CB -0.156 63.028 63.200 -0.027 0.000 0.768 127 S HN 0.798 nan 8.310 nan 0.000 0.520 128 G N 0.319 109.110 108.800 -0.015 0.000 2.307 128 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.210 128 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.210 128 G C 0.286 175.177 174.900 -0.015 0.000 1.005 128 G CA -0.282 44.813 45.100 -0.008 0.000 0.634 128 G HN 0.805 nan 8.290 nan 0.000 0.496 129 G N -0.235 108.544 108.800 -0.036 0.000 2.502 129 G HA2 0.797 4.757 3.960 -0.000 0.000 0.305 129 G HA3 0.797 4.757 3.960 -0.000 0.000 0.305 129 G C -0.218 174.621 174.900 -0.102 0.000 1.190 129 G CA 0.174 45.239 45.100 -0.057 0.000 0.933 129 G HN 1.694 nan 8.290 nan 0.000 0.503 130 A N 0.182 122.913 122.820 -0.147 0.000 2.547 130 A HA 0.642 4.962 4.320 -0.000 0.000 0.279 130 A C -0.420 176.985 177.584 -0.298 0.000 1.088 130 A CA -0.446 51.417 52.037 -0.290 0.000 0.796 130 A CB 1.103 19.849 19.000 -0.422 0.000 1.308 130 A HN 0.720 nan 8.150 nan 0.000 0.415 131 S N 1.181 116.712 115.700 -0.282 0.000 2.433 131 S HA 0.562 5.032 4.470 -0.000 0.000 0.310 131 S C -0.055 174.380 174.600 -0.275 0.000 1.097 131 S CA -0.497 57.550 58.200 -0.254 0.000 1.103 131 S CB 1.391 64.482 63.200 -0.182 0.000 0.992 131 S HN 0.648 nan 8.310 nan 0.000 0.469 132 V N 4.105 123.839 119.914 -0.301 0.000 2.439 132 V HA 0.495 4.615 4.120 -0.000 0.000 0.282 132 V C -0.082 175.955 176.094 -0.094 0.000 1.039 132 V CA -0.529 61.670 62.300 -0.169 0.000 0.913 132 V CB 1.450 33.178 31.823 -0.158 0.000 0.983 132 V HN 0.642 nan 8.190 nan 0.000 0.460 133 V N 3.662 123.643 119.914 0.111 0.000 2.680 133 V HA 0.472 4.592 4.120 -0.000 0.000 0.309 133 V C -0.455 175.791 176.094 0.253 0.000 1.052 133 V CA -0.488 61.865 62.300 0.089 0.000 0.908 133 V CB 2.035 33.736 31.823 -0.204 0.000 1.001 133 V HN 0.994 nan 8.190 nan 0.000 0.431 134 c N 5.450 124.181 118.600 0.218 0.000 2.396 134 c HA 0.739 5.309 4.570 -0.000 0.000 0.321 134 c C -0.995 173.126 174.090 0.052 0.000 1.233 134 c CA -0.637 55.766 56.329 0.124 0.000 1.440 134 c CB 0.369 42.915 42.510 0.059 0.000 2.110 134 c HN 0.669 nan 8.230 nan 0.000 0.473 135 F N 5.791 125.884 119.950 0.238 0.000 2.427 135 F HA 0.634 5.162 4.527 0.000 0.000 0.346 135 F C -0.163 175.696 175.800 0.099 0.000 1.120 135 F CA -1.103 56.994 58.000 0.162 0.000 1.033 135 F CB 1.336 40.468 39.000 0.220 0.000 1.126 135 F HN 0.250 nan 8.300 nan 0.000 0.462 136 L N 4.211 125.602 121.223 0.281 0.000 2.301 136 L HA 0.386 4.726 4.340 -0.000 0.000 0.278 136 L C -0.328 176.742 176.870 0.334 0.000 1.022 136 L CA -0.238 54.711 54.840 0.182 0.000 0.854 136 L CB 0.556 42.592 42.059 -0.037 0.000 1.226 136 L HN 0.471 nan 8.230 nan 0.000 0.429 137 N N 2.259 121.116 118.700 0.261 0.000 2.473 137 N HA 0.383 5.123 4.740 -0.000 0.000 0.291 137 N C -0.444 175.195 175.510 0.215 0.000 1.083 137 N CA -0.794 52.373 53.050 0.196 0.000 0.951 137 N CB 0.586 39.131 38.487 0.096 0.000 1.164 137 N HN 0.516 nan 8.380 nan 0.000 0.480 138 N N 0.477 119.228 118.700 0.085 0.000 2.708 138 N HA -0.192 