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 2cnm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNTISILSTT DLPAAWQIEQ RAHAFPWSEK TFFGNQGERY LNLKLTADDR DATA SEQUENCE MAAFAITQVV LDEATLFNIA VDPDFQRRGL GRMLLEHLID ELETRGVVTL DATA SEQUENCE WLEVRASNAA AIALYESLGF NEATIRRNYY PTAQGHEDAI IMALPISMKL DATA SEQUENCE H 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 N N 2.108 120.797 118.700 -0.019 0.000 2.372 2 N HA 0.831 5.571 4.740 0.000 0.000 0.285 2 N C -1.549 173.919 175.510 -0.070 0.000 1.008 2 N CA -0.774 52.246 53.050 -0.051 0.000 0.880 2 N CB 2.265 40.720 38.487 -0.053 0.000 1.239 2 N HN 0.565 nan 8.380 nan 0.000 0.484 3 T N 1.979 116.479 114.554 -0.089 0.000 2.881 3 T HA 0.422 4.772 4.350 0.000 0.000 0.291 3 T C -0.546 174.086 174.700 -0.113 0.000 0.990 3 T CA -0.425 61.624 62.100 -0.084 0.000 0.976 3 T CB 0.792 69.632 68.868 -0.045 0.000 0.970 3 T HN 0.193 nan 8.240 nan 0.000 0.438 4 I N 3.649 124.126 120.570 -0.155 0.000 2.353 4 I HA 0.595 4.766 4.170 0.000 0.000 0.293 4 I C 0.517 176.614 176.117 -0.033 0.000 0.992 4 I CA 0.247 61.470 61.300 -0.130 0.000 1.268 4 I CB 1.398 39.247 38.000 -0.252 0.000 1.387 4 I HN 0.776 nan 8.210 nan 0.000 0.478 5 S N 5.973 121.669 115.700 -0.007 0.000 2.625 5 S HA 0.610 5.080 4.470 0.000 0.000 0.271 5 S C -0.616 174.002 174.600 0.030 0.000 1.161 5 S CA -0.999 57.211 58.200 0.016 0.000 0.820 5 S CB 1.038 64.243 63.200 0.009 0.000 1.137 5 S HN 0.238 nan 8.310 nan 0.000 0.470 6 I N 1.767 122.356 120.570 0.033 0.000 2.775 6 I HA 0.088 4.258 4.170 0.000 0.000 0.290 6 I C 0.200 176.337 176.117 0.034 0.000 1.203 6 I CA -0.218 61.105 61.300 0.037 0.000 1.433 6 I CB -0.042 37.977 38.000 0.031 0.000 1.354 6 I HN 0.750 nan 8.210 nan 0.000 0.579 7 L N 8.112 129.359 121.223 0.041 0.000 2.283 7 L HA 0.239 4.579 4.340 0.000 0.000 0.287 7 L C 0.533 177.402 176.870 -0.000 0.000 1.073 7 L CA 0.396 55.252 54.840 0.028 0.000 0.822 7 L CB 0.393 42.477 42.059 0.042 0.000 1.186 7 L HN 0.769 nan 8.230 nan 0.000 0.436 8 S N 1.725 117.424 115.700 -0.003 0.000 2.766 8 S HA 0.463 4.933 4.470 0.000 0.000 0.307 8 S C 1.047 175.635 174.600 -0.019 0.000 1.121 8 S CA -0.041 58.154 58.200 -0.008 0.000 0.980 8 S CB 1.179 64.384 63.200 0.007 0.000 1.159 8 S HN 0.596 nan 8.310 nan 0.000 0.546 9 T N 1.739 116.288 114.554 -0.008 0.000 2.720 9 T HA -0.121 4.230 4.350 0.000 0.000 0.268 9 T C 1.984 176.704 174.700 0.032 0.000 1.037 9 T CA 2.275 64.379 62.100 0.006 0.000 1.144 9 T CB -1.183 67.703 68.868 0.030 0.000 0.864 9 T HN 0.958 nan 8.240 nan 0.000 0.444 10 T N -0.008 114.566 114.554 0.035 0.000 3.113 10 T HA -0.043 4.307 4.350 0.000 0.000 0.263 10 T C 1.177 175.902 174.700 0.042 0.000 1.143 10 T CA 0.744 62.873 62.100 0.047 0.000 1.090 10 T CB -0.189 68.703 68.868 0.039 0.000 0.922 10 T HN 0.194 nan 8.240 nan 0.000 0.521 11 D N 0.658 121.071 120.400 0.022 0.000 2.348 11 D HA 0.224 4.864 4.640 0.000 0.000 0.211 11 D C 1.972 178.276 176.300 0.007 0.000 0.998 11 D CA 0.107 54.118 54.000 0.018 0.000 0.873 11 D CB 0.046 40.851 40.800 0.009 0.000 0.925 11 D HN 0.387 nan 8.370 nan 0.000 0.524 12 L N 0.984 122.196 121.223 -0.018 0.000 2.017 12 L HA -0.103 4.237 4.340 0.000 0.000 0.208 12 L C -0.423 176.456 176.870 0.016 0.000 1.073 12 L CA 1.347 56.127 54.840 -0.101 0.000 0.745 12 L CB -1.652 40.174 42.059 -0.388 0.000 0.894 12 L HN 0.001 nan 8.230 nan 0.000 0.432 13 P HA -0.211 nan 4.420 nan 0.000 0.215 13 P C 1.472 178.873 177.300 0.169 0.000 1.157 13 P CA 1.972 65.230 63.100 0.263 0.000 0.874 13 P CB -0.013 31.816 31.700 0.215 0.000 0.790 14 A N -0.364 122.512 122.820 0.093 0.000 1.930 14 A HA -0.053 4.267 4.320 0.000 0.000 0.217 14 A C 2.285 179.886 177.584 0.030 0.000 1.175 14 A CA 1.926 53.999 52.037 0.059 0.000 0.627 14 A CB -1.500 17.530 19.000 0.051 0.000 0.815 14 A HN 0.205 nan 8.150 nan 0.000 0.443 15 A N -1.490 121.321 122.820 -0.014 0.000 2.014 15 A HA -0.098 4.222 4.320 0.000 0.000 0.218 15 A C 2.037 179.428 177.584 -0.321 0.000 1.163 15 A CA 1.011 52.970 52.037 -0.131 0.000 0.652 15 A CB -0.796 18.026 19.000 -0.298 0.000 0.808 15 A HN 0.869 nan 8.150 nan 0.000 0.449 16 W N 0.507 121.452 121.300 -0.591 0.000 2.388 16 W HA -0.188 4.471 4.660 -0.002 0.000 0.294 16 W C 1.753 178.084 176.519 -0.313 0.000 1.212 16 W CA 1.501 58.396 57.345 -0.750 0.000 1.271 16 W CB -0.056 29.152 29.460 -0.420 0.000 1.126 16 W HN 0.331 nan 8.180 nan 0.000 0.535 17 Q N 0.990 120.644 119.800 -0.244 0.000 2.030 17 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 17 Q C 2.228 178.109 176.000 -0.198 0.000 0.986 17 Q CA 2.117 57.764 55.803 -0.260 0.000 0.843 17 Q CB -1.128 27.552 28.738 -0.096 0.000 0.904 17 Q HN 0.483 nan 8.270 nan 0.000 0.420 18 I N 0.597 121.142 120.570 -0.041 0.000 2.163 18 I HA -0.310 3.860 4.170 0.000 0.000 0.243 18 I C 2.400 178.549 176.117 0.054 0.000 1.085 18 I CA 1.573 62.919 61.300 0.077 0.000 1.347 18 I CB -0.416 37.762 38.000 0.298 0.000 1.044 18 I HN 0.250 nan 8.210 nan 0.000 0.408 19 E N 1.429 121.693 120.200 0.107 0.000 2.070 19 E HA -0.288 4.062 4.350 0.000 0.000 0.197 19 E C 2.143 178.673 176.600 -0.118 0.000 1.004 19 E CA 1.861 58.324 56.400 0.106 0.000 0.805 19 E CB -0.183 29.508 29.700 -0.015 0.000 0.744 19 E HN 0.479 nan 8.360 