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 1lcw_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 16 G C 0.000 174.782 174.900 -0.197 0.000 0.946 16 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 17 I N 2.118 122.400 120.570 -0.480 0.000 2.353 17 I HA 0.008 4.179 4.170 0.000 0.000 0.248 17 I C 1.162 177.235 176.117 -0.074 0.000 1.119 17 I CA 0.936 61.992 61.300 -0.405 0.000 1.417 17 I CB -0.350 37.234 38.000 -0.694 0.000 1.078 17 I HN -0.020 nan 8.210 nan 0.000 0.421 18 T N 1.996 116.438 114.554 -0.187 0.000 2.871 18 T HA 0.381 4.731 4.350 0.000 0.000 0.296 18 T C 0.316 174.942 174.700 -0.123 0.000 0.998 18 T CA 0.760 62.762 62.100 -0.164 0.000 1.162 18 T CB 0.528 69.296 68.868 -0.166 0.000 0.947 18 T HN 0.676 nan 8.240 nan 0.000 0.536 19 G N 2.546 111.253 108.800 -0.153 0.000 2.350 19 G HA2 0.340 4.301 3.960 0.000 0.000 0.276 19 G HA3 0.340 4.301 3.960 0.000 0.000 0.276 19 G C -1.074 173.656 174.900 -0.284 0.000 1.313 19 G CA -0.892 44.060 45.100 -0.246 0.000 0.903 19 G HN 0.650 nan 8.290 nan 0.000 0.490 20 T N 0.640 114.954 114.554 -0.400 0.000 2.797 20 T HA 0.657 5.008 4.350 0.000 0.000 0.279 20 T C -1.225 173.169 174.700 -0.511 0.000 0.991 20 T CA 0.095 61.965 62.100 -0.383 0.000 0.979 20 T CB 1.000 69.671 68.868 -0.329 0.000 0.943 20 T HN 0.471 nan 8.240 nan 0.000 0.444 21 W N 1.538 122.562 121.300 -0.460 0.000 2.975 21 W HA 0.707 5.368 4.660 0.002 0.000 0.342 21 W C -1.358 174.931 176.519 -0.383 0.000 1.168 21 W CA -0.897 56.318 57.345 -0.216 0.000 1.141 21 W CB 1.144 30.699 29.460 0.159 0.000 1.445 21 W HN 0.509 nan 8.180 nan 0.000 0.560 22 Y N 1.495 122.099 120.300 0.507 0.000 2.504 22 Y HA 0.298 4.848 4.550 0.000 0.000 0.344 22 Y C 0.244 176.243 175.900 0.164 0.000 1.023 22 Y CA -1.451 56.820 58.100 0.286 0.000 1.020 22 Y CB 1.431 39.975 38.460 0.139 0.000 1.282 22 Y HN 0.440 nan 8.280 nan 0.000 0.454 23 N N 0.417 119.161 118.700 0.073 0.000 2.604 23 N HA 0.122 4.863 4.740 0.000 0.000 0.297 23 N C 0.775 176.269 175.510 -0.027 0.000 1.266 23 N CA -0.724 52.176 53.050 -0.250 0.000 0.961 23 N CB 0.397 38.453 38.487 -0.718 0.000 1.166 23 N HN 0.594 nan 8.380 nan 0.000 0.601 24 Q N -0.343 119.438 119.800 -0.033 0.000 2.439 24 Q HA -0.052 4.288 4.340 0.000 0.000 0.211 24 Q C 0.915 176.932 176.000 0.028 0.000 0.978 24 Q CA 1.372 57.188 55.803 0.022 0.000 0.897 24 Q CB -0.618 28.143 28.738 0.039 0.000 0.956 24 Q HN 0.762 nan 8.270 nan 0.000 0.483 25 L N -0.613 120.629 121.223 0.032 0.000 2.529 25 L HA 0.257 4.597 4.340 0.000 0.000 0.223 25 L C 1.180 178.077 176.870 0.044 0.000 1.113 25 L CA 0.468 55.334 54.840 0.043 0.000 0.861 25 L CB -0.002 42.094 42.059 0.062 0.000 1.012 25 L HN 0.451 nan 8.230 nan 0.000 0.461 26 G N -0.446 108.386 108.800 0.054 0.000 2.144 26 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 26 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 26 G C 0.237 175.204 174.900 0.112 0.000 0.988 26 G CA 0.116 45.241 45.100 0.042 0.000 0.659 26 G HN 0.250 nan 8.290 nan 0.000 0.522 27 S N 0.327 116.119 115.700 0.154 0.000 2.603 27 S HA 0.627 5.097 4.470 0.000 0.000 0.268 27 S C 0.473 175.199 174.600 0.209 0.000 1.317 27 S CA 0.411 58.707 58.200 0.160 0.000 1.012 27 S CB 1.335 64.656 63.200 0.201 0.000 0.926 27 S HN 0.411 nan 8.310 nan 0.000 0.539 28 T N 2.891 117.473 114.554 0.046 0.000 2.797 28 T HA 0.498 4.848 4.350 0.000 0.000 0.279 28 T C -1.159 173.362 174.700 -0.299 0.000 0.991 28 T CA -0.256 61.843 62.100 -0.001 0.000 0.979 28 T CB 0.407 69.350 68.868 0.125 0.000 0.943 28 T HN 0.416 nan 8.240 nan 0.000 0.444 29 F N 4.621 124.322 119.950 -0.414 0.000 2.496 29 F HA 0.627 5.155 4.527 0.001 0.000 0.341 29 F C -1.397 174.228 175.800 -0.292 0.000 1.134 29 F CA -1.779 55.954 58.000 -0.445 0.000 0.968 29 F CB 0.456 39.187 39.000 -0.449 0.000 1.205 29 F HN 0.430 nan 8.300 nan 0.000 0.436 30 I N 7.533 127.808 120.570 -0.491 0.000 2.355 30 I HA 0.520 4.690 4.170 0.000 0.000 0.288 30 I C -0.938 174.787 176.117 -0.652 0.000 0.999 30 I CA -0.968 60.042 61.300 -0.484 0.000 1.163 30 I CB 1.624 39.468 38.000 -0.261 0.000 1.316 30 I HN 0.409 nan 8.210 nan 0.000 0.454 