4.548 4.740 -0.000 0.000 0.255 138 N C -1.552 174.016 175.510 0.097 0.000 1.046 138 N CA 0.640 53.702 53.050 0.019 0.000 0.715 138 N CB -1.345 37.159 38.487 0.028 0.000 0.895 138 N HN 0.411 nan 8.380 nan 0.000 0.545 139 F N -2.104 117.887 119.950 0.069 0.000 2.594 139 F HA 0.860 5.387 4.527 0.000 0.000 0.335 139 F C -0.307 175.643 175.800 0.250 0.000 1.058 139 F CA -1.419 56.605 58.000 0.041 0.000 0.981 139 F CB 1.292 40.176 39.000 -0.192 0.000 1.289 139 F HN 0.001 nan 8.300 nan 0.000 0.490 140 Y N 1.797 122.317 120.300 0.366 0.000 2.436 140 Y HA 0.479 5.029 4.550 0.000 0.000 0.327 140 Y C -2.968 173.266 175.900 0.556 0.000 1.138 140 Y CA -2.203 56.136 58.100 0.399 0.000 1.042 140 Y CB 2.356 40.915 38.460 0.166 0.000 1.302 140 Y HN 0.512 nan 8.280 nan 0.000 0.439 141 P HA 0.169 nan 4.420 nan 0.000 0.289 141 P C -0.046 177.386 177.300 0.220 0.000 1.299 141 P CA -0.170 62.551 63.100 -0.632 0.000 0.766 141 P CB 1.428 32.797 31.700 -0.551 0.000 1.226 142 K N -0.631 119.821 120.400 0.088 0.000 2.097 142 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 142 K C -0.122 176.650 176.600 0.287 0.000 1.049 142 K CA 1.104 57.423 56.287 0.054 0.000 0.933 142 K CB -0.558 31.545 32.500 -0.661 0.000 0.717 142 K HN 0.452 nan 8.250 nan 0.000 0.442 143 D N 0.912 121.377 120.400 0.108 0.000 2.493 143 D HA 0.105 4.745 4.640 -0.000 0.000 0.240 143 D C -0.080 176.368 176.300 0.247 0.000 1.142 143 D CA 0.640 54.709 54.000 0.116 0.000 0.872 143 D CB 0.887 41.688 40.800 0.000 0.000 1.173 143 D HN 0.224 nan 8.370 nan 0.000 0.467 144 I N 1.003 121.734 120.570 0.269 0.000 2.828 144 I HA 0.196 4.366 4.170 -0.000 0.000 0.295 144 I C -1.681 174.519 176.117 0.138 0.000 1.459 144 I CA -0.749 60.651 61.300 0.166 0.000 1.015 144 I CB 2.000 39.966 38.000 -0.057 0.000 1.345 144 I HN 0.112 nan 8.210 nan 0.000 0.449 145 N N 4.341 123.065 118.700 0.040 0.000 2.407 145 N HA 0.599 5.339 4.740 -0.000 0.000 0.277 145 N C -1.540 173.942 175.510 -0.048 0.000 0.995 145 N CA -0.324 52.743 53.050 0.028 0.000 0.903 145 N CB 2.153 40.650 38.487 0.017 0.000 1.218 145 N HN 0.233 nan 8.380 nan 0.000 0.487 146 V N 3.110 122.994 119.914 -0.051 0.000 2.394 146 V HA 0.374 4.494 4.120 -0.000 0.000 0.282 146 V C -0.013 176.012 176.094 -0.115 0.000 1.031 146 V CA -0.591 61.620 62.300 -0.148 0.000 0.881 146 V CB 1.269 32.988 31.823 -0.174 0.000 0.982 146 V HN 0.541 nan 8.190 nan 0.000 0.451 147 K N 4.185 124.466 120.400 -0.199 0.000 2.323 147 K HA 0.406 4.726 4.320 -0.000 0.000 0.259 147 K C -1.590 174.879 176.600 -0.219 0.000 0.947 147 K CA -0.569 55.651 56.287 -0.111 0.000 0.819 147 K CB 1.208 33.665 32.500 -0.072 0.000 1.109 147 K HN 0.624 nan 8.250 nan 0.000 0.429 148 W N 3.699 124.993 121.300 -0.010 0.000 2.417 148 W HA 0.367 5.027 4.660 -0.000 0.000 0.317 148 W C -0.033 176.468 176.519 -0.031 0.000 1.121 148 W CA -0.466 56.874 57.345 -0.008 0.000 1.208 148 W CB 1.320 30.789 29.460 0.015 0.000 1.253 148 W HN 0.254 nan 8.180 nan 0.000 0.533 149 K N 3.927 124.454 120.400 0.212 0.000 