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 1slg_1_D 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 0.000 177.734 177.584 0.250 0.000 1.274 13 A CA 0.000 52.232 52.037 0.325 0.000 0.836 13 A CB 0.000 19.107 19.000 0.178 0.000 0.831 14 E N 1.826 122.128 120.200 0.170 0.000 2.507 14 E HA -0.530 nan 4.350 nan 0.000 0.243 14 E C 1.634 178.181 176.600 -0.088 0.000 0.925 14 E CA 2.893 59.352 56.400 0.099 0.000 1.067 14 E CB -0.166 29.616 29.700 0.137 0.000 1.075 14 E HN 0.717 9.190 8.360 0.187 0.000 0.528 15 A N -1.430 121.355 122.820 -0.057 0.000 2.248 15 A HA -0.034 nan 4.320 nan 0.000 0.210 15 A C 2.106 179.594 177.584 -0.160 0.000 1.174 15 A CA 1.165 53.123 52.037 -0.131 0.000 0.750 15 A CB -1.064 17.901 19.000 -0.057 0.000 0.780 15 A HN 0.175 8.330 8.150 0.010 0.000 0.478 16 G N -0.760 107.955 108.800 -0.142 0.000 2.535 16 G HA2 -0.290 nan 3.960 nan 0.000 0.218 16 G HA3 -0.290 nan 3.960 nan 0.000 0.218 16 G C 0.653 175.460 174.900 -0.154 0.000 1.122 16 G CA 1.378 46.442 45.100 -0.061 0.000 0.769 16 G HN 0.214 8.237 8.290 -0.113 0.200 0.549 17 I N 0.034 120.311 120.570 -0.489 0.000 2.315 17 I HA -0.379 nan 4.170 nan 0.000 0.248 17 I C 0.081 176.141 176.117 -0.094 0.000 1.117 17 I CA 2.886 63.943 61.300 -0.405 0.000 1.404 17 I CB -0.047 37.526 38.000 -0.710 0.000 1.071 17 I HN -0.682 7.117 8.210 -0.605 0.048 0.419 18 T N 2.163 116.600 114.554 -0.194 0.000 2.831 18 T HA -0.170 nan 4.350 nan 0.000 0.291 18 T C -0.432 174.182 174.700 -0.144 0.000 0.981 18 T CA 2.535 64.528 62.100 -0.178 0.000 1.174 18 T CB -0.756 68.009 68.868 -0.172 0.000 0.929 18 T HN -0.456 7.528 8.240 -0.231 0.117 0.532 19 G N 5.107 113.791 108.800 -0.194 0.000 2.345 19 G HA2 -0.127 nan 3.960 nan 0.000 0.285 19 G HA3 -0.127 nan 3.960 nan 0.000 0.285 19 G C -3.206 171.466 174.900 -0.380 0.000 1.297 19 G CA 0.590 45.508 45.100 -0.302 0.000 0.875 19 G HN -0.123 8.034 8.290 -0.222 0.000 0.506 20 T N 1.539 115.800 114.554 -0.488 0.000 2.771 20 T HA 0.710 nan 4.350 nan 0.000 0.281 20 T C -1.081 173.203 174.700 -0.694 0.000 0.982 20 T CA -0.155 61.645 62.100 -0.500 0.000 0.978 20 T CB 0.733 69.366 68.868 -0.392 0.000 0.930 20 T HN -0.095 7.861 8.240 -0.473 0.000 0.447 21 W N 4.978 125.988 121.300 -0.483 0.000 2.781 21 W HA 0.478 nan 4.660 nan 0.000 0.345 21 W C -1.823 174.511 176.519 -0.308 0.000 1.085 21 W CA -1.843 55.370 57.345 -0.220 0.000 1.198 21 W CB 3.796 33.307 29.460 0.085 0.000 1.423 21 W HN 0.994 8.909 8.180 -0.265 0.106 0.532 22 Y N -1.177 119.446 120.300 0.539 0.000 2.425 22 Y HA 0.381 nan 4.550 nan 0.000 0.344 22 Y C -1.207 174.894 175.900 0.335 0.000 0.969 22 Y CA -1.474 56.844 58.100 0.363 0.000 1.052 22 Y CB 2.788 41.353 38.460 0.175 0.000 1.215 22 Y HN 0.958 9.618 8.280 0.634 0.000 0.451 23 N N 2.406 121.263 118.700 0.262 0.000 2.448 23 N HA 0.351 nan 4.740 nan 0.000 0.274 23 N C 1.646 177.173 175.510 0.028 0.000 1.239 23 N CA -1.628 51.322 53.050 -0.167 0.000 0.982 23 N CB 0.929 39.126 38.487 -0.484 0.000 1.199 23 N HN 0.003 8.570 8.380 0.313 0.000 0.576 24 Q N -1.460 118.330 119.800 -0.018 0.000 2.500 24 Q HA -0.090 nan 4.340 nan 0.000 0.213 24 Q C 0.165 176.189 176.000 0.039 0.000 0.974 24 Q CA 2.102 57.923 55.803 0.030 0.000 0.918 24 Q CB -0.956 27.797 28.738 0.025 0.000 0.980 24 Q HN 0.357 8.571 8.270 -0.093 0.000 0.505 25 L N -3.284 117.969 121.223 0.050 0.000 2.808 25 L HA 0.313 nan 4.340 nan 0.000 0.246 25 L C 0.026 176.936 176.870 0.068 0.000 1.153 25 L CA -0.622 54.251 54.840 0.055 0.000 0.956 25 L CB 0.069 42.167 42.059 0.064 0.000 1.270 25 L HN -0.542 7.946 8.230 0.050 -0.227 0.528 26 G N -2.096 106.758 108.800 0.090 0.000 2.176 26 G HA2 -0.417 nan 3.960 nan 0.000 0.253 26 G HA3 -0.417 nan 3.960 nan 0.000 0.253 26 G C -0.229 174.756 174.900 0.142 0.000 0.979 26 G CA 0.108 45.273 45.100 0.109 0.000 0.641 26 G HN -0.323 8.023 8.290 0.099 0.003 0.530 27 S N 2.281 118.051 115.700 0.116 0.000 2.576 27 S HA 0.158 nan 4.470 nan 0.000 0.276 27 S C -0.684 173.925 174.600 0.015 0.000 1.339 27 S CA 1.346 59.544 58.200 -0.003 0.000 1.039 27 S CB 0.846 64.009 63.200 -0.061 0.000 0.902 27 S HN -0.422 8.166 8.310 0.122 -0.204 0.516 28 T N 4.842 119.314 114.554 -0.136 0.000 2.823 28 T HA 