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 1srj_1_A DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APAXXXSGTA 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 0.000 177.495 177.584 -0.148 0.000 1.274 13 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 13 A CB 0.000 19.038 19.000 0.063 0.000 0.831 14 E N -0.296 119.887 120.200 -0.029 0.000 2.164 14 E HA -0.382 3.967 4.350 -0.001 0.000 0.233 14 E C 2.179 178.691 176.600 -0.147 0.000 1.073 14 E CA 2.530 58.879 56.400 -0.086 0.000 0.941 14 E CB -0.322 29.386 29.700 0.014 0.000 0.820 14 E HN 0.894 nan 8.360 nan 0.000 0.486 15 A N 0.846 123.618 122.820 -0.080 0.000 1.902 15 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 15 A C 2.419 179.951 177.584 -0.086 0.000 1.181 15 A CA 1.945 53.939 52.037 -0.072 0.000 0.623 15 A CB -1.263 17.719 19.000 -0.030 0.000 0.818 15 A HN 0.399 nan 8.150 nan 0.000 0.443 16 G N 0.151 108.893 108.800 -0.096 0.000 2.480 16 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.216 16 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.216 16 G C 1.536 176.336 174.900 -0.167 0.000 1.200 16 G CA 1.267 46.323 45.100 -0.073 0.000 0.782 16 G HN 0.481 nan 8.290 nan 0.000 0.554 17 I N 0.893 121.195 120.570 -0.446 0.000 2.252 17 I HA -0.061 4.109 4.170 -0.001 0.000 0.245 17 I C 1.128 177.209 176.117 -0.060 0.000 1.102 17 I CA 0.407 61.519 61.300 -0.313 0.000 1.385 17 I CB -0.699 36.912 38.000 -0.647 0.000 1.064 17 I HN -0.017 nan 8.210 nan 0.000 0.414 18 T N 1.850 116.297 114.554 -0.178 0.000 2.908 18 T HA 0.378 4.727 4.350 -0.001 0.000 0.301 18 T C 0.310 174.931 174.700 -0.131 0.000 1.019 18 T CA 0.775 62.775 62.100 -0.166 0.000 1.152 18 T CB 0.509 69.277 68.868 -0.167 0.000 0.966 18 T HN 0.690 nan 8.240 nan 0.000 0.540 19 G N 2.473 111.170 108.800 -0.171 0.000 2.339 19 G HA2 0.307 4.266 3.960 -0.001 0.000 0.275 19 G HA3 0.307 4.266 3.960 -0.001 0.000 0.275 19 G C -1.016 173.710 174.900 -0.289 0.000 1.323 19 G CA -0.911 44.038 45.100 -0.252 0.000 0.927 19 G HN 0.703 nan 8.290 nan 0.000 0.486 20 T N 0.576 114.895 114.554 -0.391 0.000 2.797 20 T HA 0.664 5.014 4.350 -0.001 0.000 0.279 20 T C -1.203 173.187 174.700 -0.517 0.000 0.991 20 T CA 0.064 61.939 62.100 -0.375 0.000 0.979 20 T CB 1.091 69.785 68.868 -0.291 0.000 0.943 20 T HN 0.515 nan 8.240 nan 0.000 0.444 21 W N 1.449 122.475 121.300 -0.457 0.000 2.962 21 W HA 0.695 5.356 4.660 0.000 0.000 0.341 21 W C -1.321 174.947 176.519 -0.418 0.000 1.155 21 W CA -1.020 56.199 57.345 -0.211 0.000 1.165 21 W CB 1.096 30.623 29.460 0.113 0.000 1.435 21 W HN 0.549 nan 8.180 nan 0.000 0.546 22 Y N 1.593 122.203 120.300 0.517 0.000 2.553 22 Y HA 0.367 4.916 4.550 -0.001 0.000 0.347 22 Y C 0.391 176.461 175.900 0.283 0.000 1.019 22 Y CA -1.283 57.016 58.100 0.331 0.000 1.032 22 Y CB 1.598 40.154 38.460 0.160 0.000 1.284 22 Y HN 0.438 nan 8.280 nan 0.000 0.466 23 N N 0.436 119.266 118.700 0.216 0.000 2.671 23 N HA 0.094 4.834 4.740 -0.001 0.000 0.303 23 N C 0.701 176.218 175.510 0.011 0.000 1.277 23 N CA -0.689 52.258 53.050 -0.172 0.000 0.933 23 N CB 0.507 38.585 38.487 -0.681 0.000 1.190 23 N HN 0.666 nan 8.380 nan 0.000 0.600 24 Q N -0.163 119.618 119.800 -0.032 0.000 2.364 24 Q HA -0.020 4.319 4.340 -0.001 0.000 0.207 24 Q C 1.154 177.178 176.000 0.041 0.000 0.970 24 Q CA 1.327 57.145 55.803 0.026 0.000 0.888 24 Q CB -0.632 28.123 28.738 0.030 0.000 0.951 24 Q HN 0.746 nan 8.270 nan 0.000 0.469 25 L N -0.383 120.870 121.223 0.051 0.000 2.509 25 L HA 0.234 4.574 4.340 -0.001 0.000 0.222 25 L C 1.220 178.135 176.870 0.074 0.000 1.123 25 L CA 0.540 55.417 54.840 0.062 0.000 0.856 25 L CB -0.050 42.053 42.059 0.075 0.000 0.985 25 L HN 0.473 nan 8.230 nan 0.000 0.456 26 G N -0.789 108.072 108.800 0.101 0.000 2.163 26 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.213 26 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.213 26 G C 0.258 175.264 174.900 0.177 0.000 0.991 26 G CA 0.055 45.223 45.100 0.113 0.000 0.653 26 G HN 0.233 nan 8.290 nan 0.000 0.518 27 S N 0.646 116.455 115.700 0.182 0.000 