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 1vwf_1_B DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK V 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.512 177.584 -0.120 0.000 1.274 13 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 13 A CB 0.000 18.982 19.000 -0.029 0.000 0.831 14 E N 0.438 120.513 120.200 -0.208 0.000 3.668 14 E HA -0.550 nan 4.350 nan 0.000 0.379 14 E C 1.287 177.766 176.600 -0.202 0.000 1.449 14 E CA 2.531 58.813 56.400 -0.197 0.000 1.618 14 E CB -0.971 28.739 29.700 0.017 0.000 1.529 14 E HN 0.464 8.672 8.360 -0.252 0.000 0.352 15 A N -0.093 122.666 122.820 -0.101 0.000 1.978 15 A HA -0.182 nan 4.320 nan 0.000 0.220 15 A C 1.069 178.595 177.584 -0.096 0.000 1.170 15 A CA 2.009 53.995 52.037 -0.084 0.000 0.636 15 A CB -0.381 18.597 19.000 -0.036 0.000 0.810 15 A HN 0.057 8.176 8.150 -0.053 0.000 0.448 16 G N -3.272 105.465 108.800 -0.105 0.000 2.448 16 G HA2 -0.194 nan 3.960 nan 0.000 0.219 16 G HA3 -0.194 nan 3.960 nan 0.000 0.219 16 G C 0.925 175.714 174.900 -0.185 0.000 1.127 16 G CA 1.026 46.088 45.100 -0.063 0.000 0.766 16 G HN -0.527 7.612 8.290 -0.091 0.097 0.552 17 I N 0.968 121.301 120.570 -0.396 0.000 2.339 17 I HA -0.207 nan 4.170 nan 0.000 0.245 17 I C -0.030 176.065 176.117 -0.038 0.000 1.096 17 I CA 2.385 63.493 61.300 -0.319 0.000 1.408 17 I CB 0.583 38.211 38.000 -0.620 0.000 1.092 17 I HN -0.411 7.391 8.210 -0.385 0.176 0.423 18 T N 2.162 116.621 114.554 -0.158 0.000 2.849 18 T HA -0.300 nan 4.350 nan 0.000 0.289 18 T C -0.285 174.339 174.700 -0.127 0.000 1.010 18 T CA 3.078 65.088 62.100 -0.150 0.000 1.161 18 T CB -0.909 67.869 68.868 -0.150 0.000 0.989 18 T HN -0.647 7.461 8.240 -0.219 0.000 0.523 19 G N 5.300 113.997 108.800 -0.172 0.000 2.340 19 G HA2 -0.177 nan 3.960 nan 0.000 0.282 19 G HA3 -0.177 nan 3.960 nan 0.000 0.282 19 G C -2.913 171.792 174.900 -0.326 0.000 1.312 19 G CA -0.145 44.803 45.100 -0.254 0.000 0.942 19 G HN 0.006 8.177 8.290 -0.198 0.000 0.495 20 T N 1.843 116.130 114.554 -0.445 0.000 2.767 20 T HA 0.561 nan 4.350 nan 0.000 0.284 20 T C -0.782 173.468 174.700 -0.750 0.000 0.973 20 T CA 0.196 62.001 62.100 -0.492 0.000 0.996 20 T CB 0.639 69.272 68.868 -0.392 0.000 0.927 20 T HN -0.048 7.945 8.240 -0.413 0.000 0.456 21 W N 5.761 126.832 121.300 -0.382 0.000 2.761 21 W HA 0.425 nan 4.660 nan 0.000 0.340 21 W C -1.496 174.861 176.519 -0.270 0.000 1.072 21 W CA -1.679 55.572 57.345 -0.157 0.000 1.215 21 W CB 3.500 33.051 29.460 0.152 0.000 1.420 21 W HN 0.702 8.806 8.180 -0.126 0.000 0.519 22 Y N -0.896 119.695 120.300 0.485 0.000 2.462 22 Y HA 0.402 nan 4.550 nan 0.000 0.346 22 Y C -1.298 174.780 175.900 0.297 0.000 0.976 22 Y CA -1.602 56.690 58.100 0.321 0.000 1.044 22 Y CB 2.923 41.472 38.460 0.150 0.000 1.230 22 Y HN 0.784 9.395 8.280 0.552 0.000 0.455 23 N N 1.877 120.718 118.700 0.235 0.000 2.530 23 N HA 0.485 nan 4.740 nan 0.000 0.283 23 N C 1.696 177.218 175.510 0.020 0.000 1.238 23 N CA -1.926 51.065 53.050 -0.099 0.000 0.971 23 N CB 1.191 39.360 38.487 -0.530 0.000 1.195 23 N HN -0.127 8.412 8.380 0.266 0.000 0.583 24 Q N -1.136 118.650 119.800 -0.023 0.000 2.364 24 Q HA -0.105 nan 4.340 nan 0.000 0.207 24 Q C 0.352 176.367 176.000 0.025 0.000 0.970 24 Q CA 2.289 58.103 55.803 0.019 0.000 0.888 24 Q CB -0.745 28.005 28.738 0.020 0.000 0.951 24 Q HN 0.479 8.696 8.270 -0.090 0.000 0.469 25 L N -1.836 119.403 121.223 0.027 0.000 2.607 25 L HA 0.231 nan 4.340 nan 0.000 0.228 25 L C 0.552 177.453 176.870 0.052 0.000 1.123 25 L CA -0.252 54.611 54.840 0.038 0.000 0.890 25 L CB 0.321 42.405 42.059 0.041 0.000 1.103 25 L HN -0.510 7.933 8.230 0.014 -0.204 0.468 26 G N -1.963 106.879 108.800 0.070 0.000 2.159 26 G HA2 -0.376 nan 3.960 nan 0.000 0.227 26 G HA3 -0.376 nan 3.960 nan 0.000 0.227 26 G C -0.315 174.654 174.900 0.115 0.000 0.986 26 G CA -0.155 44.996 45.100 0.086 0.000 0.651 26 G HN -0.523 7.814 8.290 0.074 -0.003 0.523 27 S N 2.122 117.894 115.700 0.119 0.000 2.601 27 S HA 0.421 nan 4.470 nan 0.000 0.271 27 S C -1.027 173.606 174.600 0.056 0.000 1.305 27 S CA 0.555 58.799 58.200 0.073 0.000 1.022 27 S CB 1.309 64.575 63.200 0.109 0.000 0.940 27 S HN -0.252 8.424 8.310 0.114 -0.298 