0.681 nan 4.350 nan 0.000 0.279 28 T C -2.066 172.534 174.700 -0.166 0.000 0.998 28 T CA -0.338 61.693 62.100 -0.115 0.000 0.994 28 T CB 1.782 70.606 68.868 -0.073 0.000 0.960 28 T HN 0.576 8.671 8.240 -0.242 0.000 0.448 29 F N 7.273 127.057 119.950 -0.277 0.000 2.496 29 F HA 0.715 nan 4.527 nan 0.000 0.341 29 F C -2.824 172.826 175.800 -0.249 0.000 1.134 29 F CA -2.625 55.200 58.000 -0.291 0.000 0.968 29 F CB 2.473 41.216 39.000 -0.429 0.000 1.205 29 F HN 0.989 9.248 8.300 -0.068 0.000 0.436 30 I N 8.944 129.231 120.570 -0.471 0.000 2.330 30 I HA 0.575 nan 4.170 nan 0.000 0.289 30 I C -1.636 174.098 176.117 -0.638 0.000 1.001 30 I CA -0.780 60.231 61.300 -0.483 0.000 1.193 30 I CB 0.520 38.357 38.000 -0.271 0.000 1.345 30 I HN 0.567 8.607 8.210 -0.285 0.000 0.461 31 V N 3.710 123.194 119.914 -0.717 0.000 2.823 31 V HA 0.768 nan 4.120 nan 0.000 0.312 31 V C -1.132 174.729 176.094 -0.389 0.000 1.072 31 V CA -2.782 59.126 62.300 -0.653 0.000 0.937 31 V CB 2.710 34.021 31.823 -0.853 0.000 1.013 31 V HN 0.649 8.481 8.190 -0.597 0.000 0.430 32 T N 5.541 119.920 114.554 -0.291 0.000 2.770 32 T HA 0.555 nan 4.350 nan 0.000 0.283 32 T C -1.508 173.076 174.700 -0.195 0.000 0.988 32 T CA -1.157 60.820 62.100 -0.204 0.000 0.957 32 T CB 1.133 69.918 68.868 -0.137 0.000 0.930 32 T HN 0.791 8.866 8.240 -0.275 0.000 0.443 33 A N 7.224 129.915 122.820 -0.215 0.000 2.260 33 A HA 0.664 nan 4.320 nan 0.000 0.308 33 A C -0.661 176.918 177.584 -0.007 0.000 1.254 33 A CA -1.828 50.079 52.037 -0.216 0.000 0.874 33 A CB 1.056 19.716 19.000 -0.567 0.000 1.153 33 A HN 0.401 8.419 8.150 -0.220 0.000 0.527 34 G N 1.318 110.197 108.800 0.130 0.000 2.503 34 G HA2 0.057 nan 3.960 nan 0.000 0.257 34 G HA3 0.057 nan 3.960 nan 0.000 0.257 34 G C 0.342 175.345 174.900 0.172 0.000 1.214 34 G CA -0.808 44.361 45.100 0.115 0.000 0.839 34 G HN 0.417 8.689 8.290 0.153 0.110 0.559 35 A N 2.338 125.212 122.820 0.090 0.000 2.024 35 A HA -0.186 nan 4.320 nan 0.000 0.220 35 A C 0.696 178.294 177.584 0.022 0.000 1.164 35 A CA 2.753 54.834 52.037 0.074 0.000 0.643 35 A CB -0.457 18.564 19.000 0.036 0.000 0.806 35 A HN 0.491 8.675 8.150 0.056 0.000 0.451 36 D N -3.201 117.197 120.400 -0.004 0.000 2.342 36 D HA 0.042 nan 4.640 nan 0.000 0.221 36 D C -0.317 175.902 176.300 -0.134 0.000 1.101 36 D CA -0.626 53.338 54.000 -0.059 0.000 0.837 36 D CB 0.096 40.878 40.800 -0.030 0.000 0.938 36 D HN -0.215 8.140 8.370 0.020 0.026 0.508 37 G N -2.051 106.618 108.800 -0.219 0.000 2.168 37 G HA2 -0.313 nan 3.960 nan 0.000 0.197 37 G HA3 -0.313 nan 3.960 nan 0.000 0.197 37 G C -1.950 172.935 174.900 -0.026 0.000 0.997 37 G CA -0.133 44.691 45.100 -0.459 0.000 0.658 37 G HN -0.512 7.654 8.290 -0.095 0.067 0.513 38 A N -1.301 121.600 122.820 0.135 0.000 2.316 38 A HA 0.726 nan 4.320 nan 0.000 0.284 38 A C -1.918 175.789 177.584 0.204 0.000 1.115 38 A CA -0.680 51.444 52.037 0.144 0.000 0.812 38 A CB 1.237 20.282 19.000 0.075 0.000 1.064 38 A HN -0.404 7.822 8.150 0.126 0.000 0.489 39 L N 2.071 123.376 121.223 0.137 0.000 2.356 39 L HA 0.668 nan 4.340 nan 0.000 0.277 39 L C -1.467 175.399 176.870 -0.006 0.000 0.996 39 L CA -0.766 54.100 54.840 0.044 0.000 0.822 39 L CB 3.341 45.453 42.059 0.087 0.000 1.256 39 L HN -0.162 8.143 8.230 0.126 0.000 0.413 40 T N 1.578 116.084 114.554 -0.080 0.000 2.933 40 T HA 0.764 nan 4.350 nan 0.000 0.305 40 T C -1.576 173.039 174.700 -0.142 0.000 1.092 40 T CA -1.962 60.093 62.100 -0.074 0.000 1.008 40 T CB 3.418 72.257 68.868 -0.049 0.000 1.102 40 T HN 0.571 8.736 8.240 -0.125 0.000 0.469 41 G N 1.222 109.952 108.800 -0.118 0.000 2.360 41 G HA2 0.443 nan 3.960 nan 0.000 0.276 41 G HA3 0.443 nan 3.960 nan 0.000 0.276 41 G C -2.835 172.018 174.900 -0.078 0.000 1.256 41 G CA 1.167 46.173 45.100 -0.156 0.000 0.890 41 G HN -0.245 8.004 8.290 -0.069 0.000 0.486 42 T N -3.083 111.425 114.554 -0.077 0.000 2.906 42 T HA 0.942 nan 4.350 nan 0.000 0.295 42 T C -2.580 172.206 174.700 0.143 0.000 1.075 42 T CA -2.260 59.862 62.100 0.037 0.000 1.005 42 T CB 3.576 72.454 68.868 0.017 0.000 1.136 42 T HN 0.126 8.271 8.240 -0.159 0.000 0.498 43 Y N 1.353 121.724 120.300 0.119 0.000 2.462 43 Y HA 0.704 nan 4.550 nan 0.000 