nan 0.000 0.451 20 Q N -0.611 118.945 119.800 -0.408 0.000 2.167 20 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 20 Q C 2.293 178.154 176.000 -0.232 0.000 0.970 20 Q CA 1.483 57.044 55.803 -0.405 0.000 0.855 20 Q CB -0.040 28.314 28.738 -0.639 0.000 0.911 20 Q HN 0.236 nan 8.270 nan 0.000 0.438 21 R N -0.089 120.295 120.500 -0.194 0.000 2.173 21 R HA 0.110 4.451 4.340 0.000 0.000 0.208 21 R C 2.058 178.270 176.300 -0.148 0.000 1.035 21 R CA 0.866 56.878 56.100 -0.147 0.000 1.004 21 R CB -0.039 30.192 30.300 -0.115 0.000 0.917 21 R HN 0.118 nan 8.270 nan 0.000 0.462 22 A N 0.761 123.476 122.820 -0.175 0.000 1.935 22 A HA 0.016 4.337 4.320 0.000 0.000 0.214 22 A C 0.406 177.785 177.584 -0.342 0.000 1.178 22 A CA 0.641 52.511 52.037 -0.279 0.000 0.640 22 A CB -0.064 18.708 19.000 -0.381 0.000 0.825 22 A HN 0.152 nan 8.150 nan 0.000 0.447 23 H N -1.135 117.871 119.070 -0.106 0.000 2.467 23 H HA 0.499 5.055 4.556 -0.001 0.000 0.326 23 H C 1.246 176.497 175.328 -0.129 0.000 1.094 23 H CA 0.124 56.119 56.048 -0.088 0.000 1.253 23 H CB 1.662 31.395 29.762 -0.048 0.000 1.439 23 H HN 0.261 nan 8.280 nan 0.000 0.479 24 A N 3.890 126.683 122.820 -0.046 0.000 1.933 24 A HA -0.130 4.191 4.320 0.000 0.000 0.218 24 A C 0.392 177.658 177.584 -0.529 0.000 1.175 24 A CA 1.138 52.987 52.037 -0.314 0.000 0.628 24 A CB -0.240 18.533 19.000 -0.378 0.000 0.814 24 A HN 0.456 nan 8.150 nan 0.000 0.444 25 F N 1.183 121.182 119.950 0.081 0.000 2.366 25 F HA 0.339 4.867 4.527 0.002 0.000 0.357 25 F C -2.134 173.729 175.800 0.104 0.000 1.107 25 F CA -2.823 55.231 58.000 0.090 0.000 1.208 25 F CB 0.760 39.817 39.000 0.096 0.000 1.464 25 F HN 0.059 nan 8.300 nan 0.000 0.501 26 P HA -0.011 nan 4.420 nan 0.000 0.272 26 P C -0.020 177.503 177.300 0.373 0.000 1.240 26 P CA -0.308 62.906 63.100 0.189 0.000 0.791 26 P CB 0.930 32.693 31.700 0.105 0.000 0.978 27 W N 0.542 122.029 121.300 0.311 0.000 2.042 27 W HA 0.075 4.734 4.660 -0.001 0.000 0.358 27 W C 1.128 177.897 176.519 0.416 0.000 1.325 27 W CA -0.409 57.136 57.345 0.333 0.000 1.311 27 W CB -0.953 28.732 29.460 0.375 0.000 1.210 27 W HN 0.355 nan 8.180 nan 0.000 0.620 28 S N -0.394 115.612 115.700 0.510 0.000 2.593 28 S HA 0.010 4.481 4.470 0.000 0.000 0.269 28 S C 1.043 175.790 174.600 0.246 0.000 1.334 28 S CA -0.211 58.206 58.200 0.363 0.000 1.015 28 S CB 1.255 64.562 63.200 0.179 0.000 0.912 28 S HN 0.561 nan 8.310 nan 0.000 0.541 29 E N 1.923 122.114 120.200 -0.014 0.000 2.070 29 E HA -0.284 4.066 4.350 0.000 0.000 0.197 29 E C 1.963 178.439 176.600 -0.207 0.000 1.004 29 E CA 1.847 57.889 56.400 -0.596 0.000 0.805 29 E CB -0.250 29.148 29.700 -0.504 0.000 0.744 29 E HN 0.839 nan 8.360 nan 0.000 0.451 30 K N -0.541 119.803 120.400 -0.094 0.000 2.032 30 K HA -0.117 4.203 4.320 0.000 0.000 0.209 30 K C 2.166 178.776 176.600 0.016 0.000 1.048 30 K CA 1.842 58.100 56.287 -0.049 0.000 0.927 30 K CB -0.612 31.854 32.500 -0.057 0.000 0.712 30 K HN -0.022 nan 8.250 nan 0.000 0.441 31 T N 0.827 115.395 114.554 0.022 0.000 2.833 31 T HA -0.115 4.235 4.350 0.000 0.000 0.269 31 T C 1.342 176.063 174.700 0.035 0.000 1.054 31 T CA 1.251 63.316 62.100 -0.059 0.000 1.135 31 T CB -0.342 68.425 68.868 -0.168 0.000 0.869 31 T HN 0.298 nan 8.240 nan 0.000 0.466 32 F N 0.755 120.807 119.950 0.171 0.000 2.113 32 F HA 0.009 4.538 4.527 0.004 0.000 0.297 32 F C 1.527 177.345 175.800 0.030 0.000 1.103 32 F CA 1.181 59.360 58.000 0.298 0.000 1.248 32 F CB -0.262 38.893 39.000 0.258 0.000 0.999 32 F HN 0.101 nan 8.300 nan 0.000 0.475 33 F N 0.030 119.964 119.950 -0.028 0.000 2.615 33 F HA 0.160 4.687 4.527 0.000 0.000 0.297 33 F C 2.449 178.139 175.800 -0.184 0.000 1.124 33 F CA 0.909 58.840 58.000 -0.115 0.000 1.451 33 F CB -0.903 38.041 39.000 -0.095 0.000 1.103 33 F HN 0.019 nan 8.300 nan 0.000 0.569 34 G N -0.813 107.972 108.800 -0.026 0.000 2.551 34 G HA2 -0.173 3.788 3.960 0.000 0.000 0.216 34 G HA3 -0.173 3.788 3.960 0.000 0.000 0.216 34 G C 0.699 175.458 174.900 -0.236 0.000 1.137 34 G CA -0.011 45.029 45.100 -0.100 0.000 0.798 34 G HN 0.218 nan 8.290 nan 0.000 0.536 35 N N 1.262 119.742 118.700 -0.368 0.000 3.303 35 N HA 0.238 4.978 4.740 0.000 0.000 0.304 35 N C -0.408 174.374 175.510 -1.213 0.000 1.302 35 N CA 0.104 52.765 53.050 -0.649 0.000 1.213 35 N CB 0.328 38.630 38.487 -0.308 0.000 1.481 35 N HN 0.188 nan 8.380 nan 0.000 0.546 36 Q N -0.599 118.560 119.800 -1.068 0.000 2.590 36 Q HA 0.593 4.933 4.340 0.000 0.000 0.295 36 Q C 0.452 176.271 176.000 -0.303 0.000 0.973 36 Q CA -0.718 54.666 55.803 -0.699 0.000 0.768 36 Q CB 1.766 30.289 28.738 -0.359 0.000 1.479 36 Q HN 0.306 nan 8.270 nan 0.000 0.419 37 G N 0.917 109.705 108.800 -0.021 0.000 2.513 37 G HA2 -0.223 3.737 3.960 0.000 0.000 0.227 37 G HA3 -0.223 3.737 3.960 0.000 0.000 0.227 37 G C -0.862 174.179 174.900 0.236 0.000 1.176 37 G CA -0.361 44.800 45.100 0.101 0.000 0.967 37 G HN 0.523 nan 8.290 nan 0.000 0.587 38 E N 1.557 121.869 120.200 0.188 0.000 2.480 38 E HA 0.402 4.752 4.350 0.000 0.000 0.258 38 E C 0.988 177.647 176.600 0.098 0.000 0.984 38 E CA 0.700 57.176 56.400 0.126 0.000 0.930 38 E CB 0.109 29.856 29.700 0.078 0.000 0.936 38 E HN 0.611 nan 8.360 nan 0.000 0.466 