0.525 28 T N 4.077 118.574 114.554 -0.095 0.000 2.841 28 T HA 0.767 nan 4.350 nan 0.000 0.283 28 T C -2.205 172.356 174.700 -0.232 0.000 1.000 28 T CA -0.541 61.499 62.100 -0.099 0.000 0.977 28 T CB 2.213 71.070 68.868 -0.020 0.000 0.979 28 T HN 0.516 8.651 8.240 -0.176 0.000 0.446 29 F N 6.318 126.046 119.950 -0.371 0.000 2.536 29 F HA 0.840 nan 4.527 nan 0.000 0.322 29 F C -3.077 172.553 175.800 -0.283 0.000 1.144 29 F CA -1.800 55.968 58.000 -0.388 0.000 0.924 29 F CB 3.185 41.892 39.000 -0.488 0.000 1.181 29 F HN 0.196 8.466 8.300 -0.050 0.000 0.438 30 I N 7.846 128.149 120.570 -0.445 0.000 2.362 30 I HA 0.658 nan 4.170 nan 0.000 0.289 30 I C -2.395 173.373 176.117 -0.582 0.000 0.994 30 I CA -1.043 59.988 61.300 -0.448 0.000 1.158 30 I CB 1.543 39.385 38.000 -0.264 0.000 1.315 30 I HN 0.385 8.392 8.210 -0.340 0.000 0.451 31 V N 8.272 127.829 119.914 -0.595 0.000 2.841 31 V HA 0.642 nan 4.120 nan 0.000 0.310 31 V C -2.085 173.798 176.094 -0.353 0.000 1.090 31 V CA -1.791 60.160 62.300 -0.581 0.000 0.930 31 V CB 4.668 35.918 31.823 -0.955 0.000 1.014 31 V HN 0.530 8.435 8.190 -0.474 0.000 0.425 32 T N 9.751 124.141 114.554 -0.273 0.000 2.771 32 T HA 0.568 nan 4.350 nan 0.000 0.281 32 T C -1.482 173.107 174.700 -0.185 0.000 0.982 32 T CA -1.373 60.609 62.100 -0.197 0.000 0.978 32 T CB 1.014 69.800 68.868 -0.137 0.000 0.930 32 T HN 0.391 8.472 8.240 -0.264 0.000 0.447 33 A N 7.076 129.778 122.820 -0.197 0.000 2.253 33 A HA 0.372 nan 4.320 nan 0.000 0.316 33 A C -1.033 176.537 177.584 -0.023 0.000 1.327 33 A CA -1.524 50.400 52.037 -0.189 0.000 0.917 33 A CB 1.200 19.903 19.000 -0.496 0.000 1.162 33 A HN 0.275 8.304 8.150 -0.201 0.000 0.535 34 G N 1.395 110.251 108.800 0.094 0.000 2.476 34 G HA2 0.160 nan 3.960 nan 0.000 0.286 34 G HA3 0.160 nan 3.960 nan 0.000 0.286 34 G C 0.109 175.094 174.900 0.141 0.000 1.177 34 G CA -1.159 43.990 45.100 0.082 0.000 0.870 34 G HN 0.580 8.851 8.290 0.144 0.106 0.528 35 A N 1.781 124.647 122.820 0.076 0.000 1.948 35 A HA -0.241 nan 4.320 nan 0.000 0.220 35 A C 0.400 178.006 177.584 0.036 0.000 1.177 35 A CA 2.589 54.665 52.037 0.065 0.000 0.636 35 A CB -0.232 18.786 19.000 0.030 0.000 0.815 35 A HN 0.482 8.659 8.150 0.045 0.000 0.449 36 D N -4.302 116.102 120.400 0.007 0.000 2.895 36 D HA 0.026 nan 4.640 nan 0.000 0.258 36 D C -0.305 175.928 176.300 -0.113 0.000 1.311 36 D CA -0.418 53.553 54.000 -0.048 0.000 0.843 36 D CB -0.975 39.806 40.800 -0.031 0.000 1.055 36 D HN -0.357 8.025 8.370 0.020 0.000 0.486 37 G N -1.355 107.327 108.800 -0.197 0.000 2.176 37 G HA2 -0.388 nan 3.960 nan 0.000 0.232 37 G HA3 -0.388 nan 3.960 nan 0.000 0.232 37 G C -1.907 172.948 174.900 -0.076 0.000 0.986 37 G CA 0.276 45.095 45.100 -0.467 0.000 0.643 37 G HN -0.248 7.931 8.290 -0.078 0.065 0.522 38 A N -0.204 122.672 122.820 0.094 0.000 2.363 38 A HA 0.535 nan 4.320 nan 0.000 0.270 38 A C -1.532 176.163 177.584 0.184 0.000 1.121 38 A CA -0.470 51.640 52.037 0.122 0.000 0.800 38 A CB 0.899 19.936 19.000 0.061 0.000 1.052 38 A HN -0.347 7.795 8.150 0.073 0.052 0.493 39 L N 2.174 123.473 121.223 0.126 0.000 2.341 39 L HA 0.420 nan 4.340 nan 0.000 0.278 39 L C 0.640 177.493 176.870 -0.029 0.000 1.005 39 L CA -0.550 54.302 54.840 0.019 0.000 0.818 39 L CB 1.334 43.409 42.059 0.027 0.000 1.259 39 L HN 0.280 8.501 8.230 0.126 0.085 0.418 40 T N 7.674 122.169 114.554 -0.099 0.000 2.933 40 T HA 0.799 5.093 4.350 -0.092 0.000 0.305 40 T C -1.761 172.839 174.700 -0.168 0.000 1.092 40 T CA -0.411 61.633 62.100 -0.092 0.000 1.008 40 T CB 1.762 70.597 68.868 -0.054 0.000 1.102 40 T HN 0.073 nan 8.240 nan 0.000 0.469 41 G N 3.298 112.007 108.800 -0.152 0.000 2.356 41 G HA2 0.386 nan 3.960 nan 0.000 0.281 41 G HA3 0.386 nan 3.960 nan 0.000 0.281 41 G C -2.807 172.030 174.900 -0.105 0.000 1.246 41 G CA 0.996 45.985 45.100 -0.186 0.000 0.889 41 G HN -0.372 7.860 8.290 -0.097 0.000 0.486 42 T N -2.751 111.741 114.554 -0.104 0.000 2.909 42 T HA 0.824 nan 4.350 nan 0.000 0.299 42 T C -2.526 172.230 174.700 0.094 0.000 1.073 42 T CA -1.999 60.111 62.100 0.018 0.000 0.999 42 T CB 3.462 72.334 68.868 0.008 0.000 1.098 42 T HN -0.130 7.998 8.240 -0.188 0.000 0.477 43 Y N 2.139 122.499 120.300 