0.346 43 Y C -3.016 173.059 175.900 0.292 0.000 0.976 43 Y CA -1.957 56.267 58.100 0.206 0.000 1.044 43 Y CB 3.633 42.223 38.460 0.217 0.000 1.230 43 Y HN 0.593 9.081 8.280 0.346 0.000 0.455 44 E N 3.118 123.365 120.200 0.078 0.000 2.331 44 E HA 0.532 nan 4.350 nan 0.000 0.275 44 E C -0.906 175.732 176.600 0.063 0.000 0.895 44 E CA -2.235 54.294 56.400 0.215 0.000 0.753 44 E CB 4.116 33.887 29.700 0.119 0.000 1.216 44 E HN 0.660 8.839 8.360 -0.301 0.000 0.434 45 S N 2.863 118.699 115.700 0.228 0.000 2.598 45 S HA 0.019 nan 4.470 nan 0.000 0.256 45 S C 0.426 175.074 174.600 0.080 0.000 1.350 45 S CA 0.890 59.182 58.200 0.153 0.000 0.984 45 S CB 0.387 63.682 63.200 0.159 0.000 0.930 45 S HN -0.066 8.452 8.310 0.348 0.000 0.577 46 A N -0.021 122.841 122.820 0.070 0.000 2.311 46 A HA -0.090 nan 4.320 nan 0.000 0.269 46 A C 1.069 178.679 177.584 0.044 0.000 1.514 46 A CA 0.754 52.824 52.037 0.055 0.000 0.827 46 A CB -0.064 18.964 19.000 0.047 0.000 1.358 46 A HN 0.315 8.510 8.150 0.075 0.000 0.549 47 V N -4.356 115.575 119.914 0.029 0.000 0.735 47 V HA -0.459 nan 4.120 nan 0.000 0.053 47 V C 1.527 177.630 176.094 0.014 0.000 2.562 47 V CA 2.048 64.359 62.300 0.019 0.000 3.564 47 V CB -1.189 30.646 31.823 0.021 0.000 1.229 47 V HN 0.567 8.772 8.190 0.025 0.000 1.090 48 G N -1.456 107.358 108.800 0.023 0.000 2.812 48 G HA2 -0.423 nan 3.960 nan 0.000 0.219 48 G HA3 -0.423 nan 3.960 nan 0.000 0.219 48 G C -1.139 173.761 174.900 -0.000 0.000 1.275 48 G CA 0.252 45.362 45.100 0.016 0.000 0.769 48 G HN 0.373 8.604 8.290 0.035 0.080 0.527 49 N N 2.478 121.168 118.700 -0.017 0.000 2.098 49 N HA -0.292 nan 4.740 nan 0.000 0.268 49 N C -0.033 175.433 175.510 -0.074 0.000 1.238 49 N CA -0.192 52.828 53.050 -0.049 0.000 0.822 49 N CB 0.154 38.600 38.487 -0.068 0.000 1.063 49 N HN -0.502 7.789 8.380 -0.012 0.083 0.471 50 A N -0.950 121.812 122.820 -0.096 0.000 2.305 50 A HA -0.166 nan 4.320 nan 0.000 0.236 50 A C -1.011 176.447 177.584 -0.211 0.000 1.392 50 A CA 0.861 52.831 52.037 -0.111 0.000 1.205 50 A CB -1.422 17.531 19.000 -0.078 0.000 0.881 50 A HN 0.492 8.590 8.150 -0.087 0.000 0.558 51 E N -3.089 116.953 120.200 -0.265 0.000 2.415 51 E HA 0.002 nan 4.350 nan 0.000 0.287 51 E C -1.388 175.064 176.600 -0.246 0.000 1.068 51 E CA 0.685 56.879 56.400 -0.344 0.000 0.732 51 E CB 0.055 29.332 29.700 -0.704 0.000 1.168 51 E HN -0.242 7.878 8.360 -0.205 0.116 0.418 52 S N -1.783 113.859 115.700 -0.097 0.000 2.578 52 S HA 0.181 nan 4.470 nan 0.000 0.231 52 S C 0.084 174.772 174.600 0.146 0.000 0.994 52 S CA -0.666 57.602 58.200 0.113 0.000 0.956 52 S CB 1.235 64.513 63.200 0.131 0.000 0.870 52 S HN -0.156 8.104 8.310 -0.082 0.000 0.494 53 R N 2.364 122.813 120.500 -0.084 0.000 2.349 53 R HA 0.311 nan 4.340 nan 0.000 0.299 53 R C -1.215 174.922 176.300 -0.271 0.000 1.027 53 R CA 0.115 56.209 56.100 -0.010 0.000 0.958 53 R CB 1.468 31.759 30.300 -0.016 0.000 1.047 53 R HN -0.809 7.298 8.270 -0.158 0.068 0.468 54 Y N -0.286 120.126 120.300 0.187 0.000 2.524 54 Y HA 0.194 nan 4.550 nan 0.000 0.347 54 Y C -0.969 174.966 175.900 0.058 0.000 1.005 54 Y CA -1.435 56.734 58.100 0.115 0.000 1.025 54 Y CB 3.605 42.109 38.460 0.073 0.000 1.275 54 Y HN 0.416 8.926 8.280 0.384 0.000 0.460 55 V N 1.604 121.607 119.914 0.148 0.000 2.775 55 V HA 0.436 nan 4.120 nan 0.000 0.299 55 V C -1.084 175.044 176.094 0.056 0.000 1.062 55 V CA 0.959 63.305 62.300 0.077 0.000 1.063 55 V CB -0.277 31.574 31.823 0.046 0.000 0.994 55 V HN 0.712 8.995 8.190 0.156 0.000 0.483 56 L N 1.530 122.781 121.223 0.047 0.000 2.371 56 L HA 0.935 nan 4.340 nan 0.000 0.262 56 L C -1.708 175.197 176.870 0.058 0.000 1.006 56 L CA -1.349 53.532 54.840 0.067 0.000 0.818 56 L CB 3.215 45.326 42.059 0.086 0.000 1.354 56 L HN 0.301 8.550 8.230 0.031 0.000 0.415 57 T N 1.026 115.640 114.554 0.101 0.000 2.903 57 T HA 0.769 nan 4.350 nan 0.000 0.299 57 T C -1.623 173.179 174.700 0.170 0.000 1.093 57 T CA -1.401 60.755 62.100 0.093 0.000 1.002 57 T CB 3.286 72.192 68.868 0.063 0.000 1.127 57 T HN -0.100 8.223 8.240 0.138 0.000 0.488 58 G N 1.831 110.727 108.800 0.160 0.000 2.561 58 G HA2 0.694 nan 3.960 nan 0.000 0.310 58 G HA3 0.694 nan 3.960 nan 0.000 