2.580 27 S HA 0.605 5.074 4.470 -0.001 0.000 0.274 27 S C 0.436 175.110 174.600 0.124 0.000 1.329 27 S CA 0.492 58.777 58.200 0.141 0.000 1.036 27 S CB 1.288 64.607 63.200 0.198 0.000 0.919 27 S HN 0.426 nan 8.310 nan 0.000 0.515 28 T N 3.363 117.876 114.554 -0.069 0.000 2.779 28 T HA 0.482 4.831 4.350 -0.001 0.000 0.280 28 T C -1.027 173.461 174.700 -0.353 0.000 0.987 28 T CA -0.316 61.683 62.100 -0.168 0.000 0.966 28 T CB 0.420 69.261 68.868 -0.044 0.000 0.933 28 T HN 0.429 nan 8.240 nan 0.000 0.442 29 F N 4.611 124.288 119.950 -0.455 0.000 2.460 29 F HA 0.670 5.197 4.527 -0.000 0.000 0.341 29 F C -1.417 174.202 175.800 -0.301 0.000 1.130 29 F CA -1.819 55.909 58.000 -0.454 0.000 0.962 29 F CB 0.489 39.154 39.000 -0.558 0.000 1.171 29 F HN 0.441 nan 8.300 nan 0.000 0.436 30 I N 7.461 127.784 120.570 -0.412 0.000 2.362 30 I HA 0.521 4.690 4.170 -0.001 0.000 0.289 30 I C -0.964 174.801 176.117 -0.587 0.000 0.994 30 I CA -0.971 60.074 61.300 -0.425 0.000 1.158 30 I CB 1.652 39.512 38.000 -0.233 0.000 1.315 30 I HN 0.464 nan 8.210 nan 0.000 0.451 31 V N 5.341 124.852 119.914 -0.671 0.000 2.925 31 V HA 0.591 4.711 4.120 -0.001 0.000 0.311 31 V C -0.621 175.235 176.094 -0.396 0.000 1.104 31 V CA -0.043 61.864 62.300 -0.656 0.000 0.954 31 V CB 2.744 33.864 31.823 -1.173 0.000 1.022 31 V HN 0.737 nan 8.190 nan 0.000 0.427 32 T N 5.328 119.699 114.554 -0.306 0.000 2.809 32 T HA 0.691 5.040 4.350 -0.001 0.000 0.284 32 T C -0.315 174.257 174.700 -0.213 0.000 0.992 32 T CA 0.026 61.996 62.100 -0.218 0.000 0.957 32 T CB 1.353 70.134 68.868 -0.145 0.000 0.942 32 T HN 1.079 nan 8.240 nan 0.000 0.439 33 A N 2.926 125.599 122.820 -0.246 0.000 2.269 33 A HA 0.733 5.053 4.320 -0.001 0.000 0.302 33 A C 0.789 178.347 177.584 -0.044 0.000 1.266 33 A CA -0.574 51.296 52.037 -0.278 0.000 0.894 33 A CB 0.166 18.751 19.000 -0.691 0.000 1.147 33 A HN 0.917 nan 8.150 nan 0.000 0.537 34 G N 0.395 109.254 108.800 0.099 0.000 2.476 34 G HA2 0.486 4.445 3.960 -0.001 0.000 0.286 34 G HA3 0.486 4.445 3.960 -0.001 0.000 0.286 34 G C 1.009 176.005 174.900 0.160 0.000 1.177 34 G CA 0.079 45.236 45.100 0.096 0.000 0.870 34 G HN 1.244 nan 8.290 nan 0.000 0.528 35 A N 0.468 123.336 122.820 0.081 0.000 2.070 35 A HA -0.042 4.277 4.320 -0.001 0.000 0.220 35 A C 1.792 179.388 177.584 0.020 0.000 1.159 35 A CA 1.925 53.999 52.037 0.061 0.000 0.656 35 A CB -0.192 18.827 19.000 0.031 0.000 0.800 35 A HN 0.649 nan 8.150 nan 0.000 0.453 36 D N -1.862 118.546 120.400 0.015 0.000 2.319 36 D HA 0.253 4.893 4.640 -0.001 0.000 0.230 36 D C 1.094 177.355 176.300 -0.065 0.000 1.094 36 D CA 0.784 54.771 54.000 -0.022 0.000 0.856 36 D CB -0.652 40.145 40.800 -0.006 0.000 0.915 36 D HN 0.733 nan 8.370 nan 0.000 0.517 37 G N -0.501 108.236 108.800 -0.104 0.000 2.157 37 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.248 37 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.248 37 G C 0.449 175.372 174.900 0.038 0.000 0.979 37 G CA 0.096 45.005 45.100 -0.318 0.000 0.650 37 G HN 0.821 nan 8.290 nan 0.000 0.529 38 A N -0.062 122.851 122.820 0.154 0.000 2.340 38 A HA 0.796 5.115 4.320 -0.001 0.000 0.268 38 A C 0.226 177.922 177.584 0.187 0.000 1.100 38 A CA -0.014 52.113 52.037 0.150 0.000 0.803 38 A CB 0.580 19.626 19.000 0.076 0.000 1.043 38 A HN 0.858 nan 8.150 nan 0.000 0.488 39 L N 1.749 123.045 121.223 0.122 0.000 2.365 39 L HA 0.708 5.047 4.340 -0.001 0.000 0.273 39 L C 0.113 176.976 176.870 -0.012 0.000 1.000 39 L CA -0.456 54.393 54.840 0.014 0.000 0.819 39 L CB 2.448 44.513 42.059 0.010 0.000 1.284 39 L HN 0.923 nan 8.230 nan 0.000 0.418 40 T N -0.689 113.819 114.554 -0.077 0.000 2.923 40 T HA 0.906 5.256 4.350 -0.001 0.000 0.311 40 T C -0.377 174.245 174.700 -0.130 0.000 1.183 40 T CA -0.207 61.854 62.100 -0.065 0.000 1.020 40 T CB 2.473 71.318 68.868 -0.039 0.000 1.165 40 T HN 0.960 nan 8.240 nan 0.000 0.482 41 G N 0.271 109.010 108.800 -0.102 0.000 2.356 41 G HA2 0.539 4.498 3.960 -0.001 0.000 0.281 41 G HA3 0.539 4.498 3.960 -0.001 0.000 0.281 41 G C -1.271 173.599 174.900 -0.050 