31 V N 5.238 124.709 119.914 -0.738 0.000 3.078 31 V HA 0.641 4.761 4.120 0.000 0.000 0.311 31 V C -0.693 175.162 176.094 -0.400 0.000 1.138 31 V CA -0.033 61.862 62.300 -0.674 0.000 1.007 31 V CB 2.850 34.011 31.823 -1.103 0.000 1.045 31 V HN 0.731 nan 8.190 nan 0.000 0.432 32 T N 4.348 118.719 114.554 -0.304 0.000 2.879 32 T HA 0.699 5.050 4.350 0.000 0.000 0.290 32 T C -0.499 174.084 174.700 -0.195 0.000 0.993 32 T CA 0.076 62.048 62.100 -0.213 0.000 0.975 32 T CB 1.385 70.166 68.868 -0.145 0.000 0.981 32 T HN 1.123 nan 8.240 nan 0.000 0.439 33 A N 2.803 125.492 122.820 -0.218 0.000 2.294 33 A HA 0.721 5.041 4.320 0.000 0.000 0.316 33 A C 0.841 178.423 177.584 -0.003 0.000 1.359 33 A CA -0.590 51.315 52.037 -0.220 0.000 0.956 33 A CB 0.003 18.642 19.000 -0.602 0.000 1.155 33 A HN 0.943 nan 8.150 nan 0.000 0.544 34 G N 0.670 109.539 108.800 0.115 0.000 2.569 34 G HA2 0.451 4.411 3.960 0.000 0.000 0.249 34 G HA3 0.451 4.411 3.960 0.000 0.000 0.249 34 G C 1.055 176.057 174.900 0.170 0.000 1.216 34 G CA 0.107 45.272 45.100 0.108 0.000 0.845 34 G HN 1.285 nan 8.290 nan 0.000 0.568 35 A N 0.648 123.521 122.820 0.088 0.000 2.121 35 A HA -0.025 4.295 4.320 0.000 0.000 0.218 35 A C 1.760 179.353 177.584 0.014 0.000 1.154 35 A CA 1.830 53.907 52.037 0.067 0.000 0.679 35 A CB -0.130 18.891 19.000 0.035 0.000 0.795 35 A HN 0.644 nan 8.150 nan 0.000 0.458 36 D N -2.283 118.118 120.400 0.002 0.000 2.328 36 D HA 0.283 4.923 4.640 0.000 0.000 0.221 36 D C 1.080 177.318 176.300 -0.103 0.000 1.072 36 D CA 0.733 54.709 54.000 -0.040 0.000 0.850 36 D CB -0.508 40.281 40.800 -0.018 0.000 0.922 36 D HN 0.693 nan 8.370 nan 0.000 0.516 37 G N -0.532 108.165 108.800 -0.171 0.000 2.157 37 G HA2 -0.101 3.859 3.960 0.000 0.000 0.239 37 G HA3 -0.101 3.859 3.960 0.000 0.000 0.239 37 G C 0.400 175.265 174.900 -0.057 0.000 0.982 37 G CA -0.006 44.832 45.100 -0.438 0.000 0.650 37 G HN 0.791 nan 8.290 nan 0.000 0.527 38 A N 0.090 122.976 122.820 0.110 0.000 2.316 38 A HA 0.820 5.140 4.320 0.000 0.000 0.284 38 A C 0.149 177.850 177.584 0.195 0.000 1.115 38 A CA -0.137 51.984 52.037 0.139 0.000 0.812 38 A CB 0.646 19.688 19.000 0.069 0.000 1.064 38 A HN 0.826 nan 8.150 nan 0.000 0.489 39 L N 1.991 123.297 121.223 0.138 0.000 2.362 39 L HA 0.679 5.019 4.340 0.000 0.000 0.275 39 L C 0.127 176.998 176.870 0.002 0.000 0.998 39 L CA -0.446 54.420 54.840 0.043 0.000 0.820 39 L CB 2.323 44.416 42.059 0.056 0.000 1.270 39 L HN 0.939 nan 8.230 nan 0.000 0.415 40 T N -0.644 113.869 114.554 -0.068 0.000 2.900 40 T HA 0.933 5.284 4.350 0.000 0.000 0.303 40 T C -0.296 174.325 174.700 -0.132 0.000 1.142 40 T CA -0.174 61.888 62.100 -0.063 0.000 1.007 40 T CB 2.636 71.480 68.868 -0.039 0.000 1.156 40 T HN 0.960 nan 8.240 nan 0.000 0.490 41 G N 0.818 109.555 108.800 -0.105 0.000 2.404 41 G HA2 0.543 4.503 3.960 0.000 0.000 0.253 41 G HA3 0.543 4.503 3.960 0.000 0.000 0.253 41 G C -0.800 174.062 174.900 -0.064 0.000 1.253 41 G CA -0.015 45.000 45.100 -0.141 0.000 0.917 41 G HN 1.755 nan 8.290 nan 0.000 0.480 42 T N -2.684 111.833 114.554 -0.061 0.000 2.903 42 T HA 0.701 5.051 4.350 0.000 0.000 0.299 42 T C -1.621 173.162 174.700 0.138 0.000 1.093 42 T CA -0.613 61.520 62.100 0.055 0.000 1.002 42 T CB 2.521 71.413 68.868 0.040 0.000 1.127 42 T HN 1.215 nan 8.240 nan 0.000 0.488 43 Y N 0.454 120.838 120.300 0.139 0.000 2.462 43 Y HA 0.634 5.185 4.550 0.002 0.000 0.346 43 Y C -0.536 175.567 175.900 0.338 0.000 0.976 43 Y CA -0.901 57.329 58.100 0.217 0.000 1.044 43 Y CB 2.156 40.722 38.460 0.177 0.000 1.230 43 Y HN 0.988 nan 8.280 nan 0.000 0.455 44 E N 3.392 123.688 120.200 0.161 0.000 2.216 44 E HA 0.376 4.726 4.350 0.000 0.000 0.260 44 E C -1.537 175.251 176.600 0.314 0.000 0.880 44 E CA -0.539 56.058 56.400 0.328 0.000 0.765 44 E CB 1.306 31.120 29.700 0.190 0.000 1.174 44 E HN 0.502 nan 8.360 nan 0.000 0.417 45 S N 2.998 118.996 115.700 0.497 0.000 2.513 45 S HA 0.472 4.942 4.470 0.000 0.000 0.276 45 S C 0.730 175.434 174.600 0.175 0.000 1.254 45 S CA 0.129 58.547 58.200 0.363 0.000 1.053 45 S CB 1.208 64.510 63.200 0.171 0.000 0.958 45 S HN 0.659 