0.310 58 G C -2.797 172.210 174.900 0.178 0.000 1.292 58 G CA 0.614 45.843 45.100 0.217 0.000 0.811 58 G HN 0.048 8.407 8.290 0.115 0.000 0.482 59 R N -2.481 118.142 120.500 0.206 0.000 2.668 59 R HA 0.951 nan 4.340 nan 0.000 0.272 59 R C -2.030 174.428 176.300 0.262 0.000 1.019 59 R CA -1.943 54.265 56.100 0.181 0.000 0.894 59 R CB 4.569 34.925 30.300 0.094 0.000 1.228 59 R HN -0.135 8.281 8.270 0.243 0.000 0.460 60 Y N -1.861 118.473 120.300 0.058 0.000 2.638 60 Y HA 0.630 nan 4.550 nan 0.000 0.339 60 Y C -2.000 173.928 175.900 0.046 0.000 1.084 60 Y CA -2.917 55.219 58.100 0.060 0.000 1.068 60 Y CB 1.990 40.475 38.460 0.042 0.000 1.294 60 Y HN 0.267 8.595 8.280 0.079 0.000 0.480 61 D N 0.969 121.371 120.400 0.004 0.000 2.338 61 D HA 0.004 nan 4.640 nan 0.000 0.255 61 D C 0.057 176.217 176.300 -0.234 0.000 1.237 61 D CA -0.470 53.471 54.000 -0.099 0.000 0.883 61 D CB 0.220 41.044 40.800 0.041 0.000 1.087 61 D HN -0.159 8.338 8.370 0.211 0.000 0.485 62 S N 4.659 120.100 115.700 -0.432 0.000 2.603 62 S HA -0.026 nan 4.470 nan 0.000 0.220 62 S C -0.005 174.558 174.600 -0.061 0.000 0.967 62 S CA 0.435 58.438 58.200 -0.330 0.000 0.920 62 S CB 0.433 63.396 63.200 -0.395 0.000 0.773 62 S HN 0.264 8.329 8.310 -0.407 0.000 0.529 63 A N 1.785 124.585 122.820 -0.033 0.000 3.317 63 A HA 0.324 nan 4.320 nan 0.000 0.307 63 A C -2.484 175.119 177.584 0.032 0.000 1.003 63 A CA -1.835 50.208 52.037 0.010 0.000 0.882 63 A CB -0.008 18.988 19.000 -0.008 0.000 1.136 63 A HN -0.558 7.751 8.150 -0.059 -0.195 0.488 64 P HA -0.050 nan 4.420 nan 0.000 0.273 64 P C -1.064 176.271 177.300 0.058 0.000 1.250 64 P CA -0.369 62.775 63.100 0.074 0.000 0.793 64 P CB 0.700 32.470 31.700 0.117 0.000 1.011 65 A N 1.151 124.003 122.820 0.053 0.000 2.445 65 A HA 0.096 nan 4.320 nan 0.000 0.242 65 A C 0.932 178.543 177.584 0.044 0.000 1.075 65 A CA 0.321 52.383 52.037 0.041 0.000 0.777 65 A CB 0.831 19.852 19.000 0.036 0.000 1.013 65 A HN 0.411 8.597 8.150 0.059 0.000 0.493 66 T N -3.045 111.531 114.554 0.036 0.000 3.169 66 T HA 0.118 nan 4.350 nan 0.000 0.250 66 T C -0.473 174.245 174.700 0.030 0.000 1.111 66 T CA -0.204 61.917 62.100 0.035 0.000 1.010 66 T CB -0.493 68.393 68.868 0.030 0.000 0.984 66 T HN 0.162 8.421 8.240 0.031 0.000 0.537 67 D N 0.363 120.780 120.400 0.029 0.000 2.478 67 D HA 0.024 nan 4.640 nan 0.000 0.274 67 D C 1.455 177.771 176.300 0.027 0.000 1.234 67 D CA -1.451 52.564 54.000 0.025 0.000 1.069 67 D CB 0.476 41.288 40.800 0.021 0.000 1.113 67 D HN -0.409 7.901 8.370 0.031 0.079 0.571 68 G N -3.458 105.356 108.800 0.022 0.000 3.340 68 G HA2 -0.088 nan 3.960 nan 0.000 0.240 68 G HA3 -0.088 nan 3.960 nan 0.000 0.240 68 G C -0.383 174.529 174.900 0.021 0.000 1.327 68 G CA -0.275 44.838 45.100 0.021 0.000 1.170 68 G HN 0.119 8.421 8.290 0.019 0.000 0.520 69 S N 1.549 117.266 115.700 0.029 0.000 2.592 69 S HA -0.006 nan 4.470 nan 0.000 0.271 69 S C 0.448 175.071 174.600 0.038 0.000 1.326 69 S CA 0.246 58.465 58.200 0.032 0.000 1.024 69 S CB 1.196 64.419 63.200 0.038 0.000 0.921 69 S HN -0.669 7.711 8.310 0.032 -0.050 0.527 70 G N 0.547 109.369 108.800 0.035 0.000 2.634 70 G HA2 0.071 nan 3.960 nan 0.000 0.255 70 G HA3 0.071 nan 3.960 nan 0.000 0.255 70 G C -0.937 174.027 174.900 0.106 0.000 1.205 70 G CA -0.453 44.673 45.100 0.043 0.000 0.884 70 G HN -0.025 8.282 8.290 0.030 0.000 0.549 71 T N 3.781 118.445 114.554 0.182 0.000 2.733 71 T HA 0.149 nan 4.350 nan 0.000 0.294 71 T C -0.542 174.290 174.700 0.219 0.000 0.956 71 T CA 0.101 62.344 62.100 0.238 0.000 0.987 71 T CB 0.414 69.502 68.868 0.366 0.000 0.920 71 T HN 0.086 8.443 8.240 0.194 0.000 0.470 72 A N 7.923 130.844 122.820 0.169 0.000 2.462 72 A HA 0.705 nan 4.320 nan 0.000 0.243 72 A C -1.818 175.885 177.584 0.198 0.000 1.076 72 A CA 0.238 52.367 52.037 0.153 0.000 0.773 72 A CB 0.543 19.606 19.000 0.105 0.000 1.010 72 A HN 0.672 8.910 8.150 0.148 0.000 0.493 73 L N -3.806 117.536 121.223 0.199 0.000 2.600 73 L HA 1.093 nan 4.340 nan 0.000 0.257 73 L C -1.566 175.436 176.870 0.219 0.000 1.048 73 L CA -1.420 53.569 54.840 0.248 0.000 0.869 73 L CB 2.973 45.206 42.059 0.289 0.000 1.482 73 L HN 0.374 8.707 8.230 0.171 0.000 0.408 74 G