0.101 0.000 2.352 43 Y HA 0.583 nan 4.550 nan 0.000 0.339 43 Y C -2.543 173.522 175.900 0.275 0.000 0.992 43 Y CA -1.923 56.294 58.100 0.194 0.000 1.100 43 Y CB 3.208 41.803 38.460 0.225 0.000 1.192 43 Y HN 0.743 9.234 8.280 0.351 0.000 0.458 44 E N 4.414 124.667 120.200 0.088 0.000 2.272 44 E HA 0.540 nan 4.350 nan 0.000 0.269 44 E C -0.646 176.047 176.600 0.155 0.000 0.877 44 E CA -2.400 54.129 56.400 0.216 0.000 0.755 44 E CB 3.502 33.267 29.700 0.109 0.000 1.192 44 E HN 0.860 9.072 8.360 -0.247 0.000 0.422 45 S N 2.862 118.745 115.700 0.304 0.000 2.596 45 S HA 0.039 nan 4.470 nan 0.000 0.260 45 S C 0.234 174.913 174.600 0.132 0.000 1.336 45 S CA 1.001 59.344 58.200 0.239 0.000 0.993 45 S CB 0.560 63.906 63.200 0.244 0.000 0.923 45 S HN -0.114 8.442 8.310 0.409 0.000 0.567 46 A N 0.814 123.698 122.820 0.106 0.000 2.507 46 A HA -0.146 nan 4.320 nan 0.000 0.235 46 A C 0.148 177.766 177.584 0.056 0.000 1.070 46 A CA 1.420 53.500 52.037 0.071 0.000 0.768 46 A CB 0.168 19.201 19.000 0.055 0.000 1.011 46 A HN 0.390 8.610 8.150 0.117 0.000 0.502 47 V N -1.563 118.375 119.914 0.040 0.000 0.527 47 V HA -0.279 nan 4.120 nan 0.000 0.092 47 V C 0.703 176.816 176.094 0.030 0.000 2.190 47 V CA 0.932 63.249 62.300 0.028 0.000 3.550 47 V CB -0.529 31.307 31.823 0.022 0.000 0.840 47 V HN 0.452 8.665 8.190 0.038 0.000 0.877 48 G N 2.203 111.027 108.800 0.041 0.000 3.399 48 G HA2 -0.364 nan 3.960 nan 0.000 0.685 48 G HA3 -0.364 nan 3.960 nan 0.000 0.685 48 G C -2.253 172.654 174.900 0.011 0.000 0.952 48 G CA 0.079 45.200 45.100 0.035 0.000 0.793 48 G HN -0.092 8.164 8.290 0.056 0.067 0.492 49 N N 1.987 120.686 118.700 -0.002 0.000 3.340 49 N HA -0.029 nan 4.740 nan 0.000 0.234 49 N C -0.782 174.682 175.510 -0.077 0.000 1.196 49 N CA 0.114 53.139 53.050 -0.042 0.000 0.958 49 N CB 1.486 39.944 38.487 -0.048 0.000 1.608 49 N HN -0.287 8.099 8.380 0.009 0.000 0.515 50 A N 1.974 124.721 122.820 -0.122 0.000 2.248 50 A HA -0.089 nan 4.320 nan 0.000 0.210 50 A C -0.501 176.913 177.584 -0.283 0.000 1.174 50 A CA 2.283 54.232 52.037 -0.148 0.000 0.750 50 A CB -0.411 18.515 19.000 -0.123 0.000 0.780 50 A HN 0.579 8.656 8.150 -0.121 0.000 0.478 51 E N -4.735 115.246 120.200 -0.365 0.000 2.653 51 E HA 0.082 nan 4.350 nan 0.000 0.218 51 E C -0.270 176.184 176.600 -0.243 0.000 0.911 51 E CA 0.398 56.425 56.400 -0.621 0.000 1.355 51 E CB 1.423 30.640 29.700 -0.805 0.000 1.314 51 E HN -0.142 7.948 8.360 -0.220 0.138 0.686 52 S N -1.265 114.381 115.700 -0.089 0.000 2.582 52 S HA 0.073 nan 4.470 nan 0.000 0.234 52 S C 0.337 175.033 174.600 0.159 0.000 0.961 52 S CA -0.180 58.092 58.200 0.120 0.000 0.953 52 S CB 0.598 63.898 63.200 0.166 0.000 0.800 52 S HN -0.356 7.781 8.310 -0.088 0.120 0.471 53 R N 1.568 122.027 120.500 -0.068 0.000 2.254 53 R HA 0.351 nan 4.340 nan 0.000 0.318 53 R C -1.128 175.027 176.300 -0.241 0.000 1.031 53 R CA -0.004 56.089 56.100 -0.012 0.000 0.905 53 R CB 1.312 31.602 30.300 -0.016 0.000 1.050 53 R HN -0.537 7.566 8.270 -0.156 0.073 0.456 54 Y N 1.246 121.651 120.300 0.176 0.000 2.462 54 Y HA 0.189 nan 4.550 nan 0.000 0.346 54 Y C -0.632 175.306 175.900 0.064 0.000 0.976 54 Y CA -1.671 56.498 58.100 0.116 0.000 1.044 54 Y CB 3.184 41.696 38.460 0.086 0.000 1.230 54 Y HN 0.404 8.943 8.280 0.432 0.000 0.455 55 V N 2.920 122.924 119.914 0.149 0.000 2.585 55 V HA 0.136 nan 4.120 nan 0.000 0.296 55 V C -0.906 175.232 176.094 0.074 0.000 1.035 55 V CA 1.467 63.816 62.300 0.081 0.000 1.084 55 V CB -1.052 30.800 31.823 0.048 0.000 0.953 55 V HN 0.734 9.010 8.190 0.145 0.000 0.483 56 L N 4.230 125.490 121.223 0.061 0.000 2.333 56 L HA 0.955 nan 4.340 nan 0.000 0.269 56 L C -1.617 175.290 176.870 0.061 0.000 1.010 56 L CA -1.542 53.350 54.840 0.086 0.000 0.818 56 L CB 3.155 45.279 42.059 0.108 0.000 1.306 56 L HN 0.254 8.399 8.230 0.034 0.105 0.430 57 T N 2.461 117.086 114.554 0.119 0.000 2.956 57 T HA 0.696 nan 4.350 nan 0.000 0.312 57 T C -1.664 173.146 174.700 0.183 0.000 1.151 57 T CA -0.653 61.508 62.100 0.103 0.000 1.024 57 T CB 3.173 72.081 68.868 0.066 0.000 1.140 57 T HN -0.016 8.328 8.240 0.173 0.000 0.473 58 G N 3.506 112.409 108.800 0.173 0.000 2.561 58 G HA2 0.710 nan 3.960 nan 0.000 