nan 8.310 nan 0.000 0.491 46 A N 4.103 127.002 122.820 0.132 0.000 2.208 46 A HA 0.388 4.708 4.320 0.000 0.000 0.209 46 A C 0.717 178.318 177.584 0.027 0.000 1.161 46 A CA 0.713 52.795 52.037 0.074 0.000 0.782 46 A CB -0.418 18.622 19.000 0.067 0.000 0.816 46 A HN 1.221 nan 8.150 nan 0.000 0.477 47 V N -5.765 114.145 119.914 -0.007 0.000 3.160 47 V HA 0.902 5.023 4.120 0.000 0.000 0.310 47 V C 0.266 176.270 176.094 -0.149 0.000 1.181 47 V CA -0.432 61.833 62.300 -0.059 0.000 1.047 47 V CB 0.784 32.576 31.823 -0.052 0.000 1.068 47 V HN 1.868 nan 8.190 nan 0.000 0.441 48 G N 1.770 110.481 108.800 -0.148 0.000 2.760 48 G HA2 -0.183 3.778 3.960 0.000 0.000 0.246 48 G HA3 -0.183 3.778 3.960 0.000 0.000 0.246 48 G C -0.391 174.396 174.900 -0.189 0.000 1.359 48 G CA 0.162 45.133 45.100 -0.214 0.000 0.861 48 G HN 1.944 nan 8.290 nan 0.000 0.541 49 N N 1.096 119.667 118.700 -0.216 0.000 2.895 49 N HA 0.590 5.330 4.740 0.000 0.000 0.277 49 N C 0.119 175.549 175.510 -0.133 0.000 1.185 49 N CA 1.157 54.126 53.050 -0.135 0.000 1.106 49 N CB -0.434 37.987 38.487 -0.110 0.000 1.422 49 N HN 1.618 nan 8.380 nan 0.000 0.521 50 A N 2.107 124.894 122.820 -0.056 0.000 2.605 50 A HA 0.635 4.955 4.320 0.000 0.000 0.294 50 A C -1.392 176.331 177.584 0.231 0.000 1.062 50 A CA -0.880 51.224 52.037 0.112 0.000 0.682 50 A CB 1.096 19.998 19.000 -0.162 0.000 1.278 50 A HN 0.584 nan 8.150 nan 0.000 0.410 51 E N 0.772 121.226 120.200 0.423 0.000 2.372 51 E HA 0.688 5.039 4.350 0.000 0.000 0.279 51 E C -0.112 176.650 176.600 0.270 0.000 0.946 51 E CA -0.108 56.453 56.400 0.268 0.000 0.769 51 E CB 1.621 31.399 29.700 0.130 0.000 1.230 51 E HN 2.043 nan 8.360 nan 0.000 0.442 52 S N 0.539 116.342 115.700 0.171 0.000 3.569 52 S HA -0.203 4.268 4.470 0.000 0.000 0.635 52 S C -0.581 174.131 174.600 0.187 0.000 2.396 52 S CA 0.615 58.878 58.200 0.105 0.000 2.612 52 S CB -0.382 62.828 63.200 0.016 0.000 0.331 52 S HN 0.715 nan 8.310 nan 0.000 1.764 53 R N 0.098 120.652 120.500 0.090 0.000 2.457 53 R HA 0.596 4.936 4.340 0.000 0.000 0.284 53 R C -1.156 175.122 176.300 -0.037 0.000 1.024 53 R CA -0.252 55.931 56.100 0.138 0.000 1.025 53 R CB 0.587 30.944 30.300 0.095 0.000 1.063 53 R HN 0.467 nan 8.270 nan 0.000 0.493 54 Y N -0.071 120.339 120.300 0.182 0.000 2.446 54 Y HA 0.269 4.820 4.550 0.001 0.000 0.345 54 Y C 0.176 176.109 175.900 0.054 0.000 0.984 54 Y CA -0.998 57.165 58.100 0.105 0.000 1.058 54 Y CB 1.603 40.092 38.460 0.048 0.000 1.220 54 Y HN 0.200 nan 8.280 nan 0.000 0.455 55 V N 4.755 124.751 119.914 0.136 0.000 2.715 55 V HA 0.256 4.377 4.120 0.000 0.000 0.299 55 V C -0.248 175.892 176.094 0.077 0.000 1.054 55 V CA -0.175 62.171 62.300 0.077 0.000 1.077 55 V CB 0.652 32.498 31.823 0.037 0.000 0.972 55 V HN 0.586 nan 8.190 nan 0.000 0.484 56 L N 2.939 124.206 121.223 0.073 0.000 2.371 56 L HA 1.009 5.350 4.340 0.000 0.000 0.262 56 L C -0.556 176.364 176.870 0.083 0.000 1.006 56 L CA -0.250 54.653 54.840 0.105 0.000 0.818 56 L CB 2.330 44.478 42.059 0.149 0.000 1.354 56 L HN 0.538 nan 8.230 nan 0.000 0.415 57 T N 0.180 114.814 114.554 0.133 0.000 2.923 57 T HA 0.887 5.238 4.350 0.000 0.000 0.311 57 T C -0.565 174.248 174.700 0.188 0.000 1.183 57 T CA 0.188 62.355 62.100 0.113 0.000 1.020 57 T CB 1.412 70.325 68.868 0.075 0.000 1.165 57 T HN 1.388 nan 8.240 nan 0.000 0.482 58 G N 2.650 111.556 108.800 0.178 0.000 2.634 58 G HA2 0.739 4.699 3.960 0.000 0.000 0.309 58 G HA3 0.739 4.699 3.960 0.000 0.000 0.309 58 G C -1.954 173.058 174.900 0.186 0.000 1.299 58 G CA -0.740 44.498 45.100 0.229 0.000 0.798 58 G HN 0.710 nan 8.290 nan 0.000 0.490 59 R N -1.253 119.373 120.500 0.210 0.000 2.774 59 R HA 0.612 4.953 4.340 0.000 0.000 0.272 59 R C -1.632 174.828 176.300 0.267 0.000 1.000 59 R CA -0.644 55.566 56.100 0.183 0.000 0.906 59 R CB 1.696 32.050 30.300 0.089 0.000 1.227 59 R HN 0.906 nan 8.270 nan 0.000 0.468 60 Y N -2.259 118.073 120.300 0.053 0.000 2.655 60 Y HA 0.452 5.002 4.550 0.000 0.000 0.336 60 Y C -0.987 174.937 175.900 0.041 0.000 1.154 60 Y CA -1.533 56.599 58.100 0.054 0.000 1.055 60 Y CB 0.996 39.477 38.460 0.035 0.000 