2.375 149 K HA 0.645 4.965 4.320 -0.000 0.000 0.249 149 K C -1.044 175.544 176.600 -0.021 0.000 0.942 149 K CA -0.944 55.372 56.287 0.050 0.000 0.806 149 K CB 2.349 34.828 32.500 -0.036 0.000 1.227 149 K HN 0.342 nan 8.250 nan 0.000 0.430 150 I N 2.496 122.969 120.570 -0.162 0.000 2.468 150 I HA 0.099 4.269 4.170 -0.000 0.000 0.284 150 I C -0.753 175.125 176.117 -0.398 0.000 1.038 150 I CA -0.539 60.517 61.300 -0.406 0.000 1.083 150 I CB 1.737 39.469 38.000 -0.447 0.000 1.223 150 I HN 0.680 nan 8.210 nan 0.000 0.443 151 D N 5.188 125.353 120.400 -0.393 0.000 2.737 151 D HA -0.204 4.436 4.640 -0.000 0.000 0.233 151 D C 1.184 177.386 176.300 -0.164 0.000 1.155 151 D CA 1.744 55.600 54.000 -0.241 0.000 0.667 151 D CB -0.861 39.829 40.800 -0.183 0.000 1.060 151 D HN 1.166 nan 8.370 nan 0.000 0.427 152 G N -1.115 107.595 108.800 -0.151 0.000 2.159 152 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.256 152 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.256 152 G C 0.278 175.126 174.900 -0.086 0.000 0.977 152 G CA 0.629 45.668 45.100 -0.101 0.000 0.652 152 G HN 0.817 nan 8.290 nan 0.000 0.531 153 S N -0.148 115.487 115.700 -0.108 0.000 2.451 153 S HA 0.546 5.016 4.470 -0.000 0.000 0.301 153 S C 0.120 174.685 174.600 -0.058 0.000 1.116 153 S CA -0.334 57.816 58.200 -0.083 0.000 1.093 153 S CB 1.400 64.535 63.200 -0.107 0.000 1.017 153 S HN 0.401 nan 8.310 nan 0.000 0.482 154 E N 1.927 122.113 120.200 -0.024 0.000 2.373 154 E HA 0.224 4.574 4.350 -0.000 0.000 0.267 154 E C -0.382 176.234 176.600 0.027 0.000 1.032 154 E CA -0.257 56.151 56.400 0.014 0.000 0.889 154 E CB 0.533 30.243 29.700 0.017 0.000 0.984 154 E HN 0.403 nan 8.360 nan 0.000 0.425 155 R N 2.592 123.139 120.500 0.078 0.000 2.513 155 R HA 0.156 4.496 4.340 -0.000 0.000 0.301 155 R C -0.197 176.163 176.300 0.101 0.000 0.968 155 R CA -0.030 56.112 56.100 0.071 0.000 0.872 155 R CB 1.004 31.342 30.300 0.063 0.000 1.177 155 R HN 0.609 nan 8.270 nan 0.000 0.444 156 Q N 1.578 121.417 119.800 0.065 0.000 2.481 156 Q HA 0.279 4.619 4.340 -0.000 0.000 0.219 156 Q C -0.178 175.848 176.000 0.044 0.000 0.920 156 Q CA -0.209 55.636 55.803 0.071 0.000 0.915 156 Q CB 0.259 29.032 28.738 0.058 0.000 1.057 156 Q HN 0.486 nan 8.270 nan 0.000 0.581 157 N N 1.184 119.899 118.700 0.025 0.000 2.294 157 N HA -0.008 4.732 4.740 -0.000 0.000 0.263 157 N C 0.556 176.056 175.510 -0.017 0.000 1.281 157 N CA 1.644 54.700 53.050 0.009 0.000 0.846 157 N CB 0.537 39.029 38.487 0.009 0.000 1.061 157 N HN 0.553 nan 8.380 nan 0.000 0.478 158 G N 0.631 109.420 108.800 -0.020 0.000 2.160 158 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 158 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 158 G C -0.172 174.675 174.900 -0.088 0.000 1.022 158 G CA 0.226 45.297 45.100 -0.049 0.000 0.741 158 G HN 0.479 nan 8.290 nan 0.000 0.508 159 V N 0.643 120.528 119.914 -0.048 0.000 2.481 159 V HA 0.736 4.856 4.120 -0.000 0.000 0.286 159 V C 0.633 176.740 176.094 0.022 0.000 1.042 159 V CA -0.512 61.764 