N -3.251 105.710 108.800 0.268 0.000 2.673 74 G HA2 0.704 nan 3.960 nan 0.000 0.292 74 G HA3 0.704 nan 3.960 nan 0.000 0.292 74 G C -3.325 171.778 174.900 0.338 0.000 1.450 74 G CA 0.890 46.099 45.100 0.182 0.000 0.837 74 G HN -0.059 8.419 8.290 0.314 0.000 0.505 75 W N -2.169 119.189 121.300 0.097 0.000 3.025 75 W HA 0.792 nan 4.660 nan 0.000 0.343 75 W C -2.647 173.953 176.519 0.135 0.000 1.246 75 W CA -1.746 55.641 57.345 0.070 0.000 1.178 75 W CB 1.515 30.969 29.460 -0.011 0.000 1.463 75 W HN 0.194 8.260 8.180 -0.190 0.000 0.578 76 T N 0.406 115.138 114.554 0.298 0.000 2.876 76 T HA 0.690 nan 4.350 nan 0.000 0.289 76 T C -2.007 172.776 174.700 0.137 0.000 1.014 76 T CA -0.338 61.850 62.100 0.146 0.000 0.986 76 T CB 2.599 71.497 68.868 0.051 0.000 1.021 76 T HN 0.314 8.766 8.240 0.354 0.000 0.458 77 V N 3.485 123.369 119.914 -0.050 0.000 2.483 77 V HA 0.601 nan 4.120 nan 0.000 0.297 77 V C -1.857 173.854 176.094 -0.638 0.000 1.027 77 V CA -1.032 61.034 62.300 -0.389 0.000 0.855 77 V CB 2.646 33.962 31.823 -0.845 0.000 0.995 77 V HN 0.592 8.740 8.190 -0.070 0.000 0.424 78 A N 5.787 128.354 122.820 -0.421 0.000 2.309 78 A HA 0.524 nan 4.320 nan 0.000 0.298 78 A C -0.232 177.119 177.584 -0.387 0.000 1.165 78 A CA -1.734 50.102 52.037 -0.336 0.000 0.821 78 A CB 1.343 20.279 19.000 -0.106 0.000 1.102 78 A HN 0.494 8.491 8.150 -0.255 0.000 0.500 79 W N 4.436 125.671 121.300 -0.108 0.000 1.603 79 W HA -0.011 nan 4.660 nan 0.000 0.392 79 W C -1.575 174.961 176.519 0.028 0.000 0.661 79 W CA -1.424 55.756 57.345 -0.275 0.000 2.021 79 W CB -0.386 28.845 29.460 -0.381 0.000 1.759 79 W HN 0.639 8.778 8.180 -0.067 0.000 0.334 80 K N 1.293 121.920 120.400 0.377 0.000 2.507 80 K HA 0.521 nan 4.320 nan 0.000 0.251 80 K C -1.973 174.826 176.600 0.332 0.000 0.943 80 K CA -0.796 55.684 56.287 0.321 0.000 0.794 80 K CB 2.511 35.085 32.500 0.123 0.000 1.188 80 K HN -0.347 8.028 8.250 0.332 0.074 0.428 81 N N 5.482 124.310 118.700 0.214 0.000 3.513 81 N HA 0.274 nan 4.740 nan 0.000 0.351 81 N C -0.558 174.963 175.510 0.018 0.000 1.624 81 N CA -1.117 51.959 53.050 0.043 0.000 0.712 81 N CB 0.719 39.101 38.487 -0.175 0.000 2.106 81 N HN 0.649 9.171 8.380 0.237 0.000 0.649 82 N N -1.572 117.092 118.700 -0.061 0.000 2.521 82 N HA 0.029 nan 4.740 nan 0.000 0.188 82 N C -0.126 175.079 175.510 -0.510 0.000 1.146 82 N CA 1.712 54.572 53.050 -0.316 0.000 0.893 82 N CB -0.018 38.168 38.487 -0.502 0.000 0.975 82 N HN 0.240 8.624 8.380 0.007 0.000 0.451 83 Y N -2.797 117.492 120.300 -0.018 0.000 2.589 83 Y HA 0.124 nan 4.550 nan 0.000 0.271 83 Y C -0.331 175.587 175.900 0.030 0.000 1.107 83 Y CA 1.083 59.183 58.100 0.000 0.000 1.273 83 Y CB 1.893 40.345 38.460 -0.013 0.000 1.266 83 Y HN -0.267 8.381 8.280 0.170 -0.266 0.504 84 R N -2.156 118.470 120.500 0.209 0.000 2.698 84 R HA 0.257 nan 4.340 nan 0.000 0.275 84 R C -2.518 173.881 176.300 0.164 0.000 1.001 84 R CA -0.948 55.264 56.100 0.187 0.000 0.896 84 R CB 4.035 34.490 30.300 0.259 0.000 1.218 84 R HN -0.099 8.584 8.270 0.212 -0.286 0.462 85 N N 2.380 121.106 118.700 0.043 0.000 2.576 85 N HA 0.283 nan 4.740 nan 0.000 0.269 85 N C -0.670 174.692 175.510 -0.246 0.000 1.058 85 N CA 0.217 53.199 53.050 -0.113 0.000 0.860 85 N CB 0.363 38.671 38.487 -0.299 0.000 1.249 85 N HN 0.315 8.710 8.380 0.026 0.000 0.525 86 A N 5.488 128.269 122.820 -0.064 0.000 2.278 86 A HA 0.038 nan 4.320 nan 0.000 0.212 86 A C 0.173 177.774 177.584 0.027 0.000 1.213 86 A CA 0.009 52.031 52.037 -0.025 0.000 0.840 86 A CB 0.294 19.280 19.000 -0.023 0.000 0.866 86 A HN 0.880 9.074 8.150 0.073 0.000 0.489 87 H N -1.422 117.705 119.070 0.094 0.000 2.506 87 H HA -0.449 nan 4.556 nan 0.000 0.323 87 H C -1.687 173.678 175.328 0.063 0.000 1.076 87 H CA 0.983 57.071 56.048 0.067 0.000 1.108 87 H CB -2.852 26.933 29.762 0.039 0.000 1.569 87 H HN 0.036 8.353 8.280 -0.307 -0.221 0.399 88 S N -4.588 111.217 115.700 0.175 0.000 2.611 88 S HA 0.807 nan 4.470 nan 0.000 0.268 88 S C -2.715 172.007 174.600 0.203 0.000 1.156 88 S CA -0.520 57.785 58.200 0.176 0.000 0.817 88 S CB 4.233 67.526 63.200 0.155 0.000 1.122 88 S HN -0.206 8.204 8.310 0.166 0.000 0.466 89 A N -1.985 120.915 122.820 0.134 0.000 