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 2x6l_1_A DATA FIRST_RESID 4 DATA SEQUENCE GSDPPTAccF SYTARKLPRN FVVDYYETSS LcSQPAVVFQ TKRSKQVcAD DATA SEQUENCE PSESWVQEYV YDLELN 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.972 3.960 0.019 0.000 0.244 4 G C 0.000 174.887 174.900 -0.021 0.000 0.946 4 G CA 0.000 45.085 45.100 -0.026 0.000 0.502 5 S N 0.428 116.116 115.700 -0.019 0.000 3.657 5 S HA 0.517 4.999 4.470 0.019 0.000 0.183 5 S C -0.303 174.287 174.600 -0.015 0.000 0.995 5 S CA -0.106 58.085 58.200 -0.015 0.000 1.333 5 S CB 1.063 64.256 63.200 -0.012 0.000 1.197 5 S HN 0.344 nan 8.310 nan 0.000 0.856 6 D N 3.511 123.903 120.400 -0.013 0.000 2.749 6 D HA 0.384 5.035 4.640 0.019 0.000 0.338 6 D C -2.325 173.969 176.300 -0.011 0.000 1.236 6 D CA -0.681 53.312 54.000 -0.011 0.000 0.845 6 D CB 0.822 41.618 40.800 -0.007 0.000 1.080 6 D HN 0.392 nan 8.370 nan 0.000 0.497 7 P HA 0.332 nan 4.420 nan 0.000 0.276 7 P C -2.350 174.942 177.300 -0.013 0.000 1.252 7 P CA -0.912 62.179 63.100 -0.015 0.000 0.802 7 P CB 0.288 31.974 31.700 -0.024 0.000 1.035 8 P HA 0.165 nan 4.420 nan 0.000 0.274 8 P C -0.525 176.768 177.300 -0.011 0.000 1.231 8 P CA -0.037 63.063 63.100 0.000 0.000 0.790 8 P CB 0.289 31.997 31.700 0.013 0.000 0.951 9 T N 0.910 115.461 114.554 -0.006 0.000 2.845 9 T HA 0.476 4.837 4.350 0.019 0.000 0.288 9 T C 0.185 174.881 174.700 -0.007 0.000 0.980 9 T CA -0.258 61.830 62.100 -0.021 0.000 1.071 9 T CB 0.894 69.751 68.868 -0.019 0.000 0.941 9 T HN 0.524 nan 8.240 nan 0.000 0.487 10 A N 2.125 124.937 122.820 -0.013 0.000 2.409 10 A HA 0.515 4.847 4.320 0.019 0.000 0.267 10 A C 0.099 177.679 177.584 -0.008 0.000 1.127 10 A CA -0.508 51.545 52.037 0.028 0.000 0.795 10 A CB -0.332 18.731 19.000 0.106 0.000 1.061 10 A HN 0.952 nan 8.150 nan 0.000 0.502 11 c N 1.721 120.272 118.600 -0.083 0.000 2.626 11 c HA 0.539 5.120 4.570 0.019 0.000 0.310 11 c C -0.011 173.825 174.090 -0.423 0.000 1.191 11 c CA -0.749 55.411 56.329 -0.281 0.000 1.517 11 c CB 0.822 43.079 42.510 -0.421 0.000 2.102 11 c HN 0.863 nan 8.230 nan 0.000 0.479 12 c N 2.366 120.707 118.600 -0.432 0.000 2.273 12 c HA 0.445 5.027 4.570 0.019 0.000 0.328 12 c C 0.717 174.444 174.090 -0.605 0.000 1.275 12 c CA -0.339 55.766 56.329 -0.374 0.000 1.704 12 c CB -0.909 41.512 42.510 -0.150 0.000 2.326 12 c HN 0.912 nan 8.230 nan 0.000 0.517 13 F N 1.526 121.399 119.950 -0.128 0.000 2.721 13 F HA 0.171 4.699 4.527 0.000 0.000 0.301 13 F C 1.406 177.052 175.800 -0.257 0.000 1.096 13 F CA 0.107 58.009 58.000 -0.162 0.000 1.308 13 F CB 0.007 38.955 39.000 -0.087 0.000 1.086 13 F HN 0.627 nan 8.300 nan 0.000 0.587 14 S N -1.579 114.007 115.700 -0.191 0.000 2.537 14 S HA 0.606 5.087 4.470 0.019 0.000 0.270 14 S C -1.421 173.022 174.600 -0.262 0.000 1.142 14 S CA -0.762 57.288 58.200 -0.251 0.000 0.870 14 S CB 1.197 64.372 63.200 -0.041 0.000 1.112 14 S HN -0.018 nan 8.310 nan 0.000 0.466 15 Y N 0.819 121.153 120.300 0.057 0.000 2.387 15 Y HA 0.610 5.173 4.550 0.020 0.000 0.330 15 Y C 1.306 177.258 175.900 0.088 0.000 1.133 15 Y CA -0.843 57.293 58.100 0.061 0.000 1.152 15 Y CB 1.271 39.760 38.460 0.048 0.000 1.215 15 Y HN 0.811 nan 8.280 nan 0.000 0.466 16 T N 1.238 115.967 114.554 0.291 0.000 2.946 16 T HA 0.232 4.594 4.350 0.019 0.000 0.312 16 T C 0.918 175.751 174.700 0.222 0.000 1.066 16 T CA 0.429 62.664 62.100 0.225 0.000 1.138 16 T CB 0.281 69.294 68.868 0.242 0.000 1.014 16 T HN 0.850 nan 8.240 nan 0.000 0.544 17 A N 5.330 128.238 122.820 0.147 0.000 2.308 17 A HA 0.318 4.650 4.320 0.019 0.000 0.217 17 A C 1.112 178.734 177.584 0.062 0.000 1.216 17 A CA 0.053 52.160 52.037 0.117 0.000 0.864 17 A CB 0.191 19.241 19.000 0.084 0.000 0.902 17 A HN 0.771 nan 8.150 nan 0.000 0.499 18 R N 0.319 120.839 120.500 0.034 0.000 2.598 18 R HA 0.394 4.746 4.340 0.019 0.000 0.279 18 R C -0.121 176.044 176.300 -0.226 0.000 0.984 18 R CA -0.510 55.541 56.100 -0.082 0.000 0.999 18 R CB 1.178 31.432 30.300 -0.078 0.000 1.114 18 R HN 0.251 nan 8.270 nan 0.000 0.493 19 K N 3.351 123.452 120.400 -0.498 0.000 2.201 19 K HA 0.237 4.569 4.320 0.019 0.000 0.278 19 K C -0.851 175.192 176.600 -0.928 0.000 1.027 19 K CA -0.394 55.194 56.287 -1.164 0.000 0.909 19 K CB 0.686 32.427 32.500 -1.266 0.000 1.062 19 K HN 0.431 nan 8.250 nan 0.000 0.465 20 L N 6.447 127.009 121.223 -1.101 0.000 2.305 20 L HA 0.299 4.651 4.340 0.019 0.000 0.281 20 L C -2.014 174.609 176.870 -0.411 0.000 1.085 20 L CA -2.360 52.157 54.840 -0.539 0.000 0.813 20 L CB 1.011 42.946 42.059 -0.207 0.000 1.157 20 L HN 0.566 nan 8.230 nan 0.000 0.436 21 P HA -0.044 nan 4.420 nan 0.000 0.262 21 P C 0.222 177.425 177.300 -0.161 0.000 1.182 21 P CA -0.088 62.756 63.100 -0.427 0.000 0.761 21 P CB 0.551 31.735 31.700 -0.861 0.000 0.795 22 R N 4.941 125.365 120.500 -0.126 0.000 2.139 22 R HA -0.183 4.169 4.340 0.019 0.000 0.243 22 R C 1.207 177.413 176.300 -0.157 0.000 1.145 22 R CA 1.997 57.865 56.100 -0.387 0.000 0.976 22 R CB -0.866 29.125 30.300 -0.514 0.000 0.866 22 R HN 0.492 nan 8.270 nan 0.000 0.449 23 N N -0.363 118.337 118.700 -0.000 