0.000 1.246 41 G CA -0.073 44.945 45.100 -0.137 0.000 0.889 41 G HN 0.976 nan 8.290 nan 0.000 0.486 42 T N -0.850 113.674 114.554 -0.049 0.000 2.900 42 T HA 0.628 4.978 4.350 -0.001 0.000 0.303 42 T C -2.128 172.660 174.700 0.146 0.000 1.142 42 T CA -0.300 61.838 62.100 0.063 0.000 1.007 42 T CB 1.561 70.445 68.868 0.027 0.000 1.156 42 T HN 0.663 nan 8.240 nan 0.000 0.490 43 Y N 1.992 122.370 120.300 0.130 0.000 2.376 43 Y HA 0.597 5.147 4.550 0.000 0.000 0.340 43 Y C -0.350 175.752 175.900 0.337 0.000 0.965 43 Y CA -0.792 57.434 58.100 0.211 0.000 1.078 43 Y CB 1.579 40.149 38.460 0.184 0.000 1.193 43 Y HN 0.645 nan 8.280 nan 0.000 0.452 44 E N 3.955 124.218 120.200 0.106 0.000 2.207 44 E HA 0.339 4.688 4.350 -0.001 0.000 0.250 44 E C -1.399 175.332 176.600 0.219 0.000 0.890 44 E CA -0.433 56.111 56.400 0.240 0.000 0.749 44 E CB 1.060 30.829 29.700 0.116 0.000 1.193 44 E HN 0.502 nan 8.360 nan 0.000 0.423 45 S N 2.791 118.768 115.700 0.462 0.000 2.562 45 S HA 0.510 4.979 4.470 -0.001 0.000 0.275 45 S C 0.733 175.449 174.600 0.192 0.000 1.281 45 S CA 0.173 58.601 58.200 0.379 0.000 1.045 45 S CB 1.301 64.707 63.200 0.345 0.000 0.962 45 S HN 0.661 nan 8.310 nan 0.000 0.503 46 A N 3.767 126.670 122.820 0.137 0.000 2.147 46 A HA 0.399 4.718 4.320 -0.001 0.000 0.211 46 A C 0.660 178.256 177.584 0.021 0.000 1.160 46 A CA 0.700 52.783 52.037 0.076 0.000 0.781 46 A CB -0.243 18.804 19.000 0.078 0.000 0.842 46 A HN 1.144 nan 8.150 nan 0.000 0.475 47 V N -5.067 114.832 119.914 -0.024 0.000 3.074 47 V HA 0.913 5.032 4.120 -0.001 0.000 0.314 47 V C 0.282 176.255 176.094 -0.201 0.000 1.117 47 V CA -0.295 61.952 62.300 -0.089 0.000 1.014 47 V CB 0.777 32.552 31.823 -0.080 0.000 1.057 47 V HN 1.839 nan 8.190 nan 0.000 0.438 48 G N 2.287 110.975 108.800 -0.186 0.000 2.548 48 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.208 48 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.208 48 G C -0.320 174.484 174.900 -0.160 0.000 1.308 48 G CA 0.134 45.090 45.100 -0.241 0.000 0.924 48 G HN 2.108 nan 8.290 nan 0.000 0.540 49 N N 1.155 119.756 118.700 -0.166 0.000 3.331 49 N HA 0.597 5.336 4.740 -0.001 0.000 0.303 49 N C 0.260 175.750 175.510 -0.033 0.000 1.326 49 N CA 1.037 54.041 53.050 -0.076 0.000 1.207 49 N CB -0.212 38.233 38.487 -0.071 0.000 1.477 49 N HN 1.309 nan 8.380 nan 0.000 0.541 50 A N 0.945 123.757 122.820 -0.013 0.000 2.346 50 A HA 0.850 5.169 4.320 -0.001 0.000 0.313 50 A C -0.764 176.921 177.584 0.167 0.000 1.140 50 A CA -0.597 51.516 52.037 0.128 0.000 0.826 50 A CB 1.038 20.083 19.000 0.075 0.000 1.332 50 A HN 0.631 nan 8.150 nan 0.000 0.457 51 E N -0.332 120.040 120.200 0.287 0.000 2.935 51 E HA 0.478 4.827 4.350 -0.001 0.000 0.321 51 E C -0.478 176.135 176.600 0.022 0.000 1.070 51 E CA 0.081 56.556 56.400 0.125 0.000 0.882 51 E CB 0.367 30.093 29.700 0.043 0.000 1.224 51 E HN 2.159 nan 8.360 nan 0.000 0.445 52 S N 0.999 116.686 115.700 -0.021 0.000 3.795 52 S HA -0.191 4.279 4.470 -0.001 0.000 0.639 52 S C -0.544 174.014 174.600 -0.069 0.000 2.014 52 S CA 0.489 58.632 58.200 -0.095 0.000 2.183 52 S CB -0.375 62.711 63.200 -0.191 0.000 0.328 52 S HN 1.012 nan 8.310 nan 0.000 1.794 53 R N 0.457 120.910 120.500 -0.078 0.000 2.596 53 R HA 0.712 5.051 4.340 -0.001 0.000 0.267 53 R C -1.144 175.063 176.300 -0.154 0.000 1.026 53 R CA -0.563 55.552 56.100 0.025 0.000 1.087 53 R CB 0.307 30.661 30.300 0.090 0.000 1.132 53 R HN 0.581 nan 8.270 nan 0.000 0.531 54 Y N -0.543 119.882 120.300 0.208 0.000 2.512 54 Y HA 0.310 4.860 4.550 -0.000 0.000 0.348 54 Y C 0.045 175.999 175.900 0.089 0.000 0.990 54 Y CA -1.229 56.958 58.100 0.145 0.000 1.033 54 Y CB 2.057 40.599 38.460 0.136 0.000 1.259 54 Y HN 0.243 nan 8.280 nan 0.000 0.461 55 V N 4.415 124.441 119.914 0.186 0.000 2.715 55 V HA 0.231 4.351 4.120 -0.001 0.000 0.299 55 V C -0.211 175.934 176.094 0.085 0.000 1.054 55 V CA -0.153 62.209 62.300 0.102 0.000 1.077 55 V CB 0.615 32.478 31.823 0.066 0.000 0.972 55 V HN 0.585 nan 8.190 nan 0.000 0.484 56 L N 3.131 124.398 121.223 0.073 0.000 2.354 56 L