39 R N 1.003 121.509 120.500 0.010 0.000 3.922 39 R HA -0.231 4.109 4.340 0.000 0.000 0.447 39 R C -0.773 175.386 176.300 -0.236 0.000 1.035 39 R CA 0.743 56.771 56.100 -0.120 0.000 1.289 39 R CB -1.766 28.424 30.300 -0.182 0.000 1.906 39 R HN 0.485 nan 8.270 nan 0.000 0.540 40 Y N 0.657 120.947 120.300 -0.017 0.000 2.336 40 Y HA 0.328 4.879 4.550 0.002 0.000 0.335 40 Y C 0.477 176.369 175.900 -0.014 0.000 1.046 40 Y CA -0.747 57.340 58.100 -0.021 0.000 1.198 40 Y CB 1.012 39.468 38.460 -0.006 0.000 1.182 40 Y HN 0.019 nan 8.280 nan 0.000 0.502 41 L N 5.966 127.247 121.223 0.097 0.000 2.321 41 L HA 0.480 4.820 4.340 0.000 0.000 0.272 41 L C -1.315 175.626 176.870 0.117 0.000 1.050 41 L CA -0.368 54.521 54.840 0.082 0.000 0.893 41 L CB -0.365 41.715 42.059 0.035 0.000 1.272 41 L HN 0.507 nan 8.230 nan 0.000 0.435 42 N N 5.714 124.489 118.700 0.124 0.000 2.392 42 N HA 0.580 5.320 4.740 0.000 0.000 0.283 42 N C -1.070 174.503 175.510 0.104 0.000 1.003 42 N CA -0.298 52.828 53.050 0.127 0.000 0.892 42 N CB 2.197 40.740 38.487 0.094 0.000 1.193 42 N HN 0.490 nan 8.380 nan 0.000 0.487 43 L N 1.150 122.449 121.223 0.128 0.000 2.319 43 L HA 0.608 4.948 4.340 0.000 0.000 0.267 43 L C 0.256 177.203 176.870 0.129 0.000 1.011 43 L CA -0.964 53.939 54.840 0.105 0.000 0.818 43 L CB 1.939 44.056 42.059 0.096 0.000 1.316 43 L HN 0.472 nan 8.230 nan 0.000 0.432 44 K N 1.352 121.802 120.400 0.084 0.000 2.443 44 K HA 0.733 5.053 4.320 0.000 0.000 0.251 44 K C -1.615 174.987 176.600 0.004 0.000 0.972 44 K CA -0.856 55.479 56.287 0.081 0.000 0.833 44 K CB 2.845 35.393 32.500 0.079 0.000 1.317 44 K HN 0.483 nan 8.250 nan 0.000 0.441 45 L N 1.557 122.760 121.223 -0.033 0.000 2.325 45 L HA 0.406 4.746 4.340 0.000 0.000 0.281 45 L C -1.276 175.511 176.870 -0.137 0.000 1.004 45 L CA -0.214 54.566 54.840 -0.100 0.000 0.823 45 L CB 2.103 44.087 42.059 -0.125 0.000 1.236 45 L HN 0.814 nan 8.230 nan 0.000 0.415 46 T N 4.444 118.924 114.554 -0.123 0.000 2.743 46 T HA 0.583 4.933 4.350 0.000 0.000 0.292 46 T C -0.051 174.562 174.700 -0.145 0.000 0.972 46 T CA -0.359 61.661 62.100 -0.133 0.000 0.967 46 T CB 1.265 70.090 68.868 -0.071 0.000 0.926 46 T HN 0.652 nan 8.240 nan 0.000 0.459 47 A N 3.534 126.223 122.820 -0.218 0.000 2.249 47 A HA 0.516 4.836 4.320 0.000 0.000 0.314 47 A C 0.283 177.858 177.584 -0.016 0.000 1.290 47 A CA -0.715 51.249 52.037 -0.122 0.000 0.893 47 A CB -0.033 18.864 19.000 -0.173 0.000 1.165 47 A HN 0.852 nan 8.150 nan 0.000 0.530 48 D N 3.127 123.534 120.400 0.012 0.000 2.810 48 D HA -0.184 4.457 4.640 0.000 0.000 0.224 48 D C -0.093 176.224 176.300 0.027 0.000 1.222 48 D CA 1.878 55.896 54.000 0.030 0.000 0.698 48 D CB -0.769 40.065 40.800 0.057 0.000 0.961 48 D HN 0.795 nan 8.370 nan 0.000 0.403 49 D N -2.110 118.292 120.400 0.003 0.000 2.978 49 D HA -0.242 4.398 4.640 0.000 0.000 0.205 49 D C 0.511 176.815 176.300 0.006 0.000 1.093 49 D CA 1.023 55.026 54.000 0.005 0.000 1.006 49 D CB -0.540 40.270 40.800 0.016 0.000 1.116 49 D HN 0.508 nan 8.370 nan 0.000 0.419 50 R N 0.265 120.766 120.500 0.002 0.000 2.407 50 R HA 0.447 4.788 4.340 0.000 0.000 0.303 50 R C 0.513 176.737 176.300 -0.127 0.000 0.981 50 R CA -0.540 55.558 56.100 -0.004 0.000 0.905 50 R CB 1.413 31.785 30.300 0.121 0.000 1.099 50 R HN 0.122 nan 8.270 nan 0.000 0.459 51 M N 3.032 122.580 119.600 -0.087 0.000 2.217 51 M HA 0.097 4.577 4.480 0.000 0.000 0.352 51 M C 0.093 176.239 176.300 -0.258 0.000 1.376 51 M CA 0.541 55.769 55.300 -0.121 0.000 1.107 51 M CB 1.083 33.673 32.600 -0.017 0.000 1.723 51 M HN 0.790 nan 8.290 nan 0.000 0.461 52 A N 4.364 126.928 122.820 -0.426 0.000 2.167 52 A HA 0.682 5.002 4.320 0.000 0.000 0.208 52 A C 0.426 177.853 177.584 -0.261 0.000 1.198 52 A CA 0.621 52.246 52.037 -0.687 0.000 0.863 52 A CB 0.325 18.600 19.000 -1.208 0.000 0.904 52 A HN 0.912 nan 8.150 nan 0.000 0.484 53 A N -0.702 122.033 122.820 -0.141 0.000 2.612 53 A HA 0.690 5.010 4.320 0.000 0.000 0.293 53 A C -1.024 176.590 177.584 0.050 0.000 1.075 53 A CA -0.463 51.513 52.037 -0.102 0.000 0.680 53 A CB 0.585 19.505 19.000 -0.133 0.000 1.279 53 A HN 1.213 nan 8.150 nan 0.000 0.411 54 F N -1.217 118.742 119.950 0.014 0.000 2.643 54 F HA 0.952 5.479 4.527 -0.001 0.000 0.314 54 F C -0.321 175.526 175.800 0.078 0.000 1.096 54 F CA -0.916 57.115 58.000 0.052 0.000 0.953 54 F CB 1.629 40.689 39.000 0.100 0.000 1.345 54 F HN 1.205 nan 8.300 nan 0.000 0.468 55 A N 2.595 125.607 122.820 0.321 0.000 2.427 55 A HA 0.767 5.087 4.320 0.000 0.000 0.298 55 A C -1.786 175.990 177.584 0.320 0.000 1.036 55 A CA -0.638 51.547 52.037 0.248 0.000 0.701 55 A CB 1.133 20.218 19.000 0.142 0.000 1.250 55 A HN 0.640 nan 8.150 nan 0.000 0.412 56 I N 2.398 123.187 120.570 0.365 0.000 2.330 56 I HA 0.514 4.684 4.170 0.000 0.000 0.289 56 I C -0.100 176.195 176.117 0.297 0.000 1.001 56 I CA -0.007 61.513 61.300 0.366 0.000 1.193 56 I CB 0.555 38.856 38.000 0.503 0.000 1.345 56 I HN 0.556 nan 8.210 nan 0.000 0.461 57 T N 6.096 120.762 114.554 0.187 0.000 2.916 57 T HA 0.371 4.721 4.350 0.000 0.000 0.298 57 T C -0.456 174.128 174.700 -0.195 0.000 1.031 57 T CA -0.608 61.471 62.100 -0.034 0.000 0.993 57 T CB 2.516 71.387 68.868 0.006 0.000 