0.000 2.362 23 N HA -0.054 4.697 4.740 0.019 0.000 0.204 23 N C 0.725 176.410 175.510 0.292 0.000 1.166 23 N CA 0.322 53.432 53.050 0.101 0.000 0.831 23 N CB -0.571 37.961 38.487 0.075 0.000 1.008 23 N HN 0.333 nan 8.380 nan 0.000 0.472 24 F N -0.050 119.878 119.950 -0.037 0.000 2.530 24 F HA 0.189 4.727 4.527 0.019 0.000 0.292 24 F C 0.719 176.532 175.800 0.021 0.000 1.109 24 F CA -0.349 57.649 58.000 -0.004 0.000 1.450 24 F CB 0.662 39.662 39.000 0.000 0.000 1.114 24 F HN -0.131 nan 8.300 nan 0.000 0.560 25 V N 1.054 121.085 119.914 0.197 0.000 2.567 25 V HA 0.137 4.268 4.120 0.019 0.000 0.289 25 V C 0.775 176.947 176.094 0.130 0.000 1.049 25 V CA -0.181 62.216 62.300 0.162 0.000 0.969 25 V CB 1.636 33.523 31.823 0.106 0.000 0.995 25 V HN 0.099 nan 8.190 nan 0.000 0.471 26 V N -1.276 118.741 119.914 0.171 0.000 3.356 26 V HA 0.552 4.684 4.120 0.019 0.000 0.274 26 V C -0.106 176.093 176.094 0.175 0.000 1.631 26 V CA 0.195 62.577 62.300 0.136 0.000 1.025 26 V CB 0.784 32.665 31.823 0.096 0.000 0.840 26 V HN 0.778 nan 8.190 nan 0.000 0.419 27 D N -0.625 119.926 120.400 0.252 0.000 2.725 27 D HA 0.490 5.142 4.640 0.019 0.000 0.292 27 D C -1.693 174.839 176.300 0.387 0.000 1.288 27 D CA 0.116 54.279 54.000 0.272 0.000 0.784 27 D CB 2.310 43.203 40.800 0.155 0.000 1.308 27 D HN 0.374 nan 8.370 nan 0.000 0.429 28 Y N -1.185 119.183 120.300 0.114 0.000 2.689 28 Y HA 0.711 5.272 4.550 0.018 0.000 0.333 28 Y C -1.830 174.060 175.900 -0.016 0.000 1.208 28 Y CA -1.168 56.897 58.100 -0.059 0.000 1.055 28 Y CB 0.972 39.320 38.460 -0.186 0.000 1.304 28 Y HN 0.456 nan 8.280 nan 0.000 0.455 29 Y N -1.443 118.686 120.300 -0.285 0.000 2.670 29 Y HA 0.723 5.283 4.550 0.017 0.000 0.334 29 Y C -1.606 174.229 175.900 -0.109 0.000 1.185 29 Y CA -1.677 56.201 58.100 -0.371 0.000 1.053 29 Y CB 1.320 39.635 38.460 -0.243 0.000 1.298 29 Y HN 0.714 nan 8.280 nan 0.000 0.459 30 E N 1.097 121.408 120.200 0.185 0.000 2.212 30 E HA 0.391 4.752 4.350 0.019 0.000 0.270 30 E C -0.708 176.021 176.600 0.214 0.000 0.956 30 E CA -0.896 55.579 56.400 0.125 0.000 0.825 30 E CB 2.090 31.831 29.700 0.068 0.000 1.167 30 E HN 0.766 nan 8.360 nan 0.000 0.400 31 T N -1.084 113.546 114.554 0.126 0.000 2.899 31 T HA 0.106 4.468 4.350 0.019 0.000 0.295 31 T C 0.662 175.383 174.700 0.034 0.000 1.033 31 T CA -0.778 61.387 62.100 0.109 0.000 1.084 31 T CB 1.329 70.226 68.868 0.048 0.000 0.979 31 T HN 0.340 nan 8.240 nan 0.000 0.532 32 S N 1.178 116.881 115.700 0.004 0.000 2.561 32 S HA 0.004 4.486 4.470 0.019 0.000 0.294 32 