HA 1.004 5.344 4.340 -0.001 0.000 0.264 56 L C -0.505 176.408 176.870 0.072 0.000 1.008 56 L CA -0.201 54.693 54.840 0.090 0.000 0.819 56 L CB 2.351 44.478 42.059 0.112 0.000 1.339 56 L HN 0.541 nan 8.230 nan 0.000 0.420 57 T N 0.468 115.092 114.554 0.118 0.000 2.956 57 T HA 0.888 5.237 4.350 -0.001 0.000 0.312 57 T C -0.574 174.231 174.700 0.176 0.000 1.151 57 T CA 0.168 62.330 62.100 0.103 0.000 1.024 57 T CB 1.316 70.224 68.868 0.068 0.000 1.140 57 T HN 1.376 nan 8.240 nan 0.000 0.473 58 G N 2.776 111.675 108.800 0.165 0.000 2.619 58 G HA2 0.725 4.685 3.960 -0.001 0.000 0.305 58 G HA3 0.725 4.685 3.960 -0.001 0.000 0.305 58 G C -2.006 173.001 174.900 0.179 0.000 1.330 58 G CA -0.768 44.462 45.100 0.218 0.000 0.789 58 G HN 0.694 nan 8.290 nan 0.000 0.487 59 R N -1.222 119.401 120.500 0.205 0.000 2.808 59 R HA 0.656 4.995 4.340 -0.001 0.000 0.272 59 R C -1.552 174.914 176.300 0.275 0.000 0.995 59 R CA -0.687 55.527 56.100 0.190 0.000 0.917 59 R CB 1.700 32.058 30.300 0.096 0.000 1.217 59 R HN 0.899 nan 8.270 nan 0.000 0.471 60 Y N -2.225 118.102 120.300 0.046 0.000 2.655 60 Y HA 0.448 4.998 4.550 -0.001 0.000 0.336 60 Y C -1.013 174.907 175.900 0.033 0.000 1.154 60 Y CA -1.611 56.516 58.100 0.046 0.000 1.055 60 Y CB 0.973 39.448 38.460 0.025 0.000 1.295 60 Y HN 0.434 nan 8.280 nan 0.000 0.465 61 D N 1.169 121.522 120.400 -0.079 0.000 2.352 61 D HA 0.168 4.808 4.640 -0.001 0.000 0.245 61 D C 0.609 176.743 176.300 -0.276 0.000 1.224 61 D CA 0.370 54.280 54.000 -0.149 0.000 0.879 61 D CB 0.997 41.803 40.800 0.010 0.000 1.057 61 D HN 0.682 nan 8.370 nan 0.000 0.491 62 S N 2.337 117.759 115.700 -0.463 0.000 2.607 62 S HA 0.163 4.633 4.470 -0.001 0.000 0.224 62 S C 0.913 175.464 174.600 -0.082 0.000 0.969 62 S CA -0.040 57.953 58.200 -0.344 0.000 0.927 62 S CB 0.249 63.232 63.200 -0.362 0.000 0.772 62 S HN 0.483 nan 8.310 nan 0.000 0.533 63 A N 2.326 125.114 122.820 -0.053 0.000 3.370 63 A HA 0.593 4.913 4.320 -0.001 0.000 0.295 63 A C -2.736 174.862 177.584 0.022 0.000 1.030 63 A CA -1.334 50.702 52.037 -0.002 0.000 0.883 63 A CB 0.314 19.305 19.000 -0.017 0.000 1.191 63 A HN 0.305 nan 8.150 nan 0.000 0.507 64 P HA 0.413 nan 4.420 nan 0.000 0.272 64 P C 0.663 177.999 177.300 0.060 0.000 1.240 64 P CA 0.048 63.192 63.100 0.073 0.000 0.791 64 P CB 0.715 32.488 31.700 0.121 0.000 0.978 70 G N 2.077 110.918 108.800 0.068 0.000 2.594 70 G HA2 0.441 4.400 3.960 -0.001 0.000 0.243 70 G HA3 0.441 4.400 3.960 -0.001 0.000 0.243 70 G C -0.600 174.389 174.900 0.148 0.000 1.229 70 G CA 0.399 45.555 45.100 0.094 0.000 0.843 70 G HN 0.265 nan 8.290 nan 0.000 0.578 71 T N 1.066 115.758 114.554 0.230 0.000 2.756 71 T HA 0.542 4.892 4.350 -0.001 0.000 0.290 71 T C 0.611 175.450 174.700 0.233 0.000 0.985 71 T CA -0.015 62.241 62.100 0.260 0.000 0.955 71 T CB 1.235 70.323 68.868 0.366 0.000 0.930 71 T HN 0.842 nan 8.240 nan 0.000 0.451 72 A N 4.737 127.662 122.820 0.175 0.000 2.477 72 A HA 0.699 5.018 4.320 -0.001 0.000 0.246 72 A C 0.163 177.861 177.584 0.191 0.000 1.078 72 A CA -0.370 51.759 52.037 0.153 0.000 0.770 72 A CB -0.119 18.944 19.000 0.104 0.000 1.011 72 A HN 0.962 nan 8.150 nan 0.000 0.494 73 L N -0.348 120.992 121.223 0.194 0.000 2.765 73 L HA 1.008 5.348 4.340 -0.001 0.000 0.263 73 L C -0.385 176.612 176.870 0.211 0.000 1.068 73 L CA -0.438 54.545 54.840 0.239 0.000 0.903 73 L CB 1.586 43.819 42.059 0.289 0.000 1.512 73 L HN 1.225 nan 8.230 nan 0.000 0.404 74 G N -0.278 108.681 108.800 0.264 0.000 2.632 74 G HA2 0.601 4.560 3.960 -0.001 0.000 0.292 74 G HA3 0.601 4.560 3.960 -0.001 0.000 0.292 74 G C -2.535 172.573 174.900 0.346 0.000 1.465 74 G CA -0.127 45.088 45.100 0.192 0.000 0.824 74 G HN 1.322 nan 8.290 nan 0.000 0.509 75 W N -0.267 121.078 121.300 0.076 0.000 3.074 75 W HA 0.816 5.476 4.660 0.001 0.000 0.332 75 W C -1.095 175.501 176.519 0.128 0.000 1.253 75 W CA -1.227 56.150 57.345 0.053 0.000 1.180 75 W CB 1.102 30.546 29.460 -0.026 0.000 1.445 75 W HN 0.619 nan 8.180 nan 0.000 0.573 76 T N 1.772 116.483 114.554 0.262 0.000 2.893 76 T HA 