1.045 57 T HN 0.552 nan 8.240 nan 0.000 0.454 58 Q N 2.231 121.693 119.800 -0.563 0.000 2.312 58 Q HA 0.666 5.006 4.340 0.000 0.000 0.263 58 Q C -1.459 174.310 176.000 -0.386 0.000 0.995 58 Q CA -0.718 54.684 55.803 -0.668 0.000 0.853 58 Q CB 1.362 29.491 28.738 -1.015 0.000 1.300 58 Q HN 0.472 nan 8.270 nan 0.000 0.448 59 V N 4.251 124.001 119.914 -0.274 0.000 2.370 59 V HA 0.425 4.545 4.120 0.000 0.000 0.283 59 V C -0.576 175.439 176.094 -0.132 0.000 1.023 59 V CA -0.603 61.608 62.300 -0.149 0.000 0.857 59 V CB 1.525 33.291 31.823 -0.095 0.000 0.985 59 V HN 0.579 nan 8.190 nan 0.000 0.443 60 V N 6.481 126.341 119.914 -0.091 0.000 2.483 60 V HA 0.533 4.653 4.120 0.000 0.000 0.297 60 V C 0.554 176.629 176.094 -0.032 0.000 1.027 60 V CA -0.443 61.818 62.300 -0.066 0.000 0.855 60 V CB 1.182 32.965 31.823 -0.067 0.000 0.995 60 V HN 0.861 nan 8.190 nan 0.000 0.424 61 L N 2.402 123.610 121.223 -0.026 0.000 5.712 61 L HA -0.301 4.039 4.340 0.000 0.000 0.053 61 L C 1.110 177.979 176.870 -0.003 0.000 2.787 61 L CA 1.852 56.685 54.840 -0.011 0.000 1.527 61 L CB -0.707 41.349 42.059 -0.005 0.000 2.908 61 L HN 0.965 nan 8.230 nan 0.000 0.994 62 D N -0.810 119.596 120.400 0.011 0.000 2.501 62 D HA 0.252 4.892 4.640 0.000 0.000 0.224 62 D C 0.020 176.342 176.300 0.036 0.000 1.202 62 D CA -0.020 53.989 54.000 0.017 0.000 0.829 62 D CB 0.289 41.099 40.800 0.016 0.000 1.023 62 D HN 0.565 nan 8.370 nan 0.000 0.499 63 E N -0.234 119.998 120.200 0.053 0.000 2.299 63 E HA 0.783 5.133 4.350 0.000 0.000 0.265 63 E C -1.141 175.506 176.600 0.078 0.000 0.911 63 E CA -1.345 55.123 56.400 0.114 0.000 0.789 63 E CB 2.305 32.136 29.700 0.218 0.000 1.246 63 E HN 0.169 nan 8.360 nan 0.000 0.427 64 A N 0.934 123.827 122.820 0.122 0.000 2.539 64 A HA 0.689 5.009 4.320 0.000 0.000 0.296 64 A C -1.041 176.613 177.584 0.118 0.000 1.073 64 A CA -0.628 51.434 52.037 0.041 0.000 0.700 64 A CB 2.021 21.017 19.000 -0.007 0.000 1.296 64 A HN 0.428 nan 8.150 nan 0.000 0.405 65 T N 1.784 116.317 114.554 -0.035 0.000 2.812 65 T HA 0.457 4.807 4.350 0.000 0.000 0.282 65 T C -0.694 173.939 174.700 -0.111 0.000 0.990 65 T CA -0.253 61.854 62.100 0.011 0.000 0.960 65 T CB 1.028 69.897 68.868 0.002 0.000 0.948 65 T HN 0.673 nan 8.240 nan 0.000 0.438 66 L N 4.526 125.804 121.223 0.092 0.000 2.325 66 L HA 0.361 4.702 4.340 0.000 0.000 0.284 66 L C 0.137 177.200 176.870 0.321 0.000 1.089 66 L CA -0.033 54.886 54.840 0.132 0.000 0.836 66 L CB -0.430 41.704 42.059 0.125 0.000 1.184 66 L HN 0.558 nan 8.230 nan 0.000 0.444 67 F N 2.507 122.637 119.950 0.299 0.000 2.335 67 F HA 0.202 4.729 4.527 0.001 0.000 0.296 67 F C 1.029 177.113 175.800 0.473 0.000 1.091 67 F CA 0.106 58.361 58.000 0.425 0.000 1.399 67 F CB -0.312 39.014 39.000 0.543 0.000 1.067 67 F HN 0.600 nan 8.300 nan 0.000 0.520 68 N N -0.403 118.616 118.700 0.532 0.000 2.493 68 N HA 0.237 4.977 4.740 0.000 0.000 0.279 68 N C -1.805 173.830 175.510 0.209 0.000 1.082 68 N CA -0.233 52.993 53.050 0.294 0.000 0.963 68 N CB 1.699 40.248 38.487 0.103 0.000 1.627 68 N HN 0.055 nan 8.380 nan 0.000 0.499 69 I N 2.090 122.729 120.570 0.114 0.000 2.498 69 I HA 0.858 5.028 4.170 0.000 0.000 0.290 69 I C -1.297 174.689 176.117 -0.220 0.000 1.032 69 I CA -0.504 60.767 61.300 -0.050 0.000 1.073 69 I CB 1.557 39.582 38.000 0.040 0.000 1.251 69 I HN 0.647 nan 8.210 nan 0.000 0.426 70 A N 6.846 129.315 122.820 -0.585 0.000 2.437 70 A HA 0.745 5.066 4.320 0.000 0.000 0.293 70 A C -1.793 175.469 177.584 -0.537 0.000 1.038 70 A CA -0.478 51.166 52.037 -0.655 0.000 0.708 70 A CB 1.655 20.152 19.000 -0.838 0.000 1.251 70 A HN 0.440 nan 8.150 nan 0.000 0.409 71 V N 2.568 122.294 119.914 -0.314 0.000 2.555 71 V HA 0.332 4.452 4.120 0.000 0.000 0.302 71 V C -0.092 175.935 176.094 -0.112 0.000 1.038 71 V CA -0.745 61.451 62.300 -0.174 0.000 0.887 71 V CB 1.845 33.607 31.823 -0.101 0.000 0.991 71 V HN 0.971 nan 8.190 nan 0.000 0.434 72 D N 5.399 125.795 120.400 -0.006 0.000 2.424 72 D HA 0.123 4.763 4.640 0.000 0.000 0.244 72 D C -1.684 174.646 176.300 0.051 0.000 1.134 72 D CA -1.371 52.657 54.000 0.047 0.000 0.881 72 D CB 2.233 43.133 40.800 0.168 0.000 1.191 72 D HN 0.212 nan 8.370 nan 0.000 0.445 73 P HA -0.144 nan 4.420 nan 0.000 0.218 73 P C 0.464 177.727 177.300 -0.061 0.000 1.146 73 P CA 0.936 64.005 63.100 -0.052 0.000 0.820 73 P CB 0.261 31.917 31.700 -0.074 0.000 0.778 74 D N -2.437 117.925 120.400 -0.063 0.000 2.312 74 D HA -0.035 4.605 4.640 0.000 0.000 0.211 74 D C 0.851 176.905 176.300 -0.410 0.000 0.964 74 D CA 0.960 54.814 54.000 -0.245 0.000 0.877 74 D CB -0.304 40.295 40.800 -0.334 0.000 0.924 74 D HN 0.275 nan 8.370 nan 0.000 0.515 75 F N 0.103 120.020 119.950 -0.055 0.000 2.729 75 F HA 0.245 4.771 4.527 -0.001 0.000 0.315 75 F C 0.919 176.684 175.800 -0.058 0.000 1.102 75 F CA -0.452 57.518 58.000 -0.050 0.000 1.204 75 F CB 0.432 39.405 39.000 -0.045 0.000 1.052 75 F HN -0.336 nan 8.300 nan 0.000 0.551 76 Q N 0.157 119.991 119.800 0.056 0.000 2.382 76 Q HA 0.368 4.709 4.340 0.000 0.000 0.229 76 Q C 0.529 176.524 176.000 -0.009 0.000 1.006 76 Q CA -0.268 55.539 55.803 0.007 0.000 0.916 76 Q CB 0.567 29.282 28.738 -0.038 0.000 1.235 76 Q HN 0.158 nan 8.270 nan 