62.300 -0.039 0.000 0.928 159 V CB 1.773 33.635 31.823 0.066 0.000 0.986 159 V HN 0.313 nan 8.190 nan 0.000 0.462 160 L N 4.865 126.103 121.223 0.025 0.000 2.386 160 L HA 0.632 4.972 4.340 -0.000 0.000 0.271 160 L C -0.582 176.335 176.870 0.078 0.000 0.993 160 L CA -0.496 54.378 54.840 0.056 0.000 0.819 160 L CB 2.211 44.289 42.059 0.032 0.000 1.294 160 L HN 0.585 nan 8.230 nan 0.000 0.414 161 N N 1.132 119.891 118.700 0.098 0.000 2.240 161 N HA 0.536 5.276 4.740 -0.000 0.000 0.302 161 N C -1.332 174.223 175.510 0.075 0.000 1.106 161 N CA -0.516 52.548 53.050 0.024 0.000 0.778 161 N CB 2.405 40.871 38.487 -0.033 0.000 1.431 161 N HN 0.399 nan 8.380 nan 0.000 0.479 162 S N 1.049 116.727 115.700 -0.036 0.000 2.720 162 S HA 0.428 4.897 4.470 -0.000 0.000 0.278 162 S C -1.467 173.181 174.600 0.080 0.000 1.172 162 S CA -0.736 57.541 58.200 0.128 0.000 1.019 162 S CB 0.503 63.770 63.200 0.111 0.000 1.049 162 S HN 0.396 nan 8.310 nan 0.000 0.483 163 W N 3.275 124.639 121.300 0.107 0.000 2.448 163 W HA 0.352 5.012 4.660 -0.000 0.000 0.339 163 W C 0.847 177.420 176.519 0.090 0.000 1.124 163 W CA -0.641 56.770 57.345 0.111 0.000 1.262 163 W CB 1.733 31.232 29.460 0.064 0.000 1.251 163 W HN 0.722 nan 8.180 nan 0.000 0.597 164 T N -0.859 113.880 114.554 0.308 0.000 2.899 164 T HA 0.156 4.506 4.350 -0.000 0.000 0.284 164 T C -0.046 174.820 174.700 0.276 0.000 1.004 164 T CA -0.753 61.476 62.100 0.215 0.000 1.043 164 T CB 1.256 70.200 68.868 0.128 0.000 1.013 164 T HN 0.136 nan 8.240 nan 0.000 0.518 165 D N 0.694 121.214 120.400 0.200 0.000 2.354 165 D HA 0.118 4.758 4.640 -0.000 0.000 0.238 165 D C 0.392 176.826 176.300 0.223 0.000 1.250 165 D CA -0.136 53.993 54.000 0.216 0.000 0.911 165 D CB 0.241 41.118 40.800 0.129 0.000 1.163 165 D HN 0.668 nan 8.370 nan 0.000 0.456 166 Q N 0.692 120.613 119.800 0.201 0.000 2.300 166 Q HA -0.041 4.299 4.340 -0.000 0.000 0.280 166 Q C -0.275 175.674 176.000 -0.084 0.000 1.033 166 Q CA -0.011 55.724 55.803 -0.112 0.000 0.903 166 Q CB 0.565 29.207 28.738 -0.161 0.000 1.195 166 Q HN 0.313 nan 8.270 nan 0.000 0.386 167 D N 1.384 121.698 120.400 -0.143 0.000 2.458 167 D HA -0.056 4.584 4.640 -0.000 0.000 0.243 167 D C 0.537 176.783 176.300 -0.089 0.000 1.146 167 D CA 0.339 54.282 54.000 -0.095 0.000 0.877 167 D CB 1.019 41.755 40.800 -0.108 0.000 1.176 167 D HN 0.687 nan 8.370 nan 0.000 0.461 168 S N 3.573 119.242 115.700 -0.052 0.000 2.489 168 S HA -0.047 4.423 4.470 -0.000 0.000 0.228 168 S C 1.425 175.997 174.600 -0.047 0.000 0.995 168 S CA 0.408 58.584 58.200 -0.040 0.000 0.934 168 S CB 0.322 63.511 63.200 -0.018 0.000 0.771 168 S HN 0.457 nan 8.310 nan 0.000 0.522 169 K N 1.431 121.800 120.400 -0.052 0.000 2.078 169 K HA 0.018 4.338 4.320 -0.000 0.000 0.203 169 K C 1.232 177.794 176.600 -0.064 0.000 1.043 169 K CA 1.441 57.699 56.287 -0.048 0.000 0.960 169 K CB -0.189 32.287 32.500 -0.039 0.000 0.761 169 K HN 0.563 nan 8.250 nan 0.000 0.448 170 D N -0.988 119.364 120.400 -0.080 0.000 2.398 170 D HA 0.054 