0.652 5.001 4.350 -0.001 0.000 0.291 76 T C -1.464 173.307 174.700 0.118 0.000 1.028 76 T CA -0.680 61.486 62.100 0.110 0.000 0.995 76 T CB 1.887 70.770 68.868 0.025 0.000 1.051 76 T HN 0.457 nan 8.240 nan 0.000 0.470 77 V N 1.831 121.702 119.914 -0.073 0.000 2.577 77 V HA 0.746 4.865 4.120 -0.001 0.000 0.303 77 V C -0.232 175.487 176.094 -0.626 0.000 1.042 77 V CA -1.003 61.066 62.300 -0.386 0.000 0.872 77 V CB 1.605 32.978 31.823 -0.749 0.000 0.998 77 V HN 1.111 nan 8.190 nan 0.000 0.423 78 A N 4.056 126.617 122.820 -0.431 0.000 2.249 78 A HA 0.583 4.903 4.320 -0.001 0.000 0.314 78 A C -0.598 176.797 177.584 -0.315 0.000 1.290 78 A CA -0.484 51.373 52.037 -0.301 0.000 0.893 78 A CB 0.163 19.109 19.000 -0.090 0.000 1.165 78 A HN 0.922 nan 8.150 nan 0.000 0.530 79 W N 3.057 124.288 121.300 -0.116 0.000 1.319 79 W HA 0.407 5.066 4.660 -0.002 0.000 0.506 79 W C 0.668 177.220 176.519 0.055 0.000 0.626 79 W CA -0.078 57.118 57.345 -0.247 0.000 2.268 79 W CB 0.099 29.349 29.460 -0.349 0.000 1.536 79 W HN 0.554 nan 8.180 nan 0.000 0.199 80 K N 2.857 123.502 120.400 0.409 0.000 2.553 80 K HA 0.315 4.634 4.320 -0.001 0.000 0.250 80 K C -0.866 175.927 176.600 0.322 0.000 0.953 80 K CA -0.743 55.741 56.287 0.329 0.000 0.800 80 K CB 0.614 33.205 32.500 0.151 0.000 1.243 80 K HN 0.160 nan 8.250 nan 0.000 0.435 81 N N 1.169 119.983 118.700 0.189 0.000 3.387 81 N HA 0.305 5.045 4.740 -0.001 0.000 0.322 81 N C -0.195 175.272 175.510 -0.072 0.000 1.588 81 N CA -0.740 52.312 53.050 0.003 0.000 0.778 81 N CB 0.058 38.433 38.487 -0.187 0.000 1.883 81 N HN 0.534 nan 8.380 nan 0.000 0.628 82 N N -1.709 116.849 118.700 -0.236 0.000 2.512 82 N HA 0.010 4.750 4.740 -0.001 0.000 0.183 82 N C 0.067 175.228 175.510 -0.582 0.000 1.073 82 N CA 0.758 53.537 53.050 -0.453 0.000 0.911 82 N CB -0.087 38.016 38.487 -0.639 0.000 0.964 82 N HN 0.397 nan 8.380 nan 0.000 0.447 83 Y N 0.155 120.439 120.300 -0.025 0.000 2.558 83 Y HA 0.284 4.833 4.550 -0.001 0.000 0.273 83 Y C 0.437 176.346 175.900 0.015 0.000 1.100 83 Y CA -0.328 57.766 58.100 -0.011 0.000 1.276 83 Y CB 0.508 38.952 38.460 -0.027 0.000 1.196 83 Y HN -0.089 nan 8.280 nan 0.000 0.527 84 R N -0.542 120.055 120.500 0.162 0.000 2.734 84 R HA 0.535 4.875 4.340 -0.001 0.000 0.271 84 R C -1.864 174.512 176.300 0.126 0.000 1.021 84 R CA -1.037 55.145 56.100 0.137 0.000 0.893 84 R CB 1.035 31.438 30.300 0.171 0.000 1.244 84 R HN -0.187 nan 8.270 nan 0.000 0.464 85 N N -0.399 118.317 118.700 0.027 0.000 2.500 85 N HA 0.400 5.140 4.740 -0.001 0.000 0.291 85 N C -1.115 174.223 175.510 -0.287 0.000 1.092 85 N CA -0.404 52.580 53.050 -0.110 0.000 0.890 85 N CB 2.289 40.657 38.487 -0.199 0.000 1.466 85 N HN 0.779 nan 8.380 nan 0.000 0.507 86 A N 2.124 124.854 122.820 -0.151 0.000 2.348 86 A HA 0.207 4.526 4.320 -0.001 0.000 0.224 86 A C -0.078 177.473 177.584 -0.055 0.000 1.227 86 A CA 0.064 52.030 52.037 -0.117 0.000 0.885 86 A CB -0.416 18.561 19.000 -0.039 0.000 0.933 86 A HN 0.787 nan 8.150 nan 0.000 0.506 87 H N 0.475 119.601 119.070 0.094 0.000 2.748 87 H HA -0.145 4.410 4.556 -0.000 0.000 0.322 87 H C 0.068 175.434 175.328 0.063 0.000 1.208 87 H CA 0.851 56.938 56.048 0.065 0.000 1.151 87 H CB -2.125 27.659 29.762 0.037 0.000 1.505 87 H HN 0.836 nan 8.280 nan 0.000 0.429 88 S N -1.667 114.139 115.700 0.177 0.000 2.596 88 S HA 0.924 5.394 4.470 -0.001 0.000 0.270 88 S C -0.662 174.047 174.600 0.181 0.000 1.155 88 S CA -0.422 57.878 58.200 0.167 0.000 0.827 88 S CB 3.256 66.544 63.200 0.148 0.000 1.130 88 S HN 0.926 nan 8.310 nan 0.000 0.467 89 A N 0.813 123.686 122.820 0.088 0.000 2.515 89 A HA 0.865 5.185 4.320 -0.001 0.000 0.298 89 A C -0.598 176.922 177.584 -0.105 0.000 1.059 89 A CA -0.756 51.229 52.037 -0.086 0.000 0.698 89 A CB 1.726 20.667 19.000 -0.098 0.000 1.289 89 A HN 0.871 nan 8.150 nan 0.000 0.404 90 T N 1.791 116.174 114.554 -0.285 0.000 2.863 90 T HA 0.722 5.071 4.350 -0.001 0.000 0.285 90 T C -0.202 174.199 174.700 -0.498 0.000 1.009 90 T CA -0.162 61.672 62.100 -0.443 0.000 0.989 90 T CB 1.506 69.898 68.868 -0.793 0.000 1.004 90 T HN 1.043 nan 8.240 nan 0.000 0.455 91 T N 0.149 114.434 114.554 -0.448 0.000 2.824 91 T HA 0.600 4.949 4.350 -0.001 0.000 0.282 91 T C -1.012 173.455 174.700 -0.389 0.000 0.993 91 T CA -0.855 61.065 62.100 -0.301 0.000 0.967 91 T CB 1.039 69.817 68.868 -0.150 0.000 0.960 91 T HN 0.555 nan 8.240 nan 0.000 0.441 92 W N 1.942 122.866 121.300 -0.627 0.000 2.478 92 W HA 0.592 5.252 4.660 0.001 0.000 0.318 92 W C 0.120 176.330 176.519 -0.515 0.000 1.062 92 W CA -0.879 56.066 57.345 -0.665 0.000 1.210 92 W CB 2.179 30.790 29.460 -1.414 0.000 1.325 92 W HN 0.720 nan 8.180 nan 0.000 0.496 93 S N 1.910 117.578 115.700 -0.053 0.000 2.532 93 S HA 0.888 5.357 4.470 -0.001 0.000 0.299 93 S C -0.154 174.477 174.600 0.051 0.000 1.105 93 S CA 0.041 58.237 58.200 -0.007 0.000 1.018 93 S CB 1.515 64.711 63.200 -0.007 0.000 1.021 93 S HN 0.781 nan 8.310 nan 0.000 0.483 94 G N 2.832 111.684 108.800 0.087 0.000 2.364 94 G HA2 0.469 4.428 3.960 -0.001 0.000 0.286 94 G HA3 0.469 4.428 3.960 -0.001 0.000 0.286 94 G C -2.222 172.764 174.900 0.144 0.000 1.241 94 G CA -0.686 44.486 45.100 0.120 0.000 0.887 94 G HN 0.857 nan 8.290 nan 0.000 0.484 95 Q N -1.185 118.710 119.800 0.158 0.000 2.421 95 Q HA 0.623 4.963 4.340 -0.001 0.000 0.280 95 Q C -1.838 174.280 176.000 0.196 0.000 1.085 95 Q CA -1.064 54.843 55.803 0.173 0.000 0.807 95 Q CB 2.895 31.713 28.738 0.133 0.000 1.405 95 Q HN 0.719 nan 8.270 nan 0.000 0.419 96 Y N 1.111 121.466 120.300 0.093 0.000 2.320 96 Y HA 0.550 5.100 4.550 -0.001 0.000 0.334 96 Y C -1.442 174.528 175.900 0.117 0.000 1.055 96 Y CA -0.656 57.494 58.100 0.083 0.000 1.143 96 Y CB 1.349 39.846 38.460 0.062 0.000 1.193 96 Y HN 0.474 nan 8.280 nan 0.000 0.477 97 V N 7.332 126.931 119.914 -0.526 0.000 2.409 97 V HA 0.518 4.637 4.120 -0.001 0.000 0.290 97 V C 0.546 176.258 176.094 -0.636 0.000 1.017 97 V CA -0.455 61.595 62.300 -0.417 0.000 0.841 97 V CB 0.937 32.682 31.823 -0.129 0.000 1.003 97 V HN 1.077 nan 8.190 nan 0.000 0.426 98 G N 2.420 110.847 108.800 -0.623 0.000 2.563 98 G HA2 0.741 4.701 3.960 -0.001 0.000 0.283 98 G HA3 0.741 4.701 3.960 -0.001 0.000 0.283 98 G C 0.391 175.240 174.900 -0.086 0.000 1.309 98 G CA 0.394 45.313 45.100 -0.301 0.000 1.022 98 G HN 1.515 nan 8.290 nan 0.000 0.501 99 G N -1.606 107.194 108.800 -0.000 0.000 2.295 99 G HA2 0.395 4.355 3.960 -0.001 0.000 0.195 99 G HA3 0.395 4.355 3.960 -0.001 0.000 0.195 99 G C 1.040 175.953 174.900 0.021 0.000 1.269 99 G CA 0.776 45.884 45.100 0.014 0.000 1.170 99 G HN 1.622 nan 8.290 nan 0.000 0.511 100 A N 0.261 123.091 122.820 0.017 0.000 1.828 100 A HA 0.272 4.591 4.320 -0.001 0.000 0.215 100 A C 1.457 179.054 177.584 0.021 0.000 1.203 100 A CA 2.358 54.405 52.037 0.017 0.000 0.614 100 A CB -0.823 18.187 19.000 0.016 0.000 0.844 100 A HN 1.555 nan 8.150 nan 0.000 0.445 101 E N 0.460 120.677 120.200 0.028 0.000 2.026 101 E HA 0.596 4.945 4.350 -0.001 0.000 0.253 101 E C -0.217 176.421 176.600 0.064 0.000 1.056 101 E CA -0.207 56.221 56.400 0.046 0.000 0.927 101 E CB 0.345 30.076 29.700 0.053 0.000 1.172 101 E HN 0.448 nan 8.360 nan 0.000 0.445 102 A N 4.085 126.948 122.820 0.070 0.000 2.520 102 A HA 0.319 4.638 4.320 -0.001 0.000 0.245 102 A C -0.089 177.676 177.584 0.300 0.000 1.072 102 A CA -0.256 51.853 52.037 0.120 0.000 0.761 102 A CB 0.301 19.395 19.000 0.156 0.000 1.004 102 A HN 0.561 nan 8.150 nan 0.000 0.499 103 R N 1.003 121.686 120.500 0.306 0.000 2.739 103 R HA 0.556 4.896 4.340 -0.001 0.000 0.271 103 R C -1.602 174.863 176.300 0.275 0.000 1.010 103 R CA -0.616 55.732 56.100 0.413 0.000 0.897 103 R CB 1.638 32.075 30.300 0.229 0.000 1.236 103 R HN 0.675 nan 8.270 nan 0.000 0.466 104 I N 2.171 122.909 120.570 0.280 0.000 2.410 104 I HA 0.274 4.443 4.170 -0.001 0.000 0.286 104 I C -0.562 175.746 176.117 0.318 0.000 1.009 104 I CA -0.743 60.667 61.300 0.184 0.000 1.111 104 I CB 1.636 39.603 38.000 -0.056 0.000 1.262 104 I HN 0.167 nan 8.210 nan 0.000 0.443 105 N N 5.126 123.971 118.700 0.241 0.000 2.422 105 N HA 0.433 5.172 4.740 -0.001 0.000 