S C 1.720 176.313 174.600 -0.012 0.000 1.294 32 S CA -0.085 58.106 58.200 -0.016 0.000 1.055 32 S CB -0.149 63.034 63.200 -0.028 0.000 0.819 32 S HN 1.042 nan 8.310 nan 0.000 0.503 33 S N 4.829 120.523 115.700 -0.011 0.000 2.469 33 S HA -0.080 4.401 4.470 0.019 0.000 0.238 33 S C 1.637 176.233 174.600 -0.006 0.000 0.998 33 S CA 0.967 59.163 58.200 -0.007 0.000 0.957 33 S CB -0.593 62.603 63.200 -0.006 0.000 0.764 33 S HN 0.739 nan 8.310 nan 0.000 0.514 34 L N 0.926 122.143 121.223 -0.009 0.000 2.362 34 L HA 0.033 4.385 4.340 0.019 0.000 0.219 34 L C 1.264 178.133 176.870 -0.001 0.000 1.134 34 L CA -0.191 54.647 54.840 -0.003 0.000 0.807 34 L CB -0.752 41.305 42.059 -0.003 0.000 0.927 34 L HN 0.406 nan 8.230 nan 0.000 0.447 35 c N -0.590 117.999 118.600 -0.019 0.000 2.649 35 c HA 0.058 4.639 4.570 0.019 0.000 0.377 35 c C 2.304 176.384 174.090 -0.017 0.000 1.321 35 c CA -0.067 56.237 56.329 -0.042 0.000 2.368 35 c CB 1.252 43.694 42.510 -0.114 0.000 2.597 35 c HN 0.517 nan 8.230 nan 0.000 0.678 36 S N 0.164 115.861 115.700 -0.005 0.000 2.453 36 S HA -0.063 4.418 4.470 0.019 0.000 0.231 36 S C 0.304 174.919 174.600 0.024 0.000 1.005 36 S CA 0.692 58.920 58.200 0.048 0.000 0.949 36 S CB -0.351 62.936 63.200 0.145 0.000 0.774 36 S HN 0.932 nan 8.310 nan 0.000 0.510 37 Q N -0.315 119.475 119.800 -0.016 0.000 2.511 37 Q HA 0.721 5.073 4.340 0.019 0.000 0.289 37 Q C -3.502 172.510 176.000 0.019 0.000 1.021 37 Q CA -2.428 53.386 55.803 0.019 0.000 0.785 37 Q CB 0.816 29.582 28.738 0.046 0.000 1.472 37 Q HN -0.004 nan 8.270 nan 0.000 0.411 38 P HA 0.589 nan 4.420 nan 0.000 0.276 38 P C -1.460 175.893 177.300 0.088 0.000 1.244 38 P CA -0.309 62.813 63.100 0.038 0.000 0.801 38 P CB 1.106 32.814 31.700 0.012 0.000 1.006 39 A N 0.507 123.347 122.820 0.033 0.000 2.599 39 A HA 0.550 4.881 4.320 0.019 0.000 0.294 39 A C -1.632 175.903 177.584 -0.083 0.000 1.055 39 A CA -0.480 51.584 52.037 0.045 0.000 0.683 39 A CB 0.905 19.982 19.000 0.129 0.000 1.278 39 A HN 0.263 nan 8.150 nan 0.000 0.412 40 V N 1.377 121.174 119.914 -0.195 0.000 2.417 40 V HA 0.544 4.676 4.120 0.019 0.000 0.291 40 V C -0.464 175.357 176.094 -0.456 0.000 1.024 40 V CA -0.504 61.578 62.300 -0.363 0.000 0.861 40 V CB 1.650 33.133 31.823 -0.566 0.000 0.985 40 V HN 0.745 nan 8.190 nan 0.000 0.436 41 V N 5.798 125.353 119.914 -0.598 0.000 2.334 41 V HA 0.469 4.601 4.120 0.019 0.000 0.281 41 V C -0.434 175.330 176.094 -0.550 0.000 1.016 41 V CA -0.495 61.449 62.300 -0.594 0.000 0.832 41 V CB 0.967 32.256 31.823 -0.891 0.000 