1.295 60 Y HN 0.417 nan 8.280 nan 0.000 0.465 61 D N 1.225 121.628 120.400 0.005 0.000 2.374 61 D HA 0.162 4.803 4.640 0.000 0.000 0.240 61 D C 0.699 176.897 176.300 -0.171 0.000 1.229 61 D CA 0.408 54.355 54.000 -0.089 0.000 0.895 61 D CB 0.907 41.736 40.800 0.050 0.000 1.046 61 D HN 0.689 nan 8.370 nan 0.000 0.498 62 S N 2.316 117.759 115.700 -0.428 0.000 2.607 62 S HA 0.132 4.602 4.470 0.000 0.000 0.224 62 S C 0.957 175.531 174.600 -0.044 0.000 0.969 62 S CA 0.008 58.033 58.200 -0.291 0.000 0.927 62 S CB 0.264 63.239 63.200 -0.374 0.000 0.772 62 S HN 0.431 nan 8.310 nan 0.000 0.533 63 A N 2.498 125.301 122.820 -0.028 0.000 3.355 63 A HA 0.539 4.859 4.320 0.000 0.000 0.290 63 A C -2.342 175.262 177.584 0.034 0.000 0.973 63 A CA -1.300 50.743 52.037 0.011 0.000 0.933 63 A CB 0.280 19.276 19.000 -0.008 0.000 1.138 63 A HN 0.412 nan 8.150 nan 0.000 0.490 64 P HA 0.352 nan 4.420 nan 0.000 0.273 64 P C 0.291 177.630 177.300 0.065 0.000 1.250 64 P CA 0.029 63.177 63.100 0.081 0.000 0.793 64 P CB 0.771 32.549 31.700 0.129 0.000 1.011 65 A N 1.023 123.879 122.820 0.060 0.000 2.511 65 A HA 0.233 4.553 4.320 0.000 0.000 0.242 65 A C 1.342 178.957 177.584 0.052 0.000 1.069 65 A CA 0.251 52.316 52.037 0.048 0.000 0.763 65 A CB -0.698 18.327 19.000 0.042 0.000 1.001 65 A HN 0.639 nan 8.150 nan 0.000 0.498 66 T N -0.569 114.011 114.554 0.043 0.000 3.380 66 T HA 0.213 4.564 4.350 0.000 0.000 0.250 66 T C 0.162 174.885 174.700 0.038 0.000 1.082 66 T CA 0.411 62.537 62.100 0.043 0.000 0.968 66 T CB -1.051 67.838 68.868 0.036 0.000 1.027 66 T HN 0.766 nan 8.240 nan 0.000 0.575 67 D N 0.601 121.023 120.400 0.038 0.000 2.494 67 D HA 0.465 5.105 4.640 0.000 0.000 0.256 67 D C 1.526 177.845 176.300 0.032 0.000 1.197 67 D CA -0.408 53.611 54.000 0.031 0.000 1.096 67 D CB -0.356 40.460 40.800 0.027 0.000 1.191 67 D HN 0.010 nan 8.370 nan 0.000 0.608 68 G N -1.161 107.655 108.800 0.027 0.000 3.233 68 G HA2 0.177 4.138 3.960 0.000 0.000 0.227 68 G HA3 0.177 4.138 3.960 0.000 0.000 0.227 68 G C 0.010 174.924 174.900 0.024 0.000 1.175 68 G CA -0.303 44.812 45.100 0.023 0.000 0.781 68 G HN 0.274 nan 8.290 nan 0.000 0.542 69 S N -0.237 115.483 115.700 0.033 0.000 2.592 69 S HA 0.544 5.014 4.470 0.000 0.000 0.271 69 S C 0.959 175.588 174.600 0.048 0.000 1.326 69 S CA -0.175 58.048 58.200 0.038 0.000 1.024 69 S CB 1.479 64.705 63.200 0.043 0.000 0.921 69 S HN 0.381 nan 8.310 nan 0.000 0.527 70 G N 0.667 109.497 108.800 0.051 0.000 2.580 70 G HA2 0.436 4.396 3.960 0.000 0.000 0.278 70 G HA3 0.436 4.396 3.960 0.000 0.000 0.278 70 G C -0.690 174.284 174.900 0.122 0.000 1.212 70 G CA -0.473 44.667 45.100 0.066 0.000 0.939 70 G HN 0.570 nan 8.290 nan 0.000 0.513 71 T N 0.810 115.482 114.554 0.197 0.000 2.743 71 T HA 0.541 4.891 4.350 0.000 0.000 0.292 71 T C 0.553 175.388 174.700 0.224 0.000 0.972 71 T CA -0.023 62.224 62.100 0.245 0.000 0.967 71 T CB 1.104 70.195 68.868 0.372 0.000 0.926 71 T HN 0.799 nan 8.240 nan 0.000 0.459 72 A N 4.139 127.063 122.820 0.173 0.000 2.440 72 A HA 0.649 4.969 4.320 0.000 0.000 0.251 72 A C -0.214 177.485 177.584 0.191 0.000 1.089 72 A CA -0.281 51.848 52.037 0.153 0.000 0.779 72 A CB -0.360 18.703 19.000 0.105 0.000 1.022 72 A HN 0.782 nan 8.150 nan 0.000 0.492 73 L N -0.487 120.852 121.223 0.192 0.000 2.630 73 L HA 1.050 5.390 4.340 0.000 0.000 0.258 73 L C -0.142 176.853 176.870 0.209 0.000 1.072 73 L CA -0.131 54.851 54.840 0.237 0.000 0.885 73 L CB 1.079 43.308 42.059 0.283 0.000 1.502 73 L HN 1.247 nan 8.230 nan 0.000 0.406 74 G N -1.408 107.549 108.800 0.263 0.000 2.632 74 G HA2 0.627 4.588 3.960 0.000 0.000 0.292 74 G HA3 0.627 4.588 3.960 0.000 0.000 0.292 74 G C -2.547 172.559 174.900 0.342 0.000 1.465 74 G CA -0.043 45.167 45.100 0.184 0.000 0.824 74 G HN 1.559 nan 8.290 nan 0.000 0.509 75 W N -0.292 121.073 121.300 0.109 0.000 3.137 75 W HA 0.802 5.463 4.660 0.002 0.000 0.324 75 W C -1.068 175.543 176.519 0.153 0.000 1.253 75 W CA -1.215 56.188 57.345 0.096 0.000 1.183 75 W CB 0.973 30.461 29.460 0.046 0.000 1.424 75 W HN 0.605 nan 8.180 nan 0.000 0.566 76 T N 1.771 116.507 114.554 0.303 