4.694 4.640 -0.000 0.000 0.210 170 D C -0.040 176.174 176.300 -0.144 0.000 1.094 170 D CA 0.027 53.971 54.000 -0.093 0.000 0.839 170 D CB 0.540 41.298 40.800 -0.072 0.000 0.963 170 D HN -0.100 nan 8.370 nan 0.000 0.506 171 S N -0.789 114.810 115.700 -0.167 0.000 3.476 171 S HA -0.166 4.304 4.470 -0.000 0.000 0.309 171 S C 0.486 174.887 174.600 -0.331 0.000 1.222 171 S CA 1.056 59.109 58.200 -0.245 0.000 0.922 171 S CB -2.549 60.491 63.200 -0.266 0.000 1.023 171 S HN 0.851 nan 8.310 nan 0.000 0.591 172 T N -1.287 113.099 114.554 -0.280 0.000 2.936 172 T HA 0.767 5.117 4.350 -0.000 0.000 0.282 172 T C -0.294 174.130 174.700 -0.461 0.000 1.003 172 T CA -0.686 61.248 62.100 -0.277 0.000 1.005 172 T CB 1.048 69.834 68.868 -0.137 0.000 1.097 172 T HN 0.125 nan 8.240 nan 0.000 0.532 173 Y N -0.370 119.734 120.300 -0.326 0.000 2.534 173 Y HA 0.677 5.227 4.550 0.000 0.000 0.329 173 Y C 0.687 176.142 175.900 -0.742 0.000 1.154 173 Y CA -0.905 56.915 58.100 -0.468 0.000 1.192 173 Y CB 2.132 40.321 38.460 -0.453 0.000 1.275 173 Y HN 0.748 nan 8.280 nan 0.000 0.491 174 S N 1.864 117.461 115.700 -0.171 0.000 2.570 174 S HA 0.795 5.265 4.470 -0.000 0.000 0.286 174 S C -1.074 173.607 174.600 0.136 0.000 1.099 174 S CA -0.857 57.341 58.200 -0.003 0.000 0.913 174 S CB 1.670 64.874 63.200 0.008 0.000 1.085 174 S HN 0.597 nan 8.310 nan 0.000 0.480 175 M N 0.357 120.096 119.600 0.231 0.000 2.618 175 M HA 0.829 5.309 4.480 -0.000 0.000 0.281 175 M C -0.992 175.328 176.300 0.034 0.000 1.267 175 M CA -0.477 54.778 55.300 -0.076 0.000 0.845 175 M CB 2.078 34.277 32.600 -0.668 0.000 1.732 175 M HN 0.393 nan 8.290 nan 0.000 0.461 176 S N 1.034 116.733 115.700 -0.001 0.000 2.561 176 S HA 0.797 5.267 4.470 -0.000 0.000 0.303 176 S C -1.473 173.169 174.600 0.070 0.000 1.110 176 S CA -0.431 57.887 58.200 0.195 0.000 1.034 176 S CB 1.457 64.847 63.200 0.318 0.000 1.010 176 S HN 0.960 nan 8.310 nan 0.000 0.482 177 S N 2.977 118.758 115.700 0.136 0.000 2.500 177 S HA 0.769 5.239 4.470 -0.000 0.000 0.301 177 S C -1.048 173.732 174.600 0.300 0.000 1.092 177 S CA -0.326 58.008 58.200 0.224 0.000 1.030 177 S CB 1.342 64.749 63.200 0.345 0.000 1.031 177 S HN 0.780 nan 8.310 nan 0.000 0.483 178 T N 4.714 119.348 114.554 0.132 0.000 2.881 178 T HA 0.425 4.775 4.350 -0.000 0.000 0.291 178 T C -1.230 173.286 174.700 -0.307 0.000 0.990 178 T CA -0.424 61.634 62.100 -0.070 0.000 0.976 178 T CB 1.145 69.978 68.868 -0.059 0.000 0.970 178 T HN 0.511 nan 8.240 nan 0.000 0.438 179 L N 3.927 124.740 121.223 -0.683 0.000 2.272 179 L HA 0.627 4.967 4.340 -0.000 0.000 0.289 179 L C -0.326 176.293 176.870 -0.419 0.000 1.032 179 L CA 0.213 54.604 54.840 -0.748 0.000 0.810 179 L CB 0.972 42.236 42.059 -1.325 0.000 1.205 179 L HN 0.581 nan 8.230 nan 0.000 0.422 180 T N 6.740 121.138 114.554 -0.259 0.000 2.770 180 T HA 0.654 5.004 4.350 -0.000 0.000 0.283 180 T C -0.144 174.487 174.700 -0.115 0.000 0.988 180 T CA -0.261 61.734 62.100 -0.174 0.000 0.957 180 T CB 0.659 69.454 68.868 -0.122 0.000 