0.000 0.512 77 R N -0.201 120.286 120.500 -0.020 0.000 3.951 77 R HA -0.227 4.113 4.340 0.000 0.000 0.352 77 R C 0.241 176.535 176.300 -0.010 0.000 1.178 77 R CA 0.935 57.020 56.100 -0.025 0.000 0.949 77 R CB -0.915 29.363 30.300 -0.036 0.000 1.452 77 R HN 0.520 nan 8.270 nan 0.000 0.540 78 R N -0.471 120.036 120.500 0.010 0.000 2.468 78 R HA 0.169 4.509 4.340 0.000 0.000 0.280 78 R C 1.219 177.534 176.300 0.025 0.000 0.963 78 R CA 0.577 56.692 56.100 0.024 0.000 1.083 78 R CB 1.132 31.465 30.300 0.056 0.000 1.200 78 R HN 0.407 nan 8.270 nan 0.000 0.541 79 G N 0.901 109.709 108.800 0.015 0.000 2.176 79 G HA2 -0.289 3.671 3.960 0.000 0.000 0.253 79 G HA3 -0.289 3.671 3.960 0.000 0.000 0.253 79 G C 0.770 175.680 174.900 0.017 0.000 0.979 79 G CA 0.119 45.229 45.100 0.016 0.000 0.641 79 G HN 0.248 nan 8.290 nan 0.000 0.530 80 L N 0.489 121.721 121.223 0.015 0.000 2.056 80 L HA 0.116 4.456 4.340 0.000 0.000 0.207 80 L C 3.090 179.951 176.870 -0.014 0.000 1.078 80 L CA 1.667 56.505 54.840 -0.004 0.000 0.749 80 L CB -0.860 41.195 42.059 -0.007 0.000 0.901 80 L HN 0.325 nan 8.230 nan 0.000 0.433 81 G N 0.365 109.157 108.800 -0.013 0.000 2.421 81 G HA2 -0.304 3.656 3.960 0.000 0.000 0.216 81 G HA3 -0.304 3.656 3.960 0.000 0.000 0.216 81 G C 1.702 176.621 174.900 0.032 0.000 1.171 81 G CA 0.895 45.990 45.100 -0.010 0.000 0.775 81 G HN 0.311 nan 8.290 nan 0.000 0.543 82 R N -0.235 120.287 120.500 0.036 0.000 2.096 82 R HA -0.080 4.260 4.340 0.000 0.000 0.240 82 R C 2.475 178.830 176.300 0.092 0.000 1.139 82 R CA 1.983 58.124 56.100 0.068 0.000 0.952 82 R CB -0.443 29.888 30.300 0.052 0.000 0.854 82 R HN 0.400 nan 8.270 nan 0.000 0.436 83 M N 0.368 120.013 119.600 0.075 0.000 2.065 83 M HA -0.195 4.285 4.480 0.000 0.000 0.259 83 M C 2.144 178.527 176.300 0.137 0.000 1.069 83 M CA 1.719 57.084 55.300 0.109 0.000 1.110 83 M CB -0.186 32.432 32.600 0.030 0.000 1.328 83 M HN 0.373 nan 8.290 nan 0.000 0.405 84 L N 0.546 121.799 121.223 0.050 0.000 2.046 84 L HA -0.155 4.185 4.340 0.000 0.000 0.208 84 L C 2.020 178.963 176.870 0.120 0.000 1.077 84 L CA 1.750 56.615 54.840 0.041 0.000 0.747 84 L CB -0.700 41.361 42.059 0.002 0.000 0.896 84 L HN 0.351 nan 8.230 nan 0.000 0.432 85 L N -0.652 120.646 121.223 0.126 0.000 2.017 85 L HA -0.221 4.119 4.340 0.000 0.000 0.208 85 L C 2.531 179.494 176.870 0.156 0.000 1.073 85 L CA 1.583 56.514 54.840 0.151 0.000 0.745 85 L CB -0.426 41.740 42.059 0.178 0.000 0.894 85 L HN 0.312 nan 8.230 nan 0.000 0.432 86 E N -1.047 119.248 120.200 0.159 0.000 2.097 86 E HA -0.289 4.062 4.350 0.000 0.000 0.196 86 E C 2.086 178.736 176.600 0.084 0.000 1.000 86 E CA 1.690 58.160 56.400 0.117 0.000 0.804 86 E CB -0.120 29.647 29.700 0.112 0.000 0.740 86 E HN 0.531 nan 8.360 nan 0.000 0.454 87 H N -0.333 118.761 119.070 0.039 0.000 2.389 87 H HA -0.091 4.466 4.556 0.001 0.000 0.299 87 H C 1.822 177.170 175.328 0.034 0.000 1.081 87 H CA 1.065 57.132 56.048 0.031 0.000 1.345 87 H CB -0.089 29.689 29.762 0.028 0.000 1.393 87 H HN 0.063 nan 8.280 nan 0.000 0.520 88 L N 0.360 121.679 121.223 0.160 0.000 2.017 88 L HA -0.121 4.220 4.340 0.000 0.000 0.208 88 L C 1.913 178.821 176.870 0.064 0.000 1.073 88 L CA 1.559 56.463 54.840 0.105 0.000 0.745 88 L CB -0.610 41.514 42.059 0.109 0.000 0.894 88 L HN 0.282 nan 8.230 nan 0.000 0.432 89 I N -0.716 119.888 120.570 0.057 0.000 2.353 89 I HA -0.245 3.926 4.170 0.000 0.000 0.248 89 I C 2.112 178.226 176.117 -0.004 0.000 1.119 89 I CA 1.418 62.729 61.300 0.019 0.000 1.417 89 I CB -0.341 37.668 38.000 0.015 0.000 1.078 89 I HN 0.324 nan 8.210 nan 0.000 0.421 90 D N 0.703 121.095 120.400 -0.013 0.000 2.104 90 D HA -0.219 4.421 4.640 0.000 0.000 0.194 90 D C 2.179 178.468 176.300 -0.018 0.000 0.994 90 D CA 1.200 55.180 54.000 -0.034 0.000 0.830 90 D CB 0.166 40.910 40.800 -0.093 0.000 0.959 90 D HN 0.117 nan 8.370 nan 0.000 0.452 91 E N 0.008 120.207 120.200 -0.002 0.000 2.058 91 E HA -0.146 4.205 4.350 0.000 0.000 0.194 91 E C 2.432 179.028 176.600 -0.007 0.000 0.997 91 E CA 0.601 57.001 56.400 -0.000 0.000 0.801 91 E CB -0.334 29.380 29.700 0.024 0.000 0.746 91 E HN 0.432 nan 8.360 nan 0.000 0.450 92 L N 1.020 122.243 121.223 0.000 0.000 2.083 92 L HA -0.164 4.176 4.340 0.000 0.000 0.209 92 L C 2.647 179.515 176.870 -0.003 0.000 1.083 92 L CA 1.075 55.912 54.840 -0.005 0.000 0.752 92 L CB -0.496 41.560 42.059 -0.006 0.000 0.899 92 L HN 0.104 nan 8.230 nan 0.000 0.433 93 E N 0.594 120.795 120.200 0.003 0.000 2.070 93 E HA -0.271 4.079 4.350 0.000 0.000 0.197 93 E C 2.149 178.784 176.600 0.058 0.000 1.004 93 E CA 2.325 58.745 56.400 0.033 0.000 0.805 93 E CB -0.102 29.623 29.700 0.043 0.000 0.744 93 E HN 0.572 nan 8.360 nan 0.000 0.451 94 T N -1.456 113.092 114.554 -0.009 0.000 2.881 94 T HA -0.080 4.270 4.350 0.000 0.000 0.270 94 T C 1.715 176.352 174.700 -0.104 0.000 1.068 94 T CA 0.895 62.910 62.100 -0.142 0.000 1.131 94 T CB -0.273 68.487 68.868 -0.180 0.000 0.871 94 T HN 0.146 nan 8.240 nan 0.000 0.479 95 R N 0.764 121.240 120.500 -0.039 0.000 2.317 95 R HA 0.371 4.711 4.340 0.000 0.000 0.208 95 R C 1.692 177.992 176.300 -0.001 0.000 0.914 95 R CA 0.316 56.400 56.100 -0.026 0.000 1.060 95 R CB 0.010 30.296 30.300 -0.022 