0.266 105 N C -0.281 175.375 175.510 0.244 0.000 1.007 105 N CA -0.200 52.986 53.050 0.227 0.000 0.941 105 N CB 1.830 40.405 38.487 0.146 0.000 1.115 105 N HN 0.653 nan 8.380 nan 0.000 0.492 106 T N -0.935 113.802 114.554 0.304 0.000 2.887 106 T HA 0.522 4.871 4.350 -0.001 0.000 0.292 106 T C -0.671 174.168 174.700 0.231 0.000 1.087 106 T CA -0.884 61.387 62.100 0.284 0.000 1.009 106 T CB 2.073 71.208 68.868 0.445 0.000 1.203 106 T HN 0.256 nan 8.240 nan 0.000 0.518 107 Q N 0.745 120.626 119.800 0.134 0.000 2.375 107 Q HA 0.509 4.848 4.340 -0.001 0.000 0.271 107 Q C -1.220 174.766 176.000 -0.022 0.000 1.074 107 Q CA -0.905 54.887 55.803 -0.019 0.000 0.808 107 Q CB 2.693 31.390 28.738 -0.068 0.000 1.327 107 Q HN 0.864 nan 8.270 nan 0.000 0.441 108 W N 1.952 123.151 121.300 -0.168 0.000 3.031 108 W HA 0.745 5.404 4.660 -0.002 0.000 0.337 108 W C -2.043 174.293 176.519 -0.306 0.000 1.187 108 W CA -1.059 56.049 57.345 -0.395 0.000 1.166 108 W CB 0.865 29.841 29.460 -0.807 0.000 1.437 108 W HN 0.420 nan 8.180 nan 0.000 0.551 109 L N 3.367 124.635 121.223 0.076 0.000 2.381 109 L HA 0.449 4.788 4.340 -0.001 0.000 0.274 109 L C -0.971 175.941 176.870 0.070 0.000 0.988 109 L CA -1.003 53.871 54.840 0.057 0.000 0.824 109 L CB 1.966 44.001 42.059 -0.041 0.000 1.263 109 L HN 0.327 nan 8.230 nan 0.000 0.410 110 L N 2.982 124.296 121.223 0.152 0.000 2.319 110 L HA 0.606 4.945 4.340 -0.001 0.000 0.281 110 L C -0.440 176.442 176.870 0.020 0.000 1.005 110 L CA 0.380 55.240 54.840 0.034 0.000 0.828 110 L CB 1.724 43.794 42.059 0.018 0.000 1.227 110 L HN 0.470 nan 8.230 nan 0.000 0.415 111 T N 3.123 117.676 114.554 -0.001 0.000 2.824 111 T HA 0.599 4.949 4.350 -0.001 0.000 0.280 111 T C -0.284 174.423 174.700 0.011 0.000 0.995 111 T CA -0.448 61.650 62.100 -0.004 0.000 1.009 111 T CB 1.314 70.175 68.868 -0.012 0.000 0.955 111 T HN 0.651 nan 8.240 nan 0.000 0.452 112 S N 1.240 116.940 115.700 0.000 0.000 2.537 112 S HA 0.657 5.126 4.470 -0.001 0.000 0.301 112 S C 0.628 175.234 174.600 0.010 0.000 1.092 112 S CA -0.906 57.305 58.200 0.017 0.000 1.048 112 S CB 1.510 64.707 63.200 -0.004 0.000 1.053 112 S HN 0.918 nan 8.310 nan 0.000 0.501 113 G N 1.883 110.705 108.800 0.036 0.000 2.365 113 G HA2 0.459 4.418 3.960 -0.001 0.000 0.249 113 G HA3 0.459 4.418 3.960 -0.001 0.000 0.249 113 G C 0.104 174.992 174.900 -0.020 0.000 1.288 113 G CA -0.120 44.984 45.100 0.006 0.000 0.887 113 G HN 0.722 nan 8.290 nan 0.000 0.524 114 T N -1.117 113.418 114.554 -0.032 0.000 2.812 114 T HA 0.742 5.091 4.350 -0.001 0.000 0.294 114 T C 0.431 175.111 174.700 -0.033 0.000 1.159 114 T CA -0.158 61.917 62.100 -0.042 0.000 1.008 114 T CB 1.441 70.271 68.868 -0.064 0.000 1.289 114 T HN 0.798 nan 8.240 nan 0.000 0.514 115 T N -0.935 113.602 114.554 -0.028 0.000 2.816 115 T HA 0.381 4.731 4.350 -0.001 0.000 0.282 115 T C 1.065 175.766 174.700 0.003 0.000 0.993 115 T CA -0.600 61.493 62.100 -0.012 0.000 0.994 115 T CB 0.552 69.417 68.868 -0.006 0.000 1.025 115 T HN 0.713 nan 8.240 nan 0.000 0.529 116 E N 0.378 120.588 120.200 0.016 0.000 2.204 116 E HA -0.100 4.250 4.350 -0.001 0.000 0.195 116 E C 2.329 178.969 176.600 0.068 0.000 0.990 116 E CA 0.959 57.380 56.400 0.035 0.000 0.821 116 E CB -0.305 29.414 29.700 0.031 0.000 0.750 116 E HN 0.786 nan 8.360 nan 0.000 0.477 117 A N 1.616 124.477 122.820 0.069 0.000 1.929 117 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 117 A C 1.723 179.417 177.584 0.182 0.000 1.176 117 A CA 1.084 53.193 52.037 0.120 0.000 0.628 117 A CB -0.080 18.974 19.000 0.090 0.000 0.816 117 A HN 0.100 nan 8.150 nan 0.000 0.444 118 N N -0.060 118.674 118.700 0.057 0.000 2.353 118 N HA 0.172 4.911 4.740 -0.001 0.000 0.185 118 N C 1.548 176.930 175.510 -0.214 0.000 1.098 118 N CA 0.829 53.819 53.050 -0.101 0.000 0.872 118 N CB -0.207 38.212 38.487 -0.115 0.000 0.970 118 N HN 0.416 nan 8.380 nan 0.000 0.467 119 A N 1.771 124.561 122.820 -0.049 0.000 1.958 119 A HA -0.174 4.145 4.320 -0.001 0.000 0.221 119 A C 1.937 179.499 177.584 -0.037 0.000 1.178 119 A CA 1.401 53.419 