0.930 180 T HN 0.467 nan 8.240 nan 0.000 0.443 181 L N 1.853 123.021 121.223 -0.092 0.000 2.235 181 L HA 0.711 5.051 4.340 -0.000 0.000 0.260 181 L C 0.952 177.818 176.870 -0.006 0.000 1.025 181 L CA -1.346 53.487 54.840 -0.013 0.000 0.836 181 L CB 1.445 43.547 42.059 0.071 0.000 1.395 181 L HN 0.587 nan 8.230 nan 0.000 0.443 182 T N -3.367 111.208 114.554 0.034 0.000 2.899 182 T HA 0.184 4.534 4.350 -0.000 0.000 0.284 182 T C 0.806 175.553 174.700 0.078 0.000 1.004 182 T CA -0.575 61.545 62.100 0.034 0.000 1.043 182 T CB 1.416 70.305 68.868 0.034 0.000 1.013 182 T HN 0.700 nan 8.240 nan 0.000 0.518 183 K N 0.776 121.214 120.400 0.063 0.000 2.044 183 K HA -0.234 4.086 4.320 -0.000 0.000 0.210 183 K C 1.412 178.101 176.600 0.147 0.000 1.049 183 K CA 2.247 58.605 56.287 0.118 0.000 0.927 183 K CB -0.415 32.128 32.500 0.072 0.000 0.713 183 K HN 0.682 nan 8.250 nan 0.000 0.443 184 D N 0.495 120.947 120.400 0.086 0.000 2.104 184 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 184 D C 1.785 178.125 176.300 0.066 0.000 0.994 184 D CA 1.321 55.357 54.000 0.060 0.000 0.830 184 D CB -0.036 40.785 40.800 0.035 0.000 0.959 184 D HN 0.364 nan 8.370 nan 0.000 0.452 185 E N -0.712 119.547 120.200 0.099 0.000 2.058 185 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 185 E C 1.997 178.728 176.600 0.218 0.000 0.997 185 E CA 0.865 57.348 56.400 0.139 0.000 0.801 185 E CB -0.247 29.546 29.700 0.156 0.000 0.746 185 E HN 0.397 nan 8.360 nan 0.000 0.450 186 Y N 1.955 122.327 120.300 0.119 0.000 2.181 186 Y HA -0.175 4.375 4.550 0.000 0.000 0.288 186 Y C 1.778 177.796 175.900 0.197 0.000 1.146 186 Y CA 1.602 59.805 58.100 0.171 0.000 1.164 186 Y CB 0.001 38.474 38.460 0.022 0.000 0.982 186 Y HN -0.035 nan 8.280 nan 0.000 0.515 187 E N 0.250 120.427 120.200 -0.039 0.000 2.418 187 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 187 E C 1.526 178.036 176.600 -0.149 0.000 1.026 187 E CA 0.768 57.081 56.400 -0.146 0.000 0.862 187 E CB -0.096 29.596 29.700 -0.014 0.000 0.799 187 E HN 0.663 nan 8.360 nan 0.000 0.518 188 R N 0.061 120.452 120.500 -0.183 0.000 2.356 188 R HA 0.143 4.483 4.340 -0.000 0.000 0.234 188 R C 0.318 176.283 176.300 -0.558 0.000 0.929 188 R CA 0.127 56.028 56.100 -0.331 0.000 1.084 188 R CB 0.149 30.245 30.300 -0.339 0.000 1.105 188 R HN 0.034 nan 8.270 nan 0.000 0.515 189 H N -0.570 118.457 119.070 -0.071 0.000 2.865 189 H HA 0.186 4.742 4.556 -0.000 0.000 0.372 189 H C -0.284 174.960 175.328 -0.139 0.000 1.173 189 H CA -1.037 54.933 56.048 -0.129 0.000 1.147 189 H CB 2.074 31.707 29.762 -0.215 0.000 1.805 189 H HN -0.085 nan 8.280 nan 0.000 0.553 190 N N 0.166 118.845 118.700 -0.036 0.000 2.333 190 N HA -0.026 4.714 4.740 -0.000 0.000 0.183 190 N C -0.285 175.166 175.510 -0.098 0.000 1.030 190 N CA 0.596 53.621 53.050 -0.043 0.000 0.867 190 N CB 0.567 39.032 38.487 -0.038 0.000 1.027 190 N HN 0.314 nan 8.380 nan 0.000 0.435 191 S N -0.510 115.009 115.700 -0.303 0.000 2.501 191 S HA 0.489 4.959 4.470 -0.000 0.000 0.301 