0.000 1.015 95 R HN 0.550 nan 8.270 nan 0.000 0.498 96 G N 1.040 109.855 108.800 0.024 0.000 2.136 96 G HA2 -0.247 3.713 3.960 0.000 0.000 0.242 96 G HA3 -0.247 3.713 3.960 0.000 0.000 0.242 96 G C 0.117 175.027 174.900 0.017 0.000 0.989 96 G CA -0.051 45.071 45.100 0.037 0.000 0.682 96 G HN 0.149 nan 8.290 nan 0.000 0.522 97 V N 0.883 120.801 119.914 0.006 0.000 2.530 97 V HA 0.421 4.541 4.120 0.000 0.000 0.282 97 V C 1.646 177.730 176.094 -0.016 0.000 1.048 97 V CA 0.312 62.611 62.300 -0.002 0.000 0.997 97 V CB 1.569 33.389 31.823 -0.007 0.000 0.987 97 V HN 0.951 nan 8.190 nan 0.000 0.477 98 V N 1.510 121.412 119.914 -0.019 0.000 3.661 98 V HA 0.397 4.518 4.120 0.000 0.000 0.271 98 V C 0.521 176.558 176.094 -0.094 0.000 1.315 98 V CA 0.432 62.705 62.300 -0.045 0.000 1.072 98 V CB 0.498 32.305 31.823 -0.027 0.000 0.830 98 V HN 0.797 nan 8.190 nan 0.000 0.443 99 T N 2.322 116.819 114.554 -0.094 0.000 3.032 99 T HA 0.652 5.002 4.350 0.000 0.000 0.312 99 T C -1.489 173.101 174.700 -0.183 0.000 1.078 99 T CA -0.137 61.834 62.100 -0.214 0.000 1.028 99 T CB 2.307 71.050 68.868 -0.209 0.000 1.091 99 T HN 0.300 nan 8.240 nan 0.000 0.457 100 L N 3.143 124.177 121.223 -0.314 0.000 2.333 100 L HA 0.807 5.147 4.340 0.000 0.000 0.280 100 L C -1.847 174.951 176.870 -0.120 0.000 1.004 100 L CA -0.398 54.368 54.840 -0.124 0.000 0.820 100 L CB 0.816 42.831 42.059 -0.074 0.000 1.247 100 L HN 0.701 nan 8.230 nan 0.000 0.416 101 W N 6.191 127.545 121.300 0.090 0.000 2.570 101 W HA 0.689 5.349 4.660 -0.000 0.000 0.337 101 W C -0.788 175.819 176.519 0.146 0.000 1.067 101 W CA -0.489 56.937 57.345 0.134 0.000 1.229 101 W CB 1.665 31.170 29.460 0.075 0.000 1.355 101 W HN 0.481 nan 8.180 nan 0.000 0.555 102 L N -0.866 120.568 121.223 0.352 0.000 2.491 102 L HA 0.749 5.089 4.340 0.000 0.000 0.254 102 L C -1.196 175.776 176.870 0.170 0.000 1.048 102 L CA -1.629 53.317 54.840 0.176 0.000 0.855 102 L CB 1.528 43.500 42.059 -0.146 0.000 1.466 102 L HN 0.222 nan 8.230 nan 0.000 0.409 103 E N 0.212 120.522 120.200 0.183 0.000 2.171 103 E HA 0.765 5.115 4.350 0.000 0.000 0.271 103 E C -1.282 175.490 176.600 0.287 0.000 0.916 103 E CA -0.596 55.912 56.400 0.180 0.000 0.774 103 E CB 2.436 32.224 29.700 0.146 0.000 1.128 103 E HN 0.645 nan 8.360 nan 0.000 0.403 104 V N 3.294 123.385 119.914 0.295 0.000 2.789 104 V HA 0.445 4.565 4.120 0.000 0.000 0.311 104 V C -0.769 175.517 176.094 0.320 0.000 1.073 104 V CA -0.894 61.593 62.300 0.310 0.000 0.921 104 V CB 1.785 33.787 31.823 0.299 0.000 1.009 104 V HN 0.648 nan 8.190 nan 0.000 0.426 105 R N 3.918 124.461 120.500 0.071 0.000 2.502 105 R HA 0.211 4.551 4.340 0.000 0.000 0.292 105 R C 1.490 177.831 176.300 0.069 0.000 0.998 105 R CA 0.606 56.658 56.100 -0.079 0.000 1.056 105 R CB 0.874 30.970 30.300 -0.340 0.000 0.939 105 R HN 0.962 nan 8.270 nan 0.000 0.411 106 A N 2.394 125.295 122.820 0.135 0.000 2.032 106 A HA -0.201 4.119 4.320 0.000 0.000 0.221 106 A C 1.864 179.485 177.584 0.060 0.000 1.165 106 A CA 2.090 54.191 52.037 0.107 0.000 0.645 106 A CB -0.281 18.790 19.000 0.119 0.000 0.807 106 A HN 0.790 nan 8.150 nan 0.000 0.453 107 S N -0.830 114.894 115.700 0.041 0.000 2.575 107 S HA 0.048 4.518 4.470 0.000 0.000 0.215 107 S C 0.725 175.324 174.600 -0.002 0.000 0.966 107 S CA 0.106 58.319 58.200 0.022 0.000 0.911 107 S CB -0.366 62.849 63.200 0.025 0.000 0.780 107 S HN 0.430 nan 8.310 nan 0.000 0.514 108 N N 2.271 120.964 118.700 -0.011 0.000 3.050 108 N HA 0.355 5.095 4.740 0.000 0.000 0.289 108 N C 1.104 176.578 175.510 -0.060 0.000 1.209 108 N CA 0.331 53.358 53.050 -0.040 0.000 1.154 108 N CB 0.300 38.759 38.487 -0.047 0.000 1.444 108 N HN 0.430 nan 8.380 nan 0.000 0.529 109 A N 2.241 125.032 122.820 -0.049 0.000 1.978 109 A HA -0.135 4.185 4.320 0.000 0.000 0.220 109 A C 2.153 179.683 177.584 -0.090 0.000 1.170 109 A CA 1.829 53.835 52.037 -0.052 0.000 0.636 109 A CB -0.466 18.513 19.000 -0.035 0.000 0.810 109 A HN 0.588 nan 8.150 nan 0.000 0.448 110 A N -0.168 122.587 122.820 -0.109 0.000 1.841 110 A HA 0.222 4.542 4.320 0.000 0.000 0.214 110 A C 2.556 179.995 177.584 -0.242 0.000 1.195 110 A CA 2.028 53.981 52.037 -0.140 0.000 0.611 110 A CB -1.206 17.720 19.000 -0.123 0.000 0.835 110 A HN 1.088 nan 8.150 nan 0.000 0.443 111 A N -0.092 122.543 122.820 -0.309 0.000 1.908 111 A HA -0.129 4.192 4.320 0.000 0.000 0.218 111 A C 2.115 179.189 177.584 -0.849 0.000 1.181 111 A CA 1.672 53.329 52.037 -0.634 0.000 0.627 111 A CB -0.717 17.985 19.000 -0.497 0.000 0.818 111 A HN 0.503 nan 8.150 nan 0.000 0.445 112 I N -0.317 120.030 120.570 -0.372 0.000 2.286 112 I HA -0.286 3.885 4.170 0.000 0.000 0.248 112 I C 2.894 178.939 176.117 -0.121 0.000 1.115 112 I CA 1.067 62.273 61.300 -0.156 0.000 1.392 112 I CB -0.234 37.754 38.000 -0.021 0.000 1.065 112 I HN 0.364 nan 8.210 nan 0.000 0.418 113 A N 0.468 123.204 122.820 -0.140 0.000 1.929 113 A HA -0.163 4.157 4.320 0.000 0.000 0.216 113 A C 2.208 179.748 177.584 -0.074 0.000 1.176 113 A CA 1.165 53.157 52.037 -0.074 0.000 0.628 113 A CB -0.692 18.269 19.000 -0.065 0.000 0.816 113 A HN 0.355 nan 8.150 nan 0.000 0.444 114 L N -0.930 120.186 121.223 -0.178 0.000 1.971 114 L HA -0.201 4.139 4.340 0.000 