0.000 2.908 76 T HA 0.698 5.049 4.350 0.000 0.000 0.290 76 T C -1.449 173.343 174.700 0.153 0.000 1.034 76 T CA -0.687 61.500 62.100 0.144 0.000 1.010 76 T CB 1.921 70.817 68.868 0.046 0.000 1.068 76 T HN 0.463 nan 8.240 nan 0.000 0.481 77 V N 1.739 121.629 119.914 -0.039 0.000 2.569 77 V HA 0.705 4.825 4.120 0.000 0.000 0.301 77 V C -0.402 175.357 176.094 -0.559 0.000 1.044 77 V CA -0.980 61.136 62.300 -0.306 0.000 0.874 77 V CB 1.665 33.132 31.823 -0.592 0.000 1.002 77 V HN 1.110 nan 8.190 nan 0.000 0.424 78 A N 3.997 126.592 122.820 -0.376 0.000 2.274 78 A HA 0.595 4.915 4.320 0.000 0.000 0.309 78 A C -0.558 176.840 177.584 -0.310 0.000 1.226 78 A CA -0.450 51.423 52.037 -0.273 0.000 0.853 78 A CB 0.243 19.201 19.000 -0.071 0.000 1.146 78 A HN 0.927 nan 8.150 nan 0.000 0.518 79 W N 2.745 124.022 121.300 -0.039 0.000 1.224 79 W HA 0.300 4.960 4.660 -0.001 0.000 0.503 79 W C 0.811 177.431 176.519 0.168 0.000 0.592 79 W CA 0.234 57.502 57.345 -0.128 0.000 2.414 79 W CB -0.013 29.288 29.460 -0.266 0.000 1.352 79 W HN 0.611 nan 8.180 nan 0.000 0.226 80 K N 2.797 123.478 120.400 0.469 0.000 2.535 80 K HA 0.218 4.538 4.320 0.000 0.000 0.250 80 K C -0.603 176.129 176.600 0.219 0.000 0.948 80 K CA -0.539 55.947 56.287 0.332 0.000 0.796 80 K CB 0.902 33.487 32.500 0.141 0.000 1.216 80 K HN 0.185 nan 8.250 nan 0.000 0.432 81 N N 1.380 120.103 118.700 0.039 0.000 3.439 81 N HA 0.166 4.906 4.740 0.000 0.000 0.343 81 N C -0.243 175.144 175.510 -0.205 0.000 1.597 81 N CA -0.820 52.124 53.050 -0.177 0.000 0.733 81 N CB 0.030 38.240 38.487 -0.462 0.000 1.973 81 N HN 0.557 nan 8.380 nan 0.000 0.646 82 N N -1.662 116.795 118.700 -0.404 0.000 2.521 82 N HA 0.062 4.803 4.740 0.000 0.000 0.188 82 N C -0.229 174.831 175.510 -0.750 0.000 1.146 82 N CA 0.514 53.211 53.050 -0.588 0.000 0.893 82 N CB -0.030 38.005 38.487 -0.754 0.000 0.975 82 N HN 0.374 nan 8.380 nan 0.000 0.451 83 Y N -0.666 119.608 120.300 -0.043 0.000 2.585 83 Y HA 0.354 4.904 4.550 0.001 0.000 0.272 83 Y C 0.672 176.582 175.900 0.018 0.000 1.119 83 Y CA -0.360 57.731 58.100 -0.014 0.000 1.255 83 Y CB 0.677 39.123 38.460 -0.023 0.000 1.284 83 Y HN -0.184 nan 8.280 nan 0.000 0.499 84 R N 0.568 121.165 120.500 0.162 0.000 2.707 84 R HA 0.431 4.771 4.340 0.000 0.000 0.272 84 R C -1.996 174.398 176.300 0.156 0.000 1.011 84 R CA -0.681 55.515 56.100 0.161 0.000 0.893 84 R CB 1.496 31.931 30.300 0.226 0.000 1.233 84 R HN -0.030 nan 8.270 nan 0.000 0.464 85 N N 1.468 120.199 118.700 0.052 0.000 2.533 85 N HA 0.348 5.089 4.740 0.000 0.000 0.289 85 N C -1.024 174.353 175.510 -0.222 0.000 1.103 85 N CA -0.160 52.851 53.050 -0.065 0.000 0.877 85 N CB 2.163 40.530 38.487 -0.199 0.000 1.419 85 N HN 0.677 nan 8.380 nan 0.000 0.517 86 A N 2.352 125.125 122.820 -0.078 0.000 2.345 86 A HA 0.169 4.490 4.320 0.000 0.000 0.225 86 A C -0.018 177.553 177.584 -0.021 0.000 1.243 86 A CA -0.031 51.962 52.037 -0.073 0.000 0.875 86 A CB -0.499 18.482 19.000 -0.032 0.000 0.929 86 A HN 0.788 nan 8.150 nan 0.000 0.502 87 H N 0.606 119.740 119.070 0.106 0.000 2.604 87 H HA -0.159 4.398 4.556 0.001 0.000 0.321 87 H C 0.198 175.569 175.328 0.073 0.000 1.132 87 H CA 0.978 57.071 56.048 0.075 0.000 1.129 87 H CB -2.053 27.734 29.762 0.042 0.000 1.526 87 H HN 0.820 nan 8.280 nan 0.000 0.415 88 S N -1.790 114.028 115.700 0.197 0.000 2.643 88 S HA 0.919 5.390 4.470 0.000 0.000 0.270 88 S C -0.794 173.931 174.600 0.209 0.000 1.166 88 S CA -0.497 57.813 58.200 0.183 0.000 0.815 88 S CB 2.991 66.286 63.200 0.158 0.000 1.139 88 S HN 0.948 nan 8.310 nan 0.000 0.472 89 A N 0.573 123.474 122.820 0.135 0.000 2.488 89 A HA 0.810 5.130 4.320 0.000 0.000 0.298 89 A C -0.642 176.919 177.584 -0.037 0.000 1.044 89 A CA -0.662 51.367 52.037 -0.012 0.000 0.693 89 A CB 1.631 20.601 19.000 -0.050 0.000 1.272 89 A HN 0.830 nan 8.150 nan 0.000 0.402 90 T N 1.969 116.424 114.554 -0.165 0.000 2.856 90 T HA 0.754 5.105 4.350 0.000 0.000 0.283 90 T C -0.105 174.326 174.700 -0.449 0.000 1.008 90 T CA -0.082 61.803 62.100 -0.357 0.000 0.997 90 T CB 1.483 69.967 68.868 -0.640 0.000 0.992 90 T HN 1.067 nan 8.240 nan 0.000 