0.310 58 G HA3 0.710 nan 3.960 nan 0.000 0.310 58 G C -2.888 172.121 174.900 0.180 0.000 1.292 58 G CA 0.674 45.908 45.100 0.223 0.000 0.811 58 G HN -0.047 8.315 8.290 0.120 0.000 0.482 59 R N -2.790 117.834 120.500 0.206 0.000 2.740 59 R HA 0.996 nan 4.340 nan 0.000 0.273 59 R C -2.092 174.364 176.300 0.259 0.000 0.998 59 R CA -2.122 54.081 56.100 0.172 0.000 0.900 59 R CB 4.897 35.241 30.300 0.073 0.000 1.223 59 R HN 0.093 8.508 8.270 0.242 0.000 0.466 60 Y N -2.713 117.617 120.300 0.050 0.000 2.553 60 Y HA 0.604 nan 4.550 nan 0.000 0.347 60 Y C -2.076 173.848 175.900 0.040 0.000 1.019 60 Y CA -2.660 55.472 58.100 0.052 0.000 1.032 60 Y CB 2.312 40.793 38.460 0.034 0.000 1.284 60 Y HN 0.459 8.731 8.280 -0.012 0.000 0.466 61 D N 1.570 121.979 120.400 0.015 0.000 2.396 61 D HA 0.068 nan 4.640 nan 0.000 0.225 61 D C -0.925 175.374 176.300 -0.003 0.000 1.121 61 D CA -0.925 53.045 54.000 -0.049 0.000 0.853 61 D CB 0.658 41.470 40.800 0.020 0.000 1.043 61 D HN 0.249 8.712 8.370 0.155 0.000 0.500 62 S N 3.846 119.480 115.700 -0.111 0.000 2.549 62 S HA -0.052 nan 4.470 nan 0.000 0.279 62 S C -1.431 173.187 174.600 0.031 0.000 1.321 62 S CA 0.363 58.564 58.200 0.002 0.000 1.054 62 S CB 0.491 63.650 63.200 -0.069 0.000 0.899 62 S HN -0.095 8.067 8.310 -0.246 0.000 0.497 63 A N 5.329 128.190 122.820 0.070 0.000 2.385 63 A HA 0.341 nan 4.320 nan 0.000 0.290 63 A C -2.668 174.949 177.584 0.056 0.000 1.094 63 A CA -2.921 49.151 52.037 0.057 0.000 0.729 63 A CB 1.828 20.870 19.000 0.071 0.000 1.194 63 A HN -0.137 8.073 8.150 0.101 0.000 0.442 64 P HA -0.089 nan 4.420 nan 0.000 0.264 64 P C -1.937 175.386 177.300 0.038 0.000 1.236 64 P CA 0.109 63.232 63.100 0.038 0.000 0.811 64 P CB -0.407 31.310 31.700 0.028 0.000 0.840 65 A N 4.500 127.346 122.820 0.044 0.000 2.330 65 A HA 0.331 nan 4.320 nan 0.000 0.313 65 A C -0.548 177.058 177.584 0.037 0.000 1.124 65 A CA -0.964 51.098 52.037 0.042 0.000 0.774 65 A CB 2.616 21.648 19.000 0.053 0.000 1.198 65 A HN -0.277 7.903 8.150 0.049 0.000 0.465 66 T N -2.553 112.019 114.554 0.030 0.000 3.092 66 T HA 0.112 nan 4.350 nan 0.000 0.258 66 T C -0.443 174.271 174.700 0.023 0.000 1.031 66 T CA 0.769 62.884 62.100 0.025 0.000 0.925 66 T CB -0.007 68.874 68.868 0.021 0.000 1.036 66 T HN 0.563 8.820 8.240 0.028 0.000 0.544 67 D N -1.002 119.413 120.400 0.025 0.000 2.651 67 D HA -0.041 nan 4.640 nan 0.000 0.280 67 D C 0.832 177.144 176.300 0.021 0.000 1.496 67 D CA -0.491 53.522 54.000 0.021 0.000 0.792 67 D CB -0.520 40.291 40.800 0.019 0.000 1.144 67 D HN -0.286 8.042 8.370 0.028 0.059 0.470 68 G N 0.457 109.271 108.800 0.024 0.000 2.153 68 G HA2 -0.429 nan 3.960 nan 0.000 0.252 68 G HA3 -0.429 nan 3.960 nan 0.000 0.252 68 G C -0.284 174.629 174.900 0.021 0.000 0.994 68 G CA 0.571 45.684 45.100 0.021 0.000 0.698 68 G HN -0.088 8.218 8.290 0.027 0.000 0.521 69 S N 1.807 117.525 115.700 0.029 0.000 2.568 69 S HA -0.127 nan 4.470 nan 0.000 0.282 69 S C 0.458 175.083 174.600 0.042 0.000 1.338 69 S CA 0.953 59.173 58.200 0.033 0.000 1.045 69 S CB 0.662 63.886 63.200 0.039 0.000 0.873 69 S HN -0.577 7.860 8.310 0.030 -0.108 0.516 70 G N 1.139 109.964 108.800 0.041 0.000 2.606 70 G HA2 0.036 nan 3.960 nan 0.000 0.252 70 G HA3 0.036 nan 3.960 nan 0.000 0.252 70 G C -0.923 174.043 174.900 0.110 0.000 1.206 70 G CA -0.408 44.726 45.100 0.057 0.000 0.861 70 G HN -0.059 8.252 8.290 0.034 0.000 0.561 71 T N 4.026 118.689 114.554 0.181 0.000 2.728 71 T HA 0.102 nan 4.350 nan 0.000 0.296 71 T C -0.627 174.196 174.700 0.205 0.000 0.940 71 T CA 0.311 62.545 62.100 0.223 0.000 1.013 71 T CB 0.317 69.379 68.868 0.323 0.000 0.912 71 T HN -0.161 8.202 8.240 0.206 0.000 0.484 72 A N 7.509 130.427 122.820 0.164 0.000 2.440 72 A HA 0.783 nan 4.320 nan 0.000 0.251 72 A C -1.949 175.749 177.584 0.189 0.000 1.089 72 A CA -0.326 51.799 52.037 0.148 0.000 0.779 72 A CB 0.670 19.731 19.000 0.103 0.000 1.022 72 A HN 0.635 8.872 8.150 0.145 0.000 0.492 73 L N -3.140 118.198 121.223 0.191 0.000 2.600 73 L HA 1.073 nan 4.340 nan 0.000 0.257 73 L C -1.852 175.147 176.870 0.215 0.000 1.048 73 L CA -1.527 53.458 54.840 0.242 0.000 0.869 73 L CB 3.610 45.840 42.059 0.284 0.000 1.482 73 L HN 0.525 8.854 