0.000 0.215 114 L C 2.345 179.235 176.870 0.033 0.000 1.072 114 L CA 2.176 56.937 54.840 -0.130 0.000 0.758 114 L CB -1.031 40.866 42.059 -0.270 0.000 0.889 114 L HN 0.467 nan 8.230 nan 0.000 0.433 115 Y N 0.505 120.776 120.300 -0.048 0.000 2.165 115 Y HA -0.230 4.320 4.550 0.000 0.000 0.286 115 Y C 2.677 178.670 175.900 0.156 0.000 1.155 115 Y CA 1.499 59.557 58.100 -0.070 0.000 1.164 115 Y CB -1.118 37.117 38.460 -0.375 0.000 0.978 115 Y HN 0.403 nan 8.280 nan 0.000 0.513 116 E N -0.202 120.142 120.200 0.240 0.000 2.110 116 E HA -0.179 4.172 4.350 0.000 0.000 0.193 116 E C 2.311 179.000 176.600 0.148 0.000 0.988 116 E CA 1.716 58.227 56.400 0.184 0.000 0.804 116 E CB -0.180 29.584 29.700 0.108 0.000 0.745 116 E HN 0.515 nan 8.360 nan 0.000 0.458 117 S N 0.441 116.212 115.700 0.120 0.000 2.428 117 S HA -0.045 4.425 4.470 0.000 0.000 0.230 117 S C 1.914 176.576 174.600 0.104 0.000 1.014 117 S CA 0.483 58.735 58.200 0.086 0.000 0.957 117 S CB -0.231 63.003 63.200 0.057 0.000 0.784 117 S HN 0.163 nan 8.310 nan 0.000 0.499 118 L N 0.941 122.268 121.223 0.172 0.000 2.478 118 L HA 0.277 4.617 4.340 0.000 0.000 0.223 118 L C 1.925 178.862 176.870 0.113 0.000 1.140 118 L CA 0.572 55.516 54.840 0.173 0.000 0.842 118 L CB -0.531 41.703 42.059 0.293 0.000 0.953 118 L HN 0.638 nan 8.230 nan 0.000 0.452 119 G N -1.124 107.752 108.800 0.127 0.000 2.168 119 G HA2 -0.243 3.718 3.960 0.000 0.000 0.197 119 G HA3 -0.243 3.718 3.960 0.000 0.000 0.197 119 G C 0.098 174.984 174.900 -0.023 0.000 0.997 119 G CA -0.740 44.373 45.100 0.022 0.000 0.658 119 G HN 0.082 nan 8.290 nan 0.000 0.513 120 F N 2.036 121.980 119.950 -0.010 0.000 2.518 120 F HA 0.381 4.909 4.527 0.001 0.000 0.359 120 F C 0.965 176.750 175.800 -0.024 0.000 1.118 120 F CA 0.136 58.112 58.000 -0.041 0.000 1.287 120 F CB 0.583 39.577 39.000 -0.009 0.000 1.132 120 F HN 0.033 nan 8.300 nan 0.000 0.587 121 N N 1.879 120.639 118.700 0.101 0.000 2.272 121 N HA 0.118 4.858 4.740 0.000 0.000 0.305 121 N C -0.977 174.582 175.510 0.081 0.000 1.103 121 N CA -0.844 52.247 53.050 0.068 0.000 0.791 121 N CB 1.750 40.237 38.487 -0.000 0.000 1.356 121 N HN 0.618 nan 8.380 nan 0.000 0.486 122 E N 0.854 121.105 120.200 0.086 0.000 2.415 122 E HA 0.129 4.479 4.350 0.000 0.000 0.260 122 E C 0.207 176.853 176.600 0.078 0.000 1.016 122 E CA -0.217 56.237 56.400 0.090 0.000 0.924 122 E CB 0.560 30.308 29.700 0.080 0.000 0.961 122 E HN 0.668 nan 8.360 nan 0.000 0.459 123 A N 4.126 127.013 122.820 0.111 0.000 1.887 123 A HA 0.109 4.429 4.320 0.000 0.000 0.210 123 A C 0.895 178.555 177.584 0.127 0.000 1.221 123 A CA 1.340 53.462 52.037 0.141 0.000 0.635 123 A CB -0.002 19.171 19.000 0.288 0.000 0.881 123 A HN 0.747 nan 8.150 nan 0.000 0.456 124 T N -3.563 111.064 114.554 0.122 0.000 2.762 124 T HA 0.679 5.030 4.350 0.000 0.000 0.301 124 T C -1.002 173.730 174.700 0.054 0.000 1.299 124 T CA -0.577 61.570 62.100 0.077 0.000 1.005 124 T CB 1.037 69.943 68.868 0.063 0.000 1.377 124 T HN 0.167 nan 8.240 nan 0.000 0.504 125 I N 0.832 121.422 120.570 0.033 0.000 2.509 125 I HA 0.519 4.689 4.170 0.000 0.000 0.293 125 I C -0.067 176.046 176.117 -0.007 0.000 1.020 125 I CA -1.122 60.190 61.300 0.019 0.000 1.088 125 I CB 2.044 40.068 38.000 0.039 0.000 1.267 125 I HN 0.428 nan 8.210 nan 0.000 0.430 126 R N 6.141 126.614 120.500 -0.045 0.000 2.239 126 R HA 0.452 4.792 4.340 0.000 0.000 0.332 126 R C -0.621 175.696 176.300 0.028 0.000 0.988 126 R CA -0.757 55.321 56.100 -0.037 0.000 0.859 126 R CB 1.087 31.305 30.300 -0.137 0.000 1.148 126 R HN 0.529 nan 8.270 nan 0.000 0.482 127 R N 1.631 122.155 120.500 0.040 0.000 2.491 127 R HA 0.062 4.402 4.340 0.000 0.000 0.283 127 R C 0.246 176.585 176.300 0.064 0.000 1.072 127 R CA -0.153 55.981 56.100 0.058 0.000 1.048 127 R CB 0.260 30.583 30.300 0.039 0.000 0.983 127 R HN 0.702 nan 8.270 nan 0.000 0.450 128 N N 0.787 119.544 118.700 0.096 0.000 2.708 128 N HA -0.299 4.442 4.740 0.000 0.000 0.249 128 N C 0.145 175.694 175.510 0.065 0.000 1.097 128 N CA 0.589 53.687 53.050 0.080 0.000 0.710 128 N CB -0.926 37.533 38.487 -0.047 0.000 1.032 128 N HN 0.659 nan 8.380 nan 0.000 0.551 129 Y N -0.071 120.202 120.300 -0.045 0.000 2.337 129 Y HA 0.059 4.610 4.550 0.001 0.000 0.293 129 Y C 0.264 176.064 175.900 -0.166 0.000 1.123 129 Y CA 0.939 58.946 58.100 -0.155 0.000 1.201 129 Y CB 0.227 38.534 38.460 -0.255 0.000 1.011 129 Y HN 0.145 nan 8.280 nan 0.000 0.545 130 Y N 2.653 123.061 120.300 0.180 0.000 2.320 130 Y HA 0.371 4.921 4.550 0.000 0.000 0.324 130 Y C -2.074 173.823 175.900 -0.004 0.000 1.190 130 Y CA -3.333 54.800 58.100 0.055 0.000 1.215 130 Y CB 0.504 39.050 38.460 0.144 0.000 1.221 130 Y HN -0.024 nan 8.280 nan 0.000 0.486 131 P HA 0.297 nan 4.420 nan 0.000 0.284 131 P C -0.751 176.250 177.300 -0.498 0.000 1.258 131 P CA -0.385 62.552 63.100 -0.273 0.000 0.824 131 P CB 1.818 33.280 31.700 -0.396 0.000 1.038 132 T N -2.944 111.374 114.554 -0.393 0.000 2.831 132 T HA 0.594 4.944 4.350 0.000 0.000 0.287 132 T C 1.297 175.997 174.700 -0.000 0.000 1.070 132 T CA -0.252 61.743 62.100 -0.176 0.000 1.010 132 T CB 0.781 69.661 68.868 0.020 0.000 1.264 132 T HN 0.234 nan 8.240 nan 0.000 0.532 133 A N 0.208 123.190 