2.488 89 A HA 0.683 nan 4.320 nan 0.000 0.298 89 A C -2.449 175.120 177.584 -0.025 0.000 1.044 89 A CA -0.289 51.726 52.037 -0.037 0.000 0.693 89 A CB 3.346 22.311 19.000 -0.057 0.000 1.272 89 A HN 0.137 8.356 8.150 0.115 0.000 0.402 90 T N 3.745 118.213 114.554 -0.143 0.000 2.856 90 T HA 0.775 nan 4.350 nan 0.000 0.283 90 T C -1.241 173.252 174.700 -0.344 0.000 1.008 90 T CA -1.051 60.873 62.100 -0.294 0.000 0.997 90 T CB 2.212 70.747 68.868 -0.555 0.000 0.992 90 T HN 0.421 8.460 8.240 -0.335 0.000 0.454 91 T N 0.740 115.094 114.554 -0.334 0.000 2.841 91 T HA 0.780 nan 4.350 nan 0.000 0.283 91 T C -1.451 173.073 174.700 -0.293 0.000 1.000 91 T CA -2.429 59.549 62.100 -0.204 0.000 0.977 91 T CB 1.970 70.778 68.868 -0.099 0.000 0.979 91 T HN 0.384 8.446 8.240 -0.297 0.000 0.446 92 W N 3.353 124.306 121.300 -0.579 0.000 2.632 92 W HA 0.628 nan 4.660 nan 0.000 0.328 92 W C -1.650 174.566 176.519 -0.505 0.000 1.044 92 W CA -1.571 55.403 57.345 -0.618 0.000 1.225 92 W CB 3.366 32.005 29.460 -1.368 0.000 1.396 92 W HN 0.446 8.490 8.180 -0.227 0.000 0.499 93 S N 1.265 116.941 115.700 -0.040 0.000 2.557 93 S HA 0.738 nan 4.470 nan 0.000 0.291 93 S C -1.583 173.044 174.600 0.045 0.000 1.116 93 S CA -1.410 56.788 58.200 -0.005 0.000 0.992 93 S CB 1.461 64.659 63.200 -0.004 0.000 1.028 93 S HN 0.535 8.855 8.310 0.016 0.000 0.484 94 G N 3.891 112.739 108.800 0.080 0.000 2.500 94 G HA2 0.631 nan 3.960 nan 0.000 0.299 94 G HA3 0.631 nan 3.960 nan 0.000 0.299 94 G C -3.497 171.481 174.900 0.130 0.000 1.242 94 G CA 0.802 45.969 45.100 0.112 0.000 0.859 94 G HN 0.363 8.707 8.290 0.090 0.000 0.481 95 Q N -3.220 116.664 119.800 0.140 0.000 2.340 95 Q HA 0.663 nan 4.340 nan 0.000 0.276 95 Q C -2.445 173.645 176.000 0.149 0.000 1.048 95 Q CA -1.894 53.997 55.803 0.146 0.000 0.832 95 Q CB 4.396 33.195 28.738 0.103 0.000 1.373 95 Q HN 0.197 8.551 8.270 0.140 0.000 0.409 96 Y N 3.132 123.461 120.300 0.049 0.000 2.304 96 Y HA 0.482 nan 4.550 nan 0.000 0.328 96 Y C -2.381 173.556 175.900 0.060 0.000 1.123 96 Y CA -0.750 57.357 58.100 0.012 0.000 1.218 96 Y CB 1.549 39.991 38.460 -0.030 0.000 1.207 96 Y HN 0.218 8.673 8.280 0.292 0.000 0.495 97 V N 7.905 127.380 119.914 -0.732 0.000 2.443 97 V HA 0.389 nan 4.120 nan 0.000 0.293 97 V C -0.996 174.655 176.094 -0.738 0.000 1.021 97 V CA -1.308 60.662 62.300 -0.550 0.000 0.848 97 V CB 1.690 33.396 31.823 -0.196 0.000 0.998 97 V HN 0.587 8.404 8.190 -0.622 0.000 0.424 98 G N 3.807 112.236 108.800 -0.618 0.000 2.580 98 G HA2 0.433 nan 3.960 nan 0.000 0.278 98 G HA3 0.433 nan 3.960 nan 0.000 0.278 98 G C -0.797 174.075 174.900 -0.046 0.000 1.212 98 G CA -0.782 44.185 45.100 -0.221 0.000 0.939 98 G HN 0.364 8.385 8.290 -0.448 0.000 0.513 99 G N -2.637 106.189 108.800 0.043 0.000 2.357 99 G HA2 -0.185 nan 3.960 nan 0.000 0.289 99 G HA3 -0.185 nan 3.960 nan 0.000 0.289 99 G C -0.749 174.184 174.900 0.055 0.000 1.302 99 G CA -0.498 44.626 45.100 0.039 0.000 0.936 99 G HN -0.278 8.070 8.290 0.095 0.000 0.513 100 A N -0.834 122.011 122.820 0.042 0.000 1.972 100 A HA -0.069 nan 4.320 nan 0.000 0.219 100 A C 0.255 177.868 177.584 0.049 0.000 1.169 100 A CA 1.620 53.681 52.037 0.040 0.000 0.635 100 A CB 0.145 19.163 19.000 0.030 0.000 0.810 100 A HN 0.163 8.334 8.150 0.035 0.000 0.446 101 E N -1.543 118.691 120.200 0.058 0.000 2.546 101 E HA 0.154 nan 4.350 nan 0.000 0.227 101 E C -1.562 175.107 176.600 0.116 0.000 1.009 101 E CA -2.185 54.262 56.400 0.079 0.000 0.813 101 E CB -0.601 29.140 29.700 0.070 0.000 1.269 101 E HN -0.237 8.146 8.360 0.050 0.007 0.432 102 A N 3.923 126.841 122.820 0.164 0.000 2.407 102 A HA 0.288 nan 4.320 nan 0.000 0.248 102 A C -1.134 176.712 177.584 0.437 0.000 1.082 102 A CA 0.412 52.606 52.037 0.262 0.000 0.785 102 A CB 0.644 19.907 19.000 0.438 0.000 1.020 102 A HN 0.256 8.490 8.150 0.140 0.000 0.489 103 R N -2.808 117.901 120.500 0.348 0.000 2.716 103 R HA 0.736 nan 4.340 nan 0.000 0.271 103 R C -1.951 174.443 176.300 0.156 0.000 1.028 103 R CA -1.611 54.724 56.100 0.391 0.000 0.883 103 R CB 2.951 33.413 30.300 0.270 0.000 1.250 103 R HN 0.163 8.503 8.270 0.117 0.000 0.465 104 I N -0.205 120.447 120.570 0.136 0.000 2.382 104 I HA 0.394 