8.230 0.164 0.000 0.408 74 G N -3.478 105.480 108.800 0.263 0.000 2.732 74 G HA2 0.730 nan 3.960 nan 0.000 0.296 74 G HA3 0.730 nan 3.960 nan 0.000 0.296 74 G C -3.306 171.800 174.900 0.343 0.000 1.448 74 G CA 0.725 45.934 45.100 0.182 0.000 0.911 74 G HN -0.206 8.271 8.290 0.313 0.000 0.528 75 W N -1.245 120.144 121.300 0.149 0.000 3.075 75 W HA 0.806 nan 4.660 nan 0.000 0.334 75 W C -2.608 174.026 176.519 0.192 0.000 1.243 75 W CA -1.997 55.428 57.345 0.134 0.000 1.170 75 W CB 1.643 31.167 29.460 0.106 0.000 1.452 75 W HN 0.083 8.142 8.180 -0.202 0.000 0.572 76 T N 0.814 115.549 114.554 0.301 0.000 2.876 76 T HA 0.680 nan 4.350 nan 0.000 0.289 76 T C -1.830 172.964 174.700 0.156 0.000 1.014 76 T CA -0.360 61.837 62.100 0.162 0.000 0.986 76 T CB 2.335 71.240 68.868 0.062 0.000 1.021 76 T HN 0.421 8.875 8.240 0.357 0.000 0.458 77 V N 3.845 123.746 119.914 -0.020 0.000 2.444 77 V HA 0.584 nan 4.120 nan 0.000 0.294 77 V C -1.718 174.022 176.094 -0.589 0.000 1.022 77 V CA -1.094 61.000 62.300 -0.343 0.000 0.850 77 V CB 2.230 33.626 31.823 -0.712 0.000 0.992 77 V HN 0.566 8.738 8.190 -0.029 0.000 0.426 78 A N 5.803 128.401 122.820 -0.369 0.000 2.320 78 A HA 0.401 nan 4.320 nan 0.000 0.287 78 A C 0.064 177.466 177.584 -0.304 0.000 1.181 78 A CA -1.492 50.367 52.037 -0.296 0.000 0.831 78 A CB 0.854 19.807 19.000 -0.078 0.000 1.102 78 A HN 0.535 8.557 8.150 -0.213 0.000 0.513 79 W N 5.567 126.832 121.300 -0.058 0.000 1.395 79 W HA -0.088 nan 4.660 nan 0.000 0.451 79 W C -1.437 175.153 176.519 0.118 0.000 0.619 79 W CA -1.329 55.914 57.345 -0.169 0.000 2.212 79 W CB -0.767 28.521 29.460 -0.287 0.000 1.537 79 W HN 0.460 8.606 8.180 -0.057 0.000 0.275 80 K N 1.049 121.691 120.400 0.404 0.000 2.471 80 K HA 0.510 nan 4.320 nan 0.000 0.252 80 K C -1.922 174.850 176.600 0.286 0.000 0.938 80 K CA -0.913 55.557 56.287 0.305 0.000 0.796 80 K CB 2.509 35.089 32.500 0.134 0.000 1.161 80 K HN -0.322 8.071 8.250 0.361 0.074 0.425 81 N N 4.507 123.306 118.700 0.164 0.000 3.439 81 N HA 0.241 nan 4.740 nan 0.000 0.343 81 N C 0.913 176.424 175.510 0.001 0.000 1.597 81 N CA -1.281 51.773 53.050 0.006 0.000 0.733 81 N CB 0.936 39.287 38.487 -0.227 0.000 1.973 81 N HN 0.470 8.971 8.380 0.203 0.000 0.646 82 N N -0.619 118.036 118.700 -0.074 0.000 2.550 82 N HA -0.031 nan 4.740 nan 0.000 0.186 82 N C 0.161 175.426 175.510 -0.408 0.000 1.110 82 N CA 2.233 55.113 53.050 -0.284 0.000 0.912 82 N CB -0.255 37.934 38.487 -0.498 0.000 0.968 82 N HN 0.333 8.688 8.380 -0.041 0.000 0.448 83 Y N -3.759 116.526 120.300 -0.025 0.000 2.453 83 Y HA 0.115 nan 4.550 nan 0.000 0.247 83 Y C -0.891 175.022 175.900 0.022 0.000 1.124 83 Y CA 0.354 58.452 58.100 -0.004 0.000 1.243 83 Y CB 1.561 40.013 38.460 -0.014 0.000 1.213 83 Y HN -0.320 8.327 8.280 0.199 -0.248 0.523 84 R N -1.162 119.443 120.500 0.174 0.000 2.633 84 R HA 0.194 nan 4.340 nan 0.000 0.255 84 R C -2.911 173.471 176.300 0.136 0.000 1.106 84 R CA 0.279 56.477 56.100 0.164 0.000 0.959 84 R CB 2.736 33.175 30.300 0.233 0.000 1.259 84 R HN -0.864 7.523 8.270 0.135 -0.036 0.453 85 N N 4.268 122.990 118.700 0.036 0.000 2.504 85 N HA 0.328 nan 4.740 nan 0.000 0.280 85 N C -0.956 174.412 175.510 -0.236 0.000 1.052 85 N CA 0.091 53.082 53.050 -0.099 0.000 0.887 85 N CB 0.824 39.171 38.487 -0.233 0.000 1.323 85 N HN 0.171 8.565 8.380 0.023 0.000 0.509 86 A N 2.206 124.967 122.820 -0.099 0.000 2.308 86 A HA 0.138 nan 4.320 nan 0.000 0.217 86 A C 0.353 177.927 177.584 -0.018 0.000 1.216 86 A CA -0.182 51.818 52.037 -0.062 0.000 0.864 86 A CB 0.809 19.796 19.000 -0.021 0.000 0.902 86 A HN 0.706 8.878 8.150 0.037 0.000 0.499 87 H N -1.143 117.990 119.070 0.105 0.000 2.677 87 H HA -0.431 nan 4.556 nan 0.000 0.321 87 H C -1.758 173.613 175.328 0.073 0.000 1.171 87 H CA 0.793 56.886 56.048 0.076 0.000 1.139 87 H CB -2.846 26.943 29.762 0.045 0.000 1.515 87 H HN -0.017 8.370 8.280 -0.271 -0.269 0.423 88 S N -4.714 111.099 115.700 0.189 0.000 2.587 88 S HA 0.718 nan 4.470 nan 0.000 0.269 88 S C -2.744 171.999 174.600 0.238 0.000 1.154 88 S CA -0.351 57.963 58.200 0.190 0.000 0.824 88 S CB 4.078 67.371 63.200 0.155 0.000 1.118 88 S HN -0.260 8.161 8.310 0.185 0.000 0.462 89 A N -1.731 