191 S C -1.436 172.718 174.600 -0.742 0.000 1.096 191 S CA -0.404 57.580 58.200 -0.360 0.000 1.063 191 S CB 1.223 64.279 63.200 -0.240 0.000 1.042 191 S HN 0.193 nan 8.310 nan 0.000 0.494 192 Y N 0.633 120.655 120.300 -0.464 0.000 2.361 192 Y HA 0.497 5.047 4.550 -0.000 0.000 0.337 192 Y C 0.325 176.057 175.900 -0.281 0.000 0.965 192 Y CA -0.634 57.251 58.100 -0.358 0.000 1.091 192 Y CB 2.195 40.357 38.460 -0.496 0.000 1.182 192 Y HN 0.453 nan 8.280 nan 0.000 0.450 193 T N 2.630 117.204 114.554 0.033 0.000 2.881 193 T HA 0.296 4.646 4.350 -0.000 0.000 0.290 193 T C -1.304 173.281 174.700 -0.192 0.000 1.000 193 T CA -0.481 61.576 62.100 -0.071 0.000 0.978 193 T CB 1.076 69.883 68.868 -0.102 0.000 0.997 193 T HN 0.719 nan 8.240 nan 0.000 0.443 194 c N 3.856 122.229 118.600 -0.378 0.000 2.295 194 c HA 0.567 5.137 4.570 -0.000 0.000 0.331 194 c C -0.193 173.647 174.090 -0.417 0.000 1.280 194 c CA -0.385 55.517 56.329 -0.712 0.000 1.746 194 c CB -0.540 41.576 42.510 -0.656 0.000 2.328 194 c HN 0.866 nan 8.230 nan 0.000 0.521 195 E N 3.511 123.468 120.200 -0.405 0.000 2.216 195 E HA 0.529 4.879 4.350 -0.000 0.000 0.260 195 E C -0.923 175.542 176.600 -0.224 0.000 0.880 195 E CA -0.227 56.028 56.400 -0.242 0.000 0.765 195 E CB 1.816 31.413 29.700 -0.171 0.000 1.174 195 E HN 0.769 nan 8.360 nan 0.000 0.417 196 A N 2.960 125.671 122.820 -0.182 0.000 2.256 196 A HA 0.450 4.770 4.320 -0.000 0.000 0.317 196 A C -0.171 177.355 177.584 -0.097 0.000 1.318 196 A CA -0.491 51.448 52.037 -0.165 0.000 0.894 196 A CB 0.744 19.624 19.000 -0.199 0.000 1.165 196 A HN 0.435 nan 8.150 nan 0.000 0.525 197 T N 3.449 117.964 114.554 -0.064 0.000 2.767 197 T HA 0.501 4.851 4.350 -0.000 0.000 0.288 197 T C -0.510 174.212 174.700 0.037 0.000 0.963 197 T CA 0.085 62.175 62.100 -0.017 0.000 1.019 197 T CB 0.220 69.075 68.868 -0.022 0.000 0.923 197 T HN 0.702 nan 8.240 nan 0.000 0.468 198 H N 1.694 120.723 119.070 -0.068 0.000 3.038 198 H HA 0.249 4.805 4.556 -0.000 0.000 0.362 198 H C 0.321 175.640 175.328 -0.015 0.000 1.167 198 H CA -0.640 55.375 56.048 -0.055 0.000 1.197 198 H CB 1.560 31.265 29.762 -0.094 0.000 1.840 198 H HN 0.513 nan 8.280 nan 0.000 0.540 199 K N 0.993 121.089 120.400 -0.507 0.000 2.442 199 K HA -0.104 4.216 4.320 -0.000 0.000 0.200 199 K C 1.480 178.024 176.600 -0.093 0.000 1.045 199 K CA 1.719 57.845 56.287 -0.269 0.000 0.937 199 K CB 0.054 32.378 32.500 -0.293 0.000 0.757 199 K HN 0.604 nan 8.250 nan 0.000 0.474 200 T N -2.235 112.353 114.554 0.057 0.000 3.007 200 T HA -0.036 4.314 4.350 -0.000 0.000 0.270 200 T C 0.886 175.645 174.700 0.098 0.000 1.107 200 T CA 0.323 62.525 62.100 0.168 0.000 1.118 200 T CB 0.173 69.229 68.868 0.313 0.000 0.889 200 T HN 0.001 nan 8.240 nan 0.000 0.506 201 S N -0.223 115.518 115.700 0.069 0.000 2.537 201 S HA 0.452 4.922 4.470 -0.000 0.000 0.271 201 S C 0.927 175.535 174.600 0.014 0.000 1.148 201 S CA -0.103 58.120 58.200 0.038 0.000 0.868 201 S CB 1.588 64.812 63.200 0.040 0.000 1.115 201 S HN 0.353 nan 