nan 4.170 nan 0.000 0.286 104 I C -2.061 174.219 176.117 0.271 0.000 1.002 104 I CA -1.016 60.354 61.300 0.116 0.000 1.135 104 I CB 1.928 39.900 38.000 -0.048 0.000 1.288 104 I HN 0.328 8.699 8.210 0.269 0.000 0.448 105 N N 8.845 127.669 118.700 0.206 0.000 2.425 105 N HA 0.620 nan 4.740 nan 0.000 0.268 105 N C -1.815 173.827 175.510 0.220 0.000 0.991 105 N CA -1.334 51.838 53.050 0.203 0.000 0.931 105 N CB 2.564 41.127 38.487 0.126 0.000 1.130 105 N HN 0.351 8.825 8.380 0.157 0.000 0.493 106 T N 1.812 116.532 114.554 0.277 0.000 2.896 106 T HA 0.717 nan 4.350 nan 0.000 0.297 106 T C -1.238 173.590 174.700 0.213 0.000 1.108 106 T CA -1.622 60.642 62.100 0.272 0.000 1.004 106 T CB 3.305 72.437 68.868 0.440 0.000 1.159 106 T HN 0.648 9.069 8.240 0.302 0.000 0.499 107 Q N 0.547 120.413 119.800 0.111 0.000 2.351 107 Q HA 0.882 nan 4.340 nan 0.000 0.273 107 Q C -1.413 174.554 176.000 -0.054 0.000 1.077 107 Q CA -1.478 54.300 55.803 -0.042 0.000 0.843 107 Q CB 4.402 33.087 28.738 -0.089 0.000 1.367 107 Q HN 0.204 8.531 8.270 0.094 0.000 0.449 108 W N -3.196 117.984 121.300 -0.201 0.000 3.031 108 W HA 0.859 nan 4.660 nan 0.000 0.337 108 W C -2.575 173.742 176.519 -0.336 0.000 1.187 108 W CA -2.200 54.879 57.345 -0.444 0.000 1.166 108 W CB 3.252 32.130 29.460 -0.970 0.000 1.437 108 W HN 0.825 8.467 8.180 -0.736 0.096 0.551 109 L N -0.113 121.141 121.223 0.053 0.000 2.349 109 L HA 0.670 nan 4.340 nan 0.000 0.278 109 L C -1.925 174.978 176.870 0.056 0.000 0.996 109 L CA -1.080 53.794 54.840 0.057 0.000 0.825 109 L CB 2.218 44.259 42.059 -0.031 0.000 1.243 109 L HN 0.575 8.761 8.230 -0.074 0.000 0.412 110 L N 5.827 127.131 121.223 0.135 0.000 2.276 110 L HA 0.573 nan 4.340 nan 0.000 0.286 110 L C -1.821 175.056 176.870 0.011 0.000 1.024 110 L CA -1.232 53.617 54.840 0.015 0.000 0.826 110 L CB 2.201 44.243 42.059 -0.029 0.000 1.211 110 L HN 0.666 9.026 8.230 0.215 0.000 0.422 111 T N 9.879 124.434 114.554 0.001 0.000 2.794 111 T HA 0.486 nan 4.350 nan 0.000 0.280 111 T C -0.956 173.750 174.700 0.009 0.000 0.987 111 T CA -0.610 61.488 62.100 -0.003 0.000 0.993 111 T CB 1.171 70.035 68.868 -0.006 0.000 0.939 111 T HN 0.653 8.892 8.240 -0.000 0.000 0.449 112 S N 5.777 121.473 115.700 -0.007 0.000 2.578 112 S HA 0.454 nan 4.470 nan 0.000 0.283 112 S C 0.096 174.702 174.600 0.009 0.000 1.195 112 S CA -0.114 58.092 58.200 0.010 0.000 1.050 112 S CB 2.023 65.216 63.200 -0.013 0.000 1.012 112 S HN 0.160 8.454 8.310 -0.027 0.000 0.511 113 G N 3.057 111.878 108.800 0.035 0.000 2.335 113 G HA2 -0.085 nan 3.960 nan 0.000 0.268 113 G HA3 -0.085 nan 3.960 nan 0.000 0.268 113 G C -0.722 174.167 174.900 -0.017 0.000 1.228 113 G CA 0.360 45.468 45.100 0.013 0.000 0.968 113 G HN 0.215 8.549 8.290 0.073 0.000 0.459 114 T N -0.654 113.884 114.554 -0.027 0.000 2.926 114 T HA 0.376 nan 4.350 nan 0.000 0.289 114 T C 0.104 174.788 174.700 -0.028 0.000 1.054 114 T CA -1.280 60.797 62.100 -0.039 0.000 1.015 114 T CB 1.664 70.497 68.868 -0.058 0.000 1.167 114 T HN -0.289 7.939 8.240 -0.020 0.000 0.526 115 T N -1.315 113.224 114.554 -0.024 0.000 2.813 115 T HA 0.118 nan 4.350 nan 0.000 0.297 115 T C 1.741 176.445 174.700 0.006 0.000 1.036 115 T CA -0.937 61.158 62.100 -0.009 0.000 1.044 115 T CB 0.954 69.819 68.868 -0.005 0.000 0.993 115 T HN -0.019 8.203 8.240 -0.030 0.000 0.535 116 E N 1.558 121.769 120.200 0.018 0.000 2.130 116 E HA -0.293 nan 4.350 nan 0.000 0.196 116 E C 2.459 179.099 176.600 0.067 0.000 0.998 116 E CA 2.872 59.294 56.400 0.037 0.000 0.806 116 E CB -0.613 29.106 29.700 0.033 0.000 0.738 116 E HN 0.596 8.964 8.360 0.013 0.000 0.459 117 A N -0.873 121.987 122.820 0.066 0.000 2.019 117 A HA -0.157 nan 4.320 nan 0.000 0.219 117 A C 0.560 178.242 177.584 0.162 0.000 1.164 117 A CA 2.445 54.547 52.037 0.108 0.000 0.644 117 A CB -0.471 18.577 19.000 0.080 0.000 0.805 117 A HN 0.244 8.405 8.150 0.045 0.016 0.449 118 N N -4.165 114.573 118.700 0.063 0.000 2.203 118 N HA 0.114 nan 4.740 nan 0.000 0.207 118 N C 0.871 176.304 175.510 -0.130 0.000 1.130 118 N CA -0.183 52.836 53.050 -0.053 0.000 0.861 118 N CB 0.744 39.175 38.487 -0.094 0.000 1.005 118 N HN -0.549 7.705 8.380 0.035 0.148 0.507 119 A N 