121.183 122.820 0.156 0.000 2.488 89 A HA 0.684 nan 4.320 nan 0.000 0.298 89 A C -2.421 175.164 177.584 0.002 0.000 1.044 89 A CA -0.238 51.797 52.037 -0.004 0.000 0.693 89 A CB 3.369 22.346 19.000 -0.038 0.000 1.272 89 A HN 0.239 8.465 8.150 0.127 0.000 0.402 90 T N 3.960 118.448 114.554 -0.109 0.000 2.807 90 T HA 0.729 nan 4.350 nan 0.000 0.279 90 T C -1.014 173.508 174.700 -0.298 0.000 0.993 90 T CA -0.992 60.952 62.100 -0.261 0.000 0.970 90 T CB 1.844 70.429 68.868 -0.471 0.000 0.950 90 T HN 0.286 8.353 8.240 -0.289 0.000 0.441 91 T N 1.707 116.090 114.554 -0.286 0.000 2.779 91 T HA 0.717 nan 4.350 nan 0.000 0.280 91 T C -0.872 173.654 174.700 -0.290 0.000 0.987 91 T CA -2.603 59.384 62.100 -0.188 0.000 0.966 91 T CB 1.160 69.971 68.868 -0.096 0.000 0.933 91 T HN 0.200 8.283 8.240 -0.263 0.000 0.442 92 W N 4.554 125.519 121.300 -0.558 0.000 2.433 92 W HA 0.559 nan 4.660 nan 0.000 0.315 92 W C -1.236 174.982 176.519 -0.503 0.000 1.087 92 W CA -1.542 55.438 57.345 -0.610 0.000 1.205 92 W CB 2.311 31.015 29.460 -1.260 0.000 1.288 92 W HN 0.642 8.710 8.180 -0.187 0.000 0.504 93 S N 1.605 117.273 115.700 -0.054 0.000 2.502 93 S HA 0.751 nan 4.470 nan 0.000 0.304 93 S C -1.508 173.117 174.600 0.040 0.000 1.097 93 S CA -1.704 56.488 58.200 -0.014 0.000 1.045 93 S CB 1.435 64.631 63.200 -0.007 0.000 1.019 93 S HN 0.377 8.685 8.310 -0.003 0.000 0.481 94 G N 3.768 112.613 108.800 0.076 0.000 2.428 94 G HA2 0.581 nan 3.960 nan 0.000 0.305 94 G HA3 0.581 nan 3.960 nan 0.000 0.305 94 G C -3.492 171.482 174.900 0.124 0.000 1.260 94 G CA 0.812 45.976 45.100 0.107 0.000 0.853 94 G HN 0.317 8.657 8.290 0.084 0.000 0.480 95 Q N -3.240 116.637 119.800 0.129 0.000 2.345 95 Q HA 0.698 nan 4.340 nan 0.000 0.275 95 Q C -2.220 173.866 176.000 0.143 0.000 1.063 95 Q CA -2.137 53.749 55.803 0.138 0.000 0.819 95 Q CB 4.339 33.138 28.738 0.102 0.000 1.356 95 Q HN -0.047 8.299 8.270 0.126 0.000 0.418 96 Y N 3.259 123.579 120.300 0.033 0.000 2.335 96 Y HA 0.307 nan 4.550 nan 0.000 0.331 96 Y C -2.412 173.520 175.900 0.053 0.000 1.094 96 Y CA -0.142 57.961 58.100 0.004 0.000 1.253 96 Y CB 1.069 39.511 38.460 -0.028 0.000 1.203 96 Y HN 0.385 8.834 8.280 0.282 0.000 0.508 97 V N 8.701 128.280 119.914 -0.559 0.000 2.487 97 V HA 0.379 nan 4.120 nan 0.000 0.298 97 V C -1.094 174.560 176.094 -0.735 0.000 1.028 97 V CA -0.980 61.029 62.300 -0.484 0.000 0.860 97 V CB 2.697 34.417 31.823 -0.171 0.000 0.991 97 V HN 0.540 8.469 8.190 -0.434 0.000 0.427 98 G N 2.614 111.044 108.800 -0.616 0.000 2.583 98 G HA2 0.584 nan 3.960 nan 0.000 0.280 98 G HA3 0.584 nan 3.960 nan 0.000 0.280 98 G C -0.906 173.949 174.900 -0.074 0.000 1.376 98 G CA -1.426 43.485 45.100 -0.316 0.000 1.043 98 G HN 0.285 8.328 8.290 -0.412 0.000 0.538 99 G N -1.705 107.109 108.800 0.022 0.000 2.472 99 G HA2 -0.262 nan 3.960 nan 0.000 0.205 99 G HA3 -0.262 nan 3.960 nan 0.000 0.205 99 G C 0.471 175.395 174.900 0.040 0.000 1.270 99 G CA -0.659 44.458 45.100 0.029 0.000 0.974 99 G HN -0.076 8.259 8.290 0.075 0.000 0.542 100 A N 2.792 125.631 122.820 0.031 0.000 1.883 100 A HA -0.150 nan 4.320 nan 0.000 0.217 100 A C 0.416 178.024 177.584 0.039 0.000 1.186 100 A CA 2.012 54.068 52.037 0.031 0.000 0.624 100 A CB 0.041 19.055 19.000 0.024 0.000 0.822 100 A HN 0.334 8.499 8.150 0.024 0.000 0.444 101 E N -1.417 118.809 120.200 0.043 0.000 2.916 101 E HA 0.189 nan 4.350 nan 0.000 0.217 101 E C -1.457 175.192 176.600 0.081 0.000 1.100 101 E CA -2.122 54.315 56.400 0.062 0.000 0.891 101 E CB -0.272 29.460 29.700 0.054 0.000 1.311 101 E HN -0.011 8.370 8.360 0.035 0.000 0.421 102 A N 3.994 126.881 122.820 0.112 0.000 2.462 102 A HA 0.217 nan 4.320 nan 0.000 0.243 102 A C -1.249 176.519 177.584 0.306 0.000 1.076 102 A CA 0.644 52.778 52.037 0.161 0.000 0.773 102 A CB 0.515 19.688 19.000 0.289 0.000 1.010 102 A HN 0.478 8.691 8.150 0.105 0.000 0.493 103 R N -1.506 119.144 120.500 0.250 0.000 2.734 103 R HA 0.685 nan 4.340 nan 0.000 0.271 103 R C -2.507 173.886 176.300 0.154 0.000 1.021 103 R CA -1.887 54.419 56.100 0.343 0.000 0.893 103 R CB 2.918 33.364 30.300 0.243 0.000 1.244 103 R HN 0.387 8.687 8.270 0.051 0.000 0.464 104 I N 0.429 121.076 120.570 0.128 0.000 