8.310 nan 0.000 0.461 202 T N 0.395 114.952 114.554 0.006 0.000 2.985 202 T HA 0.153 4.503 4.350 -0.000 0.000 0.266 202 T C 0.915 175.612 174.700 -0.005 0.000 1.076 202 T CA 0.489 62.587 62.100 -0.003 0.000 1.135 202 T CB -0.228 68.637 68.868 -0.004 0.000 0.890 202 T HN 0.369 nan 8.240 nan 0.000 0.480 203 S N 3.739 119.438 115.700 -0.002 0.000 2.510 203 S HA 0.347 4.817 4.470 -0.000 0.000 0.279 203 S C -2.306 172.287 174.600 -0.011 0.000 1.284 203 S CA -1.096 57.099 58.200 -0.007 0.000 1.059 203 S CB 0.529 63.726 63.200 -0.005 0.000 0.901 203 S HN 0.323 nan 8.310 nan 0.000 0.491 204 P HA 0.262 nan 4.420 nan 0.000 0.274 204 P C -0.609 176.665 177.300 -0.042 0.000 1.231 204 P CA -0.339 62.739 63.100 -0.036 0.000 0.790 204 P CB 0.415 32.084 31.700 -0.050 0.000 0.951 205 I N 1.647 122.184 120.570 -0.055 0.000 2.342 205 I HA 0.233 4.403 4.170 -0.000 0.000 0.291 205 I C -0.288 175.775 176.117 -0.089 0.000 1.010 205 I CA -0.638 60.625 61.300 -0.061 0.000 1.308 205 I CB 1.045 39.009 38.000 -0.060 0.000 1.400 205 I HN -0.036 nan 8.210 nan 0.000 0.488 206 V N 6.510 126.377 119.914 -0.079 0.000 2.487 206 V HA 0.494 4.614 4.120 -0.000 0.000 0.298 206 V C -0.232 175.811 176.094 -0.084 0.000 1.028 206 V CA -0.800 61.443 62.300 -0.096 0.000 0.860 206 V CB 1.774 33.549 31.823 -0.079 0.000 0.991 206 V HN 0.527 nan 8.190 nan 0.000 0.427 207 K N 2.733 123.070 120.400 -0.104 0.000 2.378 207 K HA 0.873 5.193 4.320 -0.000 0.000 0.252 207 K C -0.431 176.134 176.600 -0.057 0.000 0.931 207 K CA -0.413 55.831 56.287 -0.072 0.000 0.794 207 K CB 2.217 34.670 32.500 -0.078 0.000 1.181 207 K HN 0.986 nan 8.250 nan 0.000 0.425 208 S N 0.733 116.430 115.700 -0.005 0.000 2.625 208 S HA 0.863 5.333 4.470 -0.000 0.000 0.271 208 S C -1.114 173.562 174.600 0.125 0.000 1.161 208 S CA -0.960 57.238 58.200 -0.003 0.000 0.820 208 S CB 1.156 64.317 63.200 -0.065 0.000 1.137 208 S HN 0.442 nan 8.310 nan 0.000 0.470 209 F N -0.997 119.009 119.950 0.093 0.000 2.645 209 F HA 0.775 5.302 4.527 -0.000 0.000 0.310 209 F C -1.392 174.492 175.800 0.140 0.000 1.102 209 F CA -1.082 56.974 58.000 0.095 0.000 0.952 209 F CB 0.814 39.870 39.000 0.092 0.000 1.326 209 F HN 0.501 nan 8.300 nan 0.000 0.456 210 N N 1.495 120.379 118.700 0.306 0.000 2.487 210 N HA 0.389 5.129 4.740 -0.000 0.000 0.292 210 N C 0.506 176.269 175.510 0.422 0.000 1.108 210 N CA -0.790 52.404 53.050 0.239 0.000 0.956 210 N CB 1.977 40.540 38.487 0.126 0.000 1.176 210 N HN 0.714 nan 8.380 nan 0.000 0.484 211 R N 0.316 121.030 120.500 0.356 0.000 2.193 211 R HA -0.017 4.323 4.340 -0.000 0.000 0.229 211 R C -0.055 176.347 176.300 0.170 0.000 1.110 211 R CA 0.846 57.125 56.100 0.298 0.000 0.988 211 R CB -0.073 30.319 30.300 0.153 0.000 0.871 211 R HN 0.550 nan 8.270 nan 0.000 0.458 212 N N 0.000 118.777 118.700 0.128 0.000 1.763 212 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 212 N CA 0.000 53.099 53.050 0.082 0.000 0.885 212 N CB 0.000 38.521 38.487 0.057 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667