1.496 124.319 122.820 0.004 0.000 1.978 119 A HA -0.213 nan 4.320 nan 0.000 0.220 119 A C 1.218 178.801 177.584 -0.003 0.000 1.170 119 A CA 3.601 55.638 52.037 0.000 0.000 0.636 119 A CB -0.827 18.206 19.000 0.055 0.000 0.810 119 A HN -0.340 7.673 8.150 0.065 0.175 0.448 120 W N -4.905 116.393 121.300 -0.004 0.000 2.421 120 W HA -0.179 nan 4.660 nan 0.000 0.270 120 W C 0.288 176.803 176.519 -0.006 0.000 1.233 120 W CA 0.954 58.295 57.345 -0.006 0.000 1.226 120 W CB -0.646 28.810 29.460 -0.007 0.000 1.121 120 W HN -0.288 8.080 8.180 0.336 0.014 0.579 121 K N -0.507 119.359 120.400 -0.889 0.000 2.593 121 K HA 0.226 nan 4.320 nan 0.000 0.208 121 K C 0.612 176.968 176.600 -0.406 0.000 1.051 121 K CA -0.420 55.362 56.287 -0.840 0.000 1.111 121 K CB -0.282 31.336 32.500 -1.470 0.000 0.849 121 K HN -0.590 7.061 8.250 -0.939 0.036 0.479 122 S N 0.199 115.754 115.700 -0.242 0.000 2.481 122 S HA -0.124 nan 4.470 nan 0.000 0.231 122 S C -0.699 173.847 174.600 -0.091 0.000 0.996 122 S CA 2.633 60.750 58.200 -0.139 0.000 0.942 122 S CB 0.951 64.101 63.200 -0.083 0.000 0.768 122 S HN -0.170 7.869 8.310 -0.204 0.149 0.520 123 T N 3.081 117.589 114.554 -0.077 0.000 2.841 123 T HA 0.466 nan 4.350 nan 0.000 0.285 123 T C -1.272 173.411 174.700 -0.028 0.000 0.991 123 T CA -0.513 61.565 62.100 -0.037 0.000 0.966 123 T CB 2.184 71.037 68.868 -0.025 0.000 0.962 123 T HN -0.539 7.644 8.240 -0.095 0.000 0.438 124 L N 4.813 126.046 121.223 0.016 0.000 2.344 124 L HA 0.558 nan 4.340 nan 0.000 0.272 124 L C -1.509 175.374 176.870 0.021 0.000 1.035 124 L CA -0.840 54.027 54.840 0.044 0.000 0.807 124 L CB 2.264 44.415 42.059 0.154 0.000 1.237 124 L HN 0.474 8.727 8.230 0.037 0.000 0.442 125 V N 1.210 121.020 119.914 -0.173 0.000 2.735 125 V HA 0.720 nan 4.120 nan 0.000 0.310 125 V C -1.721 173.817 176.094 -0.926 0.000 1.061 125 V CA -1.976 60.056 62.300 -0.447 0.000 0.913 125 V CB 3.131 34.792 31.823 -0.269 0.000 1.005 125 V HN -0.020 8.077 8.190 -0.155 0.000 0.428 126 G N 4.951 112.736 108.800 -1.691 0.000 2.682 126 G HA2 0.388 nan 3.960 nan 0.000 0.303 126 G HA3 0.388 nan 3.960 nan 0.000 0.303 126 G C -3.648 170.448 174.900 -1.340 0.000 1.341 126 G CA 0.126 44.223 45.100 -1.671 0.000 0.784 126 G HN 0.038 7.331 8.290 -1.662 0.000 0.497 127 H N -4.860 113.773 119.070 -0.728 0.000 2.930 127 H HA 0.683 nan 4.556 nan 0.000 0.371 127 H C -1.874 173.516 175.328 0.104 0.000 1.169 127 H CA -2.147 53.734 56.048 -0.278 0.000 1.157 127 H CB 3.581 33.241 29.762 -0.169 0.000 1.789 127 H HN 0.051 7.857 8.280 -0.790 0.000 0.547 128 D N 0.711 121.301 120.400 0.317 0.000 2.819 128 D HA 0.377 nan 4.640 nan 0.000 0.232 128 D C -1.769 174.593 176.300 0.103 0.000 1.160 128 D CA -0.440 53.678 54.000 0.196 0.000 0.858 128 D CB 4.457 45.394 40.800 0.228 0.000 1.610 128 D HN 0.253 8.734 8.370 0.366 0.108 0.481 129 T N 3.556 118.083 114.554 -0.044 0.000 2.815 129 T HA 0.640 nan 4.350 nan 0.000 0.289 129 T C -1.330 173.337 174.700 -0.055 0.000 1.000 129 T CA -0.585 61.548 62.100 0.055 0.000 0.958 129 T CB 1.104 70.041 68.868 0.115 0.000 0.944 129 T HN 0.144 8.609 8.240 -0.104 -0.288 0.442 130 F N 6.680 126.790 119.950 0.267 0.000 2.408 130 F HA 0.560 nan 4.527 nan 0.000 0.344 130 F C -0.704 175.402 175.800 0.510 0.000 1.112 130 F CA -1.017 57.200 58.000 0.362 0.000 1.096 130 F CB 1.705 40.889 39.000 0.305 0.000 1.129 130 F HN 0.595 9.186 8.300 0.485 0.000 0.486 131 T N -1.439 113.541 114.554 0.711 0.000 2.864 131 T HA 0.605 nan 4.350 nan 0.000 0.289 131 T C -0.166 174.830 174.700 0.494 0.000 1.082 131 T CA -1.855 60.628 62.100 0.638 0.000 1.009 131 T CB 3.348 72.430 68.868 0.356 0.000 1.234 131 T HN 0.646 9.254 8.240 0.612 0.000 0.526 132 K N -0.349 120.131 120.400 0.133 0.000 2.458 132 K HA 0.195 nan 4.320 nan 0.000 0.194 132 K C -0.676 176.014 176.600 0.149 0.000 1.024 132 K CA 0.539 56.772 56.287 -0.092 0.000 1.108 132 K CB 0.125 32.392 32.500 -0.389 0.000 0.846 132 K HN 0.473 8.802 8.250 0.132 0.000 0.518 133 V N 0.000 120.039 119.914 0.208 0.000 2.409 133 V HA 0.000 nan 4.120 nan 0.000 0.244 133 V CA 0.000 62.348 62.300 0.080 0.000 1.235 133 V CB 0.000 31.858 31.823 0.059 0.000 1.184 133 V HN 0.000 8.259 8.190 0.272 0.094 0.556