2.389 104 I HA 0.372 nan 4.170 nan 0.000 0.288 104 I C -1.843 174.408 176.117 0.224 0.000 0.999 104 I CA -1.156 60.184 61.300 0.067 0.000 1.129 104 I CB 1.480 39.367 38.000 -0.189 0.000 1.288 104 I HN 0.096 8.464 8.210 0.264 0.000 0.444 105 N N 8.756 127.564 118.700 0.180 0.000 2.419 105 N HA 0.617 nan 4.740 nan 0.000 0.277 105 N C -1.585 174.049 175.510 0.206 0.000 1.006 105 N CA -0.170 52.993 53.050 0.189 0.000 0.923 105 N CB 2.172 40.729 38.487 0.117 0.000 1.140 105 N HN -0.042 8.419 8.380 0.135 0.000 0.488 106 T N -0.360 114.352 114.554 0.263 0.000 2.896 106 T HA 0.704 nan 4.350 nan 0.000 0.297 106 T C -1.206 173.624 174.700 0.218 0.000 1.108 106 T CA -2.052 60.206 62.100 0.264 0.000 1.004 106 T CB 3.168 72.292 68.868 0.428 0.000 1.159 106 T HN 0.411 8.825 8.240 0.291 0.000 0.499 107 Q N 0.614 120.486 119.800 0.120 0.000 2.348 107 Q HA 0.842 nan 4.340 nan 0.000 0.271 107 Q C -1.454 174.525 176.000 -0.037 0.000 1.067 107 Q CA -1.331 54.464 55.803 -0.013 0.000 0.839 107 Q CB 4.371 33.066 28.738 -0.072 0.000 1.354 107 Q HN 0.133 8.460 8.270 0.096 0.000 0.447 108 W N -2.631 118.567 121.300 -0.169 0.000 3.031 108 W HA 0.880 nan 4.660 nan 0.000 0.337 108 W C -2.613 173.720 176.519 -0.309 0.000 1.187 108 W CA -2.166 54.941 57.345 -0.396 0.000 1.166 108 W CB 3.220 32.172 29.460 -0.846 0.000 1.437 108 W HN 0.768 8.555 8.180 -0.654 0.000 0.551 109 L N 0.222 121.482 121.223 0.061 0.000 2.381 109 L HA 0.647 nan 4.340 nan 0.000 0.274 109 L C -2.160 174.754 176.870 0.073 0.000 0.988 109 L CA -1.030 53.847 54.840 0.062 0.000 0.824 109 L CB 2.400 44.439 42.059 -0.034 0.000 1.263 109 L HN 0.235 8.429 8.230 -0.059 0.000 0.410 110 L N 5.759 127.070 121.223 0.148 0.000 2.294 110 L HA 0.662 nan 4.340 nan 0.000 0.283 110 L C -1.909 174.974 176.870 0.023 0.000 1.015 110 L CA -1.360 53.502 54.840 0.036 0.000 0.831 110 L CB 2.204 44.253 42.059 -0.017 0.000 1.217 110 L HN 0.462 8.820 8.230 0.213 0.000 0.420 111 T N 10.822 125.383 114.554 0.012 0.000 2.794 111 T HA 0.469 nan 4.350 nan 0.000 0.280 111 T C -0.726 173.985 174.700 0.018 0.000 0.987 111 T CA -0.751 61.351 62.100 0.004 0.000 0.993 111 T CB 1.277 70.144 68.868 -0.001 0.000 0.939 111 T HN 0.695 8.942 8.240 0.012 0.000 0.449 112 S N 6.203 121.903 115.700 0.000 0.000 2.554 112 S HA 0.344 nan 4.470 nan 0.000 0.278 112 S C 0.317 174.927 174.600 0.017 0.000 1.242 112 S CA 0.128 58.337 58.200 0.016 0.000 1.051 112 S CB 1.521 64.714 63.200 -0.011 0.000 0.986 112 S HN 0.222 8.519 8.310 -0.022 0.000 0.502 113 G N 4.193 113.019 108.800 0.042 0.000 2.313 113 G HA2 -0.080 nan 3.960 nan 0.000 0.250 113 G HA3 -0.080 nan 3.960 nan 0.000 0.250 113 G C -0.425 174.469 174.900 -0.009 0.000 1.281 113 G CA 0.332 45.444 45.100 0.019 0.000 0.917 113 G HN -0.131 8.208 8.290 0.081 0.000 0.501 114 T N -1.797 112.746 114.554 -0.018 0.000 2.865 114 T HA 0.227 nan 4.350 nan 0.000 0.294 114 T C -0.321 174.369 174.700 -0.017 0.000 1.119 114 T CA -2.163 59.922 62.100 -0.026 0.000 1.007 114 T CB 2.370 71.214 68.868 -0.040 0.000 1.225 114 T HN -0.442 7.791 8.240 -0.012 0.000 0.515 115 T N -2.977 111.570 114.554 -0.012 0.000 2.868 115 T HA 0.192 nan 4.350 nan 0.000 0.292 115 T C 1.760 176.470 174.700 0.017 0.000 1.028 115 T CA -0.414 61.687 62.100 0.001 0.000 1.059 115 T CB 1.194 70.066 68.868 0.006 0.000 0.991 115 T HN -0.021 8.210 8.240 -0.015 0.000 0.531 116 E N 2.553 122.768 120.200 0.024 0.000 2.171 116 E HA -0.397 nan 4.350 nan 0.000 0.197 116 E C 1.955 178.597 176.600 0.069 0.000 0.997 116 E CA 2.657 59.081 56.400 0.040 0.000 0.810 116 E CB -0.235 29.485 29.700 0.033 0.000 0.738 116 E HN 0.679 9.049 8.360 0.017 0.000 0.467 117 A N -1.259 121.603 122.820 0.070 0.000 2.067 117 A HA -0.138 nan 4.320 nan 0.000 0.219 117 A C 0.575 178.264 177.584 0.174 0.000 1.158 117 A CA 2.235 54.337 52.037 0.108 0.000 0.661 117 A CB -0.701 18.348 19.000 0.081 0.000 0.801 117 A HN 0.157 8.337 8.150 0.050 0.000 0.452 118 N N -3.944 114.815 118.700 0.098 0.000 2.236 118 N HA 0.132 nan 4.740 nan 0.000 0.196 118 N C 0.763 176.235 175.510 -0.064 0.000 1.114 118 N CA -0.053 53.014 53.050 0.028 0.000 0.859 118 N CB 0.751 39.221 38.487 -0.028 0.000 0.982 118 N HN -0.459 7.802 8.380 0.060 0.154 0.493 119 