0.454 91 T N 0.030 114.308 114.554 -0.459 0.000 2.848 91 T HA 0.581 4.931 4.350 0.000 0.000 0.285 91 T C -1.109 173.314 174.700 -0.462 0.000 0.995 91 T CA -0.863 61.038 62.100 -0.333 0.000 0.970 91 T CB 1.078 69.846 68.868 -0.167 0.000 0.976 91 T HN 0.536 nan 8.240 nan 0.000 0.441 92 W N 2.066 122.967 121.300 -0.666 0.000 2.429 92 W HA 0.587 5.249 4.660 0.002 0.000 0.314 92 W C 0.099 176.276 176.519 -0.570 0.000 1.062 92 W CA -0.782 56.112 57.345 -0.752 0.000 1.211 92 W CB 2.135 30.561 29.460 -1.723 0.000 1.305 92 W HN 0.722 nan 8.180 nan 0.000 0.476 93 S N 2.152 117.798 115.700 -0.090 0.000 2.532 93 S HA 0.876 5.346 4.470 0.000 0.000 0.299 93 S C -0.096 174.522 174.600 0.030 0.000 1.105 93 S CA 0.021 58.202 58.200 -0.031 0.000 1.018 93 S CB 1.392 64.578 63.200 -0.023 0.000 1.021 93 S HN 0.754 nan 8.310 nan 0.000 0.483 94 G N 2.904 111.745 108.800 0.068 0.000 2.450 94 G HA2 0.503 4.463 3.960 0.000 0.000 0.273 94 G HA3 0.503 4.463 3.960 0.000 0.000 0.273 94 G C -2.159 172.818 174.900 0.128 0.000 1.221 94 G CA -0.665 44.498 45.100 0.104 0.000 0.900 94 G HN 0.859 nan 8.290 nan 0.000 0.483 95 Q N -1.233 118.653 119.800 0.143 0.000 2.379 95 Q HA 0.616 4.956 4.340 0.000 0.000 0.278 95 Q C -1.912 174.196 176.000 0.181 0.000 1.068 95 Q CA -1.059 54.839 55.803 0.158 0.000 0.816 95 Q CB 2.808 31.616 28.738 0.118 0.000 1.387 95 Q HN 0.746 nan 8.270 nan 0.000 0.413 96 Y N 1.256 121.601 120.300 0.075 0.000 2.320 96 Y HA 0.557 5.107 4.550 0.000 0.000 0.334 96 Y C -1.456 174.506 175.900 0.103 0.000 1.055 96 Y CA -0.728 57.409 58.100 0.063 0.000 1.143 96 Y CB 1.421 39.899 38.460 0.031 0.000 1.193 96 Y HN 0.488 nan 8.280 nan 0.000 0.477 97 V N 7.610 127.198 119.914 -0.544 0.000 2.326 97 V HA 0.495 4.616 4.120 0.000 0.000 0.281 97 V C 0.716 176.399 176.094 -0.686 0.000 1.015 97 V CA -0.422 61.601 62.300 -0.461 0.000 0.823 97 V CB 0.712 32.446 31.823 -0.148 0.000 1.009 97 V HN 1.084 nan 8.190 nan 0.000 0.436 98 G N 2.751 111.142 108.800 -0.682 0.000 2.611 98 G HA2 0.670 4.630 3.960 0.000 0.000 0.273 98 G HA3 0.670 4.630 3.960 0.000 0.000 0.273 98 G C 0.343 175.190 174.900 -0.088 0.000 1.305 98 G CA 0.418 45.326 45.100 -0.320 0.000 1.010 98 G HN 1.529 nan 8.290 nan 0.000 0.509 99 G N -2.427 106.380 108.800 0.011 0.000 2.331 99 G HA2 0.431 4.391 3.960 0.000 0.000 0.479 99 G HA3 0.431 4.391 3.960 0.000 0.000 0.479 99 G C 0.884 175.801 174.900 0.028 0.000 1.262 99 G CA 0.540 45.651 45.100 0.018 0.000 1.029 99 G HN 1.608 nan 8.290 nan 0.000 0.487 100 A N -0.551 122.281 122.820 0.020 0.000 1.877 100 A HA 0.209 4.529 4.320 0.000 0.000 0.216 100 A C 1.191 178.785 177.584 0.017 0.000 1.186 100 A CA 2.237 54.284 52.037 0.016 0.000 0.620 100 A CB -0.324 18.684 19.000 0.013 0.000 0.822 100 A HN 0.655 nan 8.150 nan 0.000 0.443 101 E N 0.385 120.601 120.200 0.026 0.000 2.261 101 E HA 0.493 4.844 4.350 0.000 0.000 0.239 101 E C -0.543 176.097 176.600 0.066 0.000 0.991 101 E CA -0.496 55.928 56.400 0.040 0.000 0.847 101 E CB 0.859 30.585 29.700 0.044 0.000 1.223 101 E HN 0.498 nan 8.360 nan 0.000 0.446 102 A N 3.640 126.510 122.820 0.082 0.000 2.488 102 A HA 0.265 4.585 4.320 0.000 0.000 0.249 102 A C 0.125 177.928 177.584 0.364 0.000 1.083 102 A CA 0.026 52.169 52.037 0.176 0.000 0.768 102 A CB 0.366 19.532 19.000 0.276 0.000 1.017 102 A HN 0.398 nan 8.150 nan 0.000 0.496 103 R N 1.215 121.918 120.500 0.340 0.000 2.771 103 R HA 0.607 4.947 4.340 0.000 0.000 0.274 103 R C -1.437 175.042 176.300 0.299 0.000 0.987 103 R CA -0.595 55.752 56.100 0.411 0.000 0.908 103 R CB 1.775 32.212 30.300 0.228 0.000 1.213 103 R HN 0.694 nan 8.270 nan 0.000 0.468 104 I N 2.703 123.447 120.570 0.290 0.000 2.448 104 I HA 0.256 4.426 4.170 0.000 0.000 0.281 104 I C -0.614 175.691 176.117 0.314 0.000 1.027 104 I CA -0.718 60.685 61.300 0.171 0.000 1.111 104 I CB 1.622 39.544 38.000 -0.130 0.000 1.236 104 I HN 0.205 nan 8.210 nan 0.000 0.452 105 N N 5.235 124.078 118.700 0.238 0.000 2.422 105 N HA 0.427 5.168 4.740 0.000 0.000 0.266 105 N C -0.242 175.416 175.510 0.247 0.000 1.007 105 N CA -0.220 52.973 53.050 0.239 0.000 0.941 105 N CB 2.011 40.589 38.487 