0.999 41 V HN 0.611 nan 8.190 nan 0.000 0.439 42 F N 2.673 122.588 119.950 -0.058 0.000 2.379 42 F HA 0.520 5.059 4.527 0.021 0.000 0.332 42 F C 0.749 176.589 175.800 0.067 0.000 1.096 42 F CA -0.402 57.640 58.000 0.069 0.000 1.105 42 F CB 1.144 40.253 39.000 0.183 0.000 1.189 42 F HN 0.422 nan 8.300 nan 0.000 0.515 43 Q N 1.374 121.364 119.800 0.317 0.000 2.333 43 Q HA 0.388 4.740 4.340 0.019 0.000 0.265 43 Q C -0.165 175.963 176.000 0.215 0.000 0.989 43 Q CA -0.908 55.024 55.803 0.215 0.000 0.842 43 Q CB 1.881 30.723 28.738 0.173 0.000 1.262 43 Q HN 0.761 nan 8.270 nan 0.000 0.451 44 T N -1.482 113.174 114.554 0.172 0.000 2.847 44 T HA 0.219 4.580 4.350 0.019 0.000 0.279 44 T C 1.017 175.758 174.700 0.068 0.000 0.984 44 T CA -0.720 61.464 62.100 0.140 0.000 0.988 44 T CB 1.274 70.222 68.868 0.133 0.000 1.040 44 T HN 0.599 nan 8.240 nan 0.000 0.528 45 K N 0.248 120.655 120.400 0.011 0.000 2.063 45 K HA -0.059 4.273 4.320 0.019 0.000 0.208 45 K C 2.291 178.867 176.600 -0.040 0.000 1.048 45 K CA 1.351 57.618 56.287 -0.032 0.000 0.928 45 K CB -0.170 32.266 32.500 -0.106 0.000 0.713 45 K HN 0.609 nan 8.250 nan 0.000 0.442 46 R N -0.544 119.917 120.500 -0.066 0.000 2.323 46 R HA 0.039 4.391 4.340 0.019 0.000 0.198 46 R C -0.009 176.292 176.300 0.002 0.000 0.988 46 R CA 0.761 56.835 56.100 -0.044 0.000 1.041 46 R CB 0.046 30.306 30.300 -0.067 0.000 0.926 46 R HN 0.268 nan 8.270 nan 0.000 0.476 47 S N -0.771 114.944 115.700 0.026 0.000 3.391 47 S HA -0.131 4.350 4.470 0.019 0.000 0.283 47 S C -0.516 174.123 174.600 0.065 0.000 1.272 47 S CA 0.800 59.029 58.200 0.049 0.000 0.912 47 S CB -0.769 62.452 63.200 0.035 0.000 1.109 47 S HN 0.423 nan 8.310 nan 0.000 0.648 48 K N 0.941 121.386 120.400 0.074 0.000 2.098 48 K HA 0.523 4.855 4.320 0.019 0.000 0.244 48 K C 0.254 176.924 176.600 0.116 0.000 1.014 48 K CA -0.523 55.817 56.287 0.088 0.000 0.917 48 K CB 0.382 32.935 32.500 0.089 0.000 1.072 48 K HN 0.243 nan 8.250 nan 0.000 0.477 49 Q N 1.115 120.983 119.800 0.114 0.000 2.310 49 Q HA 0.365 4.717 4.340 0.019 0.000 0.270 49 Q C -1.307 174.765 176.000 0.120 0.000 1.025 49 Q CA -0.770 55.103 55.803 0.115 0.000 0.772 49 Q CB 2.176 30.977 28.738 0.106 0.000 1.253 49 Q HN 0.235 nan 8.270 nan 0.000 0.450 50 V N 1.853 121.858 119.914 0.151 0.000 2.407 50 V HA 0.242 4.373 4.120 0.019 0.000 0.291 50 V C 0.021 176.214 176.094 0.165 0.000 1.018 50 V CA -0.859 61.554 62.300 0.188 0.000 0.842 50 V CB 1.607 33.596 31.823 0.276 0.000 0.996 50 V HN 0.886 nan 8.190 nan 0.000 0.426 51 c N 4.842 123.522 