122.820 0.270 0.000 1.927 133 A HA -0.129 4.192 4.320 0.000 0.000 0.220 133 A C 2.097 179.716 177.584 0.059 0.000 1.185 133 A CA 1.659 53.812 52.037 0.193 0.000 0.639 133 A CB -0.841 18.247 19.000 0.148 0.000 0.820 133 A HN 0.679 nan 8.150 nan 0.000 0.451 134 Q N -2.347 117.466 119.800 0.021 0.000 2.246 134 Q HA 0.310 4.651 4.340 0.000 0.000 0.222 134 Q C 1.041 177.010 176.000 -0.052 0.000 0.851 134 Q CA 0.906 56.706 55.803 -0.006 0.000 0.945 134 Q CB 1.193 29.942 28.738 0.017 0.000 1.122 134 Q HN 0.685 nan 8.270 nan 0.000 0.508 135 G N -0.990 107.734 108.800 -0.126 0.000 3.091 135 G HA2 0.152 4.113 3.960 0.000 0.000 0.137 135 G HA3 0.152 4.113 3.960 0.000 0.000 0.137 135 G C -0.962 173.615 174.900 -0.539 0.000 1.180 135 G CA -0.480 44.464 45.100 -0.260 0.000 1.466 135 G HN 0.269 nan 8.290 nan 0.000 0.704 136 H N -0.571 118.508 119.070 0.014 0.000 2.959 136 H HA 0.848 5.405 4.556 0.001 0.000 0.296 136 H C -1.066 174.305 175.328 0.072 0.000 1.421 136 H CA -0.519 55.544 56.048 0.026 0.000 1.206 136 H CB 2.419 32.196 29.762 0.024 0.000 1.891 136 H HN 0.525 nan 8.280 nan 0.000 0.573 137 E N 0.474 120.844 120.200 0.283 0.000 2.375 137 E HA 0.169 4.520 4.350 0.000 0.000 0.280 137 E C -1.497 175.299 176.600 0.326 0.000 0.972 137 E CA -0.834 55.715 56.400 0.249 0.000 0.782 137 E CB 1.939 31.765 29.700 0.210 0.000 1.229 137 E HN 0.529 nan 8.360 nan 0.000 0.439 138 D N 1.125 121.676 120.400 0.251 0.000 2.399 138 D HA 0.336 4.976 4.640 0.000 0.000 0.241 138 D C -0.605 175.901 176.300 0.343 0.000 1.133 138 D CA 0.356 54.496 54.000 0.233 0.000 0.890 138 D CB 1.248 42.137 40.800 0.149 0.000 1.201 138 D HN 0.435 nan 8.370 nan 0.000 0.432 139 A N 2.661 125.613 122.820 0.220 0.000 2.288 139 A HA 0.491 4.811 4.320 0.000 0.000 0.320 139 A C -0.240 177.384 177.584 0.068 0.000 1.217 139 A CA -0.747 51.394 52.037 0.174 0.000 0.840 139 A CB 0.556 19.335 19.000 -0.368 0.000 1.179 139 A HN 0.449 nan 8.150 nan 0.000 0.504 140 I N 4.138 124.787 120.570 0.131 0.000 2.312 140 I HA 0.199 4.370 4.170 0.000 0.000 0.291 140 I C -0.299 175.871 176.117 0.088 0.000 1.031 140 I CA -0.246 61.114 61.300 0.098 0.000 1.293 140 I CB 0.725 38.797 38.000 0.119 0.000 1.403 140 I HN 0.396 nan 8.210 nan 0.000 0.484 141 I N 7.231 127.846 120.570 0.076 0.000 2.337 141 I HA 0.332 4.503 4.170 0.000 0.000 0.291 141 I C 0.242 176.482 176.117 0.204 0.000 1.046 141 I CA -0.053 61.329 61.300 0.137 0.000 1.324 141 I CB 0.828 38.905 38.000 0.129 0.000 1.409 141 I HN 0.495 nan 8.210 nan 0.000 0.494 142 M N 5.031 124.763 119.600 0.219 0.000 2.528 142 M HA 0.729 5.209 4.480 0.000 0.000 0.321 142 M C -0.399 176.004 176.300 0.171 0.000 1.153 142 M CA -0.595 54.827 55.300 0.203 0.000 0.951 142 M CB 2.705 35.414 32.600 0.182 0.000 1.705 142 M HN 0.639 nan 8.290 nan 0.000 0.451 143 A N 2.349 125.115 122.820 -0.090 0.000 2.393 143 A HA 0.839 5.159 4.320 0.000 0.000 0.306 143 A C -1.810 175.420 177.584 -0.590 0.000 1.050 143 A CA -0.633 51.036 52.037 -0.614 0.000 0.724 143 A CB 1.442 19.643 19.000 -1.331 0.000 1.248 143 A HN 0.759 nan 8.150 nan 0.000 0.424 144 L N 3.694 124.376 121.223 -0.902 0.000 2.298 144 L HA 0.651 4.991 4.340 0.000 0.000 0.284 144 L C -2.604 173.917 176.870 -0.582 0.000 1.013 144 L CA -1.968 52.291 54.840 -0.968 0.000 0.824 144 L CB 1.512 42.619 42.059 -1.588 0.000 1.221 144 L HN 0.346 nan 8.230 nan 0.000 0.418 145 P HA 0.254 nan 4.420 nan 0.000 0.271 145 P C -0.894 176.271 177.300 -0.225 0.000 1.226 145 P CA 0.377 63.316 63.100 -0.268 0.000 0.765 145 P CB 0.424 32.008 31.700 -0.194 0.000 0.835 146 I N 1.996 122.461 120.570 -0.175 0.000 2.371 146 I HA 0.157 4.327 4.170 0.000 0.000 0.282 146 I C 0.502 176.568 176.117 -0.085 0.000 1.031 146 I CA -0.473 60.752 61.300 -0.126 0.000 1.180 146 I CB 1.004 38.938 38.000 -0.110 0.000 1.336 146 I HN 0.192 nan 8.210 nan 0.000 0.467 147 S N 6.709 122.364 115.700 -0.076 0.000 2.560 147 S HA 0.294 4.764 4.470 0.000 0.000 0.284 147 S C 0.284 174.855 174.600 -0.048 0.000 1.327 147 S CA -0.231 57.933 58.200 -0.060 0.000 1.055 147 S CB 0.393 63.559 63.200 -0.056 0.000 0.868 147 S HN 0.442 nan 8.310 nan 0.000 0.506 148 M N 3.618 123.188 119.600 -0.051 0.000 2.200 148 M HA 0.193 4.673 4.480 0.000 0.000 0.355 148 M C 0.312 176.555 176.300 -0.095 0.000 1.283 148 M CA 0.346 55.610 55.300 -0.060 0.000 1.124 148 M CB 0.449 33.009 32.600 -0.067 0.000 1.625 148 M HN 0.476 nan 8.290 nan 0.000 0.463 149 K N 2.046 122.371 120.400 -0.125 0.000 2.168 149 K HA 0.621 4.941 4.320 0.000 0.000 0.239 149 K C -0.598 175.775 176.600 -0.379 0.000 0.999 149 K CA -0.831 55.358 56.287 -0.163 0.000 0.900 149 K CB 1.235 33.703 32.500 -0.054 0.000 1.111 149 K HN 0.558 nan 8.250 nan 0.000 0.452 150 L N 1.285 122.350 121.223 -0.263 0.000 2.453 150 L HA 0.206 4.546 4.340 0.000 0.000 0.261 150 L C 0.142 176.868 176.870 -0.241 0.000 1.179 150 L CA 0.155 54.834 54.840 -0.269 0.000 0.813 150 L CB 0.463 42.456 42.059 -0.110 0.000 1.110 150 L HN 0.648 nan 8.230 nan 0.000 0.466 151 H N 0.000 119.063 119.070 -0.012 0.000 2.539 151 H HA 0.000 4.556 4.556 0.001 0.000 0.296 151 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 151 H CB 0.000 29.756 29.762 -0.011 0.000 1.292 151 H HN 0.000 nan 8.280 nan 0.000 0.496