A N 1.140 123.985 122.820 0.042 0.000 1.969 119 A HA -0.144 nan 4.320 nan 0.000 0.218 119 A C 1.347 178.935 177.584 0.008 0.000 1.169 119 A CA 3.459 55.505 52.037 0.015 0.000 0.635 119 A CB -0.797 18.238 19.000 0.058 0.000 0.810 119 A HN -0.480 7.564 8.150 0.107 0.170 0.445 120 W N -3.804 117.494 121.300 -0.004 0.000 2.364 120 W HA -0.237 nan 4.660 nan 0.000 0.281 120 W C 0.341 176.856 176.519 -0.006 0.000 1.219 120 W CA 1.364 58.705 57.345 -0.005 0.000 1.220 120 W CB -0.873 28.584 29.460 -0.006 0.000 1.127 120 W HN -0.169 8.238 8.180 0.379 0.000 0.556 121 K N -1.063 118.779 120.400 -0.931 0.000 2.699 121 K HA 0.249 nan 4.320 nan 0.000 0.210 121 K C 0.903 177.254 176.600 -0.414 0.000 1.076 121 K CA -0.622 55.152 56.287 -0.855 0.000 1.109 121 K CB -0.107 31.579 32.500 -1.356 0.000 0.862 121 K HN -0.695 6.954 8.250 -0.950 0.031 0.470 122 S N -0.125 115.429 115.700 -0.244 0.000 2.515 122 S HA -0.132 nan 4.470 nan 0.000 0.231 122 S C -0.986 173.557 174.600 -0.095 0.000 0.987 122 S CA 2.341 60.457 58.200 -0.141 0.000 0.936 122 S CB 0.768 63.918 63.200 -0.084 0.000 0.766 122 S HN -0.153 7.974 8.310 -0.207 0.058 0.528 123 T N 2.703 117.203 114.554 -0.091 0.000 2.881 123 T HA 0.408 nan 4.350 nan 0.000 0.291 123 T C -0.974 173.698 174.700 -0.045 0.000 0.990 123 T CA -0.266 61.805 62.100 -0.049 0.000 0.976 123 T CB 1.956 70.802 68.868 -0.036 0.000 0.970 123 T HN -0.610 7.502 8.240 -0.123 0.054 0.438 124 L N 7.359 128.583 121.223 0.002 0.000 2.360 124 L HA 0.452 nan 4.340 nan 0.000 0.271 124 L C -1.305 175.547 176.870 -0.030 0.000 1.057 124 L CA -0.748 54.105 54.840 0.021 0.000 0.803 124 L CB 1.972 44.113 42.059 0.136 0.000 1.207 124 L HN 0.327 8.573 8.230 0.027 0.000 0.445 125 V N 0.555 120.323 119.914 -0.244 0.000 2.789 125 V HA 0.609 nan 4.120 nan 0.000 0.311 125 V C -1.414 174.083 176.094 -0.995 0.000 1.073 125 V CA -1.843 60.124 62.300 -0.554 0.000 0.921 125 V CB 2.870 34.507 31.823 -0.310 0.000 1.009 125 V HN 0.018 8.087 8.190 -0.201 0.000 0.426 126 G N 4.867 112.597 108.800 -1.784 0.000 2.650 126 G HA2 0.374 nan 3.960 nan 0.000 0.310 126 G HA3 0.374 nan 3.960 nan 0.000 0.310 126 G C -3.653 170.487 174.900 -1.266 0.000 1.270 126 G CA 0.258 44.434 45.100 -1.539 0.000 0.810 126 G HN -0.062 7.136 8.290 -1.819 0.000 0.493 127 H N -4.651 114.053 119.070 -0.610 0.000 3.038 127 H HA 0.570 nan 4.556 nan 0.000 0.362 127 H C -1.866 173.581 175.328 0.199 0.000 1.167 127 H CA -1.548 54.405 56.048 -0.157 0.000 1.197 127 H CB 3.378 33.070 29.762 -0.117 0.000 1.840 127 H HN 0.006 7.854 8.280 -0.720 0.000 0.540 128 D N 1.299 121.943 120.400 0.406 0.000 2.671 128 D HA 0.373 nan 4.640 nan 0.000 0.232 128 D C -1.632 174.763 176.300 0.159 0.000 1.114 128 D CA -0.639 53.500 54.000 0.232 0.000 0.858 128 D CB 4.416 45.274 40.800 0.096 0.000 1.544 128 D HN -0.155 8.488 8.370 0.456 0.000 0.471 129 T N 2.489 117.056 114.554 0.023 0.000 2.792 129 T HA 0.688 nan 4.350 nan 0.000 0.280 129 T C -1.455 173.261 174.700 0.027 0.000 0.990 129 T CA -0.514 61.650 62.100 0.105 0.000 0.960 129 T CB 1.327 70.273 68.868 0.131 0.000 0.939 129 T HN -0.116 8.275 8.240 -0.041 -0.176 0.439 130 F N 5.478 125.555 119.950 0.211 0.000 2.443 130 F HA 0.625 nan 4.527 nan 0.000 0.335 130 F C -0.629 175.462 175.800 0.484 0.000 1.104 130 F CA -1.384 56.799 58.000 0.305 0.000 1.013 130 F CB 2.460 41.580 39.000 0.200 0.000 1.136 130 F HN 0.677 9.298 8.300 0.536 0.000 0.470 131 T N -1.990 112.975 114.554 0.685 0.000 2.907 131 T HA 0.606 nan 4.350 nan 0.000 0.290 131 T C 0.130 175.039 174.700 0.348 0.000 1.066 131 T CA -1.899 60.525 62.100 0.540 0.000 1.012 131 T CB 3.073 72.129 68.868 0.314 0.000 1.184 131 T HN 0.782 9.390 8.240 0.614 0.000 0.522 132 K N -0.152 120.264 120.400 0.028 0.000 2.444 132 K HA 0.110 nan 4.320 nan 0.000 0.193 132 K C -0.722 175.942 176.600 0.106 0.000 1.024 132 K CA 1.464 57.639 56.287 -0.187 0.000 1.077 132 K CB 0.307 32.593 32.500 -0.357 0.000 0.833 132 K HN 0.538 8.834 8.250 0.077 0.000 0.517 133 V N 0.000 120.013 119.914 0.166 0.000 2.409 133 V HA 0.000 nan 4.120 nan 0.000 0.244 133 V CA 0.000 62.334 62.300 0.057 0.000 1.235 133 V CB 0.000 31.842 31.823 0.032 0.000 1.184 133 V HN 0.000 8.235 8.190 0.222 0.088 0.556