118.600 0.134 0.000 2.648 51 c HA 0.645 5.227 4.570 0.019 0.000 0.415 51 c C 0.969 175.201 174.090 0.235 0.000 1.366 51 c CA -0.084 56.325 56.329 0.133 0.000 1.756 51 c CB -0.730 41.854 42.510 0.124 0.000 2.549 51 c HN 1.012 nan 8.230 nan 0.000 0.597 52 A N 2.875 125.782 122.820 0.145 0.000 2.401 52 A HA 0.588 4.919 4.320 0.019 0.000 0.310 52 A C -0.597 176.791 177.584 -0.326 0.000 1.075 52 A CA -0.385 51.682 52.037 0.051 0.000 0.746 52 A CB 0.727 19.760 19.000 0.055 0.000 1.277 52 A HN 0.785 nan 8.150 nan 0.000 0.425 53 D N 2.032 122.030 120.400 -0.670 0.000 2.371 53 D HA 0.249 4.901 4.640 0.019 0.000 0.256 53 D C -1.667 174.236 176.300 -0.662 0.000 1.193 53 D CA -1.491 51.779 54.000 -1.217 0.000 0.881 53 D CB 1.240 41.520 40.800 -0.866 0.000 1.143 53 D HN 0.108 nan 8.370 nan 0.000 0.473 54 P HA -0.005 nan 4.420 nan 0.000 0.226 54 P C 0.764 177.899 177.300 -0.276 0.000 1.153 54 P CA 0.507 63.402 63.100 -0.342 0.000 0.777 54 P CB 0.367 31.931 31.700 -0.227 0.000 0.794 55 S N -0.947 114.589 115.700 -0.273 0.000 2.603 55 S HA 0.038 4.520 4.470 0.019 0.000 0.220 55 S C 0.688 175.180 174.600 -0.180 0.000 0.967 55 S CA 0.239 58.331 58.200 -0.180 0.000 0.920 55 S CB -0.441 62.681 63.200 -0.131 0.000 0.773 55 S HN 0.304 nan 8.310 nan 0.000 0.529 56 E N 1.054 121.093 120.200 -0.268 0.000 2.313 56 E HA 0.189 4.551 4.350 0.019 0.000 0.272 56 E C 0.873 177.318 176.600 -0.257 0.000 1.038 56 E CA -0.208 56.046 56.400 -0.244 0.000 0.863 56 E CB 1.122 30.626 29.700 -0.326 0.000 1.060 56 E HN 0.149 nan 8.360 nan 0.000 0.402 57 S N 3.721 119.350 115.700 -0.118 0.000 2.356 57 S HA -0.138 4.343 4.470 0.019 0.000 0.223 57 S C 1.703 176.259 174.600 -0.074 0.000 1.032 57 S CA 1.478 59.638 58.200 -0.067 0.000 1.005 57 S CB -0.274 62.930 63.200 0.007 0.000 0.867 57 S HN 0.811 nan 8.310 nan 0.000 0.449 58 W N 1.606 122.817 121.300 -0.148 0.000 2.374 58 W HA -0.011 4.661 4.660 0.021 0.000 0.288 58 W C 1.559 177.862 176.519 -0.360 0.000 1.218 58 W CA 0.994 58.175 57.345 -0.274 0.000 1.245 58 W CB -1.174 28.041 29.460 -0.408 0.000 1.126 58 W HN 0.190 nan 8.180 nan 0.000 0.545 59 V N 2.267 121.472 119.914 -1.182 0.000 2.295 59 V HA -0.312 3.820 4.120 0.019 0.000 0.246 59 V C 2.860 178.778 176.094 -0.293 0.000 1.049 59 V CA 2.249 63.965 62.300 -0.973 0.000 1.024 59 V CB -0.985 30.260 31.823 -0.964 0.000 0.648 59 V HN 0.124 nan 8.190 nan 0.000 0.447 60 Q N -0.400 119.276 119.800 -0.207 0.000 2.311 60 Q HA -0.123 4.229 4.340 0.019 0.000 0.203 60 Q C 2.146 178.250 176.000 0.173 0.000 0.954 60 Q CA 1.078 56.890 