0.151 0.000 1.115 105 N HN 0.610 nan 8.380 nan 0.000 0.492 106 T N -0.948 113.801 114.554 0.325 0.000 2.887 106 T HA 0.538 4.888 4.350 0.000 0.000 0.292 106 T C -0.630 174.229 174.700 0.266 0.000 1.087 106 T CA -0.842 61.443 62.100 0.309 0.000 1.009 106 T CB 2.207 71.355 68.868 0.467 0.000 1.203 106 T HN 0.310 nan 8.240 nan 0.000 0.518 107 Q N 0.702 120.595 119.800 0.154 0.000 2.372 107 Q HA 0.533 4.873 4.340 0.000 0.000 0.273 107 Q C -1.329 174.647 176.000 -0.039 0.000 1.078 107 Q CA -0.952 54.842 55.803 -0.016 0.000 0.806 107 Q CB 2.607 31.309 28.738 -0.060 0.000 1.332 107 Q HN 0.846 nan 8.270 nan 0.000 0.435 108 W N 2.210 123.399 121.300 -0.186 0.000 2.975 108 W HA 0.746 5.405 4.660 -0.001 0.000 0.342 108 W C -1.960 174.362 176.519 -0.329 0.000 1.168 108 W CA -1.058 56.036 57.345 -0.420 0.000 1.141 108 W CB 0.803 29.732 29.460 -0.885 0.000 1.445 108 W HN 0.422 nan 8.180 nan 0.000 0.560 109 L N 3.428 124.678 121.223 0.044 0.000 2.376 109 L HA 0.390 4.731 4.340 0.000 0.000 0.275 109 L C -0.923 175.971 176.870 0.039 0.000 0.987 109 L CA -0.985 53.879 54.840 0.040 0.000 0.828 109 L CB 1.865 43.896 42.059 -0.046 0.000 1.249 109 L HN 0.286 nan 8.230 nan 0.000 0.409 110 L N 3.356 124.657 121.223 0.130 0.000 2.295 110 L HA 0.551 4.891 4.340 0.000 0.000 0.281 110 L C -0.395 176.485 176.870 0.017 0.000 1.018 110 L CA 0.320 55.174 54.840 0.023 0.000 0.841 110 L CB 1.523 43.578 42.059 -0.006 0.000 1.218 110 L HN 0.440 nan 8.230 nan 0.000 0.424 111 T N 3.277 117.831 114.554 0.001 0.000 2.794 111 T HA 0.554 4.904 4.350 0.000 0.000 0.280 111 T C -0.049 174.659 174.700 0.013 0.000 0.987 111 T CA -0.349 61.749 62.100 -0.003 0.000 0.993 111 T CB 1.112 69.975 68.868 -0.009 0.000 0.939 111 T HN 0.658 nan 8.240 nan 0.000 0.449 112 S N 1.438 117.136 115.700 -0.004 0.000 2.608 112 S HA 0.661 5.132 4.470 0.000 0.000 0.291 112 S C 0.713 175.315 174.600 0.004 0.000 1.146 112 S CA -0.882 57.325 58.200 0.011 0.000 1.043 112 S CB 1.382 64.573 63.200 -0.015 0.000 1.037 112 S HN 0.893 nan 8.310 nan 0.000 0.520 113 G N 1.692 110.510 108.800 0.030 0.000 2.380 113 G HA2 0.483 4.444 3.960 0.000 0.000 0.262 113 G HA3 0.483 4.444 3.960 0.000 0.000 0.262 113 G C -0.049 174.834 174.900 -0.027 0.000 1.243 113 G CA -0.234 44.867 45.100 0.002 0.000 0.865 113 G HN 0.723 nan 8.290 nan 0.000 0.513 114 T N -1.348 113.182 114.554 -0.040 0.000 2.841 114 T HA 0.699 5.050 4.350 0.000 0.000 0.296 114 T C 0.319 174.994 174.700 -0.041 0.000 1.166 114 T CA -0.326 61.742 62.100 -0.053 0.000 1.007 114 T CB 1.390 70.208 68.868 -0.083 0.000 1.253 114 T HN 0.803 nan 8.240 nan 0.000 0.511 115 T N -1.081 113.450 114.554 -0.037 0.000 2.860 115 T HA 0.304 4.654 4.350 0.000 0.000 0.299 115 T C 1.122 175.818 174.700 -0.006 0.000 1.045 115 T CA -0.387 61.702 62.100 -0.019 0.000 1.071 115 T CB 0.673 69.535 68.868 -0.011 0.000 0.985 115 T HN 0.824 nan 8.240 nan 0.000 0.537 116 E N 0.679 120.884 120.200 0.008 0.000 2.219 116 E HA -0.172 4.178 4.350 0.000 0.000 0.198 116 E C 2.235 178.868 176.600 0.054 0.000 0.998 116 E CA 1.125 57.540 56.400 0.025 0.000 0.818 116 E CB -0.445 29.269 29.700 0.024 0.000 0.741 116 E HN 0.817 nan 8.360 nan 0.000 0.477 117 A N 0.773 123.628 122.820 0.057 0.000 1.968 117 A HA -0.082 4.238 4.320 0.000 0.000 0.217 117 A C 1.596 179.271 177.584 0.152 0.000 1.169 117 A CA 0.932 53.032 52.037 0.105 0.000 0.638 117 A CB -0.015 19.035 19.000 0.083 0.000 0.812 117 A HN 0.170 nan 8.150 nan 0.000 0.446 118 N N -0.018 118.699 118.700 0.029 0.000 2.268 118 N HA 0.230 4.971 4.740 0.000 0.000 0.204 118 N C 1.363 176.720 175.510 -0.255 0.000 1.124 118 N CA 0.731 53.696 53.050 -0.142 0.000 0.838 118 N CB 0.284 38.676 38.487 -0.157 0.000 0.994 118 N HN 0.442 nan 8.380 nan 0.000 0.489 119 A N 1.363 124.144 122.820 -0.065 0.000 1.933 119 A HA -0.136 4.184 4.320 0.000 0.000 0.218 119 A C 1.923 179.479 177.584 -0.048 0.000 1.175 119 A CA 0.853 52.864 52.037 -0.044 0.000 0.628 119 A CB -0.922 18.100 19.000 0.037 0.000 0.814 119 A HN 0.647 nan 8.150 nan 0.000 0.444 120 W N 1.101 122.398 121.300 -0.005 0.000 2.468 120 W HA -0.094 4.564 4.660 -0.003 0.000 0.262 