52.037 -0.032 0.000 0.642 119 A CB -1.128 17.893 19.000 0.035 0.000 0.816 119 A HN 0.674 nan 8.150 nan 0.000 0.453 120 W N 0.983 122.280 121.300 -0.005 0.000 2.364 120 W HA -0.106 4.553 4.660 -0.003 0.000 0.281 120 W C 0.737 177.252 176.519 -0.006 0.000 1.219 120 W CA 1.426 58.767 57.345 -0.006 0.000 1.220 120 W CB -0.348 29.108 29.460 -0.007 0.000 1.127 120 W HN 0.424 nan 8.180 nan 0.000 0.556 121 K N 1.821 121.699 120.400 -0.871 0.000 3.010 121 K HA 0.190 4.509 4.320 -0.001 0.000 0.211 121 K C 0.684 177.049 176.600 -0.392 0.000 1.146 121 K CA 0.476 56.322 56.287 -0.736 0.000 1.070 121 K CB -0.293 31.477 32.500 -1.216 0.000 0.908 121 K HN 0.098 nan 8.250 nan 0.000 0.463 122 S N -0.839 114.720 115.700 -0.235 0.000 2.548 122 S HA 0.090 4.559 4.470 -0.001 0.000 0.215 122 S C 0.208 174.757 174.600 -0.084 0.000 0.976 122 S CA -0.144 57.972 58.200 -0.140 0.000 0.908 122 S CB -0.019 63.125 63.200 -0.094 0.000 0.781 122 S HN 0.256 nan 8.310 nan 0.000 0.519 123 T N 2.527 117.037 114.554 -0.073 0.000 2.841 123 T HA 0.601 4.950 4.350 -0.001 0.000 0.285 123 T C -0.648 174.036 174.700 -0.028 0.000 0.991 123 T CA -0.619 61.459 62.100 -0.035 0.000 0.966 123 T CB 1.618 70.470 68.868 -0.026 0.000 0.962 123 T HN 0.173 nan 8.240 nan 0.000 0.438 124 L N 2.495 123.727 121.223 0.015 0.000 2.360 124 L HA 0.830 5.170 4.340 -0.001 0.000 0.271 124 L C -0.230 176.620 176.870 -0.034 0.000 1.057 124 L CA -1.093 53.765 54.840 0.029 0.000 0.803 124 L CB 1.603 43.751 42.059 0.148 0.000 1.207 124 L HN 0.336 nan 8.230 nan 0.000 0.445 125 V N 0.926 120.702 119.914 -0.229 0.000 2.735 125 V HA 0.973 5.093 4.120 -0.001 0.000 0.310 125 V C -0.202 175.313 176.094 -0.965 0.000 1.061 125 V CA 0.143 62.146 62.300 -0.495 0.000 0.913 125 V CB 1.781 33.433 31.823 -0.286 0.000 1.005 125 V HN 0.878 nan 8.190 nan 0.000 0.428 126 G N 3.934 111.740 108.800 -1.658 0.000 2.634 126 G HA2 0.690 4.650 3.960 -0.001 0.000 0.309 126 G HA3 0.690 4.650 3.960 -0.001 0.000 0.309 126 G C -1.622 172.533 174.900 -1.241 0.000 1.299 126 G CA -0.206 43.923 45.100 -1.618 0.000 0.798 126 G HN 1.495 nan 8.290 nan 0.000 0.490 127 H N -1.480 117.210 119.070 -0.632 0.000 2.974 127 H HA 0.778 5.333 4.556 -0.001 0.000 0.366 127 H C -1.991 173.467 175.328 0.216 0.000 1.155 127 H CA -0.958 54.989 56.048 -0.169 0.000 1.186 127 H CB 2.553 32.247 29.762 -0.112 0.000 1.799 127 H HN 0.303 nan 8.280 nan 0.000 0.541 128 D N 1.773 122.424 120.400 0.417 0.000 2.738 128 D HA 0.398 5.037 4.640 -0.001 0.000 0.237 128 D C -0.681 175.720 176.300 0.169 0.000 1.123 128 D CA -0.501 53.665 54.000 0.277 0.000 0.856 128 D CB 2.462 43.478 40.800 0.360 0.000 1.552 128 D HN 0.643 nan 8.370 nan 0.000 0.480 129 T N 1.710 116.257 114.554 -0.011 0.000 2.809 129 T HA 0.483 4.833 4.350 -0.001 0.000 0.284 129 T C -0.534 174.117 174.700 -0.081 0.000 0.992 129 T CA -0.442 61.702 62.100 0.073 0.000 0.957 129 T CB 0.298 69.243 68.868 0.128 0.000 0.942 129 T HN 0.059 nan 8.240 nan 0.000 0.439 130 F N 2.432 122.541 119.950 0.265 0.000 2.443 130 F HA 0.566 5.093 4.527 -0.001 0.000 0.335 130 F C 1.103 177.195 175.800 0.487 0.000 1.104 130 F CA -0.775 57.432 58.000 0.345 0.000 1.013 130 F CB 1.757 40.905 39.000 0.247 0.000 1.136 130 F HN 0.456 nan 8.300 nan 0.000 0.470 131 T N 0.016 114.973 114.554 0.672 0.000 2.841 131 T HA 0.404 4.754 4.350 -0.001 0.000 0.283 131 T C -0.808 174.151 174.700 0.431 0.000 1.000 131 T CA -1.136 61.274 62.100 0.517 0.000 0.977 131 T CB 1.747 70.793 68.868 0.296 0.000 0.979 131 T HN 0.583 nan 8.240 nan 0.000 0.446 132 K N 2.905 123.317 120.400 0.020 0.000 2.234 132 K HA 0.504 4.824 4.320 -0.001 0.000 0.282 132 K C 0.002 176.440 176.600 -0.270 0.000 1.039 132 K CA -0.667 55.237 56.287 -0.638 0.000 0.928 132 K CB 0.842 32.540 32.500 -1.336 0.000 1.039 132 K HN 0.535 nan 8.250 nan 0.000 0.470 133 V N 0.000 119.780 119.914 -0.223 0.000 2.409 133 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 133 V CA 0.000 62.268 62.300 -0.054 0.000 1.235 133 V CB 0.000 31.862 31.823 0.065 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556