55.803 0.015 0.000 0.885 60 Q CB -0.158 28.600 28.738 0.034 0.000 0.963 60 Q HN 0.794 nan 8.270 nan 0.000 0.471 61 E N 0.021 120.285 120.200 0.107 0.000 2.028 61 E HA -0.166 4.196 4.350 0.019 0.000 0.191 61 E C 1.588 178.390 176.600 0.337 0.000 0.988 61 E CA 0.708 57.226 56.400 0.197 0.000 0.799 61 E CB -0.113 29.720 29.700 0.222 0.000 0.755 61 E HN 0.457 nan 8.360 nan 0.000 0.447 62 Y N 0.186 120.537 120.300 0.084 0.000 2.165 62 Y HA -0.243 4.319 4.550 0.020 0.000 0.286 62 Y C 2.560 178.493 175.900 0.055 0.000 1.155 62 Y CA 0.650 58.799 58.100 0.081 0.000 1.164 62 Y CB -0.008 38.460 38.460 0.013 0.000 0.978 62 Y HN 0.000 nan 8.280 nan 0.000 0.513 63 V N -0.838 119.151 119.914 0.125 0.000 2.287 63 V HA -0.348 3.784 4.120 0.019 0.000 0.248 63 V C 1.797 177.775 176.094 -0.194 0.000 1.053 63 V CA 1.883 63.958 62.300 -0.374 0.000 1.027 63 V CB -0.842 30.652 31.823 -0.547 0.000 0.646 63 V HN 0.380 nan 8.190 nan 0.000 0.447 64 Y N 0.513 120.769 120.300 -0.073 0.000 2.114 64 Y HA -0.270 4.291 4.550 0.019 0.000 0.284 64 Y C 2.463 178.373 175.900 0.016 0.000 1.143 64 Y CA 2.188 60.279 58.100 -0.014 0.000 1.135 64 Y CB -0.615 37.846 38.460 0.000 0.000 0.980 64 Y HN 0.348 nan 8.280 nan 0.000 0.499 65 D N -0.172 120.346 120.400 0.196 0.000 2.123 65 D HA -0.185 4.467 4.640 0.019 0.000 0.196 65 D C 2.034 178.391 176.300 0.096 0.000 0.992 65 D CA 1.290 55.360 54.000 0.115 0.000 0.833 65 D CB -0.303 40.533 40.800 0.060 0.000 0.954 65 D HN 0.265 nan 8.370 nan 0.000 0.455 66 L N -0.185 121.103 121.223 0.107 0.000 2.083 66 L HA -0.118 4.234 4.340 0.019 0.000 0.209 66 L C 2.407 179.390 176.870 0.189 0.000 1.083 66 L CA 1.161 56.101 54.840 0.167 0.000 0.752 66 L CB -0.307 41.918 42.059 0.277 0.000 0.899 66 L HN 0.083 nan 8.230 nan 0.000 0.433 67 E N 0.148 120.445 120.200 0.161 0.000 2.076 67 E HA -0.110 4.251 4.350 0.019 0.000 0.190 67 E C 2.104 178.756 176.600 0.087 0.000 0.979 67 E CA 1.081 57.572 56.400 0.150 0.000 0.807 67 E CB 0.055 29.808 29.700 0.089 0.000 0.761 67 E HN 0.338 nan 8.360 nan 0.000 0.454 68 L N 0.229 121.500 121.223 0.081 0.000 2.130 68 L HA 0.106 4.458 4.340 0.019 0.000 0.200 68 L C 0.692 177.601 176.870 0.066 0.000 1.075 68 L CA 0.317 55.202 54.840 0.075 0.000 0.768 68 L CB -0.460 41.658 42.059 0.099 0.000 0.933 68 L HN 0.065 nan 8.230 nan 0.000 0.451 69 N N 0.000 118.741 118.700 0.069 0.000 1.763 69 N HA 0.000 4.752 4.740 0.019 0.000 0.220 69 N CA 0.000 53.081 53.050 0.052 0.000 0.885 69 N CB 0.000 38.514 38.487 0.045 0.000 1.341 69 N HN 0.000 nan 8.380 nan 0.000 0.667