120 W C 0.652 177.167 176.519 -0.006 0.000 1.241 120 W CA 1.166 58.507 57.345 -0.006 0.000 1.232 120 W CB -0.473 28.983 29.460 -0.007 0.000 1.124 120 W HN 0.521 nan 8.180 nan 0.000 0.597 121 K N 1.114 121.048 120.400 -0.777 0.000 2.896 121 K HA 0.283 4.604 4.320 0.000 0.000 0.210 121 K C 1.038 177.406 176.600 -0.386 0.000 1.116 121 K CA 0.487 56.343 56.287 -0.719 0.000 1.050 121 K CB 0.033 31.727 32.500 -1.343 0.000 0.812 121 K HN -0.042 nan 8.250 nan 0.000 0.462 122 S N -0.535 115.026 115.700 -0.232 0.000 2.503 122 S HA 0.026 4.496 4.470 0.000 0.000 0.217 122 S C 0.442 174.993 174.600 -0.081 0.000 0.999 122 S CA -0.048 58.068 58.200 -0.141 0.000 0.914 122 S CB -0.016 63.126 63.200 -0.096 0.000 0.782 122 S HN 0.203 nan 8.310 nan 0.000 0.520 123 T N 2.884 117.399 114.554 -0.064 0.000 2.791 123 T HA 0.590 4.941 4.350 0.000 0.000 0.288 123 T C -0.597 174.091 174.700 -0.019 0.000 0.999 123 T CA -0.549 61.533 62.100 -0.029 0.000 0.952 123 T CB 1.319 70.175 68.868 -0.021 0.000 0.938 123 T HN 0.204 nan 8.240 nan 0.000 0.444 124 L N 2.980 124.215 121.223 0.020 0.000 2.360 124 L HA 0.798 5.138 4.340 0.000 0.000 0.271 124 L C -0.132 176.745 176.870 0.011 0.000 1.057 124 L CA -1.003 53.863 54.840 0.044 0.000 0.803 124 L CB 1.590 43.734 42.059 0.143 0.000 1.207 124 L HN 0.329 nan 8.230 nan 0.000 0.445 125 V N 1.371 121.172 119.914 -0.189 0.000 2.823 125 V HA 0.986 5.106 4.120 0.000 0.000 0.312 125 V C -0.200 175.330 176.094 -0.940 0.000 1.072 125 V CA 0.173 62.191 62.300 -0.471 0.000 0.937 125 V CB 1.819 33.474 31.823 -0.280 0.000 1.013 125 V HN 0.880 nan 8.190 nan 0.000 0.430 126 G N 3.830 111.641 108.800 -1.649 0.000 2.561 126 G HA2 0.674 4.635 3.960 0.000 0.000 0.310 126 G HA3 0.674 4.635 3.960 0.000 0.000 0.310 126 G C -1.609 172.502 174.900 -1.315 0.000 1.292 126 G CA -0.104 44.020 45.100 -1.626 0.000 0.811 126 G HN 1.653 nan 8.290 nan 0.000 0.482 127 H N -1.337 117.341 119.070 -0.654 0.000 3.026 127 H HA 0.743 5.299 4.556 0.000 0.000 0.352 127 H C -2.020 173.446 175.328 0.230 0.000 1.090 127 H CA -0.962 54.980 56.048 -0.177 0.000 1.268 127 H CB 2.207 31.899 29.762 -0.117 0.000 1.816 127 H HN 0.310 nan 8.280 nan 0.000 0.518 128 D N 2.114 122.810 120.400 0.494 0.000 2.457 128 D HA 0.419 5.060 4.640 0.000 0.000 0.240 128 D C -0.522 175.938 176.300 0.266 0.000 1.041 128 D CA -0.512 53.703 54.000 0.359 0.000 0.861 128 D CB 2.408 43.452 40.800 0.406 0.000 1.394 128 D HN 0.621 nan 8.370 nan 0.000 0.473 129 T N 1.571 116.169 114.554 0.074 0.000 2.786 129 T HA 0.455 4.805 4.350 0.000 0.000 0.283 129 T C -0.490 174.219 174.700 0.014 0.000 0.992 129 T CA -0.464 61.727 62.100 0.150 0.000 0.954 129 T CB 0.254 69.218 68.868 0.160 0.000 0.934 129 T HN 0.049 nan 8.240 nan 0.000 0.440 130 F N 1.686 121.790 119.950 0.256 0.000 2.421 130 F HA 0.520 5.047 4.527 -0.000 0.000 0.337 130 F C 1.069 177.167 175.800 0.496 0.000 1.105 130 F CA -0.711 57.492 58.000 0.339 0.000 1.049 130 F CB 1.616 40.761 39.000 0.240 0.000 1.139 130 F HN 0.313 nan 8.300 nan 0.000 0.479 131 T N 3.038 117.980 114.554 0.647 0.000 2.792 131 T HA 0.241 4.591 4.350 0.000 0.000 0.280 131 T C -0.449 174.469 174.700 0.364 0.000 0.990 131 T CA -0.907 61.482 62.100 0.481 0.000 0.960 131 T CB 1.169 70.204 68.868 0.278 0.000 0.939 131 T HN 0.424 nan 8.240 nan 0.000 0.439 132 K N 2.642 123.009 120.400 -0.055 0.000 2.322 132 K HA 0.413 4.733 4.320 0.000 0.000 0.283 132 K C -0.161 176.244 176.600 -0.325 0.000 1.042 132 K CA -0.471 55.370 56.287 -0.742 0.000 0.958 132 K CB 0.785 32.493 32.500 -1.320 0.000 0.984 132 K HN 0.400 nan 8.250 nan 0.000 0.473 133 V N 6.129 125.862 119.914 -0.302 0.000 2.498 133 V HA 0.207 4.327 4.120 0.000 0.000 0.279 133 V C -0.114 175.892 176.094 -0.146 0.000 1.048 133 V CA -0.045 62.193 62.300 -0.103 0.000 0.967 133 V CB 0.767 32.612 31.823 0.036 0.000 0.988 133 V HN 0.978 nan 8.190 nan 0.000 0.473 134 K N 0.000 120.351 120.400 -0.081 0.000 2.780 134 K HA 0.000 4.320